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#\#CIF_1.0 ################################################################################ # # # This CIF is a part of the B-IncStrDB # # (Bilbao Incommensurate Structures Database) # # http://www.cryst.ehu.eus/bincstrdb/ # # # # Please note that the structure of the CIF file may differ from the one # # deposited, as it may have been modified to comply with the standard. The # # file has been validated against official dictionaries as well as local # # dictionaries including non-standard data names used by SHELXL (Sheldrick, # # G. M. (2008). Acta Cryst. A 64, 112-122) and JANA (Petricek, V., Dusek, M. # # and Palatinus, L. (2014), Z. Kristallogr. 229, 345-352). # # # # For comments and/or criticisms, please e-mail to administrador-bcs@ehu.es # # # ################################################################################ #============================================================================== data_global #============================================================================== _publ_contact_author 'Christensen, Kirsten E.' _publ_contact_author_address ;Chemical Crystallography Department Chemistry Research Laboratory University of Oxford Mansfield Road Oxford OX1 3TA UK ; _publ_contact_author_email kirsten.christensen@chem.ox.ac.uk loop_ _publ_author_name _publ_author_address 'Kim, Yejin' ;Chemical Crystallography Department Chemistry Research Laboratory University of Oxford Mansfield Road Oxford OX1 3TA UK ; 'McKinley, Emma J.' ;Chemical Crystallography Department Chemistry Research Laboratory University of Oxford Mansfield Road Oxford OX1 3TA UK ; 'Christensen, Kirsten E.' ;Chemical Crystallography Department Chemistry Research Laboratory University of Oxford Mansfield Road Oxford OX1 3TA UK ; 'Rees, Nicholas H.' ;Chemistry Research Laboratory University of Oxford Mansfield Road Oxford OX1 3TA UK ; 'Thompson, Amber L.' ;Chemical Crystallography Department Chemistry Research Laboratory University of Oxford Mansfield Road Oxford OX1 3TA UK ; _journal_name_full 'Journal of Crystal Growth and Design' _journal_volume 14 _journal_page_first 6294 _journal_page_last 6301 _journal_year 2014 _journal_paper_doi https://dx.doi.org/10.1021/cg500983s _publ_section_title ; Towards the Understanding of Modulation in Molecular Materials: Barluenga's Reagent and its Analogues. ; _publ_section_abstract ; Investigations into the phase transition of Barluenga's reagent revealed a transient incommensurately modulated phase; the structures are presented herein. In order to understand the origin of the modulated phase and the chemistry that can affect it, analogues of Barluenga's reagent were synthesized and studied. In this context, the halogen and anion can easily be exchanged. Studying different analogues led to the development of the "Ratchet Model" to describe the behavior in the solid state leading to a better understanding of modulation in this class of molecular crystal structures. ; #============================================================================== data_IPy2ClO4-250K-superstructure #============================================================================== # This CIF has been generated with JANA2006 as a 10 fold # approximation along b to the incommensurately modulated # structure. # _chemical_formula_sum 'C10 H10 Cl1 I1 N2 O4' _space_group_crystal_system triclinic _space_group_name_H-M_alt 'P 1' _space_group_name_Hall 'P 1' _space_group_IT_number 1 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z _cell_length_a 12.4327(8) _cell_length_b 80.8290(5) _cell_length_c 14.8445(12) _cell_angle_alpha 90.000(6) _cell_angle_beta 113.272(7) _cell_angle_gamma 90.000(5) _cell_volume 13703.9(16) _cell_formula_units_Z 4 _exptl_crystal_type_of_structure cryst loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0.0031 0.0016 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Cl 0.1435 0.1514 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' I -0.4867 1.7423 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' N 0.0061 0.0032 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' O 0.0106 0.0058 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_disorder_assembly _atom_site_disorder_group I1-1 I 0.749586 0.02544 0.003625 Uani 0.0527 1 1 d . . . I1-2 I 0.749461 0.225573 0.004718 Uani 0.0527 1 1 d . . . I1-3 I 0.749606 0.425419 0.003453 Uani 0.0527 1 1 d . . . I1-4 I 0.749947 0.625056 0.000463 Uani 0.0527 1 1 d . . . I1-5 I 0.74986 0.725149 0.001228 Uani 0.0527 1 1 d . . . I1-6 I 0.749551 0.925478 0.003935 Uani 0.0527 1 1 d . . . I1-7 I 0.750509 0.124459 0.99554 Uani 0.0527 1 1 d . . . I1-8 I 0.750499 0.32447 0.995632 Uani 0.0527 1 1 d . . . I1-9 I 0.750239 0.524746 0.997907 Uani 0.0527 1 1 d . . . I1-10 I 0.750315 0.824665 0.997241 Uani 0.0527 1 1 d . . . I1-11 I 0.249735 0.075282 0.002322 Uani 0.0527 1 1 d . . . I1-12 I 0.249709 0.375309 0.002545 Uani 0.0527 1 1 d . . . I1-13 I 0.249482 0.575551 0.004538 Uani 0.0527 1 1 d . . . I1-14 I 0.249513 0.775518 0.004263 Uani 0.0527 1 1 d . . . I1-15 I 0.249788 0.975226 0.001858 Uani 0.0527 1 1 d . . . I1-16 I 0.250082 0.174913 0.99928 Uani 0.0527 1 1 d . . . I1-17 I 0.250111 0.274882 0.999025 Uani 0.0527 1 1 d . . . I1-18 I 0.250432 0.47454 0.996214 Uani 0.0527 1 1 d . . . I1-19 I 0.250537 0.674429 0.995296 Uani 0.0527 1 1 d . . . I1-20 I 0.250374 0.874603 0.996729 Uani 0.0527 1 1 d . . . I1-21 I 0.249586 0.02456 0.503625 Uani 0.0527 1 1 d . . . I1-22 I 0.250509 0.125541 0.495541 Uani 0.0527 1 1 d . . . I1-23 I 0.249461 0.224427 0.504718 Uani 0.0527 1 1 d . . . I1-24 I 0.250499 0.32553 0.495632 Uani 0.0527 1 1 d . . . I1-25 I 0.249606 0.424581 0.503453 Uani 0.0527 1 1 d . . . I1-26 I 0.250239 0.525254 0.497907 Uani 0.0527 1 1 d . . . I1-27 I 0.249947 0.624944 0.500463 Uani 0.0527 1 1 d . . . I1-28 I 0.24986 0.724851 0.501228 Uani 0.0527 1 1 d . . . I1-29 I 0.250315 0.825335 0.497241 Uani 0.0527 1 1 d . . . I1-30 I 0.249551 0.924522 0.503935 Uani 0.0527 1 1 d . . . I1-31 I 0.749735 0.074718 0.502322 Uani 0.0527 1 1 d . . . I1-32 I 0.750082 0.175087 0.49928 Uani 0.0527 1 1 d . . . I1-33 I 0.750111 0.275118 0.499025 Uani 0.0527 1 1 d . . . I1-34 I 0.749709 0.374691 0.502545 Uani 0.0527 1 1 d . . . I1-35 I 0.750432 0.47546 0.496214 Uani 0.0527 1 1 d . . . I1-36 I 0.749482 0.574449 0.504538 Uani 0.0527 1 1 d . . . I1-37 I 0.750537 0.675571 0.495296 Uani 0.0527 1 1 d . . . I1-38 I 0.749513 0.774482 0.504263 Uani 0.0527 1 1 d . . . I1-39 I 0.750374 0.875397 0.496729 Uani 0.0527 1 1 d . . . I1-40 I 0.749788 0.974774 0.501858 Uani 0.0527 1 1 d . . . N1-1 N 0.678609 0.003773 0.0594 Uani 0.0544 1 1 d . . . N1-2 N 0.680972 0.103802 0.058137 Uani 0.0544 1 1 d . . . N1-3 N 0.677746 0.204897 0.067213 Uani 0.0544 1 1 d . . . N1-4 N 0.681419 0.302819 0.051497 Uani 0.0544 1 1 d . . . N1-5 N 0.677773 0.405612 0.071824 Uani 0.0544 1 1 d . . . N1-6 N 0.680921 0.502465 0.04951 Uani 0.0544 1 1 d . . . N1-7 N 0.678677 0.60556 0.07093 Uani 0.0544 1 1 d . . . N1-8 N 0.679727 0.702917 0.05317 Uani 0.0544 1 1 d . . . N1-9 N 0.680007 0.804767 0.064977 Uani 0.0544 1 1 d . . . N1-10 N 0.678433 0.903948 0.060647 Uani 0.0544 1 1 d . . . N1-11 N 0.178067 0.055691 0.072159 Uani 0.0544 1 1 d . . . N1-12 N 0.18047 0.152562 0.050417 Uani 0.0544 1 1 d . . . N1-13 N 0.179226 0.255298 0.068898 Uani 0.0544 1 1 d . . . N1-14 N 0.179151 0.353309 0.056064 Uani 0.0544 1 1 d . . . N1-15 N 0.180536 0.454295 0.061594 Uani 0.0544 1 1 d . . . N1-16 N 0.178019 0.554439 0.064082 Uani 0.0544 1 1 d . . . N1-17 N 0.181342 0.653183 0.053897 Uani 0.0544 1 1 d . . . N1-18 N 0.177642 0.755389 0.070464 Uani 0.0544 1 1 d . . . N1-19 N 0.181242 0.852518 0.049654 Uani 0.0544 1 1 d . . . N1-20 N 0.178207 0.955683 0.07202 Uani 0.0544 1 1 d . . . N1-21 N 0.319553 0.004382 0.437784 Uani 0.0544 1 1 d . . . N1-22 N 0.321916 0.104352 0.436521 Uani 0.0544 1 1 d . . . N1-23 N 0.31869 0.203258 0.445597 Uani 0.0544 1 1 d . . . N1-24 N 0.322363 0.305335 0.429881 Uani 0.0544 1 1 d . . . N1-25 N 0.318717 0.402543 0.450208 Uani 0.0544 1 1 d . . . N1-26 N 0.321865 0.50569 0.427894 Uani 0.0544 1 1 d . . . N1-27 N 0.319621 0.602595 0.449314 Uani 0.0544 1 1 d . . . N1-28 N 0.320671 0.705238 0.431554 Uani 0.0544 1 1 d . . . N1-29 N 0.320951 0.803388 0.443361 Uani 0.0544 1 1 d . . . N1-30 N 0.319378 0.904206 0.439031 Uani 0.0544 1 1 d . . . N1-31 N 0.819011 0.052464 0.450543 Uani 0.0544 1 1 d . . . N1-32 N 0.821414 0.155592 0.428801 Uani 0.0544 1 1 d . . . N1-33 N 0.82017 0.252857 0.447282 Uani 0.0544 1 1 d . . . N1-34 N 0.820095 0.354846 0.434448 Uani 0.0544 1 1 d . . . N1-35 N 0.82148 0.45386 0.439977 Uani 0.0544 1 1 d . . . N1-36 N 0.818963 0.553715 0.442466 Uani 0.0544 1 1 d . . . N1-37 N 0.822286 0.654972 0.432281 Uani 0.0544 1 1 d . . . N1-38 N 0.818586 0.752766 0.448848 Uani 0.0544 1 1 d . . . N1-39 N 0.822186 0.855637 0.428038 Uani 0.0544 1 1 d . . . N1-40 N 0.819151 0.952472 0.450404 Uani 0.0544 1 1 d . . . N1-41 N 0.320197 0.095077 0.933888 Uani 0.0544 1 1 d . . . N1-42 N 0.320068 0.197199 0.947708 Uani 0.0544 1 1 d . . . N1-43 N 0.321503 0.294379 0.928563 Uani 0.0544 1 1 d . . . N1-44 N 0.318947 0.397533 0.950561 Uani 0.0544 1 1 d . . . N1-45 N 0.322294 0.494453 0.928551 Uani 0.0544 1 1 d . . . N1-46 N 0.318588 0.597062 0.947731 Uani 0.0544 1 1 d . . . N1-47 N 0.322174 0.695261 0.933857 Uani 0.0544 1 1 d . . . N1-48 N 0.319171 0.796022 0.940634 Uani 0.0544 1 1 d . . . N1-49 N 0.321204 0.896399 0.941829 Uani 0.0544 1 1 d . . . N1-50 N 0.320404 0.994932 0.932816 Uani 0.0544 1 1 d . . . N1-51 N 0.818681 0.047427 0.950037 Uani 0.0544 1 1 d . . . N1-52 N 0.822362 0.144722 0.930253 Uani 0.0544 1 1 d . . . N1-53 N 0.818727 0.246664 0.945071 Uani 0.0544 1 1 d . . . N1-54 N 0.821846 0.345735 0.937132 Uani 0.0544 1 1 d . . . N1-55 N 0.819646 0.445531 0.937167 Uani 0.0544 1 1 d . . . N1-56 N 0.820644 0.546842 0.945041 Uani 0.0544 1 1 d . . . N1-57 N 0.820977 0.644594 0.930275 Uani 0.0544 1 1 d . . . N1-58 N 0.819355 0.747489 0.950026 Uani 0.0544 1 1 d . . . N1-59 N 0.822056 0.84432 0.92784 Uani 0.0544 1 1 d . . . N1-60 N 0.818625 0.947354 0.949597 Uani 0.0544 1 1 d . . . N1-61 N 0.679253 0.096768 0.555504 Uani 0.0544 1 1 d . . . N1-62 N 0.679124 0.194646 0.569324 Uani 0.0544 1 1 d . . . N1-63 N 0.680559 0.297466 0.550179 Uani 0.0544 1 1 d . . . N1-64 N 0.678003 0.394312 0.572177 Uani 0.0544 1 1 d . . . N1-65 N 0.68135 0.497392 0.550167 Uani 0.0544 1 1 d . . . N1-66 N 0.677644 0.594783 0.569347 Uani 0.0544 1 1 d . . . N1-67 N 0.68123 0.696585 0.555473 Uani 0.0544 1 1 d . . . N1-68 N 0.678227 0.795824 0.56225 Uani 0.0544 1 1 d . . . N1-69 N 0.68026 0.895446 0.563445 Uani 0.0544 1 1 d . . . N1-70 N 0.67946 0.996914 0.554432 Uani 0.0544 1 1 d . . . N1-71 N 0.177737 0.044418 0.571653 Uani 0.0544 1 1 d . . . N1-72 N 0.181418 0.147123 0.551869 Uani 0.0544 1 1 d . . . N1-73 N 0.177783 0.245181 0.566687 Uani 0.0544 1 1 d . . . N1-74 N 0.180902 0.34611 0.558748 Uani 0.0544 1 1 d . . . N1-75 N 0.178702 0.446314 0.558783 Uani 0.0544 1 1 d . . . N1-76 N 0.1797 0.545003 0.566657 Uani 0.0544 1 1 d . . . N1-77 N 0.180033 0.647252 0.551891 Uani 0.0544 1 1 d . . . N1-78 N 0.178411 0.744356 0.571642 Uani 0.0544 1 1 d . . . N1-79 N 0.181112 0.847525 0.549456 Uani 0.0544 1 1 d . . . N1-80 N 0.177681 0.944492 0.571213 Uani 0.0544 1 1 d . . . C1-1 C 0.664076 0.005356 0.143856 Uani 0.0673 1 1 d . . . C1-2 C 0.676736 0.105401 0.144876 Uani 0.0673 1 1 d . . . C1-3 C 0.665234 0.20741 0.151911 Uani 0.0673 1 1 d . . . C1-4 C 0.674093 0.303606 0.137729 Uani 0.0673 1 1 d . . . C1-5 C 0.669021 0.408713 0.157227 Uani 0.0673 1 1 d . . . C1-6 C 0.669651 0.502962 0.134931 Uani 0.0673 1 1 d . . . C1-7 C 0.673545 0.608614 0.157147 Uani 0.0673 1 1 d . . . C1-8 C 0.66563 0.70379 0.137879 Uani 0.0673 1 1 d . . . C1-9 C 0.676543 0.807163 0.15171 Uani 0.0673 1 1 d . . . C1-10 C 0.664041 0.905677 0.145102 Uani 0.0673 1 1 d . . . C1-11 C 0.170985 0.058857 0.157918 Uani 0.0673 1 1 d . . . C1-12 C 0.167761 0.153141 0.1355 Uani 0.0673 1 1 d . . . C1-13 C 0.175118 0.258135 0.15539 Uani 0.0673 1 1 d . . . C1-14 C 0.164578 0.354508 0.140596 Uani 0.0673 1 1 d . . . C1-15 C 0.17694 0.4563 0.148384 Uani 0.0673 1 1 d . . . C1-16 C 0.164351 0.556574 0.148608 Uani 0.0673 1 1 d . . . C1-17 C 0.175541 0.654269 0.140401 Uani 0.0673 1 1 d . . . C1-18 C 0.167195 0.758308 0.155531 Uani 0.0673 1 1 d . . . C1-19 C 0.171619 0.853057 0.135432 Uani 0.0673 1 1 d . . . C1-20 C 0.171688 0.958842 0.157906 Uani 0.0673 1 1 d . . . C1-21 C 0.323088 0.00646 0.350996 Uani 0.0673 1 1 d . . . C1-22 C 0.335748 0.106415 0.352016 Uani 0.0673 1 1 d . . . C1-23 C 0.324246 0.204406 0.359051 Uani 0.0673 1 1 d . . . C1-24 C 0.333105 0.30821 0.344869 Uani 0.0673 1 1 d . . . C1-25 C 0.328033 0.403103 0.364367 Uani 0.0673 1 1 d . . . C1-26 C 0.328663 0.508854 0.342071 Uani 0.0673 1 1 d . . . C1-27 C 0.332557 0.603202 0.364287 Uani 0.0673 1 1 d . . . C1-28 C 0.324642 0.708026 0.345019 Uani 0.0673 1 1 d . . . C1-29 C 0.335555 0.804653 0.35885 Uani 0.0673 1 1 d . . . C1-30 C 0.323052 0.906139 0.352241 Uani 0.0673 1 1 d . . . C1-31 C 0.829997 0.052959 0.365058 Uani 0.0673 1 1 d . . . C1-32 C 0.826773 0.158675 0.34264 Uani 0.0673 1 1 d . . . C1-33 C 0.834129 0.253681 0.36253 Uani 0.0673 1 1 d . . . C1-34 C 0.82359 0.357308 0.347736 Uani 0.0673 1 1 d . . . C1-35 C 0.835952 0.455516 0.355524 Uani 0.0673 1 1 d . . . C1-36 C 0.823363 0.555242 0.355748 Uani 0.0673 1 1 d . . . C1-37 C 0.834552 0.657547 0.347541 Uani 0.0673 1 1 d . . . C1-38 C 0.826207 0.753508 0.362671 Uani 0.0673 1 1 d . . . C1-39 C 0.830631 0.858759 0.342572 Uani 0.0673 1 1 d . . . C1-40 C 0.8307 0.952974 0.365046 Uani 0.0673 1 1 d . . . C1-41 C 0.32374 0.092551 0.8472 Uani 0.0673 1 1 d . . . C1-42 C 0.333875 0.196422 0.862913 Uani 0.0673 1 1 d . . . C1-43 C 0.327098 0.291273 0.84246 Uani 0.0673 1 1 d . . . C1-44 C 0.329642 0.397035 0.865012 Uani 0.0673 1 1 d . . . C1-45 C 0.331659 0.491404 0.843273 Uani 0.0673 1 1 d . . . C1-46 C 0.325341 0.596178 0.861393 Uani 0.0673 1 1 d . . . C1-47 C 0.335144 0.692878 0.849231 Uani 0.0673 1 1 d . . . C1-48 C 0.323122 0.794278 0.853864 Uani 0.0673 1 1 d . . . C1-49 C 0.335812 0.894959 0.857358 Uani 0.0673 1 1 d . . . C1-50 C 0.324093 0.992285 0.846188 Uani 0.0673 1 1 d . . . C1-51 C 0.82769 0.046843 0.864133 Uani 0.0673 1 1 d . . . C1-52 C 0.833394 0.141895 0.845295 Uani 0.0673 1 1 d . . . C1-53 C 0.824049 0.245452 0.858487 Uani 0.0673 1 1 d . . . C1-54 C 0.835829 0.343745 0.852645 Uani 0.0673 1 1 d . . . C1-55 C 0.823134 0.443381 0.850384 Uani 0.0673 1 1 d . . . C1-56 C 0.835104 0.545768 0.860456 Uani 0.0673 1 1 d . . . C1-57 C 0.825405 0.641666 0.843873 Uani 0.0673 1 1 d . . . C1-58 C 0.831581 0.746954 0.864826 Uani 0.0673 1 1 d . . . C1-59 C 0.829725 0.841163 0.842208 Uani 0.0673 1 1 d . . . C1-60 C 0.827022 0.946709 0.863571 Uani 0.0673 1 1 d . . . C1-61 C 0.664728 0.095633 0.64006 Uani 0.0673 1 1 d . . . C1-62 C 0.674863 0.191762 0.655773 Uani 0.0673 1 1 d . . . C1-63 C 0.668086 0.296911 0.63532 Uani 0.0673 1 1 d . . . C1-64 C 0.67063 0.391149 0.657872 Uani 0.0673 1 1 d . . . C1-65 C 0.672647 0.49678 0.636133 Uani 0.0673 1 1 d . . . C1-66 C 0.666329 0.592006 0.654253 Uani 0.0673 1 1 d . . . C1-67 C 0.676133 0.695306 0.642091 Uani 0.0673 1 1 d . . . C1-68 C 0.66411 0.793906 0.646724 Uani 0.0673 1 1 d . . . C1-69 C 0.6768 0.893225 0.650218 Uani 0.0673 1 1 d . . . C1-70 C 0.665081 0.995899 0.639048 Uani 0.0673 1 1 d . . . C1-71 C 0.168678 0.041341 0.656993 Uani 0.0673 1 1 d . . . C1-72 C 0.174382 0.146289 0.638156 Uani 0.0673 1 1 d . . . C1-73 C 0.165037 0.242732 0.651347 Uani 0.0673 1 1 d . . . C1-74 C 0.176817 0.344439 0.645505 Uani 0.0673 1 1 d . . . C1-75 C 0.164122 0.444803 0.643244 Uani 0.0673 1 1 d . . . C1-76 C 0.176092 0.542416 0.653316 Uani 0.0673 1 1 d . . . C1-77 C 0.166393 0.646518 0.636733 Uani 0.0673 1 1 d . . . C1-78 C 0.172569 0.74123 0.657686 Uani 0.0673 1 1 d . . . C1-79 C 0.170713 0.847021 0.635068 Uani 0.0673 1 1 d . . . C1-80 C 0.16801 0.941475 0.656431 Uani 0.0673 1 1 d . . . C2-1 C 0.636419 0.092307 0.186804 Uani 0.0796 1 1 d . . . C2-2 C 0.618626 0.195175 0.191444 Uani 0.0796 1 1 d . . . C2-3 C 0.632451 0.289833 0.173926 Uani 0.0796 1 1 d . . . C2-4 C 0.624379 0.396959 0.20206 Uani 0.0796 1 1 d . . . C2-5 C 0.625656 0.488968 0.166943 Uani 0.0796 1 1 d . . . C2-6 C 0.631339 0.596792 0.204509 Uani 0.0796 1 1 d . . . C2-7 C 0.619429 0.690146 0.169344 Uani 0.0796 1 1 d . . . C2-8 C 0.636027 0.794757 0.197568 Uani 0.0796 1 1 d . . . C2-9 C 0.616884 0.892777 0.179929 Uani 0.0796 1 1 d . . . C2-10 C 0.636101 0.99187 0.184705 Uani 0.0796 1 1 d . . . C2-11 C 0.12739 0.047146 0.204278 Uani 0.0796 1 1 d . . . C2-12 C 0.12274 0.13923 0.166772 Uani 0.0796 1 1 d . . . C2-13 C 0.133783 0.246116 0.202611 Uani 0.0796 1 1 d . . . C2-14 C 0.117772 0.341149 0.173067 Uani 0.0796 1 1 d . . . C2-15 C 0.136683 0.443555 0.192502 Uani 0.0796 1 1 d . . . C2-16 C 0.117314 0.544021 0.185685 Uani 0.0796 1 1 d . . . C2-17 C 0.134641 0.640744 0.179003 Uani 0.0796 1 1 d . . . C2-18 C 0.121593 0.746409 0.198321 Uani 0.0796 1 1 d . . . C2-19 C 0.128677 0.839087 0.168862 Uani 0.0796 1 1 d . . . C2-20 C 0.128472 0.94712 0.204659 Uani 0.0796 1 1 d . . . C2-21 C 0.382831 0.093801 0.315364 Uani 0.0796 1 1 d . . . C2-22 C 0.365038 0.190933 0.320004 Uani 0.0796 1 1 d . . . C2-23 C 0.378863 0.296275 0.302486 Uani 0.0796 1 1 d . . . C2-24 C 0.370791 0.389149 0.33062 Uani 0.0796 1 1 d . . . C2-25 C 0.372068 0.49714 0.295503 Uani 0.0796 1 1 d . . . C2-26 C 0.377751 0.589316 0.333069 Uani 0.0796 1 1 d . . . C2-27 C 0.365842 0.695962 0.297904 Uani 0.0796 1 1 d . . . C2-28 C 0.382439 0.791351 0.326128 Uani 0.0796 1 1 d . . . C2-29 C 0.363296 0.893331 0.308489 Uani 0.0796 1 1 d . . . C2-30 C 0.382513 0.994238 0.313265 Uani 0.0796 1 1 d . . . C2-31 C 0.873802 0.038962 0.332838 Uani 0.0796 1 1 d . . . C2-32 C 0.869152 0.146878 0.295332 Uani 0.0796 1 1 d . . . C2-33 C 0.880195 0.239992 0.331171 Uani 0.0796 1 1 d . . . C2-34 C 0.864184 0.344959 0.301627 Uani 0.0796 1 1 d . . . C2-35 C 0.883095 0.442553 0.321062 Uani 0.0796 1 1 d . . . C2-36 C 0.863726 0.542087 0.314245 Uani 0.0796 1 1 d . . . C2-37 C 0.881053 0.645364 0.307563 Uani 0.0796 1 1 d . . . C2-38 C 0.868005 0.739699 0.326881 Uani 0.0796 1 1 d . . . C2-39 C 0.875089 0.847021 0.297422 Uani 0.0796 1 1 d . . . C2-40 C 0.874884 0.938988 0.333219 Uani 0.0796 1 1 d . . . C2-41 C 0.383045 0.00767 0.822032 Uani 0.0796 1 1 d . . . C2-42 C 0.364424 0.104845 0.80086 Uani 0.0796 1 1 d . . . C2-43 C 0.379798 0.210153 0.831634 Uani 0.0796 1 1 d . . . C2-44 C 0.369655 0.303048 0.795231 Uani 0.0796 1 1 d . . . C2-45 C 0.373257 0.411033 0.832563 Uani 0.0796 1 1 d . . . C2-46 C 0.376661 0.503198 0.799123 Uani 0.0796 1 1 d . . . C2-47 C 0.36669 0.609871 0.824355 Uani 0.0796 1 1 d . . . C2-48 C 0.381941 0.705222 0.810589 Uani 0.0796 1 1 d . . . C2-49 C 0.36338 0.807247 0.811111 Uani 0.0796 1 1 d . . . C2-50 C 0.382855 0.908107 0.8239 Uani 0.0796 1 1 d . . . C2-51 C 0.870266 0.060778 0.830053 Uani 0.0796 1 1 d . . . C2-52 C 0.879301 0.153869 0.803329 Uani 0.0796 1 1 d . . . C2-53 C 0.864742 0.258871 0.818995 Uani 0.0796 1 1 d . . . C2-54 C 0.882946 0.356422 0.81641 Uani 0.0796 1 1 d . . . C2-55 C 0.863448 0.456002 0.805581 Uani 0.0796 1 1 d . . . C2-56 C 0.881723 0.559237 0.828426 Uani 0.0796 1 1 d . . . C2-57 C 0.86703 0.653604 0.796514 Uani 0.0796 1 1 d . . . C2-58 C 0.876243 0.760907 0.833372 Uani 0.0796 1 1 d . . . C2-59 C 0.8737 0.852877 0.796327 Uani 0.0796 1 1 d . . . C2-60 C 0.869246 0.960598 0.828777 Uani 0.0796 1 1 d . . . C2-61 C 0.636633 0.006222 0.693472 Uani 0.0796 1 1 d . . . C2-62 C 0.618011 0.109047 0.6723 Uani 0.0796 1 1 d . . . C2-63 C 0.633386 0.203739 0.703074 Uani 0.0796 1 1 d . . . C2-64 C 0.623243 0.310844 0.666671 Uani 0.0796 1 1 d . . . C2-65 C 0.626845 0.402859 0.704003 Uani 0.0796 1 1 d . . . C2-66 C 0.630249 0.510694 0.670562 Uani 0.0796 1 1 d . . . C2-67 C 0.620278 0.604021 0.695795 Uani 0.0796 1 1 d . . . C2-68 C 0.635529 0.70867 0.682029 Uani 0.0796 1 1 d . . . C2-69 C 0.616968 0.806645 0.682551 Uani 0.0796 1 1 d . . . C2-70 C 0.636443 0.905785 0.69534 Uani 0.0796 1 1 d . . . C2-71 C 0.123854 0.053114 0.701493 Uani 0.0796 1 1 d . . . C2-72 C 0.132889 0.160023 0.674769 Uani 0.0796 1 1 d . . . C2-73 C 0.11833 0.255021 0.690435 Uani 0.0796 1 1 d . . . C2-74 C 0.136534 0.35747 0.68785 Uani 0.0796 1 1 d . . . C2-75 C 0.117036 0.45789 0.677021 Uani 0.0796 1 1 d . . . C2-76 C 0.135311 0.554655 0.699866 Uani 0.0796 1 1 d . . . C2-77 C 0.120618 0.660288 0.667954 Uani 0.0796 1 1 d . . . C2-78 C 0.129831 0.752985 0.704812 Uani 0.0796 1 1 d . . . C2-79 C 0.127288 0.861015 0.667767 Uani 0.0796 1 1 d . . . C2-80 C 0.122833 0.953294 0.700217 Uani 0.0796 1 1 d . . . C3-1 C 0.599757 0.078528 0.136931 Uani 0.082 1 1 d . . . C3-2 C 0.593015 0.179844 0.143722 Uani 0.082 1 1 d . . . C3-3 C 0.600641 0.276268 0.119361 Uani 0.082 1 1 d . . . C3-4 C 0.593116 0.381642 0.158146 Uani 0.082 1 1 d . . . C3-5 C 0.599569 0.475163 0.109944 Uani 0.082 1 1 d . . . C3-6 C 0.595021 0.58191 0.16134 Uani 0.082 1 1 d . . . C3-7 C 0.597076 0.675767 0.113386 Uani 0.082 1 1 d . . . C3-8 C 0.597779 0.780513 0.151706 Uani 0.082 1 1 d . . . C3-9 C 0.594409 0.877776 0.127968 Uani 0.082 1 1 d . . . C3-10 C 0.600011 0.978151 0.13406 Uani 0.082 1 1 d . . . C3-11 C 0.093741 0.031971 0.161117 Uani 0.082 1 1 d . . . C3-12 C 0.098624 0.125208 0.10978 Uani 0.082 1 1 d . . . C3-13 C 0.096164 0.231498 0.158677 Uani 0.082 1 1 d . . . C3-14 C 0.095884 0.326493 0.118533 Uani 0.082 1 1 d . . . C3-15 C 0.098868 0.429566 0.14474 Uani 0.082 1 1 d . . . C3-16 C 0.093565 0.528821 0.135853 Uani 0.082 1 1 d . . . C3-17 C 0.100502 0.627142 0.126273 Uani 0.082 1 1 d . . . C3-18 C 0.092827 0.731029 0.153083 Uani 0.082 1 1 d . . . C3-19 C 0.100249 0.825437 0.112504 Uani 0.082 1 1 d . . . C3-20 C 0.094037 0.932012 0.161613 Uani 0.082 1 1 d . . . C3-21 C 0.406303 0.078632 0.365583 Uani 0.082 1 1 d . . . C3-22 C 0.399561 0.177316 0.372374 Uani 0.082 1 1 d . . . C3-23 C 0.407187 0.280892 0.348013 Uani 0.082 1 1 d . . . C3-24 C 0.399662 0.375518 0.386798 Uani 0.082 1 1 d . . . C3-25 C 0.406115 0.481997 0.338596 Uani 0.082 1 1 d . . . C3-26 C 0.401567 0.57525 0.389992 Uani 0.082 1 1 d . . . C3-27 C 0.403622 0.681393 0.342038 Uani 0.082 1 1 d . . . C3-28 C 0.404325 0.776647 0.380358 Uani 0.082 1 1 d . . . C3-29 C 0.400955 0.879384 0.35662 Uani 0.082 1 1 d . . . C3-30 C 0.406557 0.979009 0.362712 Uani 0.082 1 1 d . . . C3-31 C 0.900287 0.025189 0.389769 Uani 0.082 1 1 d . . . C3-32 C 0.90517 0.131952 0.338432 Uani 0.082 1 1 d . . . C3-33 C 0.90271 0.225662 0.387329 Uani 0.082 1 1 d . . . C3-34 C 0.90243 0.330667 0.347185 Uani 0.082 1 1 d . . . C3-35 C 0.905414 0.427594 0.373392 Uani 0.082 1 1 d . . . C3-36 C 0.900111 0.528339 0.364505 Uani 0.082 1 1 d . . . C3-37 C 0.907048 0.630018 0.354925 Uani 0.082 1 1 d . . . C3-38 C 0.899373 0.726131 0.381735 Uani 0.082 1 1 d . . . C3-39 C 0.906795 0.831723 0.341156 Uani 0.082 1 1 d . . . C3-40 C 0.900583 0.925148 0.390265 Uani 0.082 1 1 d . . . C3-41 C 0.40523 0.022586 0.874725 Uani 0.082 1 1 d . . . C3-42 C 0.402641 0.119186 0.846128 Uani 0.082 1 1 d . . . C3-43 C 0.402498 0.224433 0.887974 Uani 0.082 1 1 d . . . C3-44 C 0.405355 0.318017 0.838281 Uani 0.082 1 1 d . . . C3-45 C 0.400152 0.424774 0.889405 Uani 0.082 1 1 d . . . C3-46 C 0.407029 0.518548 0.843451 Uani 0.082 1 1 d . . . C3-47 C 0.399367 0.623439 0.878301 Uani 0.082 1 1 d . . . C3-48 C 0.406825 0.720514 0.859054 Uani 0.082 1 1 d . . . C3-49 C 0.400534 0.821095 0.860213 Uani 0.082 1 1 d . . . C3-50 C 0.404846 0.922934 0.877292 Uani 0.082 1 1 d . . . C3-51 C 0.899584 0.074392 0.886032 Uani 0.082 1 1 d . . . C3-52 C 0.907189 0.169251 0.849159 Uani 0.082 1 1 d . . . C3-53 C 0.899636 0.272506 0.870996 Uani 0.082 1 1 d . . . C3-54 C 0.906162 0.371557 0.867015 Uani 0.082 1 1 d . . . C3-55 C 0.901505 0.470078 0.852626 Uani 0.082 1 1 d . . . C3-56 C 0.903691 0.573794 0.883527 Uani 0.082 1 1 d . . . C3-57 C 0.904258 0.668321 0.840104 Uani 0.082 1 1 d . . . C3-58 C 0.901011 0.774845 0.890443 Uani 0.082 1 1 d . . . C3-59 C 0.906519 0.868112 0.839687 Uani 0.082 1 1 d . . . C3-60 C 0.899462 0.974184 0.884306 Uani 0.082 1 1 d . . . C3-61 C 0.598684 0.020254 0.646073 Uani 0.082 1 1 d . . . C3-62 C 0.596095 0.123654 0.617476 Uani 0.082 1 1 d . . . C3-63 C 0.595952 0.218407 0.659322 Uani 0.082 1 1 d . . . C3-64 C 0.598809 0.324823 0.609629 Uani 0.082 1 1 d . . . C3-65 C 0.593606 0.418066 0.660753 Uani 0.082 1 1 d . . . C3-66 C 0.600483 0.524292 0.614799 Uani 0.082 1 1 d . . . C3-67 C 0.592821 0.619401 0.649649 Uani 0.082 1 1 d . . . C3-68 C 0.600279 0.722326 0.630402 Uani 0.082 1 1 d . . . C3-69 C 0.593988 0.821745 0.631561 Uani 0.082 1 1 d . . . C3-70 C 0.5983 0.919906 0.64864 Uani 0.082 1 1 d . . . C3-71 C 0.093038 0.068448 0.65738 Uani 0.082 1 1 d . . . C3-72 C 0.100643 0.173589 0.620507 Uani 0.082 1 1 d . . . C3-73 C 0.09309 0.270334 0.642344 Uani 0.082 1 1 d . . . C3-74 C 0.099616 0.371284 0.638363 Uani 0.082 1 1 d . . . C3-75 C 0.094959 0.472762 0.623974 Uani 0.082 1 1 d . . . C3-76 C 0.097145 0.569046 0.654875 Uani 0.082 1 1 d . . . C3-77 C 0.097712 0.674519 0.611452 Uani 0.082 1 1 d . . . C3-78 C 0.094465 0.767995 0.661791 Uani 0.082 1 1 d . . . C3-79 C 0.099973 0.874728 0.611035 Uani 0.082 1 1 d . . . C3-80 C 0.092916 0.968656 0.655654 Uani 0.082 1 1 d . . . C4-1 C 0.600385 0.076634 0.043715 Uani 0.0816 1 1 d . . . C4-2 C 0.606466 0.177614 0.058871 Uani 0.0816 1 1 d . . . C4-3 C 0.605003 0.275362 0.028309 Uani 0.0816 1 1 d . . . C4-4 C 0.601659 0.378596 0.070331 Uani 0.0816 1 1 d . . . C4-5 C 0.609378 0.474798 0.022274 Uani 0.0816 1 1 d . . . C4-6 C 0.598281 0.578669 0.070161 Uani 0.0816 1 1 d . . . C4-7 C 0.611324 0.675224 0.028627 Uani 0.0816 1 1 d . . . C4-8 C 0.598019 0.777798 0.058445 Uani 0.0816 1 1 d . . . C4-9 C 0.609867 0.876427 0.044192 Uani 0.0816 1 1 d . . . C4-10 C 0.601005 0.976418 0.04104 Uani 0.0816 1 1 d . . . C4-11 C 0.099926 0.028752 0.071822 Uani 0.0816 1 1 d . . . C4-12 C 0.110593 0.124858 0.0235 Uani 0.0816 1 1 d . . . C4-13 C 0.097741 0.2284 0.066376 Uani 0.0816 1 1 d . . . C4-14 C 0.111118 0.325668 0.034482 Uani 0.0816 1 1 d . . . C4-15 C 0.098943 0.427238 0.051276 Uani 0.0816 1 1 d . . . C4-16 C 0.108345 0.527032 0.05175 Uani 0.0816 1 1 d . . . C4-17 C 0.10293 0.625846 0.034069 Uani 0.0816 1 1 d . . . C4-18 C 0.103658 0.72827 0.066674 Uani 0.0816 1 1 d . . . C4-19 C 0.107711 0.824921 0.023355 Uani 0.0816 1 1 d . . . C4-20 C 0.099401 0.928763 0.071795 Uani 0.0816 1 1 d . . . C4-21 C 0.391351 0.076924 0.449595 Uani 0.0816 1 1 d . . . C4-22 C 0.397432 0.175944 0.464751 Uani 0.0816 1 1 d . . . C4-23 C 0.395969 0.278196 0.434189 Uani 0.0816 1 1 d . . . C4-24 C 0.392625 0.374962 0.476211 Uani 0.0816 1 1 d . . . C4-25 C 0.400344 0.47876 0.428154 Uani 0.0816 1 1 d . . . C4-26 C 0.389247 0.574889 0.476041 Uani 0.0816 1 1 d . . . C4-27 C 0.40229 0.678334 0.434507 Uani 0.0816 1 1 d . . . C4-28 C 0.388985 0.77576 0.464325 Uani 0.0816 1 1 d . . . C4-29 C 0.400833 0.877131 0.450072 Uani 0.0816 1 1 d . . . C4-30 C 0.391971 0.97714 0.44692 Uani 0.0816 1 1 d . . . C4-31 C 0.890892 0.024806 0.477702 Uani 0.0816 1 1 d . . . C4-32 C 0.901559 0.1287 0.42938 Uani 0.0816 1 1 d . . . C4-33 C 0.888707 0.225158 0.472256 Uani 0.0816 1 1 d . . . C4-34 C 0.902084 0.32789 0.440362 Uani 0.0816 1 1 d . . . C4-35 C 0.889909 0.42632 0.457156 Uani 0.0816 1 1 d . . . C4-36 C 0.899311 0.526526 0.45763 Uani 0.0816 1 1 d . . . C4-37 C 0.893896 0.627712 0.439949 Uani 0.0816 1 1 d . . . C4-38 C 0.894624 0.725288 0.472554 Uani 0.0816 1 1 d . . . C4-39 C 0.898677 0.828637 0.429235 Uani 0.0816 1 1 d . . . C4-40 C 0.890367 0.924795 0.477675 Uani 0.0816 1 1 d . . . C4-41 C 0.389702 0.023785 0.958492 Uani 0.0816 1 1 d . . . C4-42 C 0.402168 0.122021 0.939207 Uani 0.0816 1 1 d . . . C4-43 C 0.388758 0.224902 0.97308 Uani 0.0816 1 1 d . . . C4-44 C 0.40138 0.321276 0.928993 Uani 0.0816 1 1 d . . . C4-45 C 0.391176 0.425179 0.977603 Uani 0.0816 1 1 d . . . C4-46 C 0.397645 0.521503 0.930746 Uani 0.0816 1 1 d . . . C4-47 C 0.395746 0.624477 0.969799 Uani 0.0816 1 1 d . . . C4-48 C 0.392829 0.722589 0.943592 Uani 0.0816 1 1 d . . . C4-49 C 0.400185 0.823148 0.95357 Uani 0.0816 1 1 d . . . C4-50 C 0.38934 0.92399 0.961109 Uani 0.0816 1 1 d . . . C4-51 C 0.892969 0.074991 0.975707 Uani 0.0816 1 1 d . . . C4-52 C 0.895595 0.171882 0.935108 Uani 0.0816 1 1 d . . . C4-53 C 0.897788 0.273956 0.963536 Uani 0.0816 1 1 d . . . C4-54 C 0.89106 0.373185 0.950949 Uani 0.0816 1 1 d . . . C4-55 C 0.901454 0.472553 0.946069 Uani 0.0816 1 1 d . . . C4-56 C 0.888735 0.574506 0.967786 Uani 0.0816 1 1 d . . . C4-57 C 0.902137 0.671485 0.932036 Uani 0.0816 1 1 d . . . C4-58 C 0.889783 0.775185 0.977203 Uani 0.0816 1 1 d . . . C4-59 C 0.899494 0.871284 0.928451 Uani 0.0816 1 1 d . . . C4-60 C 0.89368 0.974882 0.974494 Uani 0.0816 1 1 d . . . C4-61 C 0.598736 0.022657 0.552612 Uani 0.0816 1 1 d . . . C4-62 C 0.611202 0.124421 0.533327 Uani 0.0816 1 1 d . . . C4-63 C 0.597792 0.22154 0.5672 Uani 0.0816 1 1 d . . . C4-64 C 0.610414 0.325166 0.523113 Uani 0.0816 1 1 d . . . C4-65 C 0.60021 0.421263 0.571723 Uani 0.0816 1 1 d . . . C4-66 C 0.606679 0.524939 0.524866 Uani 0.0816 1 1 d . . . C4-67 C 0.60478 0.621965 0.563919 Uani 0.0816 1 1 d . . . C4-68 C 0.601863 0.723853 0.537712 Uani 0.0816 1 1 d . . . C4-69 C 0.609219 0.823294 0.54769 Uani 0.0816 1 1 d . . . C4-70 C 0.598374 0.922452 0.555229 Uani 0.0816 1 1 d . . . C4-71 C 0.102003 0.071451 0.569827 Uani 0.0816 1 1 d . . . C4-72 C 0.104629 0.17456 0.529228 Uani 0.0816 1 1 d . . . C4-73 C 0.106822 0.272486 0.557656 Uani 0.0816 1 1 d . . . C4-74 C 0.100094 0.373257 0.545069 Uani 0.0816 1 1 d . . . C4-75 C 0.110488 0.473889 0.540189 Uani 0.0816 1 1 d . . . C4-76 C 0.097769 0.571936 0.561906 Uani 0.0816 1 1 d . . . C4-77 C 0.11117 0.674958 0.526156 Uani 0.0816 1 1 d . . . C4-78 C 0.098817 0.771257 0.571323 Uani 0.0816 1 1 d . . . C4-79 C 0.108528 0.875158 0.522571 Uani 0.0816 1 1 d . . . C4-80 C 0.102714 0.97156 0.568614 Uani 0.0816 1 1 d . . . C5-1 C 0.64234 0.089969 0.006454 Uani 0.0658 1 1 d . . . C5-2 C 0.652374 0.190484 0.019418 Uani 0.0658 1 1 d . . . C5-3 C 0.64778 0.390967 0.026788 Uani 0.0658 1 1 d . . . C5-4 C 0.64338 0.590993 0.025786 Uani 0.0658 1 1 d . . . C5-5 C 0.641373 0.790551 0.016913 Uani 0.0658 1 1 d . . . C5-6 C 0.654689 0.889894 0.009266 Uani 0.0658 1 1 d . . . C5-7 C 0.642762 0.989862 0.004604 Uani 0.0658 1 1 d . . . C5-8 C 0.646127 0.289339 0.996069 Uani 0.0658 1 1 d . . . C5-9 C 0.650935 0.489067 0.992665 Uani 0.0658 1 1 d . . . C5-10 C 0.654359 0.689289 0.997943 Uani 0.0658 1 1 d . . . C5-11 C 0.145748 0.04104 0.02746 Uani 0.0658 1 1 d . . . C5-12 C 0.142142 0.240855 0.022802 Uani 0.0658 1 1 d . . . C5-13 C 0.154927 0.339513 0.002291 Uani 0.0658 1 1 d . . . C5-14 C 0.141549 0.44027 0.011764 Uani 0.0658 1 1 d . . . C5-15 C 0.153793 0.540196 0.014552 Uani 0.0658 1 1 d . . . C5-16 C 0.149849 0.740808 0.024556 Uani 0.0658 1 1 d . . . C5-17 C 0.145064 0.941044 0.027305 Uani 0.0658 1 1 d . . . C5-18 C 0.152682 0.139102 0.993901 Uani 0.0658 1 1 d . . . C5-19 C 0.144263 0.639578 0.999863 Uani 0.0658 1 1 d . . . C5-20 C 0.148929 0.839125 0.993047 Uani 0.0658 1 1 d . . . C5-21 C 0.346004 0.090142 0.48638 Uani 0.0658 1 1 d . . . C5-22 C 0.356038 0.189627 0.499344 Uani 0.0658 1 1 d . . . C5-23 C 0.349791 0.290772 0.475995 Uani 0.0658 1 1 d . . . C5-24 C 0.351444 0.389144 0.506714 Uani 0.0658 1 1 d . . . C5-25 C 0.354598 0.491044 0.472591 Uani 0.0658 1 1 d . . . C5-26 C 0.347044 0.589118 0.505712 Uani 0.0658 1 1 d . . . C5-27 C 0.358023 0.690822 0.477869 Uani 0.0658 1 1 d . . . C5-28 C 0.345037 0.78956 0.496839 Uani 0.0658 1 1 d . . . C5-29 C 0.358353 0.890217 0.489192 Uani 0.0658 1 1 d . . . C5-30 C 0.346426 0.990249 0.48453 Uani 0.0658 1 1 d . . . C5-31 C 0.849412 0.039071 0.507386 Uani 0.0658 1 1 d . . . C5-32 C 0.856346 0.141009 0.473827 Uani 0.0658 1 1 d . . . C5-33 C 0.845806 0.239256 0.502728 Uani 0.0658 1 1 d . . . C5-34 C 0.858591 0.340598 0.482217 Uani 0.0658 1 1 d . . . C5-35 C 0.845213 0.439841 0.49169 Uani 0.0658 1 1 d . . . C5-36 C 0.857457 0.539915 0.494478 Uani 0.0658 1 1 d . . . C5-37 C 0.847927 0.640533 0.479789 Uani 0.0658 1 1 d . . . C5-38 C 0.853512 0.739303 0.504482 Uani 0.0658 1 1 d . . . C5-39 C 0.852593 0.840986 0.472973 Uani 0.0658 1 1 d . . . C5-40 C 0.848728 0.939067 0.507231 Uani 0.0658 1 1 d . . . C5-41 C 0.34599 0.210775 0.003361 Uani 0.0658 1 1 d . . . C5-42 C 0.349765 0.410923 0.007385 Uani 0.0658 1 1 d . . . C5-43 C 0.354573 0.610582 0.002702 Uani 0.0658 1 1 d . . . C5-44 C 0.345134 0.010212 0.992641 Uani 0.0658 1 1 d . . . C5-45 C 0.358534 0.109358 0.981371 Uani 0.0658 1 1 d . . . C5-46 C 0.356059 0.308978 0.97349 Uani 0.0658 1 1 d . . . C5-47 C 0.351471 0.509081 0.973841 Uani 0.0658 1 1 d . . . C5-48 C 0.347064 0.709616 0.982251 Uani 0.0658 1 1 d . . . C5-49 C 0.358011 0.809922 0.991653 Uani 0.0658 1 1 d . . . C5-50 C 0.345039 0.910315 0.994514 Uani 0.0658 1 1 d . . . C5-51 C 0.851818 0.060833 0.006424 Uani 0.0658 1 1 d . . . C5-52 C 0.847904 0.760921 0.006724 Uani 0.0658 1 1 d . . . C5-53 C 0.852566 0.96078 0.005696 Uani 0.0658 1 1 d . . . C5-54 C 0.849437 0.159267 0.976589 Uani 0.0658 1 1 d . . . C5-55 C 0.856326 0.260324 0.998523 Uani 0.0658 1 1 d . . . C5-56 C 0.845819 0.359913 0.987323 Uani 0.0658 1 1 d . . . C5-57 C 0.858587 0.459625 0.986343 Uani 0.0658 1 1 d . . . C5-58 C 0.845206 0.560574 0.999376 Uani 0.0658 1 1 d . . . C5-59 C 0.857473 0.659086 0.975973 Uani 0.0658 1 1 d . . . C5-60 C 0.853539 0.858976 0.972594 Uani 0.0658 1 1 d . . . C5-61 C 0.64147 0.009677 0.512715 Uani 0.0658 1 1 d . . . C5-62 C 0.654871 0.110531 0.501445 Uani 0.0658 1 1 d . . . C5-63 C 0.642326 0.209114 0.523435 Uani 0.0658 1 1 d . . . C5-64 C 0.652395 0.310911 0.493564 Uani 0.0658 1 1 d . . . C5-65 C 0.646101 0.408966 0.527459 Uani 0.0658 1 1 d . . . C5-66 C 0.647807 0.510808 0.493915 Uani 0.0658 1 1 d . . . C5-67 C 0.650909 0.609307 0.522776 Uani 0.0658 1 1 d . . . C5-68 C 0.6434 0.710273 0.502325 Uani 0.0658 1 1 d . . . C5-69 C 0.654347 0.809967 0.511727 Uani 0.0658 1 1 d . . . C5-70 C 0.641375 0.909574 0.514588 Uani 0.0658 1 1 d . . . C5-71 C 0.148154 0.059056 0.526498 Uani 0.0658 1 1 d . . . C5-72 C 0.145773 0.160622 0.496663 Uani 0.0658 1 1 d . . . C5-73 C 0.152662 0.259565 0.518597 Uani 0.0658 1 1 d . . . C5-74 C 0.142155 0.359977 0.507397 Uani 0.0658 1 1 d . . . C5-75 C 0.154923 0.460264 0.506417 Uani 0.0658 1 1 d . . . C5-76 C 0.141542 0.559315 0.51945 Uani 0.0658 1 1 d . . . C5-77 C 0.153809 0.660803 0.496047 Uani 0.0658 1 1 d . . . C5-78 C 0.144241 0.758968 0.526798 Uani 0.0658 1 1 d . . . C5-79 C 0.149875 0.860913 0.492668 Uani 0.0658 1 1 d . . . C5-80 C 0.148902 0.959109 0.52577 Uani 0.0658 1 1 d . . . Cl1-1 Cl 0.511232 0.1367 0.227879 Uani 0.0726 1 1 d . . . Cl1-2 Cl 0.511232 0.3367 0.227879 Uani 0.0726 1 1 d . . . Cl1-3 Cl 0.511232 0.5367 0.227879 Uani 0.0726 1 1 d . . . Cl1-4 Cl 0.511232 0.7367 0.227879 Uani 0.0726 1 1 d . . . Cl1-5 Cl 0.011232 0.186701 0.227879 Uani 0.0726 1 1 d . . . Cl1-6 Cl 0.011232 0.3867 0.227879 Uani 0.0726 1 1 d . . . Cl1-7 Cl 0.011232 0.486701 0.227879 Uani 0.0726 1 1 d . . . Cl1-8 Cl 0.011232 0.686701 0.227879 Uani 0.0726 1 1 d . . . Cl1-9 Cl 0.011232 0.886701 0.227879 Uani 0.0726 1 1 d . . . Cl1-10 Cl 0.488768 0.0367 0.272121 Uani 0.0726 1 1 d . . . Cl1-11 Cl 0.488768 0.2367 0.272121 Uani 0.0726 1 1 d . . . Cl1-12 Cl 0.488768 0.4367 0.272121 Uani 0.0726 1 1 d . . . Cl1-13 Cl 0.488768 0.636701 0.272121 Uani 0.0726 1 1 d . . . Cl1-14 Cl 0.488768 0.836701 0.272121 Uani 0.0726 1 1 d . . . Cl1-15 Cl 0.488768 0.936701 0.272121 Uani 0.0726 1 1 d . . . Cl1-16 Cl 0.988768 0.0867 0.272121 Uani 0.0726 1 1 d . . . Cl1-17 Cl 0.988768 0.2867 0.272121 Uani 0.0726 1 1 d . . . Cl1-18 Cl 0.988768 0.5867 0.272121 Uani 0.0726 1 1 d . . . Cl1-19 Cl 0.988768 0.7867 0.272121 Uani 0.0726 1 1 d . . . Cl1-20 Cl 0.988768 0.986701 0.272121 Uani 0.0726 1 1 d . . . Cl1-21 Cl 0.488768 0.1633 0.772121 Uani 0.0726 1 1 d . . . Cl1-22 Cl 0.488768 0.3633 0.772121 Uani 0.0726 1 1 d . . . Cl1-23 Cl 0.488768 0.5633 0.772121 Uani 0.0726 1 1 d . . . Cl1-24 Cl 0.488768 0.7633 0.772121 Uani 0.0726 1 1 d . . . Cl1-25 Cl 0.488768 0.863299 0.772121 Uani 0.0726 1 1 d . . . Cl1-26 Cl 0.988768 0.0133 0.772121 Uani 0.0726 1 1 d . . . Cl1-27 Cl 0.988768 0.2133 0.772121 Uani 0.0726 1 1 d . . . Cl1-28 Cl 0.988768 0.4133 0.772121 Uani 0.0726 1 1 d . . . Cl1-29 Cl 0.988768 0.5133 0.772121 Uani 0.0726 1 1 d . . . Cl1-30 Cl 0.988768 0.7133 0.772121 Uani 0.0726 1 1 d . . . Cl1-31 Cl 0.988768 0.9133 0.772121 Uani 0.0726 1 1 d . . . Cl1-32 Cl 0.511232 0.063299 0.727879 Uani 0.0726 1 1 d . . . Cl1-33 Cl 0.511232 0.2633 0.727879 Uani 0.0726 1 1 d . . . Cl1-34 Cl 0.511232 0.4633 0.727879 Uani 0.0726 1 1 d . . . Cl1-35 Cl 0.511232 0.6633 0.727879 Uani 0.0726 1 1 d . . . Cl1-36 Cl 0.511232 0.963299 0.727879 Uani 0.0726 1 1 d . . . Cl1-37 Cl 0.011232 0.1133 0.727879 Uani 0.0726 1 1 d . . . Cl1-38 Cl 0.011232 0.3133 0.727879 Uani 0.0726 1 1 d . . . Cl1-39 Cl 0.011232 0.6133 0.727879 Uani 0.0726 1 1 d . . . Cl1-40 Cl 0.011232 0.813299 0.727879 Uani 0.0726 1 1 d . . . O1-1 O 0.408559 0.226046 0.199574 Uani 0.1841 1 1 d . . . O1-2 O 0.408559 0.426046 0.199574 Uani 0.1841 1 1 d . . . O1-3 O 0.408559 0.626046 0.199574 Uani 0.1841 1 1 d . . . O1-4 O 0.408559 0.826046 0.199574 Uani 0.1841 1 1 d . . . O1-5 O 0.908559 0.076046 0.199574 Uani 0.1841 1 1 d . . . O1-6 O 0.908559 0.276046 0.199574 Uani 0.1841 1 1 d . . . O1-7 O 0.908559 0.476046 0.199574 Uani 0.1841 1 1 d . . . O1-8 O 0.908559 0.576046 0.199574 Uani 0.1841 1 1 d . . . O1-9 O 0.908559 0.776046 0.199574 Uani 0.1841 1 1 d . . . O1-10 O 0.908559 0.976046 0.199574 Uani 0.1841 1 1 d . . . O1-11 O 0.591441 0.026046 0.300426 Uani 0.1841 1 1 d . . . O1-12 O 0.591441 0.126046 0.300426 Uani 0.1841 1 1 d . . . O1-13 O 0.591441 0.326046 0.300426 Uani 0.1841 1 1 d . . . O1-14 O 0.591441 0.526046 0.300426 Uani 0.1841 1 1 d . . . O1-15 O 0.591441 0.726046 0.300426 Uani 0.1841 1 1 d . . . O1-16 O 0.591441 0.926046 0.300426 Uani 0.1841 1 1 d . . . O1-17 O 0.091441 0.176046 0.300426 Uani 0.1841 1 1 d . . . O1-18 O 0.091441 0.376046 0.300426 Uani 0.1841 1 1 d . . . O1-19 O 0.091441 0.676046 0.300426 Uani 0.1841 1 1 d . . . O1-20 O 0.091441 0.876046 0.300426 Uani 0.1841 1 1 d . . . O1-21 O 0.591441 0.073954 0.800426 Uani 0.1841 1 1 d . . . O1-22 O 0.591441 0.273954 0.800426 Uani 0.1841 1 1 d . . . O1-23 O 0.591441 0.473954 0.800426 Uani 0.1841 1 1 d . . . O1-24 O 0.591441 0.673954 0.800426 Uani 0.1841 1 1 d . . . O1-25 O 0.591441 0.773954 0.800426 Uani 0.1841 1 1 d . . . O1-26 O 0.591441 0.973954 0.800426 Uani 0.1841 1 1 d . . . O1-27 O 0.091441 0.123954 0.800426 Uani 0.1841 1 1 d . . . O1-28 O 0.091441 0.423954 0.800426 Uani 0.1841 1 1 d . . . O1-29 O 0.091441 0.623954 0.800426 Uani 0.1841 1 1 d . . . O1-30 O 0.091441 0.823954 0.800426 Uani 0.1841 1 1 d . . . O1-31 O 0.408559 0.173954 0.699574 Uani 0.1841 1 1 d . . . O1-32 O 0.408559 0.373954 0.699574 Uani 0.1841 1 1 d . . . O1-33 O 0.408559 0.573954 0.699574 Uani 0.1841 1 1 d . . . O1-34 O 0.408559 0.873954 0.699574 Uani 0.1841 1 1 d . . . O1-35 O 0.908559 0.023954 0.699574 Uani 0.1841 1 1 d . . . O1-36 O 0.908559 0.223954 0.699574 Uani 0.1841 1 1 d . . . O1-37 O 0.908559 0.323954 0.699574 Uani 0.1841 1 1 d . . . O1-38 O 0.908559 0.523954 0.699574 Uani 0.1841 1 1 d . . . O1-39 O 0.908559 0.723954 0.699574 Uani 0.1841 1 1 d . . . O1-40 O 0.908559 0.923954 0.699574 Uani 0.1841 1 1 d . . . O2-1 O 0.510615 0.152813 0.270707 Uani 0.2177 1 1 d . . . O2-2 O 0.510615 0.352812 0.270707 Uani 0.2177 1 1 d . . . O2-3 O 0.510615 0.552813 0.270707 Uani 0.2177 1 1 d . . . O2-4 O 0.510615 0.752813 0.270707 Uani 0.2177 1 1 d . . . O2-5 O 0.010615 0.002813 0.270707 Uani 0.2177 1 1 d . . . O2-6 O 0.010615 0.202813 0.270707 Uani 0.2177 1 1 d . . . O2-7 O 0.010615 0.402812 0.270707 Uani 0.2177 1 1 d . . . O2-8 O 0.010615 0.502813 0.270707 Uani 0.2177 1 1 d . . . O2-9 O 0.010615 0.702812 0.270707 Uani 0.2177 1 1 d . . . O2-10 O 0.010615 0.902812 0.270707 Uani 0.2177 1 1 d . . . O2-11 O 0.489385 0.052812 0.229293 Uani 0.2177 1 1 d . . . O2-12 O 0.489385 0.252813 0.229293 Uani 0.2177 1 1 d . . . O2-13 O 0.489385 0.452812 0.229293 Uani 0.2177 1 1 d . . . O2-14 O 0.489385 0.652812 0.229293 Uani 0.2177 1 1 d . . . O2-15 O 0.489385 0.852812 0.229293 Uani 0.2177 1 1 d . . . O2-16 O 0.489385 0.952812 0.229293 Uani 0.2177 1 1 d . . . O2-17 O 0.989385 0.102813 0.229293 Uani 0.2177 1 1 d . . . O2-18 O 0.989385 0.302813 0.229293 Uani 0.2177 1 1 d . . . O2-19 O 0.989385 0.602812 0.229293 Uani 0.2177 1 1 d . . . O2-20 O 0.989385 0.802813 0.229293 Uani 0.2177 1 1 d . . . O2-21 O 0.489385 0.147188 0.729293 Uani 0.2177 1 1 d . . . O2-22 O 0.489385 0.347187 0.729293 Uani 0.2177 1 1 d . . . O2-23 O 0.489385 0.547188 0.729293 Uani 0.2177 1 1 d . . . O2-24 O 0.489385 0.747188 0.729293 Uani 0.2177 1 1 d . . . O2-25 O 0.489385 0.847188 0.729293 Uani 0.2177 1 1 d . . . O2-26 O 0.989385 0.197187 0.729293 Uani 0.2177 1 1 d . . . O2-27 O 0.989385 0.397188 0.729293 Uani 0.2177 1 1 d . . . O2-28 O 0.989385 0.497188 0.729293 Uani 0.2177 1 1 d . . . O2-29 O 0.989385 0.697188 0.729293 Uani 0.2177 1 1 d . . . O2-30 O 0.989385 0.897188 0.729293 Uani 0.2177 1 1 d . . . O2-31 O 0.510615 0.047188 0.770707 Uani 0.2177 1 1 d . . . O2-32 O 0.510615 0.247187 0.770707 Uani 0.2177 1 1 d . . . O2-33 O 0.510615 0.447188 0.770707 Uani 0.2177 1 1 d . . . O2-34 O 0.510615 0.647188 0.770707 Uani 0.2177 1 1 d . . . O2-35 O 0.510615 0.947188 0.770707 Uani 0.2177 1 1 d . . . O2-36 O 0.010615 0.097188 0.770707 Uani 0.2177 1 1 d . . . O2-37 O 0.010615 0.297188 0.770707 Uani 0.2177 1 1 d . . . O2-38 O 0.010615 0.597188 0.770707 Uani 0.2177 1 1 d . . . O2-39 O 0.010615 0.797188 0.770707 Uani 0.2177 1 1 d . . . O2-40 O 0.010615 0.997188 0.770707 Uani 0.2177 1 1 d . . . O3-1 O 0.546525 0.138433 0.147982 Uani 0.1675 1 1 d . . . O3-2 O 0.546525 0.338433 0.147982 Uani 0.1675 1 1 d . . . O3-3 O 0.546525 0.538433 0.147982 Uani 0.1675 1 1 d . . . O3-4 O 0.546525 0.738433 0.147982 Uani 0.1675 1 1 d . . . O3-5 O 0.046525 0.188433 0.147982 Uani 0.1675 1 1 d . . . O3-6 O 0.046525 0.388433 0.147982 Uani 0.1675 1 1 d . . . O3-7 O 0.046525 0.488433 0.147982 Uani 0.1675 1 1 d . . . O3-8 O 0.046525 0.688433 0.147982 Uani 0.1675 1 1 d . . . O3-9 O 0.046525 0.888433 0.147982 Uani 0.1675 1 1 d . . . O3-10 O 0.453475 0.038433 0.352018 Uani 0.1675 1 1 d . . . O3-11 O 0.453475 0.238433 0.352018 Uani 0.1675 1 1 d . . . O3-12 O 0.453475 0.438433 0.352018 Uani 0.1675 1 1 d . . . O3-13 O 0.453475 0.638433 0.352018 Uani 0.1675 1 1 d . . . O3-14 O 0.453475 0.838433 0.352018 Uani 0.1675 1 1 d . . . O3-15 O 0.453475 0.938433 0.352018 Uani 0.1675 1 1 d . . . O3-16 O 0.953475 0.088433 0.352018 Uani 0.1675 1 1 d . . . O3-17 O 0.953475 0.288433 0.352018 Uani 0.1675 1 1 d . . . O3-18 O 0.953475 0.588433 0.352018 Uani 0.1675 1 1 d . . . O3-19 O 0.953475 0.788433 0.352018 Uani 0.1675 1 1 d . . . O3-20 O 0.953475 0.988433 0.352018 Uani 0.1675 1 1 d . . . O3-21 O 0.453475 0.161567 0.852018 Uani 0.1675 1 1 d . . . O3-22 O 0.453475 0.361567 0.852018 Uani 0.1675 1 1 d . . . O3-23 O 0.453475 0.561567 0.852018 Uani 0.1675 1 1 d . . . O3-24 O 0.453475 0.761567 0.852018 Uani 0.1675 1 1 d . . . O3-25 O 0.453475 0.861567 0.852018 Uani 0.1675 1 1 d . . . O3-26 O 0.953475 0.011567 0.852018 Uani 0.1675 1 1 d . . . O3-27 O 0.953475 0.211567 0.852018 Uani 0.1675 1 1 d . . . O3-28 O 0.953475 0.411567 0.852018 Uani 0.1675 1 1 d . . . O3-29 O 0.953475 0.511567 0.852018 Uani 0.1675 1 1 d . . . O3-30 O 0.953475 0.711567 0.852018 Uani 0.1675 1 1 d . . . O3-31 O 0.953475 0.911567 0.852018 Uani 0.1675 1 1 d . . . O3-32 O 0.546525 0.061567 0.647982 Uani 0.1675 1 1 d . . . O3-33 O 0.546525 0.261567 0.647982 Uani 0.1675 1 1 d . . . O3-34 O 0.546525 0.461567 0.647982 Uani 0.1675 1 1 d . . . O3-35 O 0.546525 0.661567 0.647982 Uani 0.1675 1 1 d . . . O3-36 O 0.546525 0.961567 0.647982 Uani 0.1675 1 1 d . . . O3-37 O 0.046525 0.111567 0.647982 Uani 0.1675 1 1 d . . . O3-38 O 0.046525 0.311567 0.647982 Uani 0.1675 1 1 d . . . O3-39 O 0.046525 0.611567 0.647982 Uani 0.1675 1 1 d . . . O3-40 O 0.046525 0.811567 0.647982 Uani 0.1675 1 1 d . . . O4-1 O 0.400186 0.029968 0.19452 Uani 0.1532 1 1 d . . . O4-2 O 0.400186 0.129968 0.19452 Uani 0.1532 1 1 d . . . O4-3 O 0.400186 0.329968 0.19452 Uani 0.1532 1 1 d . . . O4-4 O 0.400186 0.529968 0.19452 Uani 0.1532 1 1 d . . . O4-5 O 0.400186 0.729968 0.19452 Uani 0.1532 1 1 d . . . O4-6 O 0.400186 0.929968 0.19452 Uani 0.1532 1 1 d . . . O4-7 O 0.900186 0.179968 0.19452 Uani 0.1532 1 1 d . . . O4-8 O 0.900186 0.379968 0.19452 Uani 0.1532 1 1 d . . . O4-9 O 0.900186 0.679968 0.19452 Uani 0.1532 1 1 d . . . O4-10 O 0.900186 0.879968 0.19452 Uani 0.1532 1 1 d . . . O4-11 O 0.599814 0.229968 0.30548 Uani 0.1532 1 1 d . . . O4-12 O 0.599814 0.429968 0.30548 Uani 0.1532 1 1 d . . . O4-13 O 0.599814 0.629968 0.30548 Uani 0.1532 1 1 d . . . O4-14 O 0.599814 0.829968 0.30548 Uani 0.1532 1 1 d . . . O4-15 O 0.099814 0.079968 0.30548 Uani 0.1532 1 1 d . . . O4-16 O 0.099814 0.279968 0.30548 Uani 0.1532 1 1 d . . . O4-17 O 0.099814 0.479968 0.30548 Uani 0.1532 1 1 d . . . O4-18 O 0.099814 0.579968 0.30548 Uani 0.1532 1 1 d . . . O4-19 O 0.099814 0.779968 0.30548 Uani 0.1532 1 1 d . . . O4-20 O 0.099814 0.979968 0.30548 Uani 0.1532 1 1 d . . . O4-21 O 0.599814 0.170032 0.80548 Uani 0.1532 1 1 d . . . O4-22 O 0.599814 0.370032 0.80548 Uani 0.1532 1 1 d . . . O4-23 O 0.599814 0.570032 0.80548 Uani 0.1532 1 1 d . . . O4-24 O 0.599814 0.870032 0.80548 Uani 0.1532 1 1 d . . . O4-25 O 0.099814 0.020032 0.80548 Uani 0.1532 1 1 d . . . O4-26 O 0.099814 0.220032 0.80548 Uani 0.1532 1 1 d . . . O4-27 O 0.099814 0.520032 0.80548 Uani 0.1532 1 1 d . . . O4-28 O 0.099814 0.720032 0.80548 Uani 0.1532 1 1 d . . . O4-29 O 0.099814 0.920032 0.80548 Uani 0.1532 1 1 d . . . O4-30 O 0.400186 0.070032 0.69452 Uani 0.1532 1 1 d . . . O4-31 O 0.400186 0.270032 0.69452 Uani 0.1532 1 1 d . . . O4-32 O 0.400186 0.470032 0.69452 Uani 0.1532 1 1 d . . . O4-33 O 0.400186 0.670032 0.69452 Uani 0.1532 1 1 d . . . O4-34 O 0.400186 0.770032 0.69452 Uani 0.1532 1 1 d . . . O4-35 O 0.400186 0.970032 0.69452 Uani 0.1532 1 1 d . . . O4-36 O 0.900186 0.120032 0.69452 Uani 0.1532 1 1 d . . . O4-37 O 0.900186 0.320032 0.69452 Uani 0.1532 1 1 d . . . O4-38 O 0.900186 0.420032 0.69452 Uani 0.1532 1 1 d . . . O4-39 O 0.900186 0.620032 0.69452 Uani 0.1532 1 1 d . . . O4-40 O 0.900186 0.820032 0.69452 Uani 0.1532 1 1 d . . . H1c1-1 H 0.686055 0.015434 0.180682 Uiso 0 1 1 d . . . H1c1-2 H 0.701265 0.115575 0.180187 Uiso 0 1 1 d . . . H1c1-3 H 0.688697 0.217762 0.185452 Uiso 0 1 1 d . . . H1c1-4 H 0.697 0.313529 0.176097 Uiso 0 1 1 d . . . H1c1-5 H 0.694035 0.419261 0.188333 Uiso 0 1 1 d . . . H1c1-6 H 0.69128 0.51277 0.174795 Uiso 0 1 1 d . . . H1c1-7 H 0.699399 0.619182 0.187887 Uiso 0 1 1 d . . . H1c1-8 H 0.686964 0.713677 0.176932 Uiso 0 1 1 d . . . H1c1-9 H 0.70211 0.817564 0.184337 Uiso 0 1 1 d . . . H1c1-10 H 0.686209 0.915796 0.181439 Uiso 0 1 1 d . . . H1c1-11 H 0.196477 0.069438 0.188579 Uiso 0 1 1 d . . . H1c1-12 H 0.189122 0.162959 0.175306 Uiso 0 1 1 d . . . H1c1-13 H 0.200993 0.268652 0.186687 Uiso 0 1 1 d . . . H1c1-14 H 0.186139 0.36448 0.178667 Uiso 0 1 1 d . . . H1c1-15 H 0.202058 0.466592 0.18229 Uiso 0 1 1 d . . . H1c1-16 H 0.187129 0.566812 0.183532 Uiso 0 1 1 d . . . H1c1-17 H 0.199141 0.664288 0.177586 Uiso 0 1 1 d . . . H1c1-18 H 0.191597 0.76879 0.187468 Uiso 0 1 1 d . . . H1c1-19 H 0.193699 0.862891 0.174925 Uiso 0 1 1 d . . . H1c1-20 H 0.197311 0.969426 0.18851 Uiso 0 1 1 d . . . H1c1-21 H 0.297877 0.016773 0.317332 Uiso 0 1 1 d . . . H1c1-22 H 0.313087 0.116632 0.316837 Uiso 0 1 1 d . . . H1c1-23 H 0.300519 0.214445 0.322102 Uiso 0 1 1 d . . . H1c1-24 H 0.308822 0.318678 0.312747 Uiso 0 1 1 d . . . H1c1-25 H 0.305857 0.412946 0.324983 Uiso 0 1 1 d . . . H1c1-26 H 0.303102 0.519437 0.311445 Uiso 0 1 1 d . . . H1c1-27 H 0.311221 0.613024 0.324537 Uiso 0 1 1 d . . . H1c1-28 H 0.298786 0.71853 0.313582 Uiso 0 1 1 d . . . H1c1-29 H 0.313932 0.814642 0.320987 Uiso 0 1 1 d . . . H1c1-30 H 0.298031 0.91641 0.318089 Uiso 0 1 1 d . . . H1c1-31 H 0.808299 0.062769 0.325229 Uiso 0 1 1 d . . . H1c1-32 H 0.800944 0.169248 0.311956 Uiso 0 1 1 d . . . H1c1-33 H 0.812815 0.263555 0.323337 Uiso 0 1 1 d . . . H1c1-34 H 0.797961 0.367727 0.315317 Uiso 0 1 1 d . . . H1c1-35 H 0.81388 0.465614 0.31894 Uiso 0 1 1 d . . . H1c1-36 H 0.798951 0.565395 0.320182 Uiso 0 1 1 d . . . H1c1-37 H 0.810963 0.667918 0.314236 Uiso 0 1 1 d . . . H1c1-38 H 0.803419 0.763416 0.324118 Uiso 0 1 1 d . . . H1c1-39 H 0.805521 0.869315 0.311575 Uiso 0 1 1 d . . . H1c1-40 H 0.809133 0.962781 0.32516 Uiso 0 1 1 d . . . H1c1-41 H 0.298056 0.082115 0.81498 Uiso 0 1 1 d . . . H1c1-42 H 0.312573 0.18656 0.823591 Uiso 0 1 1 d . . . H1c1-43 H 0.301303 0.280696 0.811818 Uiso 0 1 1 d . . . H1c1-44 H 0.307871 0.387222 0.825232 Uiso 0 1 1 d . . . H1c1-45 H 0.306853 0.480876 0.811909 Uiso 0 1 1 d . . . H1c1-46 H 0.302189 0.586223 0.823422 Uiso 0 1 1 d . . . H1c1-47 H 0.311932 0.682566 0.815206 Uiso 0 1 1 d . . . H1c1-48 H 0.298368 0.784061 0.819064 Uiso 0 1 1 d . . . H1c1-49 H 0.314002 0.884921 0.820062 Uiso 0 1 1 d . . . H1c1-50 H 0.298316 0.981817 0.814337 Uiso 0 1 1 d . . . H1c1-51 H 0.805412 0.036991 0.824872 Uiso 0 1 1 d . . . H1c1-52 H 0.809232 0.131443 0.81298 Uiso 0 1 1 d . . . H1c1-53 H 0.800196 0.235394 0.821778 Uiso 0 1 1 d . . . H1c1-54 H 0.813282 0.33355 0.81721 Uiso 0 1 1 d . . . H1c1-55 H 0.797836 0.433048 0.816958 Uiso 0 1 1 d . . . H1c1-56 H 0.813648 0.53583 0.821997 Uiso 0 1 1 d . . . H1c1-57 H 0.799512 0.631127 0.812821 Uiso 0 1 1 d . . . H1c1-58 H 0.810147 0.737144 0.824949 Uiso 0 1 1 d . . . H1c1-59 H 0.804386 0.83059 0.811435 Uiso 0 1 1 d . . . H1c1-60 H 0.804529 0.936835 0.824591 Uiso 0 1 1 d . . . H1c1-61 H 0.686234 0.085678 0.67833 Uiso 0 1 1 d . . . H1c1-62 H 0.700751 0.181234 0.686941 Uiso 0 1 1 d . . . H1c1-63 H 0.689481 0.287098 0.675168 Uiso 0 1 1 d . . . H1c1-64 H 0.696049 0.380571 0.688582 Uiso 0 1 1 d . . . H1c1-65 H 0.695031 0.486917 0.675259 Uiso 0 1 1 d . . . H1c1-66 H 0.690367 0.581571 0.686772 Uiso 0 1 1 d . . . H1c1-67 H 0.70011 0.685228 0.678556 Uiso 0 1 1 d . . . H1c1-68 H 0.686546 0.783733 0.682414 Uiso 0 1 1 d . . . H1c1-69 H 0.70218 0.882873 0.683412 Uiso 0 1 1 d . . . H1c1-70 H 0.686494 0.985977 0.677687 Uiso 0 1 1 d . . . H1c1-71 H 0.19359 0.030803 0.688222 Uiso 0 1 1 d . . . H1c1-72 H 0.19741 0.136351 0.67633 Uiso 0 1 1 d . . . H1c1-73 H 0.188374 0.2324 0.685128 Uiso 0 1 1 d . . . H1c1-74 H 0.20146 0.334243 0.68056 Uiso 0 1 1 d . . . H1c1-75 H 0.186014 0.434745 0.680308 Uiso 0 1 1 d . . . H1c1-76 H 0.201825 0.531963 0.685347 Uiso 0 1 1 d . . . H1c1-77 H 0.18769 0.636666 0.676171 Uiso 0 1 1 d . . . H1c1-78 H 0.198325 0.730649 0.688299 Uiso 0 1 1 d . . . H1c1-79 H 0.192564 0.837203 0.674785 Uiso 0 1 1 d . . . H1c1-80 H 0.192707 0.930958 0.687941 Uiso 0 1 1 d . . . H1c2-1 H 0.640338 0.093244 0.251249 Uiso 0 1 1 d . . . H1c2-2 H 0.603474 0.197817 0.249608 Uiso 0 1 1 d . . . H1c2-3 H 0.634516 0.28961 0.236904 Uiso 0 1 1 d . . . H1c2-4 H 0.613304 0.400391 0.262312 Uiso 0 1 1 d . . . H1c2-5 H 0.621948 0.488428 0.227481 Uiso 0 1 1 d . . . H1c2-6 H 0.626988 0.600028 0.267239 Uiso 0 1 1 d . . . H1c2-7 H 0.608914 0.690289 0.227687 Uiso 0 1 1 d . . . H1c2-8 H 0.637688 0.79691 0.261925 Uiso 0 1 1 d . . . H1c2-9 H 0.601929 0.894261 0.237421 Uiso 0 1 1 d . . . H1c2-10 H 0.640056 0.992596 0.249028 Uiso 0 1 1 d . . . H1c2-11 H 0.119024 0.050621 0.265607 Uiso 0 1 1 d . . . H1c2-12 H 0.116068 0.138866 0.226276 Uiso 0 1 1 d . . . H1c2-13 H 0.132269 0.248978 0.266197 Uiso 0 1 1 d . . . H1c2-14 H 0.104914 0.341815 0.230841 Uiso 0 1 1 d . . . H1c2-15 H 0.139892 0.445104 0.257067 Uiso 0 1 1 d . . . H1c2-16 H 0.101808 0.546114 0.243357 Uiso 0 1 1 d . . . H1c2-17 H 0.138081 0.640936 0.242781 Uiso 0 1 1 d . . . H1c2-18 H 0.108302 0.749613 0.257568 Uiso 0 1 1 d . . . H1c2-19 H 0.127742 0.838557 0.230479 Uiso 0 1 1 d . . . H1c2-20 H 0.121151 0.950565 0.266373 Uiso 0 1 1 d . . . H1c2-21 H 0.398304 0.095787 0.257749 Uiso 0 1 1 d . . . H1c2-22 H 0.36144 0.191214 0.256108 Uiso 0 1 1 d . . . H1c2-23 H 0.392482 0.29942 0.243404 Uiso 0 1 1 d . . . H1c2-24 H 0.37127 0.38864 0.268812 Uiso 0 1 1 d . . . H1c2-25 H 0.379914 0.500602 0.233981 Uiso 0 1 1 d . . . H1c2-26 H 0.384954 0.589003 0.273739 Uiso 0 1 1 d . . . H1c2-27 H 0.366881 0.698742 0.234187 Uiso 0 1 1 d . . . H1c2-28 H 0.395654 0.79212 0.268425 Uiso 0 1 1 d . . . H1c2-29 H 0.359896 0.894769 0.243921 Uiso 0 1 1 d . . . H1c2-30 H 0.398022 0.996435 0.255528 Uiso 0 1 1 d . . . H1c2-31 H 0.87699 0.038409 0.272107 Uiso 0 1 1 d . . . H1c2-32 H 0.874034 0.150164 0.232776 Uiso 0 1 1 d . . . H1c2-33 H 0.890235 0.240053 0.272697 Uiso 0 1 1 d . . . H1c2-34 H 0.86288 0.347216 0.237341 Uiso 0 1 1 d . . . H1c2-35 H 0.897858 0.443926 0.263567 Uiso 0 1 1 d . . . H1c2-36 H 0.859774 0.542917 0.249857 Uiso 0 1 1 d . . . H1c2-37 H 0.896047 0.648094 0.249281 Uiso 0 1 1 d . . . H1c2-38 H 0.866268 0.739418 0.264068 Uiso 0 1 1 d . . . H1c2-39 H 0.885708 0.850474 0.236979 Uiso 0 1 1 d . . . H1c2-40 H 0.879117 0.938466 0.272873 Uiso 0 1 1 d . . . H1c2-41 H 0.397588 0.006407 0.764524 Uiso 0 1 1 d . . . H1c2-42 H 0.363497 0.102487 0.736655 Uiso 0 1 1 d . . . H1c2-43 H 0.389351 0.21017 0.773022 Uiso 0 1 1 d . . . H1c2-44 H 0.375071 0.299716 0.732853 Uiso 0 1 1 d . . . H1c2-45 H 0.375933 0.411591 0.771638 Uiso 0 1 1 d . . . H1c2-46 H 0.3886 0.499828 0.739245 Uiso 0 1 1 d . . . H1c2-47 H 0.364039 0.609961 0.761064 Uiso 0 1 1 d . . . H1c2-48 H 0.397323 0.702767 0.752636 Uiso 0 1 1 d . . . H1c2-49 H 0.359614 0.806093 0.746585 Uiso 0 1 1 d . . . H1c2-50 H 0.39688 0.907064 0.766334 Uiso 0 1 1 d . . . H1c2-51 H 0.870305 0.061259 0.768056 Uiso 0 1 1 d . . . H1c2-52 H 0.893226 0.150787 0.744407 Uiso 0 1 1 d . . . H1c2-53 H 0.861014 0.258499 0.754989 Uiso 0 1 1 d . . . H1c2-54 H 0.898357 0.354543 0.75884 Uiso 0 1 1 d . . . H1c2-55 H 0.860705 0.454232 0.741052 Uiso 0 1 1 d . . . H1c2-56 H 0.893806 0.55877 0.77048 Uiso 0 1 1 d . . . H1c2-57 H 0.86953 0.650591 0.733212 Uiso 0 1 1 d . . . H1c2-58 H 0.881846 0.761355 0.773509 Uiso 0 1 1 d . . . H1c2-59 H 0.88308 0.849396 0.735386 Uiso 0 1 1 d . . . H1c2-60 H 0.868456 0.961006 0.766412 Uiso 0 1 1 d . . . H1c2-61 H 0.639622 0.004562 0.758024 Uiso 0 1 1 d . . . H1c2-62 H 0.605531 0.108482 0.730155 Uiso 0 1 1 d . . . H1c2-63 H 0.631385 0.200799 0.766522 Uiso 0 1 1 d . . . H1c2-64 H 0.617105 0.311253 0.726353 Uiso 0 1 1 d . . . H1c2-65 H 0.617967 0.399378 0.765138 Uiso 0 1 1 d . . . H1c2-66 H 0.630634 0.511141 0.732745 Uiso 0 1 1 d . . . H1c2-67 H 0.606073 0.601009 0.754564 Uiso 0 1 1 d . . . H1c2-68 H 0.639357 0.708202 0.746136 Uiso 0 1 1 d . . . H1c2-69 H 0.601648 0.804876 0.740085 Uiso 0 1 1 d . . . H1c2-70 H 0.638914 0.903905 0.759834 Uiso 0 1 1 d . . . H1c2-71 H 0.112339 0.04971 0.761556 Uiso 0 1 1 d . . . H1c2-72 H 0.13526 0.160182 0.737907 Uiso 0 1 1 d . . . H1c2-73 H 0.103048 0.25247 0.748489 Uiso 0 1 1 d . . . H1c2-74 H 0.140391 0.356426 0.75234 Uiso 0 1 1 d . . . H1c2-75 H 0.102739 0.456737 0.734552 Uiso 0 1 1 d . . . H1c2-76 H 0.13584 0.552199 0.76398 Uiso 0 1 1 d . . . H1c2-77 H 0.111564 0.660378 0.726712 Uiso 0 1 1 d . . . H1c2-78 H 0.12388 0.749615 0.767009 Uiso 0 1 1 d . . . H1c2-79 H 0.125114 0.861573 0.728886 Uiso 0 1 1 d . . . H1c2-80 H 0.11049 0.949964 0.759912 Uiso 0 1 1 d . . . H1c3-1 H 0.576912 0.069384 0.160457 Uiso 0 1 1 d . . . H1c3-2 H 0.568542 0.171508 0.175665 Uiso 0 1 1 d . . . H1c3-3 H 0.57427 0.266752 0.13881 Uiso 0 1 1 d . . . H1c3-4 H 0.571924 0.373527 0.192553 Uiso 0 1 1 d . . . H1c3-5 H 0.570585 0.465608 0.12886 Uiso 0 1 1 d . . . H1c3-6 H 0.575435 0.573648 0.19428 Uiso 0 1 1 d . . . H1c3-7 H 0.5677 0.666524 0.135581 Uiso 0 1 1 d . . . H1c3-8 H 0.577322 0.771812 0.17998 Uiso 0 1 1 d . . . H1c3-9 H 0.567055 0.869043 0.155612 Uiso 0 1 1 d . . . H1c3-10 H 0.576641 0.968935 0.156803 Uiso 0 1 1 d . . . H1c3-11 H 0.073507 0.023838 0.195385 Uiso 0 1 1 d . . . H1c3-12 H 0.069162 0.115748 0.129676 Uiso 0 1 1 d . . . H1c3-13 H 0.076515 0.223075 0.189921 Uiso 0 1 1 d . . . H1c3-14 H 0.067104 0.317457 0.142919 Uiso 0 1 1 d . . . H1c3-15 H 0.077358 0.42064 0.170609 Uiso 0 1 1 d . . . H1c3-16 H 0.067585 0.520302 0.165806 Uiso 0 1 1 d . . . H1c3-17 H 0.075615 0.617751 0.147103 Uiso 0 1 1 d . . . H1c3-18 H 0.070364 0.722862 0.186898 Uiso 0 1 1 d . . . H1c3-19 H 0.072158 0.815852 0.131149 Uiso 0 1 1 d . . . H1c3-20 H 0.074053 0.923857 0.195654 Uiso 0 1 1 d . . . H1c3-21 H 0.432544 0.070077 0.336027 Uiso 0 1 1 d . . . H1c3-22 H 0.424174 0.167953 0.351235 Uiso 0 1 1 d . . . H1c3-23 H 0.429902 0.27271 0.31438 Uiso 0 1 1 d . . . H1c3-24 H 0.427556 0.365935 0.368124 Uiso 0 1 1 d . . . H1c3-25 H 0.426217 0.473854 0.30443 Uiso 0 1 1 d . . . H1c3-26 H 0.431067 0.565813 0.36985 Uiso 0 1 1 d . . . H1c3-27 H 0.423332 0.672937 0.311151 Uiso 0 1 1 d . . . H1c3-28 H 0.432954 0.76765 0.35555 Uiso 0 1 1 d . . . H1c3-29 H 0.422687 0.870418 0.331182 Uiso 0 1 1 d . . . H1c3-30 H 0.432273 0.970526 0.332373 Uiso 0 1 1 d . . . H1c3-31 H 0.929139 0.015623 0.370955 Uiso 0 1 1 d . . . H1c3-32 H 0.924794 0.123714 0.305247 Uiso 0 1 1 d . . . H1c3-33 H 0.932147 0.216387 0.365491 Uiso 0 1 1 d . . . H1c3-34 H 0.922736 0.322004 0.318489 Uiso 0 1 1 d . . . H1c3-35 H 0.93299 0.418821 0.346179 Uiso 0 1 1 d . . . H1c3-36 H 0.923216 0.519159 0.341376 Uiso 0 1 1 d . . . H1c3-37 H 0.931247 0.62171 0.322673 Uiso 0 1 1 d . . . H1c3-38 H 0.925996 0.716599 0.362468 Uiso 0 1 1 d . . . H1c3-39 H 0.92779 0.82361 0.306719 Uiso 0 1 1 d . . . H1c3-40 H 0.929685 0.915605 0.371224 Uiso 0 1 1 d . . . H1c3-41 H 0.433019 0.031399 0.847946 Uiso 0 1 1 d . . . H1c3-42 H 0.422809 0.12781 0.817017 Uiso 0 1 1 d . . . H1c3-43 H 0.43198 0.233741 0.866478 Uiso 0 1 1 d . . . H1c3-44 H 0.425032 0.326233 0.804871 Uiso 0 1 1 d . . . H1c3-45 H 0.42886 0.434348 0.87067 Uiso 0 1 1 d . . . H1c3-46 H 0.428647 0.526674 0.809174 Uiso 0 1 1 d . . . H1c3-47 H 0.425218 0.632917 0.858427 Uiso 0 1 1 d . . . H1c3-48 H 0.431846 0.728911 0.827776 Uiso 0 1 1 d . . . H1c3-49 H 0.422874 0.830162 0.835868 Uiso 0 1 1 d . . . H1c3-50 H 0.433031 0.931828 0.851381 Uiso 0 1 1 d . . . H1c3-51 H 0.92727 0.083971 0.867304 Uiso 0 1 1 d . . . H1c3-52 H 0.930162 0.177452 0.815728 Uiso 0 1 1 d . . . H1c3-53 H 0.923974 0.281839 0.849532 Uiso 0 1 1 d . . . H1c3-54 H 0.932658 0.38015 0.837865 Uiso 0 1 1 d . . . H1c3-55 H 0.922599 0.478923 0.825889 Uiso 0 1 1 d . . . H1c3-56 H 0.932735 0.582907 0.859962 Uiso 0 1 1 d . . . H1c3-57 H 0.923831 0.67668 0.808191 Uiso 0 1 1 d . . . H1c3-58 H 0.930353 0.784347 0.870975 Uiso 0 1 1 d . . . H1c3-59 H 0.927055 0.876231 0.805284 Uiso 0 1 1 d . . . H1c3-60 H 0.926703 0.983748 0.865401 Uiso 0 1 1 d . . . H1c3-61 H 0.577388 0.02914 0.672376 Uiso 0 1 1 d . . . H1c3-62 H 0.567177 0.132729 0.641447 Uiso 0 1 1 d . . . H1c3-63 H 0.576348 0.226797 0.690908 Uiso 0 1 1 d . . . H1c3-64 H 0.5694 0.334305 0.629301 Uiso 0 1 1 d . . . H1c3-65 H 0.573228 0.42619 0.6951 Uiso 0 1 1 d . . . H1c3-66 H 0.573015 0.533865 0.633604 Uiso 0 1 1 d . . . H1c3-67 H 0.569586 0.627622 0.682857 Uiso 0 1 1 d . . . H1c3-68 H 0.576214 0.731627 0.652206 Uiso 0 1 1 d . . . H1c3-69 H 0.567242 0.830376 0.660298 Uiso 0 1 1 d . . . H1c3-70 H 0.577399 0.928711 0.675811 Uiso 0 1 1 d . . . H1c3-71 H 0.071638 0.076568 0.691734 Uiso 0 1 1 d . . . H1c3-72 H 0.07453 0.183087 0.640158 Uiso 0 1 1 d . . . H1c3-73 H 0.068342 0.278699 0.673962 Uiso 0 1 1 d . . . H1c3-74 H 0.077026 0.380389 0.662295 Uiso 0 1 1 d . . . H1c3-75 H 0.066967 0.481615 0.650319 Uiso 0 1 1 d . . . H1c3-76 H 0.077103 0.577631 0.684392 Uiso 0 1 1 d . . . H1c3-77 H 0.068199 0.683859 0.632621 Uiso 0 1 1 d . . . H1c3-78 H 0.074721 0.776192 0.695405 Uiso 0 1 1 d . . . H1c3-79 H 0.071423 0.884308 0.629714 Uiso 0 1 1 d . . . H1c3-80 H 0.071071 0.976791 0.689831 Uiso 0 1 1 d . . . H1c4-1 H 0.571371 0.067147 0.004472 Uiso 0 1 1 d . . . H1c4-2 H 0.587537 0.167444 0.027946 Uiso 0 1 1 d . . . H1c4-3 H 0.579168 0.368406 0.044079 Uiso 0 1 1 d . . . H1c4-4 H 0.571738 0.568662 0.043246 Uiso 0 1 1 d . . . H1c4-5 H 0.568961 0.768085 0.025864 Uiso 0 1 1 d . . . H1c4-6 H 0.592225 0.866428 0.006809 Uiso 0 1 1 d . . . H1c4-7 H 0.572225 0.966962 0.00062 Uiso 0 1 1 d . . . H1c4-8 H 0.578584 0.265999 0.982467 Uiso 0 1 1 d . . . H1c4-9 H 0.587029 0.465348 0.974289 Uiso 0 1 1 d . . . H1c4-10 H 0.592485 0.665519 0.984025 Uiso 0 1 1 d . . . H1c4-11 H 0.075653 0.018618 0.045987 Uiso 0 1 1 d . . . H1c4-12 H 0.069844 0.218511 0.037552 Uiso 0 1 1 d . . . H1c4-13 H 0.069635 0.417646 0.015414 Uiso 0 1 1 d . . . H1c4-14 H 0.090312 0.516933 0.017731 Uiso 0 1 1 d . . . H1c4-15 H 0.082857 0.718062 0.039011 Uiso 0 1 1 d . . . H1c4-16 H 0.074498 0.918658 0.045858 Uiso 0 1 1 d . . . H1c4-17 H 0.08992 0.115315 0.976313 Uiso 0 1 1 d . . . H1c4-18 H 0.093137 0.315834 0.992654 Uiso 0 1 1 d . . . H1c4-19 H 0.075129 0.616455 0.990636 Uiso 0 1 1 d . . . H1c4-20 H 0.083582 0.815534 0.975603 Uiso 0 1 1 d . . . H1c4-21 H 0.409275 0.066841 0.484206 Uiso 0 1 1 d . . . H1c4-22 H 0.425441 0.166544 0.50768 Uiso 0 1 1 d . . . H1c4-23 H 0.416488 0.267989 0.462201 Uiso 0 1 1 d . . . H1c4-24 H 0.417072 0.365582 0.523813 Uiso 0 1 1 d . . . H1c4-25 H 0.424933 0.46864 0.454023 Uiso 0 1 1 d . . . H1c4-26 H 0.409642 0.565326 0.52298 Uiso 0 1 1 d . . . H1c4-27 H 0.430389 0.668469 0.463759 Uiso 0 1 1 d . . . H1c4-28 H 0.406865 0.765903 0.505598 Uiso 0 1 1 d . . . H1c4-29 H 0.430129 0.86756 0.486543 Uiso 0 1 1 d . . . H1c4-30 H 0.410129 0.967026 0.480354 Uiso 0 1 1 d . . . H1c4-31 H 0.913557 0.01537 0.525721 Uiso 0 1 1 d . . . H1c4-32 H 0.927824 0.118673 0.456047 Uiso 0 1 1 d . . . H1c4-33 H 0.907748 0.215477 0.517286 Uiso 0 1 1 d . . . H1c4-34 H 0.931041 0.318154 0.472388 Uiso 0 1 1 d . . . H1c4-35 H 0.907539 0.416342 0.495148 Uiso 0 1 1 d . . . H1c4-36 H 0.928216 0.517055 0.497465 Uiso 0 1 1 d . . . H1c4-37 H 0.913033 0.617532 0.47037 Uiso 0 1 1 d . . . H1c4-38 H 0.920761 0.715926 0.518745 Uiso 0 1 1 d . . . H1c4-39 H 0.921486 0.818454 0.455337 Uiso 0 1 1 d . . . H1c4-40 H 0.912402 0.91533 0.525592 Uiso 0 1 1 d . . . H1c4-41 H 0.408015 0.234561 0.018515 Uiso 0 1 1 d . . . H1c4-42 H 0.41416 0.434602 0.025623 Uiso 0 1 1 d . . . H1c4-43 H 0.4227 0.633846 0.014861 Uiso 0 1 1 d . . . H1c4-44 H 0.407037 0.933905 0.0009 Uiso 0 1 1 d . . . H1c4-45 H 0.407336 0.033743 0.997089 Uiso 0 1 1 d . . . H1c4-46 H 0.431006 0.131781 0.970694 Uiso 0 1 1 d . . . H1c4-47 H 0.427359 0.331321 0.955442 Uiso 0 1 1 d . . . H1c4-48 H 0.41951 0.531704 0.957395 Uiso 0 1 1 d . . . H1c4-49 H 0.411382 0.732737 0.975577 Uiso 0 1 1 d . . . H1c4-50 H 0.429367 0.832669 0.991608 Uiso 0 1 1 d . . . H1c4-51 H 0.917731 0.084365 0.023126 Uiso 0 1 1 d . . . H1c4-52 H 0.925992 0.283366 0.005943 Uiso 0 1 1 d . . . H1c4-53 H 0.906969 0.584293 0.010676 Uiso 0 1 1 d . . . H1c4-54 H 0.911035 0.784691 0.024792 Uiso 0 1 1 d . . . H1c4-55 H 0.919059 0.984247 0.021453 Uiso 0 1 1 d . . . H1c4-56 H 0.915841 0.182087 0.963497 Uiso 0 1 1 d . . . H1c4-57 H 0.908891 0.383251 0.986161 Uiso 0 1 1 d . . . H1c4-58 H 0.930735 0.482187 0.980725 Uiso 0 1 1 d . . . H1c4-59 H 0.929589 0.681417 0.960076 Uiso 0 1 1 d . . . H1c4-60 H 0.923126 0.881442 0.954316 Uiso 0 1 1 d . . . H1c4-61 H 0.569432 0.032269 0.517355 Uiso 0 1 1 d . . . H1c4-62 H 0.593102 0.134231 0.49096 Uiso 0 1 1 d . . . H1c4-63 H 0.570111 0.231451 0.538781 Uiso 0 1 1 d . . . H1c4-64 H 0.589455 0.334691 0.475708 Uiso 0 1 1 d . . . H1c4-65 H 0.576256 0.43141 0.545889 Uiso 0 1 1 d . . . H1c4-66 H 0.581606 0.534308 0.477661 Uiso 0 1 1 d . . . H1c4-67 H 0.584796 0.632166 0.535127 Uiso 0 1 1 d . . . H1c4-68 H 0.573478 0.733275 0.495843 Uiso 0 1 1 d . . . H1c4-69 H 0.591463 0.833343 0.511874 Uiso 0 1 1 d . . . H1c4-70 H 0.569133 0.932107 0.521167 Uiso 0 1 1 d . . . H1c4-71 H 0.079827 0.081647 0.543392 Uiso 0 1 1 d . . . H1c4-72 H 0.077937 0.183925 0.483763 Uiso 0 1 1 d . . . H1c4-73 H 0.088088 0.282646 0.526209 Uiso 0 1 1 d . . . H1c4-74 H 0.070987 0.382761 0.506427 Uiso 0 1 1 d . . . H1c4-75 H 0.092831 0.483825 0.500991 Uiso 0 1 1 d . . . H1c4-76 H 0.069065 0.581719 0.530942 Uiso 0 1 1 d . . . H1c4-77 H 0.091685 0.684595 0.480343 Uiso 0 1 1 d . . . H1c4-78 H 0.073131 0.781321 0.545058 Uiso 0 1 1 d . . . H1c4-79 H 0.085222 0.88457 0.474582 Uiso 0 1 1 d . . . H1c4-80 H 0.081155 0.981765 0.541719 Uiso 0 1 1 d . . . H1c5-1 H 0.634107 0.089749 0.939223 Uiso 0 1 1 d . . . H1c5-2 H 0.65604 0.188981 0.959117 Uiso 0 1 1 d . . . H1c5-3 H 0.644536 0.290225 0.931387 Uiso 0 1 1 d . . . H1c5-4 H 0.644126 0.388666 0.963374 Uiso 0 1 1 d . . . H1c5-5 H 0.656397 0.49034 0.93126 Uiso 0 1 1 d . . . H1c5-6 H 0.633849 0.588768 0.959354 Uiso 0 1 1 d . . . H1c5-7 H 0.663763 0.690035 0.938907 Uiso 0 1 1 d . . . H1c5-8 H 0.630346 0.789236 0.949067 Uiso 0 1 1 d . . . H1c5-9 H 0.662952 0.889463 0.950506 Uiso 0 1 1 d . . . H1c5-10 H 0.635367 0.989837 0.937654 Uiso 0 1 1 d . . . H1c5-11 H 0.139219 0.038656 0.962657 Uiso 0 1 1 d . . . H1c5-12 H 0.160362 0.140257 0.933699 Uiso 0 1 1 d . . . H1c5-13 H 0.131338 0.238932 0.955508 Uiso 0 1 1 d . . . H1c5-14 H 0.164496 0.33981 0.943663 Uiso 0 1 1 d . . . H1c5-15 H 0.131486 0.439492 0.944015 Uiso 0 1 1 d . . . H1c5-16 H 0.160086 0.539209 0.955202 Uiso 0 1 1 d . . . H1c5-17 H 0.139588 0.640057 0.93392 Uiso 0 1 1 d . . . H1c5-18 H 0.149338 0.738753 0.962549 Uiso 0 1 1 d . . . H1c5-19 H 0.151595 0.840344 0.93027 Uiso 0 1 1 d . . . H1c5-20 H 0.137622 0.938672 0.962032 Uiso 0 1 1 d . . . H1c5-21 H 0.339303 0.089253 0.545595 Uiso 0 1 1 d . . . H1c5-22 H 0.361236 0.190021 0.565489 Uiso 0 1 1 d . . . H1c5-23 H 0.349732 0.288777 0.537759 Uiso 0 1 1 d . . . H1c5-24 H 0.349322 0.390336 0.569746 Uiso 0 1 1 d . . . H1c5-25 H 0.361593 0.488663 0.537632 Uiso 0 1 1 d . . . H1c5-26 H 0.339045 0.590235 0.565726 Uiso 0 1 1 d . . . H1c5-27 H 0.368959 0.688967 0.545279 Uiso 0 1 1 d . . . H1c5-28 H 0.335542 0.789766 0.555439 Uiso 0 1 1 d . . . H1c5-29 H 0.368148 0.889539 0.556878 Uiso 0 1 1 d . . . H1c5-30 H 0.340563 0.989165 0.544026 Uiso 0 1 1 d . . . H1c5-31 H 0.844415 0.040346 0.569029 Uiso 0 1 1 d . . . H1c5-32 H 0.865558 0.138745 0.540071 Uiso 0 1 1 d . . . H1c5-33 H 0.836534 0.240071 0.56188 Uiso 0 1 1 d . . . H1c5-34 H 0.869692 0.339192 0.550035 Uiso 0 1 1 d . . . H1c5-35 H 0.836682 0.43951 0.550387 Uiso 0 1 1 d . . . H1c5-36 H 0.865282 0.539793 0.561574 Uiso 0 1 1 d . . . H1c5-37 H 0.844783 0.638945 0.540292 Uiso 0 1 1 d . . . H1c5-38 H 0.854534 0.740249 0.568921 Uiso 0 1 1 d . . . H1c5-39 H 0.856791 0.838658 0.536642 Uiso 0 1 1 d . . . H1c5-40 H 0.842818 0.940331 0.568404 Uiso 0 1 1 d . . . H1c5-41 H 0.336363 0.010443 0.051288 Uiso 0 1 1 d . . . H1c5-42 H 0.369677 0.110851 0.049146 Uiso 0 1 1 d . . . H1c5-43 H 0.33688 0.209896 0.062642 Uiso 0 1 1 d . . . H1c5-44 H 0.364926 0.311275 0.039535 Uiso 0 1 1 d . . . H1c5-45 H 0.345252 0.40965 0.06927 Uiso 0 1 1 d . . . H1c5-46 H 0.354013 0.511311 0.036746 Uiso 0 1 1 d . . . H1c5-47 H 0.357296 0.609828 0.06786 Uiso 0 1 1 d . . . H1c5-48 H 0.342393 0.710941 0.042173 Uiso 0 1 1 d . . . H1c5-49 H 0.366992 0.810342 0.059116 Uiso 0 1 1 d . . . H1c5-50 H 0.335874 0.91035 0.053105 Uiso 0 1 1 d . . . H1c5-51 H 0.850249 0.059674 0.069711 Uiso 0 1 1 d . . . H1c5-52 H 0.84881 0.161197 0.038113 Uiso 0 1 1 d . . . H1c5-53 H 0.862034 0.260017 0.064862 Uiso 0 1 1 d . . . H1c5-54 H 0.838733 0.360702 0.046415 Uiso 0 1 1 d . . . H1c5-55 H 0.869103 0.460601 0.054177 Uiso 0 1 1 d . . . H1c5-56 H 0.835585 0.560105 0.058102 Uiso 0 1 1 d . . . H1c5-57 H 0.867923 0.661134 0.042997 Uiso 0 1 1 d . . . H1c5-58 H 0.84094 0.759705 0.067332 Uiso 0 1 1 d . . . H1c5-59 H 0.859084 0.86135 0.03691 Uiso 0 1 1 d . . . H1c5-60 H 0.852121 0.959701 0.069492 Uiso 0 1 1 d . . . H1c5-61 H 0.631167 0.010555 0.444916 Uiso 0 1 1 d . . . H1c5-62 H 0.664481 0.110147 0.442774 Uiso 0 1 1 d . . . H1c5-63 H 0.631684 0.211102 0.45627 Uiso 0 1 1 d . . . H1c5-64 H 0.65973 0.309722 0.433163 Uiso 0 1 1 d . . . H1c5-65 H 0.640056 0.411348 0.462898 Uiso 0 1 1 d . . . H1c5-66 H 0.648817 0.509686 0.430374 Uiso 0 1 1 d . . . H1c5-67 H 0.6521 0.61117 0.461488 Uiso 0 1 1 d . . . H1c5-68 H 0.637197 0.710056 0.435801 Uiso 0 1 1 d . . . H1c5-69 H 0.661796 0.810656 0.452744 Uiso 0 1 1 d . . . H1c5-70 H 0.630678 0.910648 0.446733 Uiso 0 1 1 d . . . H1c5-71 H 0.145053 0.061324 0.463339 Uiso 0 1 1 d . . . H1c5-72 H 0.143614 0.1598 0.431741 Uiso 0 1 1 d . . . H1c5-73 H 0.156838 0.260981 0.45849 Uiso 0 1 1 d . . . H1c5-74 H 0.133537 0.360296 0.440043 Uiso 0 1 1 d . . . H1c5-75 H 0.163907 0.460397 0.447805 Uiso 0 1 1 d . . . H1c5-76 H 0.130389 0.560893 0.45173 Uiso 0 1 1 d . . . H1c5-77 H 0.162727 0.659864 0.436625 Uiso 0 1 1 d . . . H1c5-78 H 0.135744 0.761293 0.46096 Uiso 0 1 1 d . . . H1c5-79 H 0.153888 0.859648 0.430538 Uiso 0 1 1 d . . . H1c5-80 H 0.146925 0.961296 0.46312 Uiso 0 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 I1-1 I 0.045624 0.055936 0.054217 0.001216 0.017185 0.007371 I1-2 I 0.045624 0.055936 0.054217 0.001216 0.017185 0.007371 I1-3 I 0.045624 0.055936 0.054217 0.001216 0.017185 0.007371 I1-4 I 0.045624 0.055936 0.054217 0.001216 0.017185 0.007371 I1-5 I 0.045624 0.055936 0.054217 0.001216 0.017185 0.007371 I1-6 I 0.045624 0.055936 0.054217 0.001216 0.017185 0.007371 I1-7 I 0.045624 0.055936 0.054217 0.001216 0.017185 0.007371 I1-8 I 0.045624 0.055936 0.054217 0.001216 0.017185 0.007371 I1-9 I 0.045624 0.055936 0.054217 0.001216 0.017185 0.007371 I1-10 I 0.045624 0.055936 0.054217 0.001216 0.017185 0.007371 I1-11 I 0.045624 0.055936 0.054217 0.001216 0.017185 0.007371 I1-12 I 0.045624 0.055936 0.054217 0.001216 0.017185 0.007371 I1-13 I 0.045624 0.055936 0.054217 0.001216 0.017185 0.007371 I1-14 I 0.045624 0.055936 0.054217 0.001216 0.017185 0.007371 I1-15 I 0.045624 0.055936 0.054217 0.001216 0.017185 0.007371 I1-16 I 0.045624 0.055936 0.054217 0.001216 0.017185 0.007371 I1-17 I 0.045624 0.055936 0.054217 0.001216 0.017185 0.007371 I1-18 I 0.045624 0.055936 0.054217 0.001216 0.017185 0.007371 I1-19 I 0.045624 0.055936 0.054217 0.001216 0.017185 0.007371 I1-20 I 0.045624 0.055936 0.054217 0.001216 0.017185 0.007371 I1-21 I 0.045624 0.055936 0.054217 -0.001216 0.017185 -0.007371 I1-22 I 0.045624 0.055936 0.054217 -0.001216 0.017185 -0.007371 I1-23 I 0.045624 0.055936 0.054217 -0.001216 0.017185 -0.007371 I1-24 I 0.045624 0.055936 0.054217 -0.001216 0.017185 -0.007371 I1-25 I 0.045624 0.055936 0.054217 -0.001216 0.017185 -0.007371 I1-26 I 0.045624 0.055936 0.054217 -0.001216 0.017185 -0.007371 I1-27 I 0.045624 0.055936 0.054217 -0.001216 0.017185 -0.007371 I1-28 I 0.045624 0.055936 0.054217 -0.001216 0.017185 -0.007371 I1-29 I 0.045624 0.055936 0.054217 -0.001216 0.017185 -0.007371 I1-30 I 0.045624 0.055936 0.054217 -0.001216 0.017185 -0.007371 I1-31 I 0.045624 0.055936 0.054217 -0.001216 0.017185 -0.007371 I1-32 I 0.045624 0.055936 0.054217 -0.001216 0.017185 -0.007371 I1-33 I 0.045624 0.055936 0.054217 -0.001216 0.017185 -0.007371 I1-34 I 0.045624 0.055936 0.054217 -0.001216 0.017185 -0.007371 I1-35 I 0.045624 0.055936 0.054217 -0.001216 0.017185 -0.007371 I1-36 I 0.045624 0.055936 0.054217 -0.001216 0.017185 -0.007371 I1-37 I 0.045624 0.055936 0.054217 -0.001216 0.017185 -0.007371 I1-38 I 0.045624 0.055936 0.054217 -0.001216 0.017185 -0.007371 I1-39 I 0.045624 0.055936 0.054217 -0.001216 0.017185 -0.007371 I1-40 I 0.045624 0.055936 0.054217 -0.001216 0.017185 -0.007371 N1-1 N 0.042227 0.055605 0.058136 0.002198 0.012072 0.013402 N1-2 N 0.042227 0.055605 0.058136 0.002198 0.012072 0.013402 N1-3 N 0.042227 0.055605 0.058136 0.002198 0.012072 0.013402 N1-4 N 0.042227 0.055605 0.058136 0.002198 0.012072 0.013402 N1-5 N 0.042227 0.055605 0.058136 0.002198 0.012072 0.013402 N1-6 N 0.042227 0.055605 0.058136 0.002198 0.012072 0.013402 N1-7 N 0.042227 0.055605 0.058136 0.002198 0.012072 0.013402 N1-8 N 0.042227 0.055605 0.058136 0.002198 0.012072 0.013402 N1-9 N 0.042227 0.055605 0.058136 0.002198 0.012072 0.013402 N1-10 N 0.042227 0.055605 0.058136 0.002198 0.012072 0.013402 N1-11 N 0.042227 0.055605 0.058136 0.002198 0.012072 0.013402 N1-12 N 0.042227 0.055605 0.058136 0.002198 0.012072 0.013402 N1-13 N 0.042227 0.055605 0.058136 0.002198 0.012072 0.013402 N1-14 N 0.042227 0.055605 0.058136 0.002198 0.012072 0.013402 N1-15 N 0.042227 0.055605 0.058136 0.002198 0.012072 0.013402 N1-16 N 0.042227 0.055605 0.058136 0.002198 0.012072 0.013402 N1-17 N 0.042227 0.055605 0.058136 0.002198 0.012072 0.013402 N1-18 N 0.042227 0.055605 0.058136 0.002198 0.012072 0.013402 N1-19 N 0.042227 0.055605 0.058136 0.002198 0.012072 0.013402 N1-20 N 0.042227 0.055605 0.058136 0.002198 0.012072 0.013402 N1-21 N 0.042227 0.055605 0.058136 -0.002198 0.012072 -0.013402 N1-22 N 0.042227 0.055605 0.058136 -0.002198 0.012072 -0.013402 N1-23 N 0.042227 0.055605 0.058136 -0.002198 0.012072 -0.013402 N1-24 N 0.042227 0.055605 0.058136 -0.002198 0.012072 -0.013402 N1-25 N 0.042227 0.055605 0.058136 -0.002198 0.012072 -0.013402 N1-26 N 0.042227 0.055605 0.058136 -0.002198 0.012072 -0.013402 N1-27 N 0.042227 0.055605 0.058136 -0.002198 0.012072 -0.013402 N1-28 N 0.042227 0.055605 0.058136 -0.002198 0.012072 -0.013402 N1-29 N 0.042227 0.055605 0.058136 -0.002198 0.012072 -0.013402 N1-30 N 0.042227 0.055605 0.058136 -0.002198 0.012072 -0.013402 N1-31 N 0.042227 0.055605 0.058136 -0.002198 0.012072 -0.013402 N1-32 N 0.042227 0.055605 0.058136 -0.002198 0.012072 -0.013402 N1-33 N 0.042227 0.055605 0.058136 -0.002198 0.012072 -0.013402 N1-34 N 0.042227 0.055605 0.058136 -0.002198 0.012072 -0.013402 N1-35 N 0.042227 0.055605 0.058136 -0.002198 0.012072 -0.013402 N1-36 N 0.042227 0.055605 0.058136 -0.002198 0.012072 -0.013402 N1-37 N 0.042227 0.055605 0.058136 -0.002198 0.012072 -0.013402 N1-38 N 0.042227 0.055605 0.058136 -0.002198 0.012072 -0.013402 N1-39 N 0.042227 0.055605 0.058136 -0.002198 0.012072 -0.013402 N1-40 N 0.042227 0.055605 0.058136 -0.002198 0.012072 -0.013402 N1-41 N 0.042227 0.055605 0.058136 0.002198 0.012072 0.013402 N1-42 N 0.042227 0.055605 0.058136 0.002198 0.012072 0.013402 N1-43 N 0.042227 0.055605 0.058136 0.002198 0.012072 0.013402 N1-44 N 0.042227 0.055605 0.058136 0.002198 0.012072 0.013402 N1-45 N 0.042227 0.055605 0.058136 0.002198 0.012072 0.013402 N1-46 N 0.042227 0.055605 0.058136 0.002198 0.012072 0.013402 N1-47 N 0.042227 0.055605 0.058136 0.002198 0.012072 0.013402 N1-48 N 0.042227 0.055605 0.058136 0.002198 0.012072 0.013402 N1-49 N 0.042227 0.055605 0.058136 0.002198 0.012072 0.013402 N1-50 N 0.042227 0.055605 0.058136 0.002198 0.012072 0.013402 N1-51 N 0.042227 0.055605 0.058136 0.002198 0.012072 0.013402 N1-52 N 0.042227 0.055605 0.058136 0.002198 0.012072 0.013402 N1-53 N 0.042227 0.055605 0.058136 0.002198 0.012072 0.013402 N1-54 N 0.042227 0.055605 0.058136 0.002198 0.012072 0.013402 N1-55 N 0.042227 0.055605 0.058136 0.002198 0.012072 0.013402 N1-56 N 0.042227 0.055605 0.058136 0.002198 0.012072 0.013402 N1-57 N 0.042227 0.055605 0.058136 0.002198 0.012072 0.013402 N1-58 N 0.042227 0.055605 0.058136 0.002198 0.012072 0.013402 N1-59 N 0.042227 0.055605 0.058136 0.002198 0.012072 0.013402 N1-60 N 0.042227 0.055605 0.058136 0.002198 0.012072 0.013402 N1-61 N 0.042227 0.055605 0.058136 -0.002198 0.012072 -0.013402 N1-62 N 0.042227 0.055605 0.058136 -0.002198 0.012072 -0.013402 N1-63 N 0.042227 0.055605 0.058136 -0.002198 0.012072 -0.013402 N1-64 N 0.042227 0.055605 0.058136 -0.002198 0.012072 -0.013402 N1-65 N 0.042227 0.055605 0.058136 -0.002198 0.012072 -0.013402 N1-66 N 0.042227 0.055605 0.058136 -0.002198 0.012072 -0.013402 N1-67 N 0.042227 0.055605 0.058136 -0.002198 0.012072 -0.013402 N1-68 N 0.042227 0.055605 0.058136 -0.002198 0.012072 -0.013402 N1-69 N 0.042227 0.055605 0.058136 -0.002198 0.012072 -0.013402 N1-70 N 0.042227 0.055605 0.058136 -0.002198 0.012072 -0.013402 N1-71 N 0.042227 0.055605 0.058136 -0.002198 0.012072 -0.013402 N1-72 N 0.042227 0.055605 0.058136 -0.002198 0.012072 -0.013402 N1-73 N 0.042227 0.055605 0.058136 -0.002198 0.012072 -0.013402 N1-74 N 0.042227 0.055605 0.058136 -0.002198 0.012072 -0.013402 N1-75 N 0.042227 0.055605 0.058136 -0.002198 0.012072 -0.013402 N1-76 N 0.042227 0.055605 0.058136 -0.002198 0.012072 -0.013402 N1-77 N 0.042227 0.055605 0.058136 -0.002198 0.012072 -0.013402 N1-78 N 0.042227 0.055605 0.058136 -0.002198 0.012072 -0.013402 N1-79 N 0.042227 0.055605 0.058136 -0.002198 0.012072 -0.013402 N1-80 N 0.042227 0.055605 0.058136 -0.002198 0.012072 -0.013402 C1-1 C 0.062191 0.081091 0.060944 -0.000889 0.026653 0.007818 C1-2 C 0.062191 0.081091 0.060944 -0.000889 0.026653 0.007818 C1-3 C 0.062191 0.081091 0.060944 -0.000889 0.026653 0.007818 C1-4 C 0.062191 0.081091 0.060944 -0.000889 0.026653 0.007818 C1-5 C 0.062191 0.081091 0.060944 -0.000889 0.026653 0.007818 C1-6 C 0.062191 0.081091 0.060944 -0.000889 0.026653 0.007818 C1-7 C 0.062191 0.081091 0.060944 -0.000889 0.026653 0.007818 C1-8 C 0.062191 0.081091 0.060944 -0.000889 0.026653 0.007818 C1-9 C 0.062191 0.081091 0.060944 -0.000889 0.026653 0.007818 C1-10 C 0.062191 0.081091 0.060944 -0.000889 0.026653 0.007818 C1-11 C 0.062191 0.081091 0.060944 -0.000889 0.026653 0.007818 C1-12 C 0.062191 0.081091 0.060944 -0.000889 0.026653 0.007818 C1-13 C 0.062191 0.081091 0.060944 -0.000889 0.026653 0.007818 C1-14 C 0.062191 0.081091 0.060944 -0.000889 0.026653 0.007818 C1-15 C 0.062191 0.081091 0.060944 -0.000889 0.026653 0.007818 C1-16 C 0.062191 0.081091 0.060944 -0.000889 0.026653 0.007818 C1-17 C 0.062191 0.081091 0.060944 -0.000889 0.026653 0.007818 C1-18 C 0.062191 0.081091 0.060944 -0.000889 0.026653 0.007818 C1-19 C 0.062191 0.081091 0.060944 -0.000889 0.026653 0.007818 C1-20 C 0.062191 0.081091 0.060944 -0.000889 0.026653 0.007818 C1-21 C 0.062191 0.081091 0.060944 0.000889 0.026653 -0.007818 C1-22 C 0.062191 0.081091 0.060944 0.000889 0.026653 -0.007818 C1-23 C 0.062191 0.081091 0.060944 0.000889 0.026653 -0.007818 C1-24 C 0.062191 0.081091 0.060944 0.000889 0.026653 -0.007818 C1-25 C 0.062191 0.081091 0.060944 0.000889 0.026653 -0.007818 C1-26 C 0.062191 0.081091 0.060944 0.000889 0.026653 -0.007818 C1-27 C 0.062191 0.081091 0.060944 0.000889 0.026653 -0.007818 C1-28 C 0.062191 0.081091 0.060944 0.000889 0.026653 -0.007818 C1-29 C 0.062191 0.081091 0.060944 0.000889 0.026653 -0.007818 C1-30 C 0.062191 0.081091 0.060944 0.000889 0.026653 -0.007818 C1-31 C 0.062191 0.081091 0.060944 0.000889 0.026653 -0.007818 C1-32 C 0.062191 0.081091 0.060944 0.000889 0.026653 -0.007818 C1-33 C 0.062191 0.081091 0.060944 0.000889 0.026653 -0.007818 C1-34 C 0.062191 0.081091 0.060944 0.000889 0.026653 -0.007818 C1-35 C 0.062191 0.081091 0.060944 0.000889 0.026653 -0.007818 C1-36 C 0.062191 0.081091 0.060944 0.000889 0.026653 -0.007818 C1-37 C 0.062191 0.081091 0.060944 0.000889 0.026653 -0.007818 C1-38 C 0.062191 0.081091 0.060944 0.000889 0.026653 -0.007818 C1-39 C 0.062191 0.081091 0.060944 0.000889 0.026653 -0.007818 C1-40 C 0.062191 0.081091 0.060944 0.000889 0.026653 -0.007818 C1-41 C 0.062191 0.081091 0.060944 -0.000889 0.026653 0.007818 C1-42 C 0.062191 0.081091 0.060944 -0.000889 0.026653 0.007818 C1-43 C 0.062191 0.081091 0.060944 -0.000889 0.026653 0.007818 C1-44 C 0.062191 0.081091 0.060944 -0.000889 0.026653 0.007818 C1-45 C 0.062191 0.081091 0.060944 -0.000889 0.026653 0.007818 C1-46 C 0.062191 0.081091 0.060944 -0.000889 0.026653 0.007818 C1-47 C 0.062191 0.081091 0.060944 -0.000889 0.026653 0.007818 C1-48 C 0.062191 0.081091 0.060944 -0.000889 0.026653 0.007818 C1-49 C 0.062191 0.081091 0.060944 -0.000889 0.026653 0.007818 C1-50 C 0.062191 0.081091 0.060944 -0.000889 0.026653 0.007818 C1-51 C 0.062191 0.081091 0.060944 -0.000889 0.026653 0.007818 C1-52 C 0.062191 0.081091 0.060944 -0.000889 0.026653 0.007818 C1-53 C 0.062191 0.081091 0.060944 -0.000889 0.026653 0.007818 C1-54 C 0.062191 0.081091 0.060944 -0.000889 0.026653 0.007818 C1-55 C 0.062191 0.081091 0.060944 -0.000889 0.026653 0.007818 C1-56 C 0.062191 0.081091 0.060944 -0.000889 0.026653 0.007818 C1-57 C 0.062191 0.081091 0.060944 -0.000889 0.026653 0.007818 C1-58 C 0.062191 0.081091 0.060944 -0.000889 0.026653 0.007818 C1-59 C 0.062191 0.081091 0.060944 -0.000889 0.026653 0.007818 C1-60 C 0.062191 0.081091 0.060944 -0.000889 0.026653 0.007818 C1-61 C 0.062191 0.081091 0.060944 0.000889 0.026653 -0.007818 C1-62 C 0.062191 0.081091 0.060944 0.000889 0.026653 -0.007818 C1-63 C 0.062191 0.081091 0.060944 0.000889 0.026653 -0.007818 C1-64 C 0.062191 0.081091 0.060944 0.000889 0.026653 -0.007818 C1-65 C 0.062191 0.081091 0.060944 0.000889 0.026653 -0.007818 C1-66 C 0.062191 0.081091 0.060944 0.000889 0.026653 -0.007818 C1-67 C 0.062191 0.081091 0.060944 0.000889 0.026653 -0.007818 C1-68 C 0.062191 0.081091 0.060944 0.000889 0.026653 -0.007818 C1-69 C 0.062191 0.081091 0.060944 0.000889 0.026653 -0.007818 C1-70 C 0.062191 0.081091 0.060944 0.000889 0.026653 -0.007818 C1-71 C 0.062191 0.081091 0.060944 0.000889 0.026653 -0.007818 C1-72 C 0.062191 0.081091 0.060944 0.000889 0.026653 -0.007818 C1-73 C 0.062191 0.081091 0.060944 0.000889 0.026653 -0.007818 C1-74 C 0.062191 0.081091 0.060944 0.000889 0.026653 -0.007818 C1-75 C 0.062191 0.081091 0.060944 0.000889 0.026653 -0.007818 C1-76 C 0.062191 0.081091 0.060944 0.000889 0.026653 -0.007818 C1-77 C 0.062191 0.081091 0.060944 0.000889 0.026653 -0.007818 C1-78 C 0.062191 0.081091 0.060944 0.000889 0.026653 -0.007818 C1-79 C 0.062191 0.081091 0.060944 0.000889 0.026653 -0.007818 C1-80 C 0.062191 0.081091 0.060944 0.000889 0.026653 -0.007818 C2-1 C 0.062363 0.104921 0.069809 0.003788 0.024365 0.019991 C2-2 C 0.062363 0.104921 0.069809 0.003788 0.024365 0.019991 C2-3 C 0.062363 0.104921 0.069809 0.003788 0.024365 0.019991 C2-4 C 0.062363 0.104921 0.069809 0.003788 0.024365 0.019991 C2-5 C 0.062363 0.104921 0.069809 0.003788 0.024365 0.019991 C2-6 C 0.062363 0.104921 0.069809 0.003788 0.024365 0.019991 C2-7 C 0.062363 0.104921 0.069809 0.003788 0.024365 0.019991 C2-8 C 0.062363 0.104921 0.069809 0.003788 0.024365 0.019991 C2-9 C 0.062363 0.104921 0.069809 0.003788 0.024365 0.019991 C2-10 C 0.062363 0.104921 0.069809 0.003788 0.024365 0.019991 C2-11 C 0.062363 0.104921 0.069809 0.003788 0.024365 0.019991 C2-12 C 0.062363 0.104921 0.069809 0.003788 0.024365 0.019991 C2-13 C 0.062363 0.104921 0.069809 0.003788 0.024365 0.019991 C2-14 C 0.062363 0.104921 0.069809 0.003788 0.024365 0.019991 C2-15 C 0.062363 0.104921 0.069809 0.003788 0.024365 0.019991 C2-16 C 0.062363 0.104921 0.069809 0.003788 0.024365 0.019991 C2-17 C 0.062363 0.104921 0.069809 0.003788 0.024365 0.019991 C2-18 C 0.062363 0.104921 0.069809 0.003788 0.024365 0.019991 C2-19 C 0.062363 0.104921 0.069809 0.003788 0.024365 0.019991 C2-20 C 0.062363 0.104921 0.069809 0.003788 0.024365 0.019991 C2-21 C 0.062363 0.104921 0.069809 -0.003788 0.024365 -0.019991 C2-22 C 0.062363 0.104921 0.069809 -0.003788 0.024365 -0.019991 C2-23 C 0.062363 0.104921 0.069809 -0.003788 0.024365 -0.019991 C2-24 C 0.062363 0.104921 0.069809 -0.003788 0.024365 -0.019991 C2-25 C 0.062363 0.104921 0.069809 -0.003788 0.024365 -0.019991 C2-26 C 0.062363 0.104921 0.069809 -0.003788 0.024365 -0.019991 C2-27 C 0.062363 0.104921 0.069809 -0.003788 0.024365 -0.019991 C2-28 C 0.062363 0.104921 0.069809 -0.003788 0.024365 -0.019991 C2-29 C 0.062363 0.104921 0.069809 -0.003788 0.024365 -0.019991 C2-30 C 0.062363 0.104921 0.069809 -0.003788 0.024365 -0.019991 C2-31 C 0.062363 0.104921 0.069809 -0.003788 0.024365 -0.019991 C2-32 C 0.062363 0.104921 0.069809 -0.003788 0.024365 -0.019991 C2-33 C 0.062363 0.104921 0.069809 -0.003788 0.024365 -0.019991 C2-34 C 0.062363 0.104921 0.069809 -0.003788 0.024365 -0.019991 C2-35 C 0.062363 0.104921 0.069809 -0.003788 0.024365 -0.019991 C2-36 C 0.062363 0.104921 0.069809 -0.003788 0.024365 -0.019991 C2-37 C 0.062363 0.104921 0.069809 -0.003788 0.024365 -0.019991 C2-38 C 0.062363 0.104921 0.069809 -0.003788 0.024365 -0.019991 C2-39 C 0.062363 0.104921 0.069809 -0.003788 0.024365 -0.019991 C2-40 C 0.062363 0.104921 0.069809 -0.003788 0.024365 -0.019991 C2-41 C 0.062363 0.104921 0.069809 0.003788 0.024365 0.019991 C2-42 C 0.062363 0.104921 0.069809 0.003788 0.024365 0.019991 C2-43 C 0.062363 0.104921 0.069809 0.003788 0.024365 0.019991 C2-44 C 0.062363 0.104921 0.069809 0.003788 0.024365 0.019991 C2-45 C 0.062363 0.104921 0.069809 0.003788 0.024365 0.019991 C2-46 C 0.062363 0.104921 0.069809 0.003788 0.024365 0.019991 C2-47 C 0.062363 0.104921 0.069809 0.003788 0.024365 0.019991 C2-48 C 0.062363 0.104921 0.069809 0.003788 0.024365 0.019991 C2-49 C 0.062363 0.104921 0.069809 0.003788 0.024365 0.019991 C2-50 C 0.062363 0.104921 0.069809 0.003788 0.024365 0.019991 C2-51 C 0.062363 0.104921 0.069809 0.003788 0.024365 0.019991 C2-52 C 0.062363 0.104921 0.069809 0.003788 0.024365 0.019991 C2-53 C 0.062363 0.104921 0.069809 0.003788 0.024365 0.019991 C2-54 C 0.062363 0.104921 0.069809 0.003788 0.024365 0.019991 C2-55 C 0.062363 0.104921 0.069809 0.003788 0.024365 0.019991 C2-56 C 0.062363 0.104921 0.069809 0.003788 0.024365 0.019991 C2-57 C 0.062363 0.104921 0.069809 0.003788 0.024365 0.019991 C2-58 C 0.062363 0.104921 0.069809 0.003788 0.024365 0.019991 C2-59 C 0.062363 0.104921 0.069809 0.003788 0.024365 0.019991 C2-60 C 0.062363 0.104921 0.069809 0.003788 0.024365 0.019991 C2-61 C 0.062363 0.104921 0.069809 -0.003788 0.024365 -0.019991 C2-62 C 0.062363 0.104921 0.069809 -0.003788 0.024365 -0.019991 C2-63 C 0.062363 0.104921 0.069809 -0.003788 0.024365 -0.019991 C2-64 C 0.062363 0.104921 0.069809 -0.003788 0.024365 -0.019991 C2-65 C 0.062363 0.104921 0.069809 -0.003788 0.024365 -0.019991 C2-66 C 0.062363 0.104921 0.069809 -0.003788 0.024365 -0.019991 C2-67 C 0.062363 0.104921 0.069809 -0.003788 0.024365 -0.019991 C2-68 C 0.062363 0.104921 0.069809 -0.003788 0.024365 -0.019991 C2-69 C 0.062363 0.104921 0.069809 -0.003788 0.024365 -0.019991 C2-70 C 0.062363 0.104921 0.069809 -0.003788 0.024365 -0.019991 C2-71 C 0.062363 0.104921 0.069809 -0.003788 0.024365 -0.019991 C2-72 C 0.062363 0.104921 0.069809 -0.003788 0.024365 -0.019991 C2-73 C 0.062363 0.104921 0.069809 -0.003788 0.024365 -0.019991 C2-74 C 0.062363 0.104921 0.069809 -0.003788 0.024365 -0.019991 C2-75 C 0.062363 0.104921 0.069809 -0.003788 0.024365 -0.019991 C2-76 C 0.062363 0.104921 0.069809 -0.003788 0.024365 -0.019991 C2-77 C 0.062363 0.104921 0.069809 -0.003788 0.024365 -0.019991 C2-78 C 0.062363 0.104921 0.069809 -0.003788 0.024365 -0.019991 C2-79 C 0.062363 0.104921 0.069809 -0.003788 0.024365 -0.019991 C2-80 C 0.062363 0.104921 0.069809 -0.003788 0.024365 -0.019991 C3-1 C 0.056508 0.076126 0.110922 0.003835 0.030354 0.035012 C3-2 C 0.056508 0.076126 0.110922 0.003835 0.030354 0.035012 C3-3 C 0.056508 0.076126 0.110922 0.003835 0.030354 0.035012 C3-4 C 0.056508 0.076126 0.110922 0.003835 0.030354 0.035012 C3-5 C 0.056508 0.076126 0.110922 0.003835 0.030354 0.035012 C3-6 C 0.056508 0.076126 0.110922 0.003835 0.030354 0.035012 C3-7 C 0.056508 0.076126 0.110922 0.003835 0.030354 0.035012 C3-8 C 0.056508 0.076126 0.110922 0.003835 0.030354 0.035012 C3-9 C 0.056508 0.076126 0.110922 0.003835 0.030354 0.035012 C3-10 C 0.056508 0.076126 0.110922 0.003835 0.030354 0.035012 C3-11 C 0.056508 0.076126 0.110922 0.003835 0.030354 0.035012 C3-12 C 0.056508 0.076126 0.110922 0.003835 0.030354 0.035012 C3-13 C 0.056508 0.076126 0.110922 0.003835 0.030354 0.035012 C3-14 C 0.056508 0.076126 0.110922 0.003835 0.030354 0.035012 C3-15 C 0.056508 0.076126 0.110922 0.003835 0.030354 0.035012 C3-16 C 0.056508 0.076126 0.110922 0.003835 0.030354 0.035012 C3-17 C 0.056508 0.076126 0.110922 0.003835 0.030354 0.035012 C3-18 C 0.056508 0.076126 0.110922 0.003835 0.030354 0.035012 C3-19 C 0.056508 0.076126 0.110922 0.003835 0.030354 0.035012 C3-20 C 0.056508 0.076126 0.110922 0.003835 0.030354 0.035012 C3-21 C 0.056508 0.076126 0.110922 -0.003835 0.030354 -0.035012 C3-22 C 0.056508 0.076126 0.110922 -0.003835 0.030354 -0.035012 C3-23 C 0.056508 0.076126 0.110922 -0.003835 0.030354 -0.035012 C3-24 C 0.056508 0.076126 0.110922 -0.003835 0.030354 -0.035012 C3-25 C 0.056508 0.076126 0.110922 -0.003835 0.030354 -0.035012 C3-26 C 0.056508 0.076126 0.110922 -0.003835 0.030354 -0.035012 C3-27 C 0.056508 0.076126 0.110922 -0.003835 0.030354 -0.035012 C3-28 C 0.056508 0.076126 0.110922 -0.003835 0.030354 -0.035012 C3-29 C 0.056508 0.076126 0.110922 -0.003835 0.030354 -0.035012 C3-30 C 0.056508 0.076126 0.110922 -0.003835 0.030354 -0.035012 C3-31 C 0.056508 0.076126 0.110922 -0.003835 0.030354 -0.035012 C3-32 C 0.056508 0.076126 0.110922 -0.003835 0.030354 -0.035012 C3-33 C 0.056508 0.076126 0.110922 -0.003835 0.030354 -0.035012 C3-34 C 0.056508 0.076126 0.110922 -0.003835 0.030354 -0.035012 C3-35 C 0.056508 0.076126 0.110922 -0.003835 0.030354 -0.035012 C3-36 C 0.056508 0.076126 0.110922 -0.003835 0.030354 -0.035012 C3-37 C 0.056508 0.076126 0.110922 -0.003835 0.030354 -0.035012 C3-38 C 0.056508 0.076126 0.110922 -0.003835 0.030354 -0.035012 C3-39 C 0.056508 0.076126 0.110922 -0.003835 0.030354 -0.035012 C3-40 C 0.056508 0.076126 0.110922 -0.003835 0.030354 -0.035012 C3-41 C 0.056508 0.076126 0.110922 0.003835 0.030354 0.035012 C3-42 C 0.056508 0.076126 0.110922 0.003835 0.030354 0.035012 C3-43 C 0.056508 0.076126 0.110922 0.003835 0.030354 0.035012 C3-44 C 0.056508 0.076126 0.110922 0.003835 0.030354 0.035012 C3-45 C 0.056508 0.076126 0.110922 0.003835 0.030354 0.035012 C3-46 C 0.056508 0.076126 0.110922 0.003835 0.030354 0.035012 C3-47 C 0.056508 0.076126 0.110922 0.003835 0.030354 0.035012 C3-48 C 0.056508 0.076126 0.110922 0.003835 0.030354 0.035012 C3-49 C 0.056508 0.076126 0.110922 0.003835 0.030354 0.035012 C3-50 C 0.056508 0.076126 0.110922 0.003835 0.030354 0.035012 C3-51 C 0.056508 0.076126 0.110922 0.003835 0.030354 0.035012 C3-52 C 0.056508 0.076126 0.110922 0.003835 0.030354 0.035012 C3-53 C 0.056508 0.076126 0.110922 0.003835 0.030354 0.035012 C3-54 C 0.056508 0.076126 0.110922 0.003835 0.030354 0.035012 C3-55 C 0.056508 0.076126 0.110922 0.003835 0.030354 0.035012 C3-56 C 0.056508 0.076126 0.110922 0.003835 0.030354 0.035012 C3-57 C 0.056508 0.076126 0.110922 0.003835 0.030354 0.035012 C3-58 C 0.056508 0.076126 0.110922 0.003835 0.030354 0.035012 C3-59 C 0.056508 0.076126 0.110922 0.003835 0.030354 0.035012 C3-60 C 0.056508 0.076126 0.110922 0.003835 0.030354 0.035012 C3-61 C 0.056508 0.076126 0.110922 -0.003835 0.030354 -0.035012 C3-62 C 0.056508 0.076126 0.110922 -0.003835 0.030354 -0.035012 C3-63 C 0.056508 0.076126 0.110922 -0.003835 0.030354 -0.035012 C3-64 C 0.056508 0.076126 0.110922 -0.003835 0.030354 -0.035012 C3-65 C 0.056508 0.076126 0.110922 -0.003835 0.030354 -0.035012 C3-66 C 0.056508 0.076126 0.110922 -0.003835 0.030354 -0.035012 C3-67 C 0.056508 0.076126 0.110922 -0.003835 0.030354 -0.035012 C3-68 C 0.056508 0.076126 0.110922 -0.003835 0.030354 -0.035012 C3-69 C 0.056508 0.076126 0.110922 -0.003835 0.030354 -0.035012 C3-70 C 0.056508 0.076126 0.110922 -0.003835 0.030354 -0.035012 C3-71 C 0.056508 0.076126 0.110922 -0.003835 0.030354 -0.035012 C3-72 C 0.056508 0.076126 0.110922 -0.003835 0.030354 -0.035012 C3-73 C 0.056508 0.076126 0.110922 -0.003835 0.030354 -0.035012 C3-74 C 0.056508 0.076126 0.110922 -0.003835 0.030354 -0.035012 C3-75 C 0.056508 0.076126 0.110922 -0.003835 0.030354 -0.035012 C3-76 C 0.056508 0.076126 0.110922 -0.003835 0.030354 -0.035012 C3-77 C 0.056508 0.076126 0.110922 -0.003835 0.030354 -0.035012 C3-78 C 0.056508 0.076126 0.110922 -0.003835 0.030354 -0.035012 C3-79 C 0.056508 0.076126 0.110922 -0.003835 0.030354 -0.035012 C3-80 C 0.056508 0.076126 0.110922 -0.003835 0.030354 -0.035012 C4-1 C 0.062872 0.068182 0.096102 -0.007109 0.012538 0.01329 C4-2 C 0.062872 0.068182 0.096102 -0.007109 0.012538 0.01329 C4-3 C 0.062872 0.068182 0.096102 -0.007109 0.012538 0.01329 C4-4 C 0.062872 0.068182 0.096102 -0.007109 0.012538 0.01329 C4-5 C 0.062872 0.068182 0.096102 -0.007109 0.012538 0.01329 C4-6 C 0.062872 0.068182 0.096102 -0.007109 0.012538 0.01329 C4-7 C 0.062872 0.068182 0.096102 -0.007109 0.012538 0.01329 C4-8 C 0.062872 0.068182 0.096102 -0.007109 0.012538 0.01329 C4-9 C 0.062872 0.068182 0.096102 -0.007109 0.012538 0.01329 C4-10 C 0.062872 0.068182 0.096102 -0.007109 0.012538 0.01329 C4-11 C 0.062872 0.068182 0.096102 -0.007109 0.012538 0.01329 C4-12 C 0.062872 0.068182 0.096102 -0.007109 0.012538 0.01329 C4-13 C 0.062872 0.068182 0.096102 -0.007109 0.012538 0.01329 C4-14 C 0.062872 0.068182 0.096102 -0.007109 0.012538 0.01329 C4-15 C 0.062872 0.068182 0.096102 -0.007109 0.012538 0.01329 C4-16 C 0.062872 0.068182 0.096102 -0.007109 0.012538 0.01329 C4-17 C 0.062872 0.068182 0.096102 -0.007109 0.012538 0.01329 C4-18 C 0.062872 0.068182 0.096102 -0.007109 0.012538 0.01329 C4-19 C 0.062872 0.068182 0.096102 -0.007109 0.012538 0.01329 C4-20 C 0.062872 0.068182 0.096102 -0.007109 0.012538 0.01329 C4-21 C 0.062872 0.068182 0.096102 0.007109 0.012538 -0.01329 C4-22 C 0.062872 0.068182 0.096102 0.007109 0.012538 -0.01329 C4-23 C 0.062872 0.068182 0.096102 0.007109 0.012538 -0.01329 C4-24 C 0.062872 0.068182 0.096102 0.007109 0.012538 -0.01329 C4-25 C 0.062872 0.068182 0.096102 0.007109 0.012538 -0.01329 C4-26 C 0.062872 0.068182 0.096102 0.007109 0.012538 -0.01329 C4-27 C 0.062872 0.068182 0.096102 0.007109 0.012538 -0.01329 C4-28 C 0.062872 0.068182 0.096102 0.007109 0.012538 -0.01329 C4-29 C 0.062872 0.068182 0.096102 0.007109 0.012538 -0.01329 C4-30 C 0.062872 0.068182 0.096102 0.007109 0.012538 -0.01329 C4-31 C 0.062872 0.068182 0.096102 0.007109 0.012538 -0.01329 C4-32 C 0.062872 0.068182 0.096102 0.007109 0.012538 -0.01329 C4-33 C 0.062872 0.068182 0.096102 0.007109 0.012538 -0.01329 C4-34 C 0.062872 0.068182 0.096102 0.007109 0.012538 -0.01329 C4-35 C 0.062872 0.068182 0.096102 0.007109 0.012538 -0.01329 C4-36 C 0.062872 0.068182 0.096102 0.007109 0.012538 -0.01329 C4-37 C 0.062872 0.068182 0.096102 0.007109 0.012538 -0.01329 C4-38 C 0.062872 0.068182 0.096102 0.007109 0.012538 -0.01329 C4-39 C 0.062872 0.068182 0.096102 0.007109 0.012538 -0.01329 C4-40 C 0.062872 0.068182 0.096102 0.007109 0.012538 -0.01329 C4-41 C 0.062872 0.068182 0.096102 -0.007109 0.012538 0.01329 C4-42 C 0.062872 0.068182 0.096102 -0.007109 0.012538 0.01329 C4-43 C 0.062872 0.068182 0.096102 -0.007109 0.012538 0.01329 C4-44 C 0.062872 0.068182 0.096102 -0.007109 0.012538 0.01329 C4-45 C 0.062872 0.068182 0.096102 -0.007109 0.012538 0.01329 C4-46 C 0.062872 0.068182 0.096102 -0.007109 0.012538 0.01329 C4-47 C 0.062872 0.068182 0.096102 -0.007109 0.012538 0.01329 C4-48 C 0.062872 0.068182 0.096102 -0.007109 0.012538 0.01329 C4-49 C 0.062872 0.068182 0.096102 -0.007109 0.012538 0.01329 C4-50 C 0.062872 0.068182 0.096102 -0.007109 0.012538 0.01329 C4-51 C 0.062872 0.068182 0.096102 -0.007109 0.012538 0.01329 C4-52 C 0.062872 0.068182 0.096102 -0.007109 0.012538 0.01329 C4-53 C 0.062872 0.068182 0.096102 -0.007109 0.012538 0.01329 C4-54 C 0.062872 0.068182 0.096102 -0.007109 0.012538 0.01329 C4-55 C 0.062872 0.068182 0.096102 -0.007109 0.012538 0.01329 C4-56 C 0.062872 0.068182 0.096102 -0.007109 0.012538 0.01329 C4-57 C 0.062872 0.068182 0.096102 -0.007109 0.012538 0.01329 C4-58 C 0.062872 0.068182 0.096102 -0.007109 0.012538 0.01329 C4-59 C 0.062872 0.068182 0.096102 -0.007109 0.012538 0.01329 C4-60 C 0.062872 0.068182 0.096102 -0.007109 0.012538 0.01329 C4-61 C 0.062872 0.068182 0.096102 0.007109 0.012538 -0.01329 C4-62 C 0.062872 0.068182 0.096102 0.007109 0.012538 -0.01329 C4-63 C 0.062872 0.068182 0.096102 0.007109 0.012538 -0.01329 C4-64 C 0.062872 0.068182 0.096102 0.007109 0.012538 -0.01329 C4-65 C 0.062872 0.068182 0.096102 0.007109 0.012538 -0.01329 C4-66 C 0.062872 0.068182 0.096102 0.007109 0.012538 -0.01329 C4-67 C 0.062872 0.068182 0.096102 0.007109 0.012538 -0.01329 C4-68 C 0.062872 0.068182 0.096102 0.007109 0.012538 -0.01329 C4-69 C 0.062872 0.068182 0.096102 0.007109 0.012538 -0.01329 C4-70 C 0.062872 0.068182 0.096102 0.007109 0.012538 -0.01329 C4-71 C 0.062872 0.068182 0.096102 0.007109 0.012538 -0.01329 C4-72 C 0.062872 0.068182 0.096102 0.007109 0.012538 -0.01329 C4-73 C 0.062872 0.068182 0.096102 0.007109 0.012538 -0.01329 C4-74 C 0.062872 0.068182 0.096102 0.007109 0.012538 -0.01329 C4-75 C 0.062872 0.068182 0.096102 0.007109 0.012538 -0.01329 C4-76 C 0.062872 0.068182 0.096102 0.007109 0.012538 -0.01329 C4-77 C 0.062872 0.068182 0.096102 0.007109 0.012538 -0.01329 C4-78 C 0.062872 0.068182 0.096102 0.007109 0.012538 -0.01329 C4-79 C 0.062872 0.068182 0.096102 0.007109 0.012538 -0.01329 C4-80 C 0.062872 0.068182 0.096102 0.007109 0.012538 -0.01329 C5-1 C 0.056501 0.068182 0.063026 0.00159 0.013358 0.002234 C5-2 C 0.056501 0.068182 0.063026 0.00159 0.013358 0.002234 C5-3 C 0.056501 0.068182 0.063026 0.00159 0.013358 0.002234 C5-4 C 0.056501 0.068182 0.063026 0.00159 0.013358 0.002234 C5-5 C 0.056501 0.068182 0.063026 0.00159 0.013358 0.002234 C5-6 C 0.056501 0.068182 0.063026 0.00159 0.013358 0.002234 C5-7 C 0.056501 0.068182 0.063026 0.00159 0.013358 0.002234 C5-8 C 0.056501 0.068182 0.063026 0.00159 0.013358 0.002234 C5-9 C 0.056501 0.068182 0.063026 0.00159 0.013358 0.002234 C5-10 C 0.056501 0.068182 0.063026 0.00159 0.013358 0.002234 C5-11 C 0.056501 0.068182 0.063026 0.00159 0.013358 0.002234 C5-12 C 0.056501 0.068182 0.063026 0.00159 0.013358 0.002234 C5-13 C 0.056501 0.068182 0.063026 0.00159 0.013358 0.002234 C5-14 C 0.056501 0.068182 0.063026 0.00159 0.013358 0.002234 C5-15 C 0.056501 0.068182 0.063026 0.00159 0.013358 0.002234 C5-16 C 0.056501 0.068182 0.063026 0.00159 0.013358 0.002234 C5-17 C 0.056501 0.068182 0.063026 0.00159 0.013358 0.002234 C5-18 C 0.056501 0.068182 0.063026 0.00159 0.013358 0.002234 C5-19 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0.239959 0.046441 0.195063 0.132509 O2-34 O 0.284303 0.214477 0.239959 0.046441 0.195063 0.132509 O2-35 O 0.284303 0.214477 0.239959 0.046441 0.195063 0.132509 O2-36 O 0.284303 0.214477 0.239959 0.046441 0.195063 0.132509 O2-37 O 0.284303 0.214477 0.239959 0.046441 0.195063 0.132509 O2-38 O 0.284303 0.214477 0.239959 0.046441 0.195063 0.132509 O2-39 O 0.284303 0.214477 0.239959 0.046441 0.195063 0.132509 O2-40 O 0.284303 0.214477 0.239959 0.046441 0.195063 0.132509 O3-1 O 0.27712 0.166484 0.113427 0.010382 0.135413 0.014351 O3-2 O 0.27712 0.166484 0.113427 0.010382 0.135413 0.014351 O3-3 O 0.27712 0.166484 0.113427 0.010382 0.135413 0.014351 O3-4 O 0.27712 0.166484 0.113427 0.010382 0.135413 0.014351 O3-5 O 0.27712 0.166484 0.113427 0.010382 0.135413 0.014351 O3-6 O 0.27712 0.166484 0.113427 0.010382 0.135413 0.014351 O3-7 O 0.27712 0.166484 0.113427 0.010382 0.135413 0.014351 O3-8 O 0.27712 0.166484 0.113427 0.010382 0.135413 0.014351 O3-9 O 0.27712 0.166484 0.113427 0.010382 0.135413 0.014351 O3-10 O 0.27712 0.166484 0.113427 -0.010382 0.135413 -0.014351 O3-11 O 0.27712 0.166484 0.113427 -0.010382 0.135413 -0.014351 O3-12 O 0.27712 0.166484 0.113427 -0.010382 0.135413 -0.014351 O3-13 O 0.27712 0.166484 0.113427 -0.010382 0.135413 -0.014351 O3-14 O 0.27712 0.166484 0.113427 -0.010382 0.135413 -0.014351 O3-15 O 0.27712 0.166484 0.113427 -0.010382 0.135413 -0.014351 O3-16 O 0.27712 0.166484 0.113427 -0.010382 0.135413 -0.014351 O3-17 O 0.27712 0.166484 0.113427 -0.010382 0.135413 -0.014351 O3-18 O 0.27712 0.166484 0.113427 -0.010382 0.135413 -0.014351 O3-19 O 0.27712 0.166484 0.113427 -0.010382 0.135413 -0.014351 O3-20 O 0.27712 0.166484 0.113427 -0.010382 0.135413 -0.014351 O3-21 O 0.27712 0.166484 0.113427 0.010382 0.135413 0.014351 O3-22 O 0.27712 0.166484 0.113427 0.010382 0.135413 0.014351 O3-23 O 0.27712 0.166484 0.113427 0.010382 0.135413 0.014351 O3-24 O 0.27712 0.166484 0.113427 0.010382 0.135413 0.014351 O3-25 O 0.27712 0.166484 0.113427 0.010382 0.135413 0.014351 O3-26 O 0.27712 0.166484 0.113427 0.010382 0.135413 0.014351 O3-27 O 0.27712 0.166484 0.113427 0.010382 0.135413 0.014351 O3-28 O 0.27712 0.166484 0.113427 0.010382 0.135413 0.014351 O3-29 O 0.27712 0.166484 0.113427 0.010382 0.135413 0.014351 O3-30 O 0.27712 0.166484 0.113427 0.010382 0.135413 0.014351 O3-31 O 0.27712 0.166484 0.113427 0.010382 0.135413 0.014351 O3-32 O 0.27712 0.166484 0.113427 -0.010382 0.135413 -0.014351 O3-33 O 0.27712 0.166484 0.113427 -0.010382 0.135413 -0.014351 O3-34 O 0.27712 0.166484 0.113427 -0.010382 0.135413 -0.014351 O3-35 O 0.27712 0.166484 0.113427 -0.010382 0.135413 -0.014351 O3-36 O 0.27712 0.166484 0.113427 -0.010382 0.135413 -0.014351 O3-37 O 0.27712 0.166484 0.113427 -0.010382 0.135413 -0.014351 O3-38 O 0.27712 0.166484 0.113427 -0.010382 0.135413 -0.014351 O3-39 O 0.27712 0.166484 0.113427 -0.010382 0.135413 -0.014351 O3-40 O 0.27712 0.166484 0.113427 -0.010382 0.135413 -0.014351 O4-1 O 0.076399 0.187005 0.173938 -0.012674 0.025699 0.056566 O4-2 O 0.076399 0.187005 0.173938 -0.012674 0.025699 0.056566 O4-3 O 0.076399 0.187005 0.173938 -0.012674 0.025699 0.056566 O4-4 O 0.076399 0.187005 0.173938 -0.012674 0.025699 0.056566 O4-5 O 0.076399 0.187005 0.173938 -0.012674 0.025699 0.056566 O4-6 O 0.076399 0.187005 0.173938 -0.012674 0.025699 0.056566 O4-7 O 0.076399 0.187005 0.173938 -0.012674 0.025699 0.056566 O4-8 O 0.076399 0.187005 0.173938 -0.012674 0.025699 0.056566 O4-9 O 0.076399 0.187005 0.173938 -0.012674 0.025699 0.056566 O4-10 O 0.076399 0.187005 0.173938 -0.012674 0.025699 0.056566 O4-11 O 0.076399 0.187005 0.173938 0.012674 0.025699 -0.056566 O4-12 O 0.076399 0.187005 0.173938 0.012674 0.025699 -0.056566 O4-13 O 0.076399 0.187005 0.173938 0.012674 0.025699 -0.056566 O4-14 O 0.076399 0.187005 0.173938 0.012674 0.025699 -0.056566 O4-15 O 0.076399 0.187005 0.173938 0.012674 0.025699 -0.056566 O4-16 O 0.076399 0.187005 0.173938 0.012674 0.025699 -0.056566 O4-17 O 0.076399 0.187005 0.173938 0.012674 0.025699 -0.056566 O4-18 O 0.076399 0.187005 0.173938 0.012674 0.025699 -0.056566 O4-19 O 0.076399 0.187005 0.173938 0.012674 0.025699 -0.056566 O4-20 O 0.076399 0.187005 0.173938 0.012674 0.025699 -0.056566 O4-21 O 0.076399 0.187005 0.173938 -0.012674 0.025699 0.056566 O4-22 O 0.076399 0.187005 0.173938 -0.012674 0.025699 0.056566 O4-23 O 0.076399 0.187005 0.173938 -0.012674 0.025699 0.056566 O4-24 O 0.076399 0.187005 0.173938 -0.012674 0.025699 0.056566 O4-25 O 0.076399 0.187005 0.173938 -0.012674 0.025699 0.056566 O4-26 O 0.076399 0.187005 0.173938 -0.012674 0.025699 0.056566 O4-27 O 0.076399 0.187005 0.173938 -0.012674 0.025699 0.056566 O4-28 O 0.076399 0.187005 0.173938 -0.012674 0.025699 0.056566 O4-29 O 0.076399 0.187005 0.173938 -0.012674 0.025699 0.056566 O4-30 O 0.076399 0.187005 0.173938 0.012674 0.025699 -0.056566 O4-31 O 0.076399 0.187005 0.173938 0.012674 0.025699 -0.056566 O4-32 O 0.076399 0.187005 0.173938 0.012674 0.025699 -0.056566 O4-33 O 0.076399 0.187005 0.173938 0.012674 0.025699 -0.056566 O4-34 O 0.076399 0.187005 0.173938 0.012674 0.025699 -0.056566 O4-35 O 0.076399 0.187005 0.173938 0.012674 0.025699 -0.056566 O4-36 O 0.076399 0.187005 0.173938 0.012674 0.025699 -0.056566 O4-37 O 0.076399 0.187005 0.173938 0.012674 0.025699 -0.056566 O4-38 O 0.076399 0.187005 0.173938 0.012674 0.025699 -0.056566 O4-39 O 0.076399 0.187005 0.173938 0.012674 0.025699 -0.056566 O4-40 O 0.076399 0.187005 0.173938 0.012674 0.025699 -0.056566 #============================================================================== data_IPy2ClO4-250K-modulated #============================================================================== _audit_creation_method 'Jana2006 Version : 19/05/2014' _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_sum 'C10 H10 Cl1 I1 N2 O4' _chemical_formula_moiety 'C10 H10 I N2, Cl O4' _chemical_formula_weight 384.6 _chemical_melting_point ? _chemical_compound_source ? _chemical_absolute_configuration ? _space_group_crystal_system monoclinic _space_group_ssg_name 'C2/c(0\b0)s0' loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,x2,-x3+1/2,x4+1/2 3 -x1,-x2,-x3,-x4 4 x1,-x2,x3+1/2,-x4+1/2 5 x1+1/2,x2+1/2,x3,x4 6 -x1+1/2,x2+1/2,-x3+1/2,x4+1/2 7 -x1+1/2,-x2+1/2,-x3,-x4 8 x1+1/2,-x2+1/2,x3+1/2,-x4+1/2 _cell_length_a 12.4327(8) _cell_length_b 8.0829(5) _cell_length_c 14.8445(12) _cell_angle_alpha 90.000(6) _cell_angle_beta 113.272(7) _cell_angle_gamma 90.000(5) _cell_volume 1370.39(18) _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.000000 0.557500 0.000000 _cell_formula_units_Z 4 _cell_measurement_reflns_used 3813 _cell_measurement_theta_min 2.04 _cell_measurement_theta_max 26.57 _cell_measurement_temperature 250 _exptl_crystal_type_of_structure mod _exptl_crystal_density_diffrn 1.8633 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 744 _exptl_absorpt_coefficient_mu 2.31 _exptl_crystal_description 'plate' _exptl_crystal_colour 'clear_pale_colourless' _exptl_crystal_size_min 0.005 _exptl_crystal_size_mid 0.005 _exptl_crystal_size_max 0.010 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_process_details ;CrysAlisPro, Agilent Technologies, Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET) (compiled Mar 27 2014,17:12:48) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_absorpt_correction_T_min 0.703 _exptl_absorpt_correction_T_max 1 _exptl_special_details ? _diffrn_ambient_temperature 250 _diffrn_source 'synchrotron' _diffrn_radiation_type x-ray _diffrn_radiation_wavelength 0.6889 _diffrn_radiation_monochromator 'synchrotron' _diffrn_measurement_device 'CrystalLogic Kappa (3 circle)' _diffrn_measurement_device_type 'Rigaku Saturn724+ (2x2 bin mode)' _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean ? _diffrn_measurement_method '\w scans' _diffrn_reflns_number 18166 _diffrn_reflns_theta_min 1.99 _diffrn_reflns_theta_max 25.5 _diffrn_reflns_theta_full 25.5 _diffrn_measured_fraction_theta_max 1 _diffrn_measured_fraction_theta_full 1 _diffrn_reflns_av_R_equivalents 0.0635 _diffrn_reflns_av_unetI/netI 0.0304 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_index_m_1_min -1 _diffrn_reflns_limit_index_m_1_max 1 _diffrn_reflns_reduction_process ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_decay_% ? _diffrn_radiation_probe x-ray _refine_special_details ; Iodine and pyridine are refined with postional modulation, whereas the perchlorate anion is refined with occupational modulation using a crenel function. The tetrahedral shape of the perchlorate was restrain by fixing the distances between Cl-O to 1.41(3) A and their angles to be 109.47 \%. In general there were only used one modulation parameter per atom as we only observe first order satellittes. ; _reflns_number_total 4199 _reflns_number_gt 2536 _reflns_threshold_expression 'I>3\s(I)' _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0767 _refine_ls_wR_factor_gt 0.1195 _refine_ls_R_factor_all 0.1039 _refine_ls_wR_factor_ref 0.1262 _refine_ls_goodness_of_fit_ref 3.41 _refine_ls_goodness_of_fit_gt 4.19 _refine_ls_restrained_S_gt ? _refine_ls_restrained_S_all ? _refine_ls_number_reflns 4199 _refine_ls_number_parameters 150 _refine_ls_number_restraints 15 _refine_ls_number_constraints 0 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w=1/(\s^2^(F)+0.0001F^2^)' _refine_ls_hydrogen_treatment 'constr' _refine_ls_shift/su_max 0.0074 _refine_ls_shift/su_mean 0.0007 _refine_diff_density_max 0.56 _refine_diff_density_min -0.51 _refine_ls_extinction_method 'none' _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_abs_structure_Rogers ? loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0.0031 0.0016 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Cl 0.1435 0.1514 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' I -0.4867 1.7423 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' N 0.0061 0.0032 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' O 0.0106 0.0058 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' _computing_data_collection ;CrysAlisPro, Agilent Technologies, Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET) (compiled Mar 27 2014,17:12:48) ; _computing_cell_refinement ;CrysAlisPro, Agilent Technologies, Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET) (compiled Mar 27 2014,17:12:48) ; _computing_data_reduction ;CrysAlisPro, Agilent Technologies, Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET) (compiled Mar 27 2014,17:12:48) ; _computing_structure_solution 'Superflip (Palatinus et al. 2007)' _computing_structure_refinement 'Jana2006 (Petricek et al. 2006)' _computing_molecular_graphics 'Diamond3 (Brandenburg et al. 2005)' _computing_publication_material 'Jana2006 (Petricek et al. 2006)' loop_ _restr_distance_atom_site_label_1 _restr_distance_site_symmetry_1 _restr_distance_atom_site_label_2 _restr_distance_site_symmetry_2 _restr_distance_target _restr_distance_target_weight_param Cl1 . O1 . 1.41 0.01 Cl1 . O1 2_6555 1.41 0.01 Cl1 . O2 . 1.41 0.01 Cl1 . O2 2_6555 1.41 0.01 Cl1 . O3 . 1.41 0.01 Cl1 . O4 . 1.41 0.01 Cl1 . O4 2_6555 1.41 0.01 loop_ _restr_angle_atom_site_label_1 _restr_angle_site_symmetry_1 _restr_angle_atom_site_label_2 _restr_angle_site_symmetry_2 _restr_angle_atom_site_label_3 _restr_angle_site_symmetry_3 _restr_angle_target _restr_angle_target_weight_param O1 2_6555 Cl1 . O2 . 109.47 0.01 O1 2_6555 Cl1 . O3 . 109.47 0.01 O1 2_6555 Cl1 . O4 . 109.47 0.01 O2 . Cl1 . O3 . 109.47 0.01 O2 . Cl1 . O4 . 109.47 0.01 O3 . Cl1 . O4 . 109.47 0.01 O3 . Cl1 . O4 2_6555 109.47 0.01 O1 . Cl1 . O4 2_6555 109.47 0.01 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_disorder_assembly _atom_site_disorder_group I1 I 0.75 0.25 0 Uani 0.0527(3) 4 1 d . . . N1 N 0.6795(4) 0.0408(6) 0.0608(3) Uani 0.054(2) 8 1 d . . . C1 C 0.6705(5) 0.0591(8) 0.1464(4) Uani 0.067(3) 8 1 d . . . C2 C 0.6268(6) -0.0695(10) 0.1857(5) Uani 0.080(3) 8 1 d . . . C3 C 0.5967(7) -0.2142(10) 0.1357(7) Uani 0.082(4) 8 1 d . . . C4 C 0.6045(8) -0.2322(8) 0.0471(7) Uani 0.082(4) 8 1 d . . . C5 C 0.6482(5) -0.0994(8) 0.0100(4) Uani 0.066(3) 8 1 d . . . Cl1 Cl 0.51123(15) 0.3670(3) 0.22788(12) Uani 0.0726(11) 8 0.5 d . . . O1 O 0.4086(3) 0.2605(7) 0.1996(4) Uani 0.184(8) 8 0.5 d . . . O2 O 0.5106(6) 0.5281(5) 0.2707(4) Uani 0.218(9) 8 0.5 d . . . O3 O 0.5465(6) 0.3843(5) 0.1480(4) Uani 0.167(7) 8 0.5 d . . . O4 O 0.4002(3) 0.2997(7) 0.1945(3) Uani 0.153(6) 8 0.5 d . . . H1c1 H 0.694089 0.161033 0.181675 Uiso 0.0774 8 1 d . . . H1c2 H 0.621017 -0.054846 0.24675 Uiso 0.0878 8 1 d . . . H1c3 H 0.572184 -0.302693 0.162215 Uiso 0.0902 8 1 d . . . H1c4 H 0.581048 -0.33006 0.010133 Uiso 0.1004 8 1 d . . . H1c5 H 0.647402 -0.104989 -0.053186 Uiso 0.0757 8 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 I1 I 0.0456(4) 0.0558(5) 0.0542(4) 0.0012(2) 0.0172(3) 0.00737(20) N1 N 0.042(3) 0.056(3) 0.058(3) 0.002(2) 0.012(2) 0.013(2) C1 C 0.062(4) 0.081(5) 0.061(4) -0.001(3) 0.027(3) 0.008(3) C2 C 0.062(5) 0.105(6) 0.070(4) 0.004(4) 0.024(4) 0.020(4) C3 C 0.057(5) 0.076(5) 0.111(7) 0.004(4) 0.030(5) 0.035(5) C4 C 0.063(6) 0.068(5) 0.096(6) -0.007(3) 0.013(5) 0.013(4) C5 C 0.056(4) 0.068(4) 0.063(4) 0.002(3) 0.013(3) 0.002(3) Cl1 Cl 0.0739(17) 0.0655(15) 0.0710(15) -0.0044(12) 0.0210(13) -0.0018(11) O1 O 0.113(10) 0.270(14) 0.159(11) -0.037(7) 0.042(8) -0.131(9) O2 O 0.284(15) 0.215(12) 0.240(12) -0.046(9) 0.195(12) -0.133(9) O3 O 0.277(13) 0.166(9) 0.113(7) 0.010(8) 0.135(9) 0.014(6) O4 O 0.076(7) 0.187(9) 0.174(11) -0.013(6) 0.026(7) 0.057(7) loop_ _atom_site_Fourier_wave_vector_seq_id _jana_atom_site_Fourier_wave_vector_q1_coeff 1 1 loop_ _atom_site_occ_special_func_atom_site_label _atom_site_occ_special_func_crenel_c _atom_site_occ_special_func_crenel_w Cl1 -0.0598(11) 0.5 O1 -0.552(5) 0.5 O2 0.035(5) 0.5 O3 -0.049(2) 0.5 O4 -0.038(5) 0.5 loop_ _atom_site_displace_Fourier_id _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id I1x1 I1 x 1 I1y1 I1 y 1 I1z1 I1 z 1 N1x1 N1 x 1 N1y1 N1 y 1 N1z1 N1 z 1 C1x1 C1 x 1 C1y1 C1 y 1 C1z1 C1 z 1 C2x1 C2 x 1 C2y1 C2 y 1 C2z1 C2 z 1 C3x1 C3 x 1 C3y1 C3 y 1 C3z1 C3 z 1 C4x1 C4 x 1 C4y1 C4 y 1 C4z1 C4 z 1 C5x1 C5 x 1 C5y1 C5 y 1 C5z1 C5 z 1 H1c1x1 H1c1 x 1 H1c1y1 H1c1 y 1 H1c1z1 H1c1 z 1 H1c2x1 H1c2 x 1 H1c2y1 H1c2 y 1 H1c2z1 H1c2 z 1 H1c3x1 H1c3 x 1 H1c3y1 H1c3 y 1 H1c3z1 H1c3 z 1 H1c4x1 H1c4 x 1 H1c4y1 H1c4 y 1 H1c4z1 H1c4 z 1 H1c5x1 H1c5 x 1 H1c5y1 H1c5 y 1 H1c5z1 H1c5 z 1 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin I1x1 0 -0.00054(5) I1y1 0 0.00573(7) I1z1 0 0.00472(5) N1x1 -0.0007(4) -0.0018(4) N1y1 -0.0053(6) 0.0153(6) N1z1 -0.0030(4) 0.0110(4) C1x1 -0.0061(6) -0.0020(6) C1y1 -0.0114(9) 0.0272(10) C1z1 -0.0048(5) 0.0104(5) C2x1 -0.0098(7) 0.0012(7) C2y1 0.0027(12) 0.0408(13) C2z1 -0.0033(6) 0.0188(7) C3x1 -0.0037(7) -0.0011(8) C3y1 0.0135(11) 0.0316(12) C3z1 0.0087(8) 0.0246(9) C4x1 0.0013(7) -0.0067(8) C4y1 0.0099(10) 0.0172(10) C4z1 0.0137(7) 0.0206(8) C5x1 0.0059(6) -0.0034(6) C5y1 0.0007(9) 0.0099(9) C5z1 0.0034(6) 0.0171(6) H1c1x1 -0.0073 -0.0035 H1c1y1 -0.0231 0.024 H1c1z1 -0.0045 0.0052 H1c2x1 -0.0193 -0.0018 H1c2y1 0.0025 0.061 H1c2z1 -0.0078 0.0189 H1c3x1 -0.0022 0.0047 H1c3y1 0.0291 0.0292 H1c3z1 0.0228 0.0244 H1c4x1 0.0016 -0.012 H1c4y1 0.0109 0.0129 H1c4z1 0.0292 0.0208 H1c5x1 0.0132 -0.0108 H1c5y1 -0.0025 -0.0081 H1c5z1 0.0077 0.0147 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_ssg_symmetry_1 _geom_bond_site_ssg_symmetry_2 _geom_bond_distance_av _geom_bond_distance_min _geom_bond_distance_max _geom_bond_publ_flag I1 N1 . . 2.255(8) 2.243(8) 2.262(8) ? I1 N1 . 7_6555 2.255(8) 2.243(8) 2.262(8) ? N1 C1 . . 1.331(14) 1.316(14) 1.342(14) ? N1 C5 . . 1.335(12) 1.331(12) 1.340(12) ? C1 C2 . . 1.406(17) 1.388(18) 1.420(18) ? C1 H1c1 . . 1.0(9) 1.0(10) 1.0(10) ? C2 C3 . . 1.363(18) 1.315(19) 1.405(19) ? C2 H1c2 . . 0.954(13) 0.919(14) 0.997(14) ? C3 C4 . . 1.37(2) 1.33(3) 1.40(3) ? C3 H1c3 . . 0.929(15) 0.905(16) 0.946(16) ? C4 C5 . . 1.412(18) 1.400(18) 1.429(18) ? C4 H1c4 . . 0.949(11) 0.904(12) 1.006(12) ? C5 H1c5 . . 0.945(11) 0.918(12) 0.967(12) ? Cl1 O1 . . 1.457(5) 1.457(5) 1.457(5) ? Cl1 O1 . 2_6555 1.431(5) 1.431(5) 1.431(5) ? Cl1 O2 . . 1.451(5) 1.451(5) 1.451(5) ? Cl1 O2 . 2_6555 1.332(5) 1.332(5) 1.332(5) ? Cl1 O3 . . 1.425(8) 1.425(8) 1.425(8) ? Cl1 O4 . . 1.381(4) 1.381(4) 1.381(4) ? Cl1 O4 . 2_6555 1.354(4) 1.354(4) 1.354(4) ? O1 O4 . . 0.333(8) 0.333(8) 0.333(8) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_ssg_symmetry_1 _geom_angle_site_ssg_symmetry_2 _geom_angle_site_ssg_symmetry_3 _geom_angle_av _geom_angle_min _geom_angle_max _geom_angle_publ_flag N1 I1 N1 . . 7_6555 178.9(3) 178.3(3) 180.0(5) ? I1 N1 C1 . . . 119.6(6) 118.9(6) 120.3(6) ? I1 N1 C5 . . . 119.0(7) 118.2(7) 119.8(7) ? C1 N1 C5 . . . 121.4(9) 120.0(9) 122.8(9) ? N1 C1 C2 . . . 120.6(9) 119.5(9) 121.7(9) ? N1 C1 H1c1 . . . 119.69 119.17 120.23 ? C2 C1 H1c1 . . . 119.69 119.17 120.25 ? C1 C2 C3 . . . 118.6(13) 117.7(13) 119.5(13) ? C1 C2 H1c2 . . . 119.9(12) 117.3(12) 122.7(12) ? C3 C2 H1c2 . . . 121.5(14) 118.5(14) 124.1(14) ? C2 C3 C4 . . . 120.7(13) 119.6(14) 121.8(13) ? C2 C3 H1c3 . . . 119.8(17) 115.5(15) 124.3(17) ? C4 C3 H1c3 . . . 119.4(13) 114.3(12) 124.1(12) ? C3 C4 C5 . . . 118.7(10) 116.9(10) 120.4(10) ? C3 C4 H1c4 . . . 121.6(14) 116.2(15) 126.5(13) ? C5 C4 H1c4 . . . 119.7(15) 115.8(15) 124.3(16) ? N1 C5 C4 . . . 119.9(11) 118.0(11) 121.7(11) ? N1 C5 H1c5 . . . 119.6(10) 114.4(10) 124.7(11) ? C4 C5 H1c5 . . . 120.1(10) 115.5(10) 124.7(11) ? O1 Cl1 O2 . . . 120.1(4) 120.1(4) 120.1(4) ? O1 Cl1 O2 . . 2_6555 114.9(4) 114.9(4) 114.9(4) ? O1 Cl1 O3 . . . 109.9(3) 109.9(3) 109.9(3) ? O1 Cl1 O4 . . . 13.1(3) 13.1(3) 13.1(3) ? O1 Cl1 O4 . . 2_6555 109.5(3) 109.5(3) 109.5(3) ? O1 Cl1 O2 2_6555 . . 109.5(3) 109.5(3) 109.5(3) ? O1 Cl1 O3 2_6555 . . 109.5(4) 109.5(4) 109.5(4) ? O1 Cl1 O4 2_6555 . . 109.5(3) 109.5(3) 109.5(3) ? O2 Cl1 O3 . . . 109.5(4) 109.5(4) 109.5(4) ? O2 Cl1 O4 . . . 109.5(4) 109.5(4) 109.5(4) ? O2 Cl1 O4 . . 2_6555 97.5(3) 97.5(3) 97.5(3) ? O2 Cl1 O3 2_6555 . . 92.8(4) 92.8(4) 92.8(4) ? O2 Cl1 O4 2_6555 . 2_6555 118.8(4) 118.8(4) 118.8(4) ? O3 Cl1 O4 . . . 109.5(3) 109.5(3) 109.5(3) ? O3 Cl1 O4 . . 2_6555 109.5(4) 109.5(4) 109.5(4) ? Cl1 O1 O4 . . . 70.3(9) 70.3(9) 70.3(9) ? Cl1 O4 O1 . . . 96.6(9) 96.6(9) 96.6(9) ? #============================================================================== data_IPy2BF4-210K-superstructure #============================================================================== # This CIF has been generated with JANA2006 as a 10 fold # approximation along b to the incommensurately modulated # structure. # _chemical_formula_sum 'C10 H10 B1 F4 I1 N2' _space_group_crystal_system triclinic _space_group_name_H-M_alt 'P 1' _space_group_name_Hall 'P 1' _space_group_IT_number 1 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z _cell_length_a 12.3353(13) _cell_length_b 79.5150(8) _cell_length_c 14.7011(16) _cell_angle_alpha 90 _cell_angle_beta 113.236(10) _cell_angle_gamma 90 _cell_volume 13250(2) _cell_formula_units_Z 4 _exptl_crystal_type_of_structure cryst loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0.0033 0.0016 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' B 0.0013 0.0007 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' F 0.0171 0.0103 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' I -0.4742 1.8119 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' N 0.0061 0.0033 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' _refine_special_details ;Some atomic occupancies are higher than 1, probably due to rounding errors. ; loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_disorder_assembly _atom_site_disorder_group I1-1 I 0.749536 0.125331 0.005157 Uani 0.044 1 1 d . . . I1-2 I 0.749571 0.325306 0.004772 Uani 0.044 1 1 d . . . I1-3 I 0.749855 0.525104 0.001616 Uani 0.044 1 1 d . . . I1-4 I 0.749958 0.62503 0.000465 Uani 0.044 1 1 d . . . I1-5 I 0.74963 0.825264 0.004115 Uani 0.044 1 1 d . . . I1-6 I 0.750375 0.024733 0.995833 Uani 0.044 1 1 d . . . I1-7 I 0.750483 0.224656 0.994631 Uani 0.044 1 1 d . . . I1-8 I 0.750311 0.424778 0.996545 Uani 0.044 1 1 d . . . I1-9 I 0.750223 0.724841 0.997523 Uani 0.044 1 1 d . . . I1-10 I 0.750462 0.924671 0.994867 Uani 0.044 1 1 d . . . I1-11 I 0.249951 0.175035 0.000546 Uani 0.044 1 1 d . . . I1-12 I 0.249862 0.275099 0.001539 Uani 0.044 1 1 d . . . I1-13 I 0.249574 0.475304 0.004733 Uani 0.044 1 1 d . . . I1-14 I 0.249534 0.675332 0.00518 Uani 0.044 1 1 d . . . I1-15 I 0.249764 0.875168 0.00262 Uani 0.044 1 1 d . . . I1-16 I 0.250229 0.074837 0.997451 Uani 0.044 1 1 d . . . I1-17 I 0.250305 0.374782 0.996608 Uani 0.044 1 1 d . . . I1-18 I 0.250482 0.574656 0.994639 Uani 0.044 1 1 d . . . I1-19 I 0.250379 0.774729 0.995782 Uani 0.044 1 1 d . . . I1-20 I 0.250056 0.97496 0.999373 Uani 0.044 1 1 d . . . I1-21 I 0.250375 0.025267 0.495833 Uani 0.044 1 1 d . . . I1-22 I 0.249536 0.124669 0.505157 Uani 0.044 1 1 d . . . I1-23 I 0.250483 0.225344 0.494631 Uani 0.044 1 1 d . . . I1-24 I 0.249571 0.324694 0.504772 Uani 0.044 1 1 d . . . I1-25 I 0.250311 0.425222 0.496545 Uani 0.044 1 1 d . . . I1-26 I 0.249855 0.524896 0.501616 Uani 0.044 1 1 d . . . I1-27 I 0.249958 0.62497 0.500465 Uani 0.044 1 1 d . . . I1-28 I 0.250223 0.725159 0.497523 Uani 0.044 1 1 d . . . I1-29 I 0.24963 0.824736 0.504115 Uani 0.044 1 1 d . . . I1-30 I 0.250462 0.925329 0.494867 Uani 0.044 1 1 d . . . I1-31 I 0.750229 0.075163 0.497451 Uani 0.044 1 1 d . . . I1-32 I 0.749951 0.174965 0.500546 Uani 0.044 1 1 d . . . I1-33 I 0.749862 0.274901 0.501539 Uani 0.044 1 1 d . . . I1-34 I 0.750305 0.375218 0.496608 Uani 0.044 1 1 d . . . I1-35 I 0.749574 0.474696 0.504733 Uani 0.044 1 1 d . . . I1-36 I 0.750482 0.575344 0.494639 Uani 0.044 1 1 d . . . I1-37 I 0.749534 0.674668 0.50518 Uani 0.044 1 1 d . . . I1-38 I 0.750379 0.775271 0.495782 Uani 0.044 1 1 d . . . I1-39 I 0.749764 0.874832 0.50262 Uani 0.044 1 1 d . . . I1-40 I 0.750056 0.97504 0.499373 Uani 0.044 1 1 d . . . N1-1 N 0.677914 0.004165 0.062355 Uani 0.0462 1 1 d . . . N1-2 N 0.675303 0.103906 0.063467 Uani 0.0462 1 1 d . . . N1-3 N 0.678246 0.20316 0.053878 Uani 0.0462 1 1 d . . . N1-4 N 0.675415 0.304798 0.070498 Uani 0.0462 1 1 d . . . N1-5 N 0.677707 0.402515 0.049353 Uani 0.0462 1 1 d . . . N1-6 N 0.6763 0.505099 0.071835 Uani 0.0462 1 1 d . . . N1-7 N 0.67661 0.602604 0.051407 Uani 0.0462 1 1 d . . . N1-8 N 0.677443 0.704634 0.0667 Uani 0.0462 1 1 d . . . N1-9 N 0.675592 0.803375 0.058848 Uani 0.0462 1 1 d . . . N1-10 N 0.678182 0.903673 0.058075 Uani 0.0462 1 1 d . . . N1-11 N 0.177453 0.052461 0.049232 Uani 0.0462 1 1 d . . . N1-12 N 0.176599 0.155049 0.071063 Uani 0.0462 1 1 d . . . N1-13 N 0.17631 0.252751 0.052956 Uani 0.0462 1 1 d . . . N1-14 N 0.177698 0.354412 0.064608 Uani 0.0462 1 1 d . . . N1-15 N 0.175421 0.453638 0.061167 Uani 0.0462 1 1 d . . . N1-16 N 0.178245 0.553409 0.055878 Uani 0.0462 1 1 d . . . N1-17 N 0.1753 0.654607 0.0691 Uani 0.0462 1 1 d . . . N1-18 N 0.177921 0.752621 0.049939 Uani 0.0462 1 1 d . . . N1-19 N 0.176019 0.855096 0.072149 Uani 0.0462 1 1 d . . . N1-20 N 0.176915 0.952505 0.050239 Uani 0.0462 1 1 d . . . N1-21 N 0.324422 0.003394 0.440981 Uani 0.0462 1 1 d . . . N1-22 N 0.321811 0.103653 0.442093 Uani 0.0462 1 1 d . . . N1-23 N 0.324754 0.204399 0.432504 Uani 0.0462 1 1 d . . . N1-24 N 0.321923 0.302761 0.449124 Uani 0.0462 1 1 d . . . N1-25 N 0.324215 0.405044 0.427979 Uani 0.0462 1 1 d . . . N1-26 N 0.322808 0.50246 0.450461 Uani 0.0462 1 1 d . . . N1-27 N 0.323118 0.604955 0.430033 Uani 0.0462 1 1 d . . . N1-28 N 0.323951 0.702925 0.445326 Uani 0.0462 1 1 d . . . N1-29 N 0.3221 0.804184 0.437474 Uani 0.0462 1 1 d . . . N1-30 N 0.32469 0.903886 0.436701 Uani 0.0462 1 1 d . . . N1-31 N 0.823961 0.055098 0.427858 Uani 0.0462 1 1 d . . . N1-32 N 0.823107 0.152511 0.449688 Uani 0.0462 1 1 d . . . N1-33 N 0.822818 0.254808 0.431582 Uani 0.0462 1 1 d . . . N1-34 N 0.824206 0.353147 0.443234 Uani 0.0462 1 1 d . . . N1-35 N 0.821929 0.453921 0.439793 Uani 0.0462 1 1 d . . . N1-36 N 0.824753 0.55415 0.434504 Uani 0.0462 1 1 d . . . N1-37 N 0.821808 0.652952 0.447726 Uani 0.0462 1 1 d . . . N1-38 N 0.824429 0.754939 0.428565 Uani 0.0462 1 1 d . . . N1-39 N 0.822527 0.852464 0.450775 Uani 0.0462 1 1 d . . . N1-40 N 0.823423 0.955054 0.428865 Uani 0.0462 1 1 d . . . N1-41 N 0.323971 0.097059 0.945178 Uani 0.0462 1 1 d . . . N1-42 N 0.323096 0.195054 0.930136 Uani 0.0462 1 1 d . . . N1-43 N 0.32283 0.297538 0.950419 Uani 0.0462 1 1 d . . . N1-44 N 0.324197 0.39495 0.927954 Uani 0.0462 1 1 d . . . N1-45 N 0.321934 0.497252 0.949213 Uani 0.0462 1 1 d . . . N1-46 N 0.324751 0.595583 0.932365 Uani 0.0462 1 1 d . . . N1-47 N 0.321805 0.696367 0.94226 Uani 0.0462 1 1 d . . . N1-48 N 0.324436 0.796586 0.94081 Uani 0.0462 1 1 d . . . N1-49 N 0.322517 0.895397 0.933597 Uani 0.0462 1 1 d . . . N1-50 N 0.323435 0.997377 0.948386 Uani 0.0462 1 1 d . . . N1-51 N 0.824415 0.045052 0.928506 Uani 0.0462 1 1 d . . . N1-52 N 0.821815 0.147063 0.947843 Uani 0.0462 1 1 d . . . N1-53 N 0.824755 0.24583 0.934347 Uani 0.0462 1 1 d . . . N1-54 N 0.821918 0.346099 0.939966 Uani 0.0462 1 1 d . . . N1-55 N 0.824224 0.446836 0.943071 Uani 0.0462 1 1 d . . . N1-56 N 0.822797 0.545205 0.93171 Uani 0.0462 1 1 d . . . N1-57 N 0.82313 0.647484 0.949614 Uani 0.0462 1 1 d . . . N1-58 N 0.823941 0.7449 0.927868 Uani 0.0462 1 1 d . . . N1-59 N 0.822108 0.847398 0.950177 Uani 0.0462 1 1 d . . . N1-60 N 0.824686 0.945362 0.930669 Uani 0.0462 1 1 d . . . N1-61 N 0.677463 0.095381 0.566552 Uani 0.0462 1 1 d . . . N1-62 N 0.676588 0.197387 0.55151 Uani 0.0462 1 1 d . . . N1-63 N 0.676322 0.294903 0.571793 Uani 0.0462 1 1 d . . . N1-64 N 0.677689 0.397491 0.549328 Uani 0.0462 1 1 d . . . N1-65 N 0.675426 0.495189 0.570587 Uani 0.0462 1 1 d . . . N1-66 N 0.678243 0.596857 0.553739 Uani 0.0462 1 1 d . . . N1-67 N 0.675297 0.696074 0.563634 Uani 0.0462 1 1 d . . . N1-68 N 0.677928 0.795854 0.562184 Uani 0.0462 1 1 d . . . N1-69 N 0.676009 0.897044 0.554971 Uani 0.0462 1 1 d . . . N1-70 N 0.676927 0.995064 0.56976 Uani 0.0462 1 1 d . . . N1-71 N 0.177907 0.047389 0.54988 Uani 0.0462 1 1 d . . . N1-72 N 0.175307 0.145378 0.569217 Uani 0.0462 1 1 d . . . N1-73 N 0.178247 0.24661 0.555721 Uani 0.0462 1 1 d . . . N1-74 N 0.17541 0.346342 0.56134 Uani 0.0462 1 1 d . . . N1-75 N 0.177716 0.445605 0.564445 Uani 0.0462 1 1 d . . . N1-76 N 0.176289 0.547236 0.553084 Uani 0.0462 1 1 d . . . N1-77 N 0.176622 0.644957 0.570988 Uani 0.0462 1 1 d . . . N1-78 N 0.177433 0.74754 0.549242 Uani 0.0462 1 1 d . . . N1-79 N 0.1756 0.845043 0.571551 Uani 0.0462 1 1 d . . . N1-80 N 0.178178 0.947079 0.552043 Uani 0.0462 1 1 d . . . C1-1 C 0.67483 0.006319 0.15142 Uani 0.0589 1 1 d . . . C1-2 C 0.659921 0.105744 0.147632 Uani 0.0589 1 1 d . . . C1-3 C 0.673812 0.204224 0.142562 Uani 0.0589 1 1 d . . . C1-4 C 0.663034 0.30761 0.155726 Uani 0.0589 1 1 d . . . C1-5 C 0.669074 0.402869 0.136453 Uani 0.0589 1 1 d . . . C1-6 C 0.668683 0.50825 0.158928 Uani 0.0589 1 1 d . . . C1-7 C 0.663365 0.60304 0.13664 Uani 0.0589 1 1 d . . . C1-8 C 0.673589 0.707294 0.15538 Uani 0.0589 1 1 d . . . C1-9 C 0.660001 0.804639 0.143014 Uani 0.0589 1 1 d . . . C1-10 C 0.674905 0.905295 0.147141 Uani 0.0589 1 1 d . . . C1-11 C 0.167545 0.052753 0.135829 Uani 0.0589 1 1 d . . . C1-12 C 0.170167 0.158149 0.15864 Uani 0.0589 1 1 d . . . C1-13 C 0.16215 0.253344 0.137798 Uani 0.0589 1 1 d . . . C1-14 C 0.174352 0.356834 0.153528 Uani 0.0589 1 1 d . . . C1-15 C 0.159805 0.455185 0.145282 Uani 0.0589 1 1 d . . . C1-16 C 0.174504 0.554744 0.1448 Uani 0.0589 1 1 d . . . C1-17 C 0.16187 0.657208 0.153937 Uani 0.0589 1 1 d . . . C1-18 C 0.170534 0.753092 0.137523 Uani 0.0589 1 1 d . . . C1-19 C 0.167147 0.858239 0.158739 Uani 0.0589 1 1 d . . . C1-20 C 0.164746 0.952837 0.135921 Uani 0.0589 1 1 d . . . C1-21 C 0.340024 0.004678 0.356822 Uani 0.0589 1 1 d . . . C1-22 C 0.325115 0.105253 0.353034 Uani 0.0589 1 1 d . . . C1-23 C 0.339006 0.206773 0.347964 Uani 0.0589 1 1 d . . . C1-24 C 0.328228 0.303387 0.361128 Uani 0.0589 1 1 d . . . C1-25 C 0.334268 0.408129 0.341855 Uani 0.0589 1 1 d . . . C1-26 C 0.333877 0.502747 0.36433 Uani 0.0589 1 1 d . . . C1-27 C 0.328559 0.607957 0.342042 Uani 0.0589 1 1 d . . . C1-28 C 0.338783 0.703704 0.360782 Uani 0.0589 1 1 d . . . C1-29 C 0.325195 0.806359 0.348416 Uani 0.0589 1 1 d . . . C1-30 C 0.340099 0.905703 0.352543 Uani 0.0589 1 1 d . . . C1-31 C 0.832739 0.058244 0.341231 Uani 0.0589 1 1 d . . . C1-32 C 0.835361 0.152849 0.364042 Uani 0.0589 1 1 d . . . C1-33 C 0.827344 0.257654 0.3432 Uani 0.0589 1 1 d . . . C1-34 C 0.839546 0.354164 0.35893 Uani 0.0589 1 1 d . . . C1-35 C 0.824999 0.455813 0.350684 Uani 0.0589 1 1 d . . . C1-36 C 0.839698 0.556253 0.350202 Uani 0.0589 1 1 d . . . C1-37 C 0.827064 0.653789 0.359339 Uani 0.0589 1 1 d . . . C1-38 C 0.835728 0.757905 0.342925 Uani 0.0589 1 1 d . . . C1-39 C 0.832341 0.852758 0.364141 Uani 0.0589 1 1 d . . . C1-40 C 0.82994 0.95816 0.341323 Uani 0.0589 1 1 d . . . C1-41 C 0.338849 0.096264 0.860655 Uani 0.0589 1 1 d . . . C1-42 C 0.328463 0.192062 0.842114 Uani 0.0589 1 1 d . . . C1-43 C 0.33399 0.297249 0.864325 Uani 0.0589 1 1 d . . . C1-44 C 0.334156 0.391859 0.841793 Uani 0.0589 1 1 d . . . C1-45 C 0.328322 0.496639 0.861248 Uani 0.0589 1 1 d . . . C1-46 C 0.338944 0.59319 0.847804 Uani 0.0589 1 1 d . . . C1-47 C 0.325136 0.694788 0.853209 Uani 0.0589 1 1 d . . . C1-48 C 0.340048 0.795282 0.856658 Uani 0.0589 1 1 d . . . C1-49 C 0.32628 0.892771 0.844876 Uani 0.0589 1 1 d . . . C1-50 C 0.336827 0.996921 0.863214 Uani 0.0589 1 1 d . . . C1-51 C 0.835623 0.042075 0.842831 Uani 0.0589 1 1 d . . . C1-52 C 0.827143 0.146243 0.859482 Uani 0.0589 1 1 d . . . C1-53 C 0.839657 0.243707 0.850031 Uani 0.0589 1 1 d . . . C1-54 C 0.824997 0.344229 0.850857 Uani 0.0589 1 1 d . . . C1-55 C 0.839592 0.4458 0.858781 Uani 0.0589 1 1 d . . . C1-56 C 0.827262 0.542373 0.843302 Uani 0.0589 1 1 d . . . C1-57 C 0.835467 0.647139 0.864002 Uani 0.0589 1 1 d . . . C1-58 C 0.832624 0.741752 0.841203 Uani 0.0589 1 1 d . . . C1-59 C 0.829676 0.846948 0.862662 Uani 0.0589 1 1 d . . . C1-60 C 0.837971 0.942727 0.845778 Uani 0.0589 1 1 d . . . C1-61 C 0.673655 0.092738 0.655253 Uani 0.0589 1 1 d . . . C1-62 C 0.663269 0.196941 0.636712 Uani 0.0589 1 1 d . . . C1-63 C 0.668796 0.291753 0.658923 Uani 0.0589 1 1 d . . . C1-64 C 0.668962 0.397144 0.636391 Uani 0.0589 1 1 d . . . C1-65 C 0.663128 0.492363 0.655846 Uani 0.0589 1 1 d . . . C1-66 C 0.67375 0.595813 0.642402 Uani 0.0589 1 1 d . . . C1-67 C 0.659942 0.694214 0.647807 Uani 0.0589 1 1 d . . . C1-68 C 0.674854 0.793721 0.651256 Uani 0.0589 1 1 d . . . C1-69 C 0.661086 0.896232 0.639474 Uani 0.0589 1 1 d . . . C1-70 C 0.671633 0.992082 0.657812 Uani 0.0589 1 1 d . . . C1-71 C 0.170429 0.046928 0.637429 Uani 0.0589 1 1 d . . . C1-72 C 0.161949 0.142759 0.65408 Uani 0.0589 1 1 d . . . C1-73 C 0.174463 0.245296 0.644629 Uani 0.0589 1 1 d . . . C1-74 C 0.159803 0.344774 0.645455 Uani 0.0589 1 1 d . . . C1-75 C 0.174398 0.443203 0.653379 Uani 0.0589 1 1 d . . . C1-76 C 0.162068 0.54663 0.6379 Uani 0.0589 1 1 d . . . C1-77 C 0.170273 0.641863 0.658599 Uani 0.0589 1 1 d . . . C1-78 C 0.16743 0.747251 0.635801 Uani 0.0589 1 1 d . . . C1-79 C 0.164482 0.842055 0.65726 Uani 0.0589 1 1 d . . . C1-80 C 0.172777 0.946275 0.640376 Uani 0.0589 1 1 d . . . C2-1 C 0.617118 0.092876 0.186909 Uani 0.0668 1 1 d . . . C2-2 C 0.633715 0.190556 0.180425 Uani 0.0668 1 1 d . . . C2-3 C 0.621478 0.295484 0.199911 Uani 0.0668 1 1 d . . . C2-4 C 0.62751 0.388691 0.170361 Uani 0.0668 1 1 d . . . C2-5 C 0.628593 0.496325 0.205519 Uani 0.0668 1 1 d . . . C2-6 C 0.620558 0.589001 0.170055 Uani 0.0668 1 1 d . . . C2-7 C 0.634332 0.69491 0.200477 Uani 0.0668 1 1 d . . . C2-8 C 0.616896 0.791307 0.179685 Uani 0.0668 1 1 d . . . C2-9 C 0.635365 0.892061 0.187712 Uani 0.0668 1 1 d . . . C2-10 C 0.618648 0.99427 0.193661 Uani 0.0668 1 1 d . . . C2-11 C 0.125601 0.038545 0.169223 Uani 0.0668 1 1 d . . . C2-12 C 0.130383 0.146163 0.205224 Uani 0.0668 1 1 d . . . C2-13 C 0.119156 0.239446 0.17174 Uani 0.0668 1 1 d . . . C2-14 C 0.135135 0.344249 0.197657 Uani 0.0668 1 1 d . . . C2-15 C 0.116814 0.442084 0.183215 Uani 0.0668 1 1 d . . . C2-16 C 0.134714 0.541285 0.184004 Uani 0.0668 1 1 d . . . C2-17 C 0.119934 0.644928 0.196987 Uani 0.0668 1 1 d . . . C2-18 C 0.129365 0.73899 0.17219 Uani 0.0668 1 1 d . . . C2-19 C 0.126705 0.846327 0.205062 Uani 0.0668 1 1 d . . . C2-20 C 0.122193 0.938697 0.169073 Uani 0.0668 1 1 d . . . C2-21 C 0.36467 0.092002 0.312565 Uani 0.0668 1 1 d . . . C2-22 C 0.381267 0.194322 0.306081 Uani 0.0668 1 1 d . . . C2-23 C 0.36903 0.289394 0.325567 Uani 0.0668 1 1 d . . . C2-24 C 0.375062 0.396187 0.296017 Uani 0.0668 1 1 d . . . C2-25 C 0.376145 0.488553 0.331175 Uani 0.0668 1 1 d . . . C2-26 C 0.36811 0.595877 0.295711 Uani 0.0668 1 1 d . . . C2-27 C 0.381884 0.689968 0.326133 Uani 0.0668 1 1 d . . . C2-28 C 0.364448 0.793571 0.305341 Uani 0.0668 1 1 d . . . C2-29 C 0.382918 0.892817 0.313368 Uani 0.0668 1 1 d . . . C2-30 C 0.3662 0.990608 0.319317 Uani 0.0668 1 1 d . . . C2-31 C 0.873153 0.046333 0.294879 Uani 0.0668 1 1 d . . . C2-32 C 0.877935 0.138715 0.33088 Uani 0.0668 1 1 d . . . C2-33 C 0.866708 0.245432 0.297396 Uani 0.0668 1 1 d . . . C2-34 C 0.882687 0.340629 0.323313 Uani 0.0668 1 1 d . . . C2-35 C 0.864366 0.442794 0.308872 Uani 0.0668 1 1 d . . . C2-36 C 0.882266 0.543593 0.30966 Uani 0.0668 1 1 d . . . C2-37 C 0.867486 0.63995 0.322643 Uani 0.0668 1 1 d . . . C2-38 C 0.876917 0.745888 0.297846 Uani 0.0668 1 1 d . . . C2-39 C 0.874257 0.838551 0.330718 Uani 0.0668 1 1 d . . . C2-40 C 0.869745 0.946181 0.294729 Uani 0.0668 1 1 d . . . C2-41 C 0.364428 0.006486 0.805594 Uani 0.0668 1 1 d . . . C2-42 C 0.381956 0.109986 0.825941 Uani 0.0668 1 1 d . . . C2-43 C 0.367997 0.204152 0.795813 Uani 0.0668 1 1 d . . . C2-44 C 0.376282 0.31144 0.831179 Uani 0.0668 1 1 d . . . C2-45 C 0.374921 0.403797 0.795908 Uani 0.0668 1 1 d . . . C2-46 C 0.369153 0.510643 0.825765 Uani 0.0668 1 1 d . . . C2-47 C 0.38118 0.605627 0.805825 Uani 0.0668 1 1 d . . . C2-48 C 0.364708 0.708056 0.812841 Uani 0.0668 1 1 d . . . C2-49 C 0.383141 0.80858 0.819807 Uani 0.0668 1 1 d . . . C2-50 C 0.365526 0.905182 0.79991 Uani 0.0668 1 1 d . . . C2-51 C 0.876783 0.054085 0.797688 Uani 0.0668 1 1 d . . . C2-52 C 0.867592 0.160095 0.822876 Uani 0.0668 1 1 d . . . C2-53 C 0.882204 0.256351 0.809388 Uani 0.0668 1 1 d . . . C2-54 C 0.864375 0.357265 0.809142 Uani 0.0668 1 1 d . . . C2-55 C 0.882732 0.459319 0.823084 Uani 0.0668 1 1 d . . . C2-56 C 0.866615 0.554606 0.797548 Uani 0.0668 1 1 d . . . C2-57 C 0.878062 0.661267 0.830828 Uani 0.0668 1 1 d . . . C2-58 C 0.873011 0.753663 0.794823 Uani 0.0668 1 1 d . . . C2-59 C 0.870904 0.861064 0.828123 Uani 0.0668 1 1 d . . . C2-60 C 0.879852 0.954982 0.80255 Uani 0.0668 1 1 d . . . C2-61 C 0.616876 0.008636 0.679938 Uani 0.0668 1 1 d . . . C2-62 C 0.634404 0.105136 0.700285 Uani 0.0668 1 1 d . . . C2-63 C 0.620445 0.21097 0.670157 Uani 0.0668 1 1 d . . . C2-64 C 0.62873 0.303682 0.705523 Uani 0.0668 1 1 d . . . C2-65 C 0.627369 0.411325 0.670252 Uani 0.0668 1 1 d . . . C2-66 C 0.621601 0.504479 0.700109 Uani 0.0668 1 1 d . . . C2-67 C 0.633628 0.609495 0.680169 Uani 0.0668 1 1 d . . . C2-68 C 0.617156 0.707066 0.687185 Uani 0.0668 1 1 d . . . C2-69 C 0.635589 0.806542 0.694151 Uani 0.0668 1 1 d . . . C2-70 C 0.617974 0.90994 0.674254 Uani 0.0668 1 1 d . . . C2-71 C 0.129231 0.061037 0.672032 Uani 0.0668 1 1 d . . . C2-72 C 0.12004 0.155027 0.69722 Uani 0.0668 1 1 d . . . C2-73 C 0.134652 0.258771 0.683731 Uani 0.0668 1 1 d . . . C2-74 C 0.116823 0.357857 0.683486 Uani 0.0668 1 1 d . . . C2-75 C 0.13518 0.455803 0.697428 Uani 0.0668 1 1 d . . . C2-76 C 0.119063 0.560516 0.671892 Uani 0.0668 1 1 d . . . C2-77 C 0.13051 0.653855 0.705172 Uani 0.0668 1 1 d . . . C2-78 C 0.125459 0.761459 0.669167 Uani 0.0668 1 1 d . . . C2-79 C 0.123352 0.854058 0.702467 Uani 0.0668 1 1 d . . . C2-80 C 0.1323 0.96014 0.676894 Uani 0.0668 1 1 d . . . C3-1 C 0.589368 0.078037 0.134099 Uani 0.0684 1 1 d . . . C3-2 C 0.598363 0.176202 0.126392 Uani 0.0684 1 1 d . . . C3-3 C 0.590307 0.280301 0.152888 Uani 0.0684 1 1 d . . . C3-4 C 0.596209 0.374556 0.111599 Uani 0.0684 1 1 d . . . C3-5 C 0.59335 0.481081 0.161456 Uani 0.0684 1 1 d . . . C3-6 C 0.592735 0.57476 0.11055 Uani 0.0684 1 1 d . . . C3-7 C 0.596732 0.679923 0.154828 Uani 0.0684 1 1 d . . . C3-8 C 0.589956 0.776696 0.123855 Uani 0.0684 1 1 d . . . C3-9 C 0.598489 0.877501 0.136852 Uani 0.0684 1 1 d . . . C3-10 C 0.589485 0.97924 0.143791 Uani 0.0684 1 1 d . . . C3-11 C 0.095357 0.024415 0.109818 Uani 0.0684 1 1 d . . . C3-12 C 0.094281 0.130958 0.161196 Uani 0.0684 1 1 d . . . C3-13 C 0.091865 0.225128 0.112811 Uani 0.0684 1 1 d . . . C3-14 C 0.09741 0.329367 0.150906 Uani 0.0684 1 1 d . . . C3-15 C 0.089572 0.427358 0.128845 Uani 0.0684 1 1 d . . . C3-16 C 0.09852 0.526833 0.131545 Uani 0.0684 1 1 d . . . C3-17 C 0.089811 0.629813 0.148613 Uani 0.0684 1 1 d . . . C3-18 C 0.096968 0.724828 0.114351 Uani 0.0684 1 1 d . . . C3-19 C 0.092443 0.831066 0.160641 Uani 0.0684 1 1 d . . . C3-20 C 0.093654 0.924515 0.109304 Uani 0.0684 1 1 d . . . C3-21 C 0.401502 0.077451 0.363543 Uani 0.0684 1 1 d . . . C3-22 C 0.410497 0.179285 0.355836 Uani 0.0684 1 1 d . . . C3-23 C 0.402441 0.275187 0.382332 Uani 0.0684 1 1 d . . . C3-24 C 0.408343 0.380931 0.341043 Uani 0.0684 1 1 d . . . C3-25 C 0.405484 0.474407 0.3909 Uani 0.0684 1 1 d . . . C3-26 C 0.404869 0.580727 0.339994 Uani 0.0684 1 1 d . . . C3-27 C 0.408866 0.675564 0.384272 Uani 0.0684 1 1 d . . . C3-28 C 0.40209 0.778791 0.353299 Uani 0.0684 1 1 d . . . C3-29 C 0.410623 0.877986 0.366296 Uani 0.0684 1 1 d . . . C3-30 C 0.401619 0.976247 0.373235 Uani 0.0684 1 1 d . . . C3-31 C 0.907491 0.031072 0.339262 Uani 0.0684 1 1 d . . . C3-32 C 0.906415 0.124529 0.39064 Uani 0.0684 1 1 d . . . C3-33 C 0.903999 0.23036 0.342255 Uani 0.0684 1 1 d . . . C3-34 C 0.909544 0.326121 0.38035 Uani 0.0684 1 1 d . . . C3-35 C 0.901706 0.428129 0.358289 Uani 0.0684 1 1 d . . . C3-36 C 0.910654 0.528654 0.360989 Uani 0.0684 1 1 d . . . C3-37 C 0.901945 0.625674 0.378057 Uani 0.0684 1 1 d . . . C3-38 C 0.909102 0.730659 0.343795 Uani 0.0684 1 1 d . . . C3-39 C 0.904577 0.824421 0.390085 Uani 0.0684 1 1 d . . . C3-40 C 0.905788 0.930972 0.338748 Uani 0.0684 1 1 d . . . C3-41 C 0.402055 0.021257 0.853656 Uani 0.0684 1 1 d . . . C3-42 C 0.408921 0.124398 0.884006 Uani 0.0684 1 1 d . . . C3-43 C 0.404802 0.219296 0.840128 Uani 0.0684 1 1 d . . . C3-44 C 0.405553 0.325589 0.890917 Uani 0.0684 1 1 d . . . C3-45 C 0.408283 0.419054 0.840876 Uani 0.0684 1 1 d . . . C3-46 C 0.402484 0.524846 0.882623 Uani 0.0684 1 1 d . . . C3-47 C 0.410478 0.62067 0.855465 Uani 0.0684 1 1 d . . . C3-48 C 0.401494 0.7226 0.863938 Uani 0.0684 1 1 d . . . C3-49 C 0.410112 0.823208 0.875428 Uani 0.0684 1 1 d . . . C3-50 C 0.403159 0.920154 0.845708 Uani 0.0684 1 1 d . . . C3-51 C 0.909049 0.069316 0.843559 Uani 0.0684 1 1 d . . . C3-52 C 0.901977 0.174365 0.878396 Uani 0.0684 1 1 d . . . C3-53 C 0.910649 0.271297 0.860599 Uani 0.0684 1 1 d . . . C3-54 C 0.901685 0.371921 0.858673 Uani 0.0684 1 1 d . . . C3-55 C 0.909589 0.473835 0.880031 Uani 0.0684 1 1 d . . . C3-56 C 0.903937 0.569672 0.842461 Uani 0.0684 1 1 d . . . C3-57 C 0.906484 0.675456 0.890578 Uani 0.0684 1 1 d . . . C3-58 C 0.907425 0.768923 0.839171 Uani 0.0684 1 1 d . . . C3-59 C 0.903138 0.87522 0.886115 Uani 0.0684 1 1 d . . . C3-60 C 0.910125 0.970109 0.850712 Uani 0.0684 1 1 d . . . C3-61 C 0.589921 0.023256 0.624212 Uani 0.0684 1 1 d . . . C3-62 C 0.596787 0.120115 0.654562 Uani 0.0684 1 1 d . . . C3-63 C 0.592668 0.225216 0.610684 Uani 0.0684 1 1 d . . . C3-64 C 0.593419 0.318924 0.661473 Uani 0.0684 1 1 d . . . C3-65 C 0.596149 0.425459 0.611432 Uani 0.0684 1 1 d . . . C3-66 C 0.59035 0.519667 0.653179 Uani 0.0684 1 1 d . . . C3-67 C 0.598344 0.623842 0.626021 Uani 0.0684 1 1 d . . . C3-68 C 0.58936 0.721913 0.634494 Uani 0.0684 1 1 d . . . C3-69 C 0.597978 0.821305 0.645984 Uani 0.0684 1 1 d . . . C3-70 C 0.591025 0.924359 0.616264 Uani 0.0684 1 1 d . . . C3-71 C 0.096915 0.075197 0.614115 Uani 0.0684 1 1 d . . . C3-72 C 0.089843 0.170148 0.648952 Uani 0.0684 1 1 d . . . C3-73 C 0.098515 0.273216 0.631155 Uani 0.0684 1 1 d . . . C3-74 C 0.089551 0.372591 0.629229 Uani 0.0684 1 1 d . . . C3-75 C 0.097455 0.470678 0.650587 Uani 0.0684 1 1 d . . . C3-76 C 0.091803 0.574841 0.613017 Uani 0.0684 1 1 d . . . C3-77 C 0.09435 0.669056 0.661134 Uani 0.0684 1 1 d . . . C3-78 C 0.095291 0.77559 0.609727 Uani 0.0684 1 1 d . . . C3-79 C 0.091004 0.869292 0.656671 Uani 0.0684 1 1 d . . . C3-80 C 0.097991 0.974404 0.621268 Uani 0.0684 1 1 d . . . C4-1 C 0.647798 0.089256 0.014516 Uani 0.0566 1 1 d . . . C4-2 C 0.641975 0.189194 0.000158 Uani 0.0566 1 1 d . . . C4-3 C 0.644247 0.289972 0.024958 Uani 0.0566 1 1 d . . . C4-4 C 0.640598 0.490364 0.026909 Uani 0.0566 1 1 d . . . C4-5 C 0.638969 0.690203 0.019238 Uani 0.0566 1 1 d . . . C4-6 C 0.64888 0.788893 0.007642 Uani 0.0566 1 1 d . . . C4-7 C 0.640306 0.889583 0.006396 Uani 0.0566 1 1 d . . . C4-8 C 0.646251 0.989616 0.020296 Uani 0.0566 1 1 d . . . C4-9 C 0.645869 0.388595 0.993456 Uani 0.0566 1 1 d . . . C4-10 C 0.648722 0.588471 0.99655 Uani 0.0566 1 1 d . . . C4-11 C 0.139915 0.140377 0.02575 Uani 0.0566 1 1 d . . . C4-12 C 0.139032 0.340075 0.01612 Uani 0.0566 1 1 d . . . C4-13 C 0.148428 0.439067 0.011095 Uani 0.0566 1 1 d . . . C4-14 C 0.141079 0.539388 0.003129 Uani 0.0566 1 1 d . . . C4-15 C 0.145273 0.639802 0.022884 Uani 0.0566 1 1 d . . . C4-16 C 0.141425 0.840311 0.027387 Uani 0.0566 1 1 d . . . C4-17 C 0.146797 0.038509 0.993286 Uani 0.0566 1 1 d . . . C4-18 C 0.149058 0.238533 0.998862 Uani 0.0566 1 1 d . . . C4-19 C 0.144867 0.738716 0.994319 Uani 0.0566 1 1 d . . . C4-20 C 0.148196 0.938447 0.994803 Uani 0.0566 1 1 d . . . C4-21 C 0.359642 0.089569 0.493854 Uani 0.0566 1 1 d . . . C4-22 C 0.353819 0.189631 0.479496 Uani 0.0566 1 1 d . . . C4-23 C 0.356091 0.288853 0.504296 Uani 0.0566 1 1 d . . . C4-24 C 0.357713 0.39023 0.472794 Uani 0.0566 1 1 d . . . C4-25 C 0.352442 0.488461 0.506247 Uani 0.0566 1 1 d . . . C4-26 C 0.360566 0.590354 0.475888 Uani 0.0566 1 1 d . . . C4-27 C 0.350813 0.688622 0.498576 Uani 0.0566 1 1 d . . . C4-28 C 0.360724 0.789932 0.48698 Uani 0.0566 1 1 d . . . C4-29 C 0.35215 0.889242 0.485734 Uani 0.0566 1 1 d . . . C4-30 C 0.358095 0.989208 0.499634 Uani 0.0566 1 1 d . . . C4-31 C 0.858641 0.040316 0.472624 Uani 0.0566 1 1 d . . . C4-32 C 0.851758 0.138448 0.505089 Uani 0.0566 1 1 d . . . C4-33 C 0.860902 0.240292 0.4782 Uani 0.0566 1 1 d . . . C4-34 C 0.850876 0.33875 0.495458 Uani 0.0566 1 1 d . . . C4-35 C 0.860272 0.439758 0.490433 Uani 0.0566 1 1 d . . . C4-36 C 0.852923 0.539437 0.482467 Uani 0.0566 1 1 d . . . C4-37 C 0.857117 0.639023 0.502222 Uani 0.0566 1 1 d . . . C4-38 C 0.85671 0.740109 0.473657 Uani 0.0566 1 1 d . . . C4-39 C 0.853269 0.838514 0.506725 Uani 0.0566 1 1 d . . . C4-40 C 0.86004 0.940377 0.474141 Uani 0.0566 1 1 d . . . C4-41 C 0.352386 0.311541 0.006184 Uani 0.0566 1 1 d . . . C4-42 C 0.356014 0.511159 0.004427 Uani 0.0566 1 1 d . . . C4-43 C 0.360697 0.01008 0.987235 Uani 0.0566 1 1 d . . . C4-44 C 0.350811 0.111369 0.998355 Uani 0.0566 1 1 d . . . C4-45 C 0.360598 0.209649 0.976041 Uani 0.0566 1 1 d . . . C4-46 C 0.357785 0.409763 0.972758 Uani 0.0566 1 1 d . . . C4-47 C 0.35389 0.610355 0.979291 Uani 0.0566 1 1 d . . . C4-48 C 0.359588 0.710446 0.994103 Uani 0.0566 1 1 d . . . C4-49 C 0.351175 0.811083 0.991848 Uani 0.0566 1 1 d . . . C4-50 C 0.361035 0.909814 0.981206 Uani 0.0566 1 1 d . . . C4-51 C 0.857042 0.160991 0.002395 Uani 0.0566 1 1 d . . . C4-52 C 0.851714 0.661552 0.004976 Uani 0.0566 1 1 d . . . C4-53 C 0.854981 0.861304 0.005852 Uani 0.0566 1 1 d . . . C4-54 C 0.856787 0.059881 0.97357 Uani 0.0566 1 1 d . . . C4-55 C 0.852986 0.260549 0.982235 Uani 0.0566 1 1 d . . . C4-56 C 0.860231 0.360256 0.99069 Uani 0.0566 1 1 d . . . C4-57 C 0.850889 0.461239 0.995215 Uani 0.0566 1 1 d . . . C4-58 C 0.860919 0.559714 0.978392 Uani 0.0566 1 1 d . . . C4-59 C 0.858706 0.759679 0.97264 Uani 0.0566 1 1 d . . . C4-60 C 0.854877 0.960171 0.976773 Uani 0.0566 1 1 d . . . C4-61 C 0.648853 0.011095 0.507897 Uani 0.0566 1 1 d . . . C4-62 C 0.638967 0.109806 0.519017 Uani 0.0566 1 1 d . . . C4-63 C 0.648754 0.211526 0.496703 Uani 0.0566 1 1 d . . . C4-64 C 0.640542 0.309634 0.526846 Uani 0.0566 1 1 d . . . C4-65 C 0.645941 0.411412 0.49342 Uani 0.0566 1 1 d . . . C4-66 C 0.64417 0.510016 0.525088 Uani 0.0566 1 1 d . . . C4-67 C 0.642046 0.61082 0.499953 Uani 0.0566 1 1 d . . . C4-68 C 0.647744 0.71073 0.514765 Uani 0.0566 1 1 d . . . C4-69 C 0.639331 0.810093 0.51251 Uani 0.0566 1 1 d . . . C4-70 C 0.649191 0.911361 0.501867 Uani 0.0566 1 1 d . . . C4-71 C 0.144943 0.061294 0.494232 Uani 0.0566 1 1 d . . . C4-72 C 0.145198 0.160184 0.523057 Uani 0.0566 1 1 d . . . C4-73 C 0.141142 0.260626 0.502897 Uani 0.0566 1 1 d . . . C4-74 C 0.148387 0.360919 0.511352 Uani 0.0566 1 1 d . . . C4-75 C 0.139045 0.459936 0.515877 Uani 0.0566 1 1 d . . . C4-76 C 0.149075 0.561461 0.499054 Uani 0.0566 1 1 d . . . C4-77 C 0.13987 0.659624 0.525638 Uani 0.0566 1 1 d . . . C4-78 C 0.146862 0.761496 0.493302 Uani 0.0566 1 1 d . . . C4-79 C 0.143138 0.859871 0.526514 Uani 0.0566 1 1 d . . . C4-80 C 0.143033 0.961004 0.497435 Uani 0.0566 1 1 d . . . C5-1 C 0.605027 0.075953 0.048615 Uani 0.0654 1 1 d . . . C5-2 C 0.601056 0.175507 0.033666 Uani 0.0654 1 1 d . . . C5-3 C 0.601558 0.277332 0.066485 Uani 0.0654 1 1 d . . . C5-4 C 0.604601 0.374403 0.020745 Uani 0.0654 1 1 d . . . C5-5 C 0.598472 0.477993 0.072508 Uani 0.0654 1 1 d . . . C5-6 C 0.606762 0.574283 0.022528 Uani 0.0654 1 1 d . . . C5-7 C 0.597561 0.677554 0.063189 Uani 0.0654 1 1 d . . . C5-8 C 0.606286 0.775215 0.03798 Uani 0.0654 1 1 d . . . C5-9 C 0.599353 0.876269 0.043935 Uani 0.0654 1 1 d . . . C5-10 C 0.603448 0.976659 0.058131 Uani 0.0654 1 1 d . . . C5-11 C 0.105368 0.024263 0.019672 Uani 0.0654 1 1 d . . . C5-12 C 0.097977 0.127986 0.071494 Uani 0.0654 1 1 d . . . C5-13 C 0.10691 0.224436 0.025477 Uani 0.0654 1 1 d . . . C5-14 C 0.097782 0.327278 0.05875 Uani 0.0654 1 1 d . . . C5-15 C 0.105728 0.425573 0.043239 Uani 0.0654 1 1 d . . . C5-16 C 0.100162 0.525883 0.038648 Uani 0.0654 1 1 d . . . C5-17 C 0.102509 0.627014 0.062648 Uani 0.0654 1 1 d . . . C5-18 C 0.103736 0.724613 0.022858 Uani 0.0654 1 1 d . . . C5-19 C 0.099121 0.827922 0.072438 Uani 0.0654 1 1 d . . . C5-20 C 0.106428 0.924204 0.020546 Uani 0.0654 1 1 d . . . C5-21 C 0.400591 0.07624 0.456463 Uani 0.0654 1 1 d . . . C5-22 C 0.39662 0.176687 0.441514 Uani 0.0654 1 1 d . . . C5-23 C 0.397122 0.274862 0.474333 Uani 0.0654 1 1 d . . . C5-24 C 0.400165 0.37779 0.428593 Uani 0.0654 1 1 d . . . C5-25 C 0.394036 0.4742 0.480356 Uani 0.0654 1 1 d . . . C5-26 C 0.402326 0.57791 0.430376 Uani 0.0654 1 1 d . . . C5-27 C 0.393125 0.674639 0.471037 Uani 0.0654 1 1 d . . . C5-28 C 0.40185 0.776978 0.445828 Uani 0.0654 1 1 d . . . C5-29 C 0.394917 0.875924 0.451783 Uani 0.0654 1 1 d . . . C5-30 C 0.399012 0.975534 0.465979 Uani 0.0654 1 1 d . . . C5-31 C 0.900932 0.02793 0.42752 Uani 0.0654 1 1 d . . . C5-32 C 0.893541 0.124207 0.479342 Uani 0.0654 1 1 d . . . C5-33 C 0.902474 0.227757 0.433325 Uani 0.0654 1 1 d . . . C5-34 C 0.893346 0.324916 0.466598 Uani 0.0654 1 1 d . . . C5-35 C 0.901292 0.42662 0.451087 Uani 0.0654 1 1 d . . . C5-36 C 0.895726 0.52631 0.446496 Uani 0.0654 1 1 d . . . C5-37 C 0.898073 0.625179 0.470496 Uani 0.0654 1 1 d . . . C5-38 C 0.8993 0.72758 0.430706 Uani 0.0654 1 1 d . . . C5-39 C 0.894685 0.824271 0.480286 Uani 0.0654 1 1 d . . . C5-40 C 0.901992 0.927989 0.428394 Uani 0.0654 1 1 d . . . C5-41 C 0.401814 0.023048 0.94621 Uani 0.0654 1 1 d . . . C5-42 C 0.393135 0.125342 0.970729 Uani 0.0654 1 1 d . . . C5-43 C 0.402344 0.222098 0.930563 Uani 0.0654 1 1 d . . . C5-44 C 0.393994 0.325802 0.980318 Uani 0.0654 1 1 d . . . C5-45 C 0.400226 0.422197 0.928477 Uani 0.0654 1 1 d . . . C5-46 C 0.397052 0.52516 0.974587 Uani 0.0654 1 1 d . . . C5-47 C 0.396689 0.623286 0.941162 Uani 0.0654 1 1 d . . . C5-48 C 0.400533 0.723788 0.956861 Uani 0.0654 1 1 d . . . C5-49 C 0.393787 0.824733 0.961255 Uani 0.0654 1 1 d . . . C5-50 C 0.402418 0.922483 0.937431 Uani 0.0654 1 1 d . . . C5-51 C 0.899366 0.072402 0.930515 Uani 0.0654 1 1 d . . . C5-52 C 0.898002 0.174846 0.970807 Uani 0.0654 1 1 d . . . C5-53 C 0.89579 0.273662 0.946113 Uani 0.0654 1 1 d . . . C5-54 C 0.901245 0.373408 0.951485 Uani 0.0654 1 1 d . . . C5-55 C 0.89337 0.475062 0.966245 Uani 0.0654 1 1 d . . . C5-56 C 0.902477 0.572257 0.933579 Uani 0.0654 1 1 d . . . C5-57 C 0.893511 0.675789 0.979225 Uani 0.0654 1 1 d . . . C5-58 C 0.900984 0.772062 0.927483 Uani 0.0654 1 1 d . . . C5-59 C 0.896131 0.875422 0.977518 Uani 0.0654 1 1 d . . . C5-60 C 0.897633 0.972936 0.936734 Uani 0.0654 1 1 d . . . C5-61 C 0.60625 0.024759 0.538362 Uani 0.0654 1 1 d . . . C5-62 C 0.597571 0.122464 0.562881 Uani 0.0654 1 1 d . . . C5-63 C 0.60678 0.225708 0.522715 Uani 0.0654 1 1 d . . . C5-64 C 0.59843 0.322005 0.57247 Uani 0.0654 1 1 d . . . C5-65 C 0.604662 0.42561 0.520629 Uani 0.0654 1 1 d . . . C5-66 C 0.601488 0.522647 0.566739 Uani 0.0654 1 1 d . . . C5-67 C 0.601125 0.624521 0.533314 Uani 0.0654 1 1 d . . . C5-68 C 0.604969 0.724018 0.549013 Uani 0.0654 1 1 d . . . C5-69 C 0.598223 0.823073 0.553407 Uani 0.0654 1 1 d . . . C5-70 C 0.606854 0.925323 0.529583 Uani 0.0654 1 1 d . . . C5-71 C 0.103802 0.075405 0.522667 Uani 0.0654 1 1 d . . . C5-72 C 0.102438 0.172961 0.562959 Uani 0.0654 1 1 d . . . C5-73 C 0.100226 0.274145 0.538265 Uani 0.0654 1 1 d . . . C5-74 C 0.105681 0.374399 0.543637 Uani 0.0654 1 1 d . . . C5-75 C 0.097806 0.472745 0.558397 Uani 0.0654 1 1 d . . . C5-76 C 0.106913 0.575549 0.525731 Uani 0.0654 1 1 d . . . C5-77 C 0.097947 0.672018 0.571377 Uani 0.0654 1 1 d . . . C5-78 C 0.10542 0.775744 0.519635 Uani 0.0654 1 1 d . . . C5-79 C 0.100567 0.872384 0.56967 Uani 0.0654 1 1 d . . . C5-80 C 0.102069 0.974871 0.528886 Uani 0.0654 1 1 d . . . F1-1 F 0.020568 0.001343 0.787029 Uani 0.1719 1 0.9994 d . . . F1-2 F 0.020568 0.201343 0.787029 Uani 0.1719 1 0.802 d . . . F1-3 F 0.020568 0.501343 0.787029 Uani 0.1719 1 0.7558 d . . . F1-4 F 0.020568 0.701343 0.787029 Uani 0.1719 1 0.9882 d . . . F1-5 F 0.020568 0.901343 0.787029 Uani 0.1719 1 0.9372 d . . . F1-6 F 0.520568 0.151343 0.787029 Uani 0.1719 1 0.8383 d . . . F1-7 F 0.520568 0.351343 0.787029 Uani 0.1719 1 1.0042 d . . . F1-8 F 0.520568 0.551343 0.787029 Uani 0.1719 1 0.8774 d . . . F1-9 F 0.520568 0.751343 0.787029 Uani 0.1719 1 0.5315 d . . . F1-10 F 0.520568 0.851343 0.787029 Uani 0.1719 1 0.6628 d . . . F1-11 F 0.979432 0.101343 0.712971 Uani 0.1719 1 0.9334 d . . . F1-12 F 0.979432 0.301343 0.712971 Uani 0.1719 1 0.6251 d . . . F1-13 F 0.979432 0.401343 0.712971 Uani 0.1719 1 0.5707 d . . . F1-14 F 0.979432 0.601343 0.712971 Uani 0.1719 1 0.9023 d . . . F1-15 F 0.979432 0.801343 0.712971 Uani 0.1719 1 1.0005 d . . . F1-16 F 0.479432 0.051343 0.712971 Uani 0.1719 1 0.67 d . . . F1-17 F 0.479432 0.251343 0.712971 Uani 0.1719 1 0.9556 d . . . F1-18 F 0.479432 0.451343 0.712971 Uani 0.1719 1 0.9767 d . . . F1-19 F 0.479432 0.651343 0.712971 Uani 0.1719 1 0.7211 d . . . F1-20 F 0.479432 0.951343 0.712971 Uani 0.1719 1 0.8326 d . . . F1-21 F 0.979432 0.198657 0.212971 Uani 0.1719 1 0.9069 d . . . F1-22 F 0.979432 0.398657 0.212971 Uani 0.1719 1 0.5782 d . . . F1-23 F 0.979432 0.498657 0.212971 Uani 0.1719 1 0.6177 d . . . F1-24 F 0.979432 0.698657 0.212971 Uani 0.1719 1 0.9294 d . . . F1-25 F 0.979432 0.898657 0.212971 Uani 0.1719 1 0.9919 d . . . F1-26 F 0.479432 0.148657 0.212971 Uani 0.1719 1 0.7143 d . . . F1-27 F 0.479432 0.348657 0.212971 Uani 0.1719 1 0.9741 d . . . F1-28 F 0.479432 0.548657 0.212971 Uani 0.1719 1 0.9588 d . . . F1-29 F 0.479432 0.748657 0.212971 Uani 0.1719 1 0.6771 d . . . F1-30 F 0.479432 0.848657 0.212971 Uani 0.1719 1 0.5163 d . . . F1-31 F 0.020568 0.098657 0.287029 Uani 0.1719 1 0.9901 d . . . F1-32 F 0.020568 0.298657 0.287029 Uani 0.1719 1 0.7623 d . . . F1-33 F 0.020568 0.598657 0.287029 Uani 0.1719 1 0.7959 d . . . F1-34 F 0.020568 0.798657 0.287029 Uani 0.1719 1 0.9982 d . . . F1-35 F 0.020568 0.998657 0.287029 Uani 0.1719 1 0.9114 d . . . F1-36 F 0.520568 0.048657 0.287029 Uani 0.1719 1 0.5239 d . . . F1-37 F 0.520568 0.248657 0.287029 Uani 0.1719 1 0.8723 d . . . F1-38 F 0.520568 0.448657 0.287029 Uani 0.1719 1 1.0045 d . . . F1-39 F 0.520568 0.648657 0.287029 Uani 0.1719 1 0.8439 d . . . F1-40 F 0.520568 0.948657 0.287029 Uani 0.1719 1 0.7073 d . . . F2-1 F 0.048317 0.009598 0.655036 Uani 0.1006 1 1.0048 d . . . F2-2 F 0.048317 0.209598 0.655036 Uani 0.1006 1 0.8222 d . . . F2-3 F 0.048317 0.509598 0.655036 Uani 0.1006 1 0.7363 d . . . F2-4 F 0.048317 0.709598 0.655036 Uani 0.1006 1 0.984 d . . . F2-5 F 0.048317 0.909598 0.655036 Uani 0.1006 1 0.9508 d . . . F2-6 F 0.548317 0.159598 0.655036 Uani 0.1006 1 0.8219 d . . . F2-7 F 0.548317 0.359598 0.655036 Uani 0.1006 1 1.0048 d . . . F2-8 F 0.548317 0.559598 0.655036 Uani 0.1006 1 0.8946 d . . . F2-9 F 0.548317 0.759598 0.655036 Uani 0.1006 1 0.5554 d . . . F2-10 F 0.548317 0.859598 0.655036 Uani 0.1006 1 0.6409 d . . . F2-11 F 0.951683 0.109598 0.844964 Uani 0.1006 1 0.9472 d . . . F2-12 F 0.951683 0.309598 0.844964 Uani 0.1006 1 0.6486 d . . . F2-13 F 0.951683 0.409598 0.844964 Uani 0.1006 1 0.5474 d . . . F2-14 F 0.951683 0.609598 0.844964 Uani 0.1006 1 0.8895 d . . . F2-15 F 0.951683 0.809598 0.844964 Uani 0.1006 1 1.0055 d . . . F2-16 F 0.451683 0.059598 0.844964 Uani 0.1006 1 0.6482 d . . . F2-17 F 0.451683 0.259598 0.844964 Uani 0.1006 1 0.947 d . . . F2-18 F 0.451683 0.459598 0.844964 Uani 0.1006 1 0.9864 d . . . F2-19 F 0.451683 0.659598 0.844964 Uani 0.1006 1 0.7434 d . . . F2-20 F 0.451683 0.959598 0.844964 Uani 0.1006 1 0.816 d . . . F2-21 F 0.951683 0.190402 0.344964 Uani 0.1006 1 0.8944 d . . . F2-22 F 0.951683 0.390402 0.344964 Uani 0.1006 1 0.555 d . . . F2-23 F 0.951683 0.490402 0.344964 Uani 0.1006 1 0.6413 d . . . F2-24 F 0.951683 0.690402 0.344964 Uani 0.1006 1 0.9436 d . . . F2-25 F 0.951683 0.890402 0.344964 Uani 0.1006 1 0.9884 d . . . F2-26 F 0.451683 0.140402 0.344964 Uani 0.1006 1 0.7366 d . . . F2-27 F 0.451683 0.340402 0.344964 Uani 0.1006 1 0.9841 d . . . F2-28 F 0.451683 0.540402 0.344964 Uani 0.1006 1 0.9506 d . . . F2-29 F 0.451683 0.740402 0.344964 Uani 0.1006 1 0.6555 d . . . F2-30 F 0.451683 0.840402 0.344964 Uani 0.1006 1 0.5402 d . . . F2-31 F 0.048317 0.090402 0.155036 Uani 0.1006 1 0.9862 d . . . F2-32 F 0.048317 0.290402 0.155036 Uani 0.1006 1 0.743 d . . . F2-33 F 0.048317 0.590402 0.155036 Uani 0.1006 1 0.8163 d . . . F2-34 F 0.048317 0.790402 0.155036 Uani 0.1006 1 1.004 d . . . F2-35 F 0.048317 0.990402 0.155036 Uani 0.1006 1 0.8991 d . . . F2-36 F 0.548317 0.040402 0.155036 Uani 0.1006 1 0.5478 d . . . F2-37 F 0.548317 0.240402 0.155036 Uani 0.1006 1 0.8898 d . . . F2-38 F 0.548317 0.440402 0.155036 Uani 0.1006 1 1.0055 d . . . F2-39 F 0.548317 0.640402 0.155036 Uani 0.1006 1 0.8278 d . . . F2-40 F 0.548317 0.940402 0.155036 Uani 0.1006 1 0.7298 d . . . B1-1 B 0.010909 0.014181 0.727548 Uani 0.063 1 1.02 d . . . B1-2 B 0.010909 0.214181 0.727548 Uani 0.063 1 0.8364 d . . . B1-3 B 0.010909 0.514181 0.727548 Uani 0.063 1 0.7375 d . . . B1-4 B 0.010909 0.714181 0.727548 Uani 0.063 1 0.9961 d . . . B1-5 B 0.010909 0.914181 0.727548 Uani 0.063 1 0.9667 d . . . B1-6 B 0.510909 0.164181 0.727548 Uani 0.063 1 0.8264 d . . . B1-7 B 0.510909 0.364181 0.727548 Uani 0.063 1 1.0187 d . . . B1-8 B 0.510909 0.564181 0.727548 Uani 0.063 1 0.9099 d . . . B1-9 B 0.510909 0.764181 0.727548 Uani 0.063 1 0.5632 d . . . B1-10 B 0.510909 0.864181 0.727548 Uani 0.063 1 0.639 d . . . B1-11 B 0.989091 0.114181 0.772452 Uani 0.063 1 0.9631 d . . . B1-12 B 0.989091 0.314181 0.772452 Uani 0.063 1 0.6589 d . . . B1-13 B 0.989091 0.414181 0.772452 Uani 0.063 1 0.5425 d . . . B1-14 B 0.989091 0.614181 0.772452 Uani 0.063 1 0.8967 d . . . B1-15 B 0.989091 0.814181 0.772452 Uani 0.063 1 1.0207 d . . . B1-16 B 0.489091 0.064181 0.772452 Uani 0.063 1 0.6465 d . . . B1-17 B 0.489091 0.264181 0.772452 Uani 0.063 1 0.957 d . . . B1-18 B 0.489091 0.464181 0.772452 Uani 0.063 1 1.0022 d . . . B1-19 B 0.489091 0.664181 0.772452 Uani 0.063 1 0.7559 d . . . B1-20 B 0.489091 0.964181 0.772452 Uani 0.063 1 0.8202 d . . . B1-21 B 0.989091 0.185819 0.272452 Uani 0.063 1 0.9018 d . . . B1-22 B 0.989091 0.385819 0.272452 Uani 0.063 1 0.5504 d . . . B1-23 B 0.989091 0.485819 0.272452 Uani 0.063 1 0.6514 d . . . B1-24 B 0.989091 0.685819 0.272452 Uani 0.063 1 0.9594 d . . . B1-25 B 0.989091 0.885819 0.272452 Uani 0.063 1 1.0008 d . . . B1-26 B 0.489091 0.135819 0.272452 Uani 0.063 1 0.749 d . . . B1-27 B 0.489091 0.335819 0.272452 Uani 0.063 1 1 d . . . B1-28 B 0.489091 0.535819 0.272452 Uani 0.063 1 0.9607 d . . . B1-29 B 0.489091 0.735819 0.272452 Uani 0.063 1 0.6541 d . . . B1-30 B 0.489091 0.835819 0.272452 Uani 0.063 1 0.5476 d . . . B1-31 B 0.010909 0.085819 0.227548 Uani 0.063 1 0.9985 d . . . B1-32 B 0.010909 0.285819 0.227548 Uani 0.063 1 0.7445 d . . . B1-33 B 0.010909 0.585819 0.227548 Uani 0.063 1 0.8303 d . . . B1-34 B 0.010909 0.785819 0.227548 Uani 0.063 1 1.0192 d . . . B1-35 B 0.010909 0.985819 0.227548 Uani 0.063 1 0.9068 d . . . B1-36 B 0.510909 0.035819 0.227548 Uani 0.063 1 0.5554 d . . . B1-37 B 0.510909 0.235819 0.227548 Uani 0.063 1 0.905 d . . . B1-38 B 0.510909 0.435819 0.227548 Uani 0.063 1 1.0195 d . . . B1-39 B 0.510909 0.635819 0.227548 Uani 0.063 1 0.8325 d . . . B1-40 B 0.510909 0.935819 0.227548 Uani 0.063 1 0.742 d . . . F3-1 F 0.918425 0.127014 0.720149 Uani 0.1082 1 0.8674 d . . . F3-2 F 0.918425 0.327014 0.720149 Uani 0.1082 1 0.5115 d . . . F3-3 F 0.918425 0.427014 0.720149 Uani 0.1082 1 0.6837 d . . . F3-4 F 0.918425 0.627014 0.720149 Uani 0.1082 1 0.9656 d . . . F3-5 F 0.918425 0.827014 0.720149 Uani 0.1082 1 0.9773 d . . . F3-6 F 0.418425 0.077014 0.720149 Uani 0.1082 1 0.7758 d . . . F3-7 F 0.418425 0.277014 0.720149 Uani 0.1082 1 0.9981 d . . . F3-8 F 0.418425 0.477014 0.720149 Uani 0.1082 1 0.9312 d . . . F3-9 F 0.418425 0.677014 0.720149 Uani 0.1082 1 0.6141 d . . . F3-10 F 0.418425 0.777014 0.720149 Uani 0.1082 1 0.584 d . . . F3-11 F 0.418425 0.977014 0.720149 Uani 0.1082 1 0.9141 d . . . F3-12 F 0.081575 0.027014 0.779851 Uani 0.1082 1 0.9745 d . . . F3-13 F 0.081575 0.227014 0.779851 Uani 0.1082 1 0.7049 d . . . F3-14 F 0.081575 0.527014 0.779851 Uani 0.1082 1 0.8511 d . . . F3-15 F 0.081575 0.727014 0.779851 Uani 0.1082 1 1.0099 d . . . F3-16 F 0.081575 0.927014 0.779851 Uani 0.1082 1 0.8727 d . . . F3-17 F 0.581575 0.177014 0.779851 Uani 0.1082 1 0.9185 d . . . F3-18 F 0.581575 0.377014 0.779851 Uani 0.1082 1 1.0026 d . . . F3-19 F 0.581575 0.577014 0.779851 Uani 0.1082 1 0.7949 d . . . F3-20 F 0.581575 0.877014 0.779851 Uani 0.1082 1 0.7693 d . . . F3-21 F 0.081575 0.072986 0.279851 Uani 0.1082 1 1.0101 d . . . F3-22 F 0.081575 0.272986 0.279851 Uani 0.1082 1 0.8567 d . . . F3-23 F 0.081575 0.572986 0.279851 Uani 0.1082 1 0.6978 d . . . F3-24 F 0.081575 0.772986 0.279851 Uani 0.1082 1 0.9717 d . . . F3-25 F 0.081575 0.972986 0.279851 Uani 0.1082 1 0.9717 d . . . F3-26 F 0.581575 0.222986 0.279851 Uani 0.1082 1 0.7886 d . . . F3-27 F 0.581575 0.422986 0.279851 Uani 0.1082 1 1.0012 d . . . F3-28 F 0.581575 0.622986 0.279851 Uani 0.1082 1 0.9229 d . . . F3-29 F 0.581575 0.822986 0.279851 Uani 0.1082 1 0.5991 d . . . F3-30 F 0.581575 0.922986 0.279851 Uani 0.1082 1 0.599 d . . . F3-31 F 0.918425 0.172986 0.220149 Uani 0.1082 1 0.9687 d . . . F3-32 F 0.918425 0.372986 0.220149 Uani 0.1082 1 0.6908 d . . . F3-33 F 0.918425 0.472986 0.220149 Uani 0.1082 1 0.5038 d . . . F3-34 F 0.918425 0.672986 0.220149 Uani 0.1082 1 0.8621 d . . . F3-35 F 0.918425 0.872986 0.220149 Uani 0.1082 1 1.0102 d . . . F3-36 F 0.418425 0.022986 0.220149 Uani 0.1082 1 0.5915 d . . . F3-37 F 0.418425 0.122986 0.220149 Uani 0.1082 1 0.6065 d . . . F3-38 F 0.418425 0.322986 0.220149 Uani 0.1082 1 0.9271 d . . . F3-39 F 0.418425 0.522986 0.220149 Uani 0.1082 1 0.9997 d . . . F3-40 F 0.418425 0.722986 0.220149 Uani 0.1082 1 0.7823 d . . . F4-1 F 0.900955 0.020587 0.68448 Uani 0.115 1 0.9707 d . . . F4-2 F 0.900955 0.220587 0.68448 Uani 0.115 1 0.7212 d . . . F4-3 F 0.900955 0.520587 0.68448 Uani 0.115 1 0.8248 d . . . F4-4 F 0.900955 0.720587 0.68448 Uani 0.115 1 0.9958 d . . . F4-5 F 0.900955 0.920587 0.68448 Uani 0.115 1 0.8791 d . . . F4-6 F 0.400955 0.170587 0.68448 Uani 0.115 1 0.894 d . . . F4-7 F 0.400955 0.370587 0.68448 Uani 0.115 1 0.9934 d . . . F4-8 F 0.400955 0.570587 0.68448 Uani 0.115 1 0.8064 d . . . F4-9 F 0.400955 0.870587 0.68448 Uani 0.115 1 0.7422 d . . . F4-10 F 0.099045 0.120587 0.81552 Uani 0.115 1 0.8742 d . . . F4-11 F 0.099045 0.320587 0.81552 Uani 0.115 1 0.5348 d . . . F4-12 F 0.099045 0.420587 0.81552 Uani 0.115 1 0.6568 d . . . F4-13 F 0.099045 0.620587 0.81552 Uani 0.115 1 0.9437 d . . . F4-14 F 0.099045 0.820587 0.81552 Uani 0.115 1 0.9731 d . . . F4-15 F 0.599045 0.070587 0.81552 Uani 0.115 1 0.7487 d . . . F4-16 F 0.599045 0.270587 0.81552 Uani 0.115 1 0.9799 d . . . F4-17 F 0.599045 0.470587 0.81552 Uani 0.115 1 0.9325 d . . . F4-18 F 0.599045 0.670587 0.81552 Uani 0.115 1 0.6341 d . . . F4-19 F 0.599045 0.770587 0.81552 Uani 0.115 1 0.5585 d . . . F4-20 F 0.599045 0.970587 0.81552 Uani 0.115 1 0.8894 d . . . F4-21 F 0.099045 0.179413 0.31552 Uani 0.115 1 0.9471 d . . . F4-22 F 0.099045 0.379413 0.31552 Uani 0.115 1 0.6639 d . . . F4-23 F 0.099045 0.479413 0.31552 Uani 0.115 1 0.5273 d . . . F4-24 F 0.099045 0.679413 0.31552 Uani 0.115 1 0.8692 d . . . F4-25 F 0.099045 0.879413 0.31552 Uani 0.115 1 0.9967 d . . . F4-26 F 0.599045 0.029413 0.31552 Uani 0.115 1 0.5659 d . . . F4-27 F 0.599045 0.129413 0.31552 Uani 0.115 1 0.6268 d . . . F4-28 F 0.599045 0.329413 0.31552 Uani 0.115 1 0.9288 d . . . F4-29 F 0.599045 0.529413 0.31552 Uani 0.115 1 0.9818 d . . . F4-30 F 0.599045 0.729413 0.31552 Uani 0.115 1 0.7552 d . . . F4-31 F 0.900955 0.079413 0.18448 Uani 0.115 1 0.9963 d . . . F4-32 F 0.900955 0.279413 0.18448 Uani 0.115 1 0.8304 d . . . F4-33 F 0.900955 0.579413 0.18448 Uani 0.115 1 0.7144 d . . . F4-34 F 0.900955 0.779413 0.18448 Uani 0.115 1 0.9683 d . . . F4-35 F 0.900955 0.979413 0.18448 Uani 0.115 1 0.9503 d . . . F4-36 F 0.400955 0.229413 0.18448 Uani 0.115 1 0.8005 d . . . F4-37 F 0.400955 0.429413 0.18448 Uani 0.115 1 0.9924 d . . . F4-38 F 0.400955 0.629413 0.18448 Uani 0.115 1 0.8985 d . . . F4-39 F 0.400955 0.829413 0.18448 Uani 0.115 1 0.5733 d . . . F4-40 F 0.400955 0.929413 0.18448 Uani 0.115 1 0.6196 d . . . H1c1-1 H 0.699968 0.016787 0.185688 Uiso 0 1 1 d . . . H1c1-2 H 0.679133 0.116293 0.181825 Uiso 0 1 1 d . . . H1c1-3 H 0.69811 0.21436 0.180569 Uiso 0 1 1 d . . . H1c1-4 H 0.683853 0.318429 0.186754 Uiso 0 1 1 d . . . H1c1-5 H 0.691241 0.412838 0.176572 Uiso 0 1 1 d . . . H1c1-6 H 0.691837 0.519107 0.189216 Uiso 0 1 1 d . . . H1c1-7 H 0.683346 0.613105 0.176017 Uiso 0 1 1 d . . . H1c1-8 H 0.69845 0.717935 0.18778 Uiso 0 1 1 d . . . H1c1-9 H 0.67901 0.815005 0.179227 Uiso 0 1 1 d . . . H1c1-10 H 0.699855 0.915593 0.183281 Uiso 0 1 1 d . . . H1c1-11 H 0.189092 0.062722 0.176042 Uiso 0 1 1 d . . . H1c1-12 H 0.193876 0.168971 0.189225 Uiso 0 1 1 d . . . H1c1-13 H 0.181723 0.263473 0.17653 Uiso 0 1 1 d . . . H1c1-14 H 0.199413 0.367391 0.186823 Uiso 0 1 1 d . . . H1c1-15 H 0.178854 0.465644 0.180484 Uiso 0 1 1 d . . . H1c1-16 H 0.199182 0.564957 0.181913 Uiso 0 1 1 d . . . H1c1-17 H 0.182151 0.667975 0.18561 Uiso 0 1 1 d . . . H1c1-18 H 0.193316 0.763081 0.177345 Uiso 0 1 1 d . . . H1c1-19 H 0.1897 0.869112 0.188931 Uiso 0 1 1 d . . . H1c1-20 H 0.185222 0.962853 0.17577 Uiso 0 1 1 d . . . H1c1-21 H 0.321016 0.015052 0.320684 Uiso 0 1 1 d . . . H1c1-22 H 0.300181 0.115545 0.316821 Uiso 0 1 1 d . . . H1c1-23 H 0.319158 0.217479 0.315565 Uiso 0 1 1 d . . . H1c1-24 H 0.3049 0.31341 0.32175 Uiso 0 1 1 d . . . H1c1-25 H 0.312289 0.419 0.311568 Uiso 0 1 1 d . . . H1c1-26 H 0.312885 0.512731 0.324212 Uiso 0 1 1 d . . . H1c1-27 H 0.304394 0.618733 0.311013 Uiso 0 1 1 d . . . H1c1-28 H 0.319498 0.713903 0.322776 Uiso 0 1 1 d . . . H1c1-29 H 0.300058 0.816833 0.314223 Uiso 0 1 1 d . . . H1c1-30 H 0.320903 0.916245 0.318277 Uiso 0 1 1 d . . . H1c1-31 H 0.81014 0.069117 0.311038 Uiso 0 1 1 d . . . H1c1-32 H 0.814924 0.162867 0.324221 Uiso 0 1 1 d . . . H1c1-33 H 0.802771 0.268366 0.311526 Uiso 0 1 1 d . . . H1c1-34 H 0.820461 0.364447 0.321819 Uiso 0 1 1 d . . . H1c1-35 H 0.799902 0.466195 0.31548 Uiso 0 1 1 d . . . H1c1-36 H 0.82023 0.566882 0.316909 Uiso 0 1 1 d . . . H1c1-37 H 0.803199 0.663864 0.320606 Uiso 0 1 1 d . . . H1c1-38 H 0.814364 0.768757 0.312341 Uiso 0 1 1 d . . . H1c1-39 H 0.810748 0.862726 0.323927 Uiso 0 1 1 d . . . H1c1-40 H 0.80627 0.968986 0.310766 Uiso 0 1 1 d . . . H1c1-41 H 0.319583 0.086059 0.822712 Uiso 0 1 1 d . . . H1c1-42 H 0.304264 0.18129 0.811042 Uiso 0 1 1 d . . . H1c1-43 H 0.31304 0.287263 0.824222 Uiso 0 1 1 d . . . H1c1-44 H 0.31213 0.380987 0.81152 Uiso 0 1 1 d . . . H1c1-45 H 0.305037 0.48662 0.821829 Uiso 0 1 1 d . . . H1c1-46 H 0.319064 0.582479 0.815467 Uiso 0 1 1 d . . . H1c1-47 H 0.300219 0.684503 0.816922 Uiso 0 1 1 d . . . H1c1-48 H 0.32104 0.784902 0.820594 Uiso 0 1 1 d . . . H1c1-49 H 0.301382 0.882141 0.812349 Uiso 0 1 1 d . . . H1c1-50 H 0.316913 0.986847 0.823923 Uiso 0 1 1 d . . . H1c1-51 H 0.814215 0.03122 0.812275 Uiso 0 1 1 d . . . H1c1-52 H 0.803315 0.136173 0.820696 Uiso 0 1 1 d . . . H1c1-53 H 0.820163 0.233072 0.816807 Uiso 0 1 1 d . . . H1c1-54 H 0.799907 0.333853 0.815578 Uiso 0 1 1 d . . . H1c1-55 H 0.820517 0.43551 0.82174 Uiso 0 1 1 d . . . H1c1-56 H 0.802662 0.531666 0.811574 Uiso 0 1 1 d . . . H1c1-57 H 0.81507 0.637118 0.82421 Uiso 0 1 1 d . . . H1c1-58 H 0.80998 0.73088 0.811009 Uiso 0 1 1 d . . . H1c1-59 H 0.806984 0.836963 0.822784 Uiso 0 1 1 d . . . H1c1-60 H 0.817614 0.931952 0.814211 Uiso 0 1 1 d . . . H1c1-61 H 0.698535 0.082103 0.687716 Uiso 0 1 1 d . . . H1c1-62 H 0.683216 0.186872 0.676046 Uiso 0 1 1 d . . . H1c1-63 H 0.691992 0.280898 0.689226 Uiso 0 1 1 d . . . H1c1-64 H 0.691082 0.387175 0.676524 Uiso 0 1 1 d . . . H1c1-65 H 0.683989 0.481542 0.686833 Uiso 0 1 1 d . . . H1c1-66 H 0.698016 0.585682 0.680471 Uiso 0 1 1 d . . . H1c1-67 H 0.679171 0.683659 0.681926 Uiso 0 1 1 d . . . H1c1-68 H 0.699993 0.78326 0.685598 Uiso 0 1 1 d . . . H1c1-69 H 0.680334 0.886021 0.677353 Uiso 0 1 1 d . . . H1c1-70 H 0.695865 0.981314 0.688927 Uiso 0 1 1 d . . . H1c1-71 H 0.193167 0.036941 0.677279 Uiso 0 1 1 d . . . H1c1-72 H 0.182267 0.131989 0.6857 Uiso 0 1 1 d . . . H1c1-73 H 0.199115 0.235089 0.681811 Uiso 0 1 1 d . . . H1c1-74 H 0.178859 0.334308 0.680582 Uiso 0 1 1 d . . . H1c1-75 H 0.199469 0.432652 0.686744 Uiso 0 1 1 d . . . H1c1-76 H 0.181614 0.536496 0.676578 Uiso 0 1 1 d . . . H1c1-77 H 0.194022 0.631044 0.689214 Uiso 0 1 1 d . . . H1c1-78 H 0.188932 0.737282 0.676013 Uiso 0 1 1 d . . . H1c1-79 H 0.185936 0.831199 0.687789 Uiso 0 1 1 d . . . H1c1-80 H 0.196566 0.936209 0.679215 Uiso 0 1 1 d . . . H1c2-1 H 0.593148 0.093329 0.236187 Uiso 0 1 1 d . . . H1c2-2 H 0.630182 0.194212 0.247392 Uiso 0 1 1 d . . . H1c2-3 H 0.607642 0.295751 0.257058 Uiso 0 1 1 d . . . H1c2-4 H 0.612289 0.392022 0.227978 Uiso 0 1 1 d . . . H1c2-5 H 0.626236 0.497378 0.272086 Uiso 0 1 1 d . . . H1c2-6 H 0.595798 0.591203 0.219602 Uiso 0 1 1 d . . . H1c2-7 H 0.638137 0.697266 0.272548 Uiso 0 1 1 d . . . H1c2-8 H 0.590282 0.792229 0.227124 Uiso 0 1 1 d . . . H1c2-9 H 0.636436 0.895481 0.258175 Uiso 0 1 1 d . . . H1c2-10 H 0.598943 0.994505 0.246179 Uiso 0 1 1 d . . . H1c2-11 H 0.107419 0.04164 0.224393 Uiso 0 1 1 d . . . H1c2-12 H 0.130362 0.147533 0.273787 Uiso 0 1 1 d . . . H1c2-13 H 0.093038 0.241297 0.220042 Uiso 0 1 1 d . . . H1c2-14 H 0.139115 0.346936 0.270033 Uiso 0 1 1 d . . . H1c2-15 H 0.091234 0.442745 0.231334 Uiso 0 1 1 d . . . H1c2-16 H 0.133699 0.544856 0.252905 Uiso 0 1 1 d . . . H1c2-17 H 0.103054 0.645143 0.251716 Uiso 0 1 1 d . . . H1c2-18 H 0.117257 0.742501 0.232344 Uiso 0 1 1 d . . . H1c2-19 H 0.121637 0.8471 0.269355 Uiso 0 1 1 d . . . H1c2-20 H 0.099334 0.941238 0.220286 Uiso 0 1 1 d . . . H1c2-21 H 0.363738 0.095435 0.242203 Uiso 0 1 1 d . . . H1c2-22 H 0.400772 0.194553 0.253408 Uiso 0 1 1 d . . . H1c2-23 H 0.378232 0.293014 0.263074 Uiso 0 1 1 d . . . H1c2-24 H 0.382878 0.396742 0.233994 Uiso 0 1 1 d . . . H1c2-25 H 0.396826 0.491386 0.278102 Uiso 0 1 1 d . . . H1c2-26 H 0.366388 0.597562 0.225618 Uiso 0 1 1 d . . . H1c2-27 H 0.408727 0.691498 0.278564 Uiso 0 1 1 d . . . H1c2-28 H 0.360872 0.796536 0.23314 Uiso 0 1 1 d . . . H1c2-29 H 0.407026 0.893284 0.264191 Uiso 0 1 1 d . . . H1c2-30 H 0.369533 0.99426 0.252195 Uiso 0 1 1 d . . . H1c2-31 H 0.878009 0.047124 0.230409 Uiso 0 1 1 d . . . H1c2-32 H 0.900952 0.141231 0.279803 Uiso 0 1 1 d . . . H1c2-33 H 0.863628 0.247467 0.226058 Uiso 0 1 1 d . . . H1c2-34 H 0.909705 0.341829 0.276049 Uiso 0 1 1 d . . . H1c2-35 H 0.861823 0.446019 0.23735 Uiso 0 1 1 d . . . H1c2-36 H 0.904289 0.543909 0.258921 Uiso 0 1 1 d . . . H1c2-37 H 0.873644 0.643621 0.257732 Uiso 0 1 1 d . . . H1c2-38 H 0.887847 0.746263 0.23836 Uiso 0 1 1 d . . . H1c2-39 H 0.892227 0.841665 0.275371 Uiso 0 1 1 d . . . H1c2-40 H 0.869924 0.947526 0.226302 Uiso 0 1 1 d . . . H1c2-41 H 0.360909 0.0035 0.733427 Uiso 0 1 1 d . . . H1c2-42 H 0.408833 0.108481 0.778412 Uiso 0 1 1 d . . . H1c2-43 H 0.366155 0.202441 0.725612 Uiso 0 1 1 d . . . H1c2-44 H 0.397151 0.308629 0.778265 Uiso 0 1 1 d . . . H1c2-45 H 0.382511 0.403226 0.733699 Uiso 0 1 1 d . . . H1c2-46 H 0.378587 0.507029 0.763457 Uiso 0 1 1 d . . . H1c2-47 H 0.400483 0.605399 0.752995 Uiso 0 1 1 d . . . H1c2-48 H 0.363917 0.70461 0.742584 Uiso 0 1 1 d . . . H1c2-49 H 0.409639 0.8077 0.772298 Uiso 0 1 1 d . . . H1c2-50 H 0.361656 0.902776 0.727762 Uiso 0 1 1 d . . . H1c2-51 H 0.887479 0.053698 0.738013 Uiso 0 1 1 d . . . H1c2-52 H 0.87397 0.156425 0.758138 Uiso 0 1 1 d . . . H1c2-53 H 0.904052 0.256044 0.758517 Uiso 0 1 1 d . . . H1c2-54 H 0.861933 0.354022 0.737691 Uiso 0 1 1 d . . . H1c2-55 H 0.909738 0.458142 0.775823 Uiso 0 1 1 d . . . H1c2-56 H 0.863457 0.552545 0.726135 Uiso 0 1 1 d . . . H1c2-57 H 0.901235 0.658775 0.779886 Uiso 0 1 1 d . . . H1c2-58 H 0.877657 0.752852 0.730178 Uiso 0 1 1 d . . . H1c2-59 H 0.88348 0.857576 0.768347 Uiso 0 1 1 d . . . H1c2-60 H 0.89629 0.954764 0.747473 Uiso 0 1 1 d . . . H1c2-61 H 0.590319 0.007736 0.727411 Uiso 0 1 1 d . . . H1c2-62 H 0.638243 0.102754 0.772396 Uiso 0 1 1 d . . . H1c2-63 H 0.595565 0.208795 0.719596 Uiso 0 1 1 d . . . H1c2-64 H 0.626561 0.302606 0.772249 Uiso 0 1 1 d . . . H1c2-65 H 0.611921 0.40801 0.727683 Uiso 0 1 1 d . . . H1c2-66 H 0.607997 0.504206 0.757441 Uiso 0 1 1 d . . . H1c2-67 H 0.629893 0.605836 0.746979 Uiso 0 1 1 d . . . H1c2-68 H 0.593327 0.706626 0.736568 Uiso 0 1 1 d . . . H1c2-69 H 0.639049 0.803536 0.766282 Uiso 0 1 1 d . . . H1c2-70 H 0.591066 0.90846 0.721745 Uiso 0 1 1 d . . . H1c2-71 H 0.116889 0.057537 0.731997 Uiso 0 1 1 d . . . H1c2-72 H 0.10338 0.15481 0.752122 Uiso 0 1 1 d . . . H1c2-73 H 0.133463 0.255192 0.752501 Uiso 0 1 1 d . . . H1c2-74 H 0.091343 0.357213 0.731675 Uiso 0 1 1 d . . . H1c2-75 H 0.139148 0.453093 0.769807 Uiso 0 1 1 d . . . H1c2-76 H 0.092867 0.55869 0.720119 Uiso 0 1 1 d . . . H1c2-77 H 0.130645 0.65246 0.77387 Uiso 0 1 1 d . . . H1c2-78 H 0.107067 0.758384 0.724162 Uiso 0 1 1 d . . . H1c2-79 H 0.11289 0.85366 0.762331 Uiso 0 1 1 d . . . H1c2-80 H 0.1257 0.956472 0.741457 Uiso 0 1 1 d . . . H1c3-1 H 0.563691 0.071376 0.169553 Uiso 0 1 1 d . . . H1c3-2 H 0.557965 0.165833 0.138021 Uiso 0 1 1 d . . . H1c3-3 H 0.558167 0.274504 0.189423 Uiso 0 1 1 d . . . H1c3-4 H 0.563519 0.364013 0.125904 Uiso 0 1 1 d . . . H1c3-5 H 0.55342 0.474743 0.191962 Uiso 0 1 1 d . . . H1c3-6 H 0.566743 0.565393 0.133326 Uiso 0 1 1 d . . . H1c3-7 H 0.552205 0.671953 0.175697 Uiso 0 1 1 d . . . H1c3-8 H 0.565766 0.769172 0.155981 Uiso 0 1 1 d . . . H1c3-9 H 0.555227 0.867754 0.150069 Uiso 0 1 1 d . . . H1c3-10 H 0.561154 0.973157 0.180717 Uiso 0 1 1 d . . . H1c3-11 H 0.064693 0.014063 0.125923 Uiso 0 1 1 d . . . H1c3-12 H 0.052692 0.124271 0.189333 Uiso 0 1 1 d . . . H1c3-13 H 0.066916 0.216216 0.138168 Uiso 0 1 1 d . . . H1c3-14 H 0.052613 0.320903 0.169372 Uiso 0 1 1 d . . . H1c3-15 H 0.064838 0.42029 0.162834 Uiso 0 1 1 d . . . H1c3-16 H 0.056535 0.516737 0.14372 Uiso 0 1 1 d . . . H1c3-17 H 0.059664 0.623921 0.185604 Uiso 0 1 1 d . . . H1c3-18 H 0.062181 0.714189 0.127266 Uiso 0 1 1 d . . . H1c3-19 H 0.054398 0.825001 0.19326 Uiso 0 1 1 d . . . H1c3-20 H 0.066273 0.91474 0.129562 Uiso 0 1 1 d . . . H1c3-21 H 0.444681 0.067676 0.350419 Uiso 0 1 1 d . . . H1c3-22 H 0.438955 0.173219 0.318887 Uiso 0 1 1 d . . . H1c3-23 H 0.439157 0.264548 0.370289 Uiso 0 1 1 d . . . H1c3-24 H 0.444509 0.375039 0.30677 Uiso 0 1 1 d . . . H1c3-25 H 0.43441 0.46431 0.372828 Uiso 0 1 1 d . . . H1c3-26 H 0.447733 0.573659 0.314192 Uiso 0 1 1 d . . . H1c3-27 H 0.433195 0.667099 0.356563 Uiso 0 1 1 d . . . H1c3-28 H 0.446756 0.76988 0.336847 Uiso 0 1 1 d . . . H1c3-29 H 0.436217 0.871298 0.330935 Uiso 0 1 1 d . . . H1c3-30 H 0.442144 0.965896 0.361583 Uiso 0 1 1 d . . . H1c3-31 H 0.945683 0.024989 0.306789 Uiso 0 1 1 d . . . H1c3-32 H 0.933682 0.114782 0.370199 Uiso 0 1 1 d . . . H1c3-33 H 0.947906 0.222837 0.319034 Uiso 0 1 1 d . . . H1c3-34 H 0.933603 0.318149 0.350238 Uiso 0 1 1 d . . . H1c3-35 H 0.945828 0.418762 0.3437 Uiso 0 1 1 d . . . H1c3-36 H 0.937525 0.522316 0.324586 Uiso 0 1 1 d . . . H1c3-37 H 0.940654 0.615132 0.36647 Uiso 0 1 1 d . . . H1c3-38 H 0.943171 0.724863 0.308132 Uiso 0 1 1 d . . . H1c3-39 H 0.935388 0.814052 0.374126 Uiso 0 1 1 d . . . H1c3-40 H 0.947263 0.924313 0.310428 Uiso 0 1 1 d . . . H1c3-41 H 0.446696 0.030203 0.837354 Uiso 0 1 1 d . . . H1c3-42 H 0.433215 0.132826 0.856112 Uiso 0 1 1 d . . . H1c3-43 H 0.447757 0.226396 0.814517 Uiso 0 1 1 d . . . H1c3-44 H 0.434347 0.335663 0.872677 Uiso 0 1 1 d . . . H1c3-45 H 0.444603 0.424957 0.806723 Uiso 0 1 1 d . . . H1c3-46 H 0.439047 0.535488 0.870525 Uiso 0 1 1 d . . . H1c3-47 H 0.439064 0.62672 0.818497 Uiso 0 1 1 d . . . H1c3-48 H 0.444588 0.732403 0.850906 Uiso 0 1 1 d . . . H1c3-49 H 0.434356 0.830662 0.843003 Uiso 0 1 1 d . . . H1c3-50 H 0.447753 0.928198 0.825207 Uiso 0 1 1 d . . . H1c3-51 H 0.943275 0.075116 0.807984 Uiso 0 1 1 d . . . H1c3-52 H 0.940542 0.184918 0.866793 Uiso 0 1 1 d . . . H1c3-53 H 0.937628 0.277613 0.824137 Uiso 0 1 1 d . . . H1c3-54 H 0.94575 0.38132 0.844207 Uiso 0 1 1 d . . . H1c3-55 H 0.933645 0.48177 0.849749 Uiso 0 1 1 d . . . H1c3-56 H 0.947907 0.57723 0.819431 Uiso 0 1 1 d . . . H1c3-57 H 0.933639 0.685175 0.869953 Uiso 0 1 1 d . . . H1c3-58 H 0.945762 0.775024 0.806846 Uiso 0 1 1 d . . . H1c3-59 H 0.937612 0.885851 0.873022 Uiso 0 1 1 d . . . H1c3-60 H 0.94056 0.975981 0.813756 Uiso 0 1 1 d . . . H1c3-61 H 0.565706 0.030745 0.656488 Uiso 0 1 1 d . . . H1c3-62 H 0.552225 0.128122 0.675246 Uiso 0 1 1 d . . . H1c3-63 H 0.566767 0.234552 0.633651 Uiso 0 1 1 d . . . H1c3-64 H 0.553357 0.325285 0.691811 Uiso 0 1 1 d . . . H1c3-65 H 0.563613 0.435991 0.625857 Uiso 0 1 1 d . . . H1c3-66 H 0.558057 0.52546 0.689659 Uiso 0 1 1 d . . . H1c3-67 H 0.558074 0.634228 0.637631 Uiso 0 1 1 d . . . H1c3-68 H 0.563598 0.728545 0.67004 Uiso 0 1 1 d . . . H1c3-69 H 0.553366 0.830286 0.662137 Uiso 0 1 1 d . . . H1c3-70 H 0.566763 0.93275 0.644341 Uiso 0 1 1 d . . . H1c3-71 H 0.062285 0.085832 0.627118 Uiso 0 1 1 d . . . H1c3-72 H 0.059552 0.176029 0.685927 Uiso 0 1 1 d . . . H1c3-73 H 0.056638 0.283335 0.643271 Uiso 0 1 1 d . . . H1c3-74 H 0.06476 0.379628 0.663341 Uiso 0 1 1 d . . . H1c3-75 H 0.052655 0.479177 0.668883 Uiso 0 1 1 d . . . H1c3-76 H 0.066917 0.583717 0.638565 Uiso 0 1 1 d . . . H1c3-77 H 0.052649 0.675773 0.689087 Uiso 0 1 1 d . . . H1c3-78 H 0.064772 0.785924 0.62598 Uiso 0 1 1 d . . . H1c3-79 H 0.056622 0.875097 0.692156 Uiso 0 1 1 d . . . H1c3-80 H 0.059569 0.984967 0.63289 Uiso 0 1 1 d . . . H1c4-1 H 0.66642 0.089599 0.948173 Uiso 0 1 1 d . . . H1c4-2 H 0.636484 0.188931 0.936337 Uiso 0 1 1 d . . . H1c4-3 H 0.662291 0.290206 0.959644 Uiso 0 1 1 d . . . H1c4-4 H 0.644505 0.388515 0.928382 Uiso 0 1 1 d . . . H1c4-5 H 0.651588 0.490367 0.962885 Uiso 0 1 1 d . . . H1c4-6 H 0.656276 0.588634 0.930343 Uiso 0 1 1 d . . . H1c4-7 H 0.640524 0.689987 0.956016 Uiso 0 1 1 d . . . H1c4-8 H 0.664965 0.789218 0.941084 Uiso 0 1 1 d . . . H1c4-9 H 0.635521 0.889287 0.943023 Uiso 0 1 1 d . . . H1c4-10 H 0.665528 0.989929 0.954369 Uiso 0 1 1 d . . . H1c4-11 H 0.147469 0.038492 0.927875 Uiso 0 1 1 d . . . H1c4-12 H 0.148461 0.140316 0.962008 Uiso 0 1 1 d . . . H1c4-13 H 0.159094 0.238751 0.932471 Uiso 0 1 1 d . . . H1c4-14 H 0.13844 0.339821 0.952958 Uiso 0 1 1 d . . . H1c4-15 H 0.166001 0.439408 0.944611 Uiso 0 1 1 d . . . H1c4-16 H 0.135689 0.539102 0.939559 Uiso 0 1 1 d . . . H1c4-17 H 0.164181 0.640081 0.957248 Uiso 0 1 1 d . . . H1c4-18 H 0.141806 0.738577 0.92959 Uiso 0 1 1 d . . . H1c4-19 H 0.154689 0.840379 0.963046 Uiso 0 1 1 d . . . H1c4-20 H 0.15324 0.93855 0.928837 Uiso 0 1 1 d . . . H1c4-21 H 0.364488 0.089273 0.557239 Uiso 0 1 1 d . . . H1c4-22 H 0.334552 0.189941 0.545403 Uiso 0 1 1 d . . . H1c4-23 H 0.360359 0.288665 0.56871 Uiso 0 1 1 d . . . H1c4-24 H 0.342573 0.390356 0.537448 Uiso 0 1 1 d . . . H1c4-25 H 0.349656 0.488505 0.571951 Uiso 0 1 1 d . . . H1c4-26 H 0.354345 0.590237 0.539409 Uiso 0 1 1 d . . . H1c4-27 H 0.338592 0.688885 0.565082 Uiso 0 1 1 d . . . H1c4-28 H 0.363033 0.789653 0.55015 Uiso 0 1 1 d . . . H1c4-29 H 0.333589 0.889585 0.552089 Uiso 0 1 1 d . . . H1c4-30 H 0.363596 0.988943 0.563435 Uiso 0 1 1 d . . . H1c4-31 H 0.845537 0.04038 0.536941 Uiso 0 1 1 d . . . H1c4-32 H 0.846529 0.138555 0.571074 Uiso 0 1 1 d . . . H1c4-33 H 0.857163 0.24012 0.541537 Uiso 0 1 1 d . . . H1c4-34 H 0.836508 0.339051 0.562024 Uiso 0 1 1 d . . . H1c4-35 H 0.864069 0.439464 0.553677 Uiso 0 1 1 d . . . H1c4-36 H 0.833757 0.539769 0.548625 Uiso 0 1 1 d . . . H1c4-37 H 0.862249 0.638791 0.566314 Uiso 0 1 1 d . . . H1c4-38 H 0.839874 0.740295 0.538656 Uiso 0 1 1 d . . . H1c4-39 H 0.852757 0.838492 0.572112 Uiso 0 1 1 d . . . H1c4-40 H 0.851309 0.940321 0.537903 Uiso 0 1 1 d . . . H1c4-41 H 0.363131 0.010361 0.050408 Uiso 0 1 1 d . . . H1c4-42 H 0.338421 0.111104 0.064868 Uiso 0 1 1 d . . . H1c4-43 H 0.354563 0.20977 0.039547 Uiso 0 1 1 d . . . H1c4-44 H 0.349423 0.311493 0.07191 Uiso 0 1 1 d . . . H1c4-45 H 0.342786 0.409641 0.037385 Uiso 0 1 1 d . . . H1c4-46 H 0.360199 0.511343 0.068865 Uiso 0 1 1 d . . . H1c4-47 H 0.334636 0.610048 0.045177 Uiso 0 1 1 d . . . H1c4-48 H 0.364494 0.710741 0.057501 Uiso 0 1 1 d . . . H1c4-49 H 0.334843 0.810754 0.0584 Uiso 0 1 1 d . . . H1c4-50 H 0.359815 0.910037 0.044414 Uiso 0 1 1 d . . . H1c4-51 H 0.840063 0.0597 0.038543 Uiso 0 1 1 d . . . H1c4-52 H 0.862126 0.16122 0.06651 Uiso 0 1 1 d . . . H1c4-53 H 0.833795 0.260217 0.048376 Uiso 0 1 1 d . . . H1c4-54 H 0.864122 0.360551 0.053942 Uiso 0 1 1 d . . . H1c4-55 H 0.836372 0.460936 0.061783 Uiso 0 1 1 d . . . H1c4-56 H 0.85736 0.55989 0.041718 Uiso 0 1 1 d . . . H1c4-57 H 0.846299 0.66144 0.070982 Uiso 0 1 1 d . . . H1c4-58 H 0.845765 0.75962 0.036932 Uiso 0 1 1 d . . . H1c4-59 H 0.857814 0.861435 0.070633 Uiso 0 1 1 d . . . H1c4-60 H 0.836068 0.959899 0.042363 Uiso 0 1 1 d . . . H1c4-61 H 0.665062 0.010768 0.441342 Uiso 0 1 1 d . . . H1c4-62 H 0.640353 0.110025 0.455802 Uiso 0 1 1 d . . . H1c4-63 H 0.656495 0.211358 0.430481 Uiso 0 1 1 d . . . H1c4-64 H 0.651355 0.309636 0.462844 Uiso 0 1 1 d . . . H1c4-65 H 0.644718 0.411488 0.428319 Uiso 0 1 1 d . . . H1c4-66 H 0.662131 0.509786 0.459799 Uiso 0 1 1 d . . . H1c4-67 H 0.636568 0.611081 0.436111 Uiso 0 1 1 d . . . H1c4-68 H 0.666426 0.710387 0.448435 Uiso 0 1 1 d . . . H1c4-69 H 0.636775 0.810375 0.449334 Uiso 0 1 1 d . . . H1c4-70 H 0.661747 0.911092 0.435348 Uiso 0 1 1 d . . . H1c4-71 H 0.141995 0.061429 0.429477 Uiso 0 1 1 d . . . H1c4-72 H 0.164058 0.159909 0.457444 Uiso 0 1 1 d . . . H1c4-73 H 0.135727 0.260911 0.43931 Uiso 0 1 1 d . . . H1c4-74 H 0.166054 0.360578 0.444876 Uiso 0 1 1 d . . . H1c4-75 H 0.138304 0.460192 0.452717 Uiso 0 1 1 d . . . H1c4-76 H 0.159292 0.561239 0.432652 Uiso 0 1 1 d . . . H1c4-77 H 0.148231 0.659689 0.461916 Uiso 0 1 1 d . . . H1c4-78 H 0.147697 0.761508 0.427866 Uiso 0 1 1 d . . . H1c4-79 H 0.159746 0.859694 0.461567 Uiso 0 1 1 d . . . H1c4-80 H 0.137999 0.96123 0.433297 Uiso 0 1 1 d . . . H1c5-1 H 0.578274 0.066451 0.009033 Uiso 0 1 1 d . . . H1c5-2 H 0.579828 0.26881 0.029247 Uiso 0 1 1 d . . . H1c5-3 H 0.580047 0.470213 0.036313 Uiso 0 1 1 d . . . H1c5-4 H 0.578805 0.669845 0.026127 Uiso 0 1 1 d . . . H1c5-5 H 0.576822 0.867919 0.004604 Uiso 0 1 1 d . . . H1c5-6 H 0.579144 0.967622 0.019761 Uiso 0 1 1 d . . . H1c5-7 H 0.575883 0.166655 0.993025 Uiso 0 1 1 d . . . H1c5-8 H 0.574924 0.364621 0.978273 Uiso 0 1 1 d . . . H1c5-9 H 0.575477 0.564062 0.97996 Uiso 0 1 1 d . . . H1c5-10 H 0.577222 0.765302 0.997107 Uiso 0 1 1 d . . . H1c5-11 H 0.079849 0.120298 0.035256 Uiso 0 1 1 d . . . H1c5-12 H 0.078317 0.319461 0.02119 Uiso 0 1 1 d . . . H1c5-13 H 0.077752 0.415849 0.002996 Uiso 0 1 1 d . . . H1c5-14 H 0.079527 0.618238 0.02488 Uiso 0 1 1 d . . . H1c5-15 H 0.080142 0.820002 0.036149 Uiso 0 1 1 d . . . H1c5-16 H 0.074919 0.014302 0.976985 Uiso 0 1 1 d . . . H1c5-17 H 0.075848 0.214223 0.983201 Uiso 0 1 1 d . . . H1c5-18 H 0.076328 0.51729 0.998651 Uiso 0 1 1 d . . . H1c5-19 H 0.075035 0.715044 0.980723 Uiso 0 1 1 d . . . H1c5-20 H 0.075191 0.914028 0.977812 Uiso 0 1 1 d . . . H1c5-21 H 0.423216 0.067873 0.495845 Uiso 0 1 1 d . . . H1c5-22 H 0.420825 0.167669 0.479837 Uiso 0 1 1 d . . . H1c5-23 H 0.42477 0.265514 0.516059 Uiso 0 1 1 d . . . H1c5-24 H 0.419866 0.369703 0.465085 Uiso 0 1 1 d . . . H1c5-25 H 0.424989 0.464111 0.523125 Uiso 0 1 1 d . . . H1c5-26 H 0.420419 0.570263 0.466772 Uiso 0 1 1 d . . . H1c5-27 H 0.423747 0.664479 0.512939 Uiso 0 1 1 d . . . H1c5-28 H 0.422164 0.769022 0.483919 Uiso 0 1 1 d . . . H1c5-29 H 0.421764 0.866405 0.491416 Uiso 0 1 1 d . . . H1c5-30 H 0.424086 0.966702 0.506573 Uiso 0 1 1 d . . . H1c5-31 H 0.919861 0.020022 0.463797 Uiso 0 1 1 d . . . H1c5-32 H 0.924791 0.114026 0.522068 Uiso 0 1 1 d . . . H1c5-33 H 0.92079 0.220101 0.470013 Uiso 0 1 1 d . . . H1c5-34 H 0.923259 0.314863 0.508002 Uiso 0 1 1 d . . . H1c5-35 H 0.922694 0.418475 0.489808 Uiso 0 1 1 d . . . H1c5-36 H 0.92127 0.517034 0.485463 Uiso 0 1 1 d . . . H1c5-37 H 0.924469 0.616086 0.511692 Uiso 0 1 1 d . . . H1c5-38 H 0.919978 0.71928 0.467535 Uiso 0 1 1 d . . . H1c5-39 H 0.925084 0.814322 0.522961 Uiso 0 1 1 d . . . H1c5-40 H 0.920133 0.920296 0.464624 Uiso 0 1 1 d . . . H1c5-41 H 0.423712 0.135496 0.012598 Uiso 0 1 1 d . . . H1c5-42 H 0.424978 0.3359 0.023088 Uiso 0 1 1 d . . . H1c5-43 H 0.424789 0.534526 0.016349 Uiso 0 1 1 d . . . H1c5-44 H 0.4227 0.834621 0.002037 Uiso 0 1 1 d . . . H1c5-45 H 0.422203 0.031016 0.984346 Uiso 0 1 1 d . . . H1c5-46 H 0.420444 0.229745 0.966976 Uiso 0 1 1 d . . . H1c5-47 H 0.419862 0.430269 0.964948 Uiso 0 1 1 d . . . H1c5-48 H 0.420794 0.632285 0.979438 Uiso 0 1 1 d . . . H1c5-49 H 0.423254 0.732173 0.996292 Uiso 0 1 1 d . . . H1c5-50 H 0.421265 0.930206 0.97456 Uiso 0 1 1 d . . . H1c5-51 H 0.924494 0.183959 0.012044 Uiso 0 1 1 d . . . H1c5-52 H 0.923221 0.485105 0.007609 Uiso 0 1 1 d . . . H1c5-53 H 0.924772 0.685975 0.021942 Uiso 0 1 1 d . . . H1c5-54 H 0.924988 0.885025 0.019711 Uiso 0 1 1 d . . . H1c5-55 H 0.919966 0.080685 0.967315 Uiso 0 1 1 d . . . H1c5-56 H 0.921235 0.282919 0.985031 Uiso 0 1 1 d . . . H1c5-57 H 0.922734 0.381569 0.990255 Uiso 0 1 1 d . . . H1c5-58 H 0.920821 0.579915 0.970294 Uiso 0 1 1 d . . . H1c5-59 H 0.919865 0.779959 0.963749 Uiso 0 1 1 d . . . H1c5-60 H 0.920423 0.981673 0.974419 Uiso 0 1 1 d . . . H1c5-61 H 0.577261 0.03466 0.497534 Uiso 0 1 1 d . . . H1c5-62 H 0.57877 0.13018 0.525786 Uiso 0 1 1 d . . . H1c5-63 H 0.575502 0.235931 0.480164 Uiso 0 1 1 d . . . H1c5-64 H 0.580036 0.329776 0.536276 Uiso 0 1 1 d . . . H1c5-65 H 0.57492 0.435407 0.478136 Uiso 0 1 1 d . . . H1c5-66 H 0.579847 0.53115 0.529537 Uiso 0 1 1 d . . . H1c5-67 H 0.575852 0.633391 0.492626 Uiso 0 1 1 d . . . H1c5-68 H 0.578312 0.733503 0.50948 Uiso 0 1 1 d . . . H1c5-69 H 0.577758 0.831055 0.515225 Uiso 0 1 1 d . . . H1c5-70 H 0.576323 0.93547 0.487748 Uiso 0 1 1 d . . . H1c5-71 H 0.075024 0.084991 0.480503 Uiso 0 1 1 d . . . H1c5-72 H 0.079552 0.181717 0.525232 Uiso 0 1 1 d . . . H1c5-73 H 0.076293 0.282757 0.498219 Uiso 0 1 1 d . . . H1c5-74 H 0.077792 0.384107 0.503443 Uiso 0 1 1 d . . . H1c5-75 H 0.078279 0.480571 0.520797 Uiso 0 1 1 d . . . H1c5-76 H 0.075879 0.585761 0.483482 Uiso 0 1 1 d . . . H1c5-77 H 0.07983 0.679701 0.53513 Uiso 0 1 1 d . . . H1c5-78 H 0.074923 0.785717 0.476937 Uiso 0 1 1 d . . . H1c5-79 H 0.080046 0.880651 0.532899 Uiso 0 1 1 d . . . H1c5-80 H 0.075481 0.984003 0.487607 Uiso 0 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 I1-1 I 0.03872 0.044203 0.04786 0.000046 0.015669 0.005768 I1-2 I 0.03872 0.044203 0.04786 0.000046 0.015669 0.005768 I1-3 I 0.03872 0.044203 0.04786 0.000046 0.015669 0.005768 I1-4 I 0.03872 0.044203 0.04786 0.000046 0.015669 0.005768 I1-5 I 0.03872 0.044203 0.04786 0.000046 0.015669 0.005768 I1-6 I 0.03872 0.044203 0.04786 0.000046 0.015669 0.005768 I1-7 I 0.03872 0.044203 0.04786 0.000046 0.015669 0.005768 I1-8 I 0.03872 0.044203 0.04786 0.000046 0.015669 0.005768 I1-9 I 0.03872 0.044203 0.04786 0.000046 0.015669 0.005768 I1-10 I 0.03872 0.044203 0.04786 0.000046 0.015669 0.005768 I1-11 I 0.03872 0.044203 0.04786 0.000046 0.015669 0.005768 I1-12 I 0.03872 0.044203 0.04786 0.000046 0.015669 0.005768 I1-13 I 0.03872 0.044203 0.04786 0.000046 0.015669 0.005768 I1-14 I 0.03872 0.044203 0.04786 0.000046 0.015669 0.005768 I1-15 I 0.03872 0.044203 0.04786 0.000046 0.015669 0.005768 I1-16 I 0.03872 0.044203 0.04786 0.000046 0.015669 0.005768 I1-17 I 0.03872 0.044203 0.04786 0.000046 0.015669 0.005768 I1-18 I 0.03872 0.044203 0.04786 0.000046 0.015669 0.005768 I1-19 I 0.03872 0.044203 0.04786 0.000046 0.015669 0.005768 I1-20 I 0.03872 0.044203 0.04786 0.000046 0.015669 0.005768 I1-21 I 0.03872 0.044203 0.04786 -0.000046 0.015669 -0.005768 I1-22 I 0.03872 0.044203 0.04786 -0.000046 0.015669 -0.005768 I1-23 I 0.03872 0.044203 0.04786 -0.000046 0.015669 -0.005768 I1-24 I 0.03872 0.044203 0.04786 -0.000046 0.015669 -0.005768 I1-25 I 0.03872 0.044203 0.04786 -0.000046 0.015669 -0.005768 I1-26 I 0.03872 0.044203 0.04786 -0.000046 0.015669 -0.005768 I1-27 I 0.03872 0.044203 0.04786 -0.000046 0.015669 -0.005768 I1-28 I 0.03872 0.044203 0.04786 -0.000046 0.015669 -0.005768 I1-29 I 0.03872 0.044203 0.04786 -0.000046 0.015669 -0.005768 I1-30 I 0.03872 0.044203 0.04786 -0.000046 0.015669 -0.005768 I1-31 I 0.03872 0.044203 0.04786 -0.000046 0.015669 -0.005768 I1-32 I 0.03872 0.044203 0.04786 -0.000046 0.015669 -0.005768 I1-33 I 0.03872 0.044203 0.04786 -0.000046 0.015669 -0.005768 I1-34 I 0.03872 0.044203 0.04786 -0.000046 0.015669 -0.005768 I1-35 I 0.03872 0.044203 0.04786 -0.000046 0.015669 -0.005768 I1-36 I 0.03872 0.044203 0.04786 -0.000046 0.015669 -0.005768 I1-37 I 0.03872 0.044203 0.04786 -0.000046 0.015669 -0.005768 I1-38 I 0.03872 0.044203 0.04786 -0.000046 0.015669 -0.005768 I1-39 I 0.03872 0.044203 0.04786 -0.000046 0.015669 -0.005768 I1-40 I 0.03872 0.044203 0.04786 -0.000046 0.015669 -0.005768 N1-1 N 0.038994 0.046445 0.050282 0.001141 0.014653 0.009033 N1-2 N 0.038994 0.046445 0.050282 0.001141 0.014653 0.009033 N1-3 N 0.038994 0.046445 0.050282 0.001141 0.014653 0.009033 N1-4 N 0.038994 0.046445 0.050282 0.001141 0.014653 0.009033 N1-5 N 0.038994 0.046445 0.050282 0.001141 0.014653 0.009033 N1-6 N 0.038994 0.046445 0.050282 0.001141 0.014653 0.009033 N1-7 N 0.038994 0.046445 0.050282 0.001141 0.014653 0.009033 N1-8 N 0.038994 0.046445 0.050282 0.001141 0.014653 0.009033 N1-9 N 0.038994 0.046445 0.050282 0.001141 0.014653 0.009033 N1-10 N 0.038994 0.046445 0.050282 0.001141 0.014653 0.009033 N1-11 N 0.038994 0.046445 0.050282 0.001141 0.014653 0.009033 N1-12 N 0.038994 0.046445 0.050282 0.001141 0.014653 0.009033 N1-13 N 0.038994 0.046445 0.050282 0.001141 0.014653 0.009033 N1-14 N 0.038994 0.046445 0.050282 0.001141 0.014653 0.009033 N1-15 N 0.038994 0.046445 0.050282 0.001141 0.014653 0.009033 N1-16 N 0.038994 0.046445 0.050282 0.001141 0.014653 0.009033 N1-17 N 0.038994 0.046445 0.050282 0.001141 0.014653 0.009033 N1-18 N 0.038994 0.046445 0.050282 0.001141 0.014653 0.009033 N1-19 N 0.038994 0.046445 0.050282 0.001141 0.014653 0.009033 N1-20 N 0.038994 0.046445 0.050282 0.001141 0.014653 0.009033 N1-21 N 0.038994 0.046445 0.050282 -0.001141 0.014653 -0.009033 N1-22 N 0.038994 0.046445 0.050282 -0.001141 0.014653 -0.009033 N1-23 N 0.038994 0.046445 0.050282 -0.001141 0.014653 -0.009033 N1-24 N 0.038994 0.046445 0.050282 -0.001141 0.014653 -0.009033 N1-25 N 0.038994 0.046445 0.050282 -0.001141 0.014653 -0.009033 N1-26 N 0.038994 0.046445 0.050282 -0.001141 0.014653 -0.009033 N1-27 N 0.038994 0.046445 0.050282 -0.001141 0.014653 -0.009033 N1-28 N 0.038994 0.046445 0.050282 -0.001141 0.014653 -0.009033 N1-29 N 0.038994 0.046445 0.050282 -0.001141 0.014653 -0.009033 N1-30 N 0.038994 0.046445 0.050282 -0.001141 0.014653 -0.009033 N1-31 N 0.038994 0.046445 0.050282 -0.001141 0.014653 -0.009033 N1-32 N 0.038994 0.046445 0.050282 -0.001141 0.014653 -0.009033 N1-33 N 0.038994 0.046445 0.050282 -0.001141 0.014653 -0.009033 N1-34 N 0.038994 0.046445 0.050282 -0.001141 0.014653 -0.009033 N1-35 N 0.038994 0.046445 0.050282 -0.001141 0.014653 -0.009033 N1-36 N 0.038994 0.046445 0.050282 -0.001141 0.014653 -0.009033 N1-37 N 0.038994 0.046445 0.050282 -0.001141 0.014653 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C1-53 C 0.061546 0.057335 0.055764 -0.001826 0.020905 0.005931 C1-54 C 0.061546 0.057335 0.055764 -0.001826 0.020905 0.005931 C1-55 C 0.061546 0.057335 0.055764 -0.001826 0.020905 0.005931 C1-56 C 0.061546 0.057335 0.055764 -0.001826 0.020905 0.005931 C1-57 C 0.061546 0.057335 0.055764 -0.001826 0.020905 0.005931 C1-58 C 0.061546 0.057335 0.055764 -0.001826 0.020905 0.005931 C1-59 C 0.061546 0.057335 0.055764 -0.001826 0.020905 0.005931 C1-60 C 0.061546 0.057335 0.055764 -0.001826 0.020905 0.005931 C1-61 C 0.061546 0.057335 0.055764 0.001826 0.020905 -0.005931 C1-62 C 0.061546 0.057335 0.055764 0.001826 0.020905 -0.005931 C1-63 C 0.061546 0.057335 0.055764 0.001826 0.020905 -0.005931 C1-64 C 0.061546 0.057335 0.055764 0.001826 0.020905 -0.005931 C1-65 C 0.061546 0.057335 0.055764 0.001826 0.020905 -0.005931 C1-66 C 0.061546 0.057335 0.055764 0.001826 0.020905 -0.005931 C1-67 C 0.061546 0.057335 0.055764 0.001826 0.020905 -0.005931 C1-68 C 0.061546 0.057335 0.055764 0.001826 0.020905 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0.021378 0.017413 C2-5 C 0.057934 0.081038 0.059684 -0.001781 0.021378 0.017413 C2-6 C 0.057934 0.081038 0.059684 -0.001781 0.021378 0.017413 C2-7 C 0.057934 0.081038 0.059684 -0.001781 0.021378 0.017413 C2-8 C 0.057934 0.081038 0.059684 -0.001781 0.021378 0.017413 C2-9 C 0.057934 0.081038 0.059684 -0.001781 0.021378 0.017413 C2-10 C 0.057934 0.081038 0.059684 -0.001781 0.021378 0.017413 C2-11 C 0.057934 0.081038 0.059684 -0.001781 0.021378 0.017413 C2-12 C 0.057934 0.081038 0.059684 -0.001781 0.021378 0.017413 C2-13 C 0.057934 0.081038 0.059684 -0.001781 0.021378 0.017413 C2-14 C 0.057934 0.081038 0.059684 -0.001781 0.021378 0.017413 C2-15 C 0.057934 0.081038 0.059684 -0.001781 0.021378 0.017413 C2-16 C 0.057934 0.081038 0.059684 -0.001781 0.021378 0.017413 C2-17 C 0.057934 0.081038 0.059684 -0.001781 0.021378 0.017413 C2-18 C 0.057934 0.081038 0.059684 -0.001781 0.021378 0.017413 C2-19 C 0.057934 0.081038 0.059684 -0.001781 0.021378 0.017413 C2-20 C 0.057934 0.081038 0.059684 -0.001781 0.021378 0.017413 C2-21 C 0.057934 0.081038 0.059684 0.001781 0.021378 -0.017413 C2-22 C 0.057934 0.081038 0.059684 0.001781 0.021378 -0.017413 C2-23 C 0.057934 0.081038 0.059684 0.001781 0.021378 -0.017413 C2-24 C 0.057934 0.081038 0.059684 0.001781 0.021378 -0.017413 C2-25 C 0.057934 0.081038 0.059684 0.001781 0.021378 -0.017413 C2-26 C 0.057934 0.081038 0.059684 0.001781 0.021378 -0.017413 C2-27 C 0.057934 0.081038 0.059684 0.001781 0.021378 -0.017413 C2-28 C 0.057934 0.081038 0.059684 0.001781 0.021378 -0.017413 C2-29 C 0.057934 0.081038 0.059684 0.001781 0.021378 -0.017413 C2-30 C 0.057934 0.081038 0.059684 0.001781 0.021378 -0.017413 C2-31 C 0.057934 0.081038 0.059684 0.001781 0.021378 -0.017413 C2-32 C 0.057934 0.081038 0.059684 0.001781 0.021378 -0.017413 C2-33 C 0.057934 0.081038 0.059684 0.001781 0.021378 -0.017413 C2-34 C 0.057934 0.081038 0.059684 0.001781 0.021378 -0.017413 C2-35 C 0.057934 0.081038 0.059684 0.001781 0.021378 -0.017413 C2-36 C 0.057934 0.081038 0.059684 0.001781 0.021378 -0.017413 C2-37 C 0.057934 0.081038 0.059684 0.001781 0.021378 -0.017413 C2-38 C 0.057934 0.081038 0.059684 0.001781 0.021378 -0.017413 C2-39 C 0.057934 0.081038 0.059684 0.001781 0.021378 -0.017413 C2-40 C 0.057934 0.081038 0.059684 0.001781 0.021378 -0.017413 C2-41 C 0.057934 0.081038 0.059684 -0.001781 0.021378 0.017413 C2-42 C 0.057934 0.081038 0.059684 -0.001781 0.021378 0.017413 C2-43 C 0.057934 0.081038 0.059684 -0.001781 0.021378 0.017413 C2-44 C 0.057934 0.081038 0.059684 -0.001781 0.021378 0.017413 C2-45 C 0.057934 0.081038 0.059684 -0.001781 0.021378 0.017413 C2-46 C 0.057934 0.081038 0.059684 -0.001781 0.021378 0.017413 C2-47 C 0.057934 0.081038 0.059684 -0.001781 0.021378 0.017413 C2-48 C 0.057934 0.081038 0.059684 -0.001781 0.021378 0.017413 C2-49 C 0.057934 0.081038 0.059684 -0.001781 0.021378 0.017413 C2-50 C 0.057934 0.081038 0.059684 -0.001781 0.021378 0.017413 C2-51 C 0.057934 0.081038 0.059684 -0.001781 0.021378 0.017413 C2-52 C 0.057934 0.081038 0.059684 -0.001781 0.021378 0.017413 C2-53 C 0.057934 0.081038 0.059684 -0.001781 0.021378 0.017413 C2-54 C 0.057934 0.081038 0.059684 -0.001781 0.021378 0.017413 C2-55 C 0.057934 0.081038 0.059684 -0.001781 0.021378 0.017413 C2-56 C 0.057934 0.081038 0.059684 -0.001781 0.021378 0.017413 C2-57 C 0.057934 0.081038 0.059684 -0.001781 0.021378 0.017413 C2-58 C 0.057934 0.081038 0.059684 -0.001781 0.021378 0.017413 C2-59 C 0.057934 0.081038 0.059684 -0.001781 0.021378 0.017413 C2-60 C 0.057934 0.081038 0.059684 -0.001781 0.021378 0.017413 C2-61 C 0.057934 0.081038 0.059684 0.001781 0.021378 -0.017413 C2-62 C 0.057934 0.081038 0.059684 0.001781 0.021378 -0.017413 C2-63 C 0.057934 0.081038 0.059684 0.001781 0.021378 -0.017413 C2-64 C 0.057934 0.081038 0.059684 0.001781 0.021378 -0.017413 C2-65 C 0.057934 0.081038 0.059684 0.001781 0.021378 -0.017413 C2-66 C 0.057934 0.081038 0.059684 0.001781 0.021378 -0.017413 C2-67 C 0.057934 0.081038 0.059684 0.001781 0.021378 -0.017413 C2-68 C 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0.000137 0.015638 0.028623 C3-53 C 0.04493 0.063741 0.086743 0.000137 0.015638 0.028623 C3-54 C 0.04493 0.063741 0.086743 0.000137 0.015638 0.028623 C3-55 C 0.04493 0.063741 0.086743 0.000137 0.015638 0.028623 C3-56 C 0.04493 0.063741 0.086743 0.000137 0.015638 0.028623 C3-57 C 0.04493 0.063741 0.086743 0.000137 0.015638 0.028623 C3-58 C 0.04493 0.063741 0.086743 0.000137 0.015638 0.028623 C3-59 C 0.04493 0.063741 0.086743 0.000137 0.015638 0.028623 C3-60 C 0.04493 0.063741 0.086743 0.000137 0.015638 0.028623 C3-61 C 0.04493 0.063741 0.086743 -0.000137 0.015638 -0.028623 C3-62 C 0.04493 0.063741 0.086743 -0.000137 0.015638 -0.028623 C3-63 C 0.04493 0.063741 0.086743 -0.000137 0.015638 -0.028623 C3-64 C 0.04493 0.063741 0.086743 -0.000137 0.015638 -0.028623 C3-65 C 0.04493 0.063741 0.086743 -0.000137 0.015638 -0.028623 C3-66 C 0.04493 0.063741 0.086743 -0.000137 0.015638 -0.028623 C3-67 C 0.04493 0.063741 0.086743 -0.000137 0.015638 -0.028623 C3-68 C 0.04493 0.063741 0.086743 -0.000137 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0.135811 0.082851 0.046892 0.048621 0.03684 F3-28 F 0.114814 0.135811 0.082851 0.046892 0.048621 0.03684 F3-29 F 0.114814 0.135811 0.082851 0.046892 0.048621 0.03684 F3-30 F 0.114814 0.135811 0.082851 0.046892 0.048621 0.03684 F3-31 F 0.114814 0.135811 0.082851 -0.046892 0.048621 -0.03684 F3-32 F 0.114814 0.135811 0.082851 -0.046892 0.048621 -0.03684 F3-33 F 0.114814 0.135811 0.082851 -0.046892 0.048621 -0.03684 F3-34 F 0.114814 0.135811 0.082851 -0.046892 0.048621 -0.03684 F3-35 F 0.114814 0.135811 0.082851 -0.046892 0.048621 -0.03684 F3-36 F 0.114814 0.135811 0.082851 -0.046892 0.048621 -0.03684 F3-37 F 0.114814 0.135811 0.082851 -0.046892 0.048621 -0.03684 F3-38 F 0.114814 0.135811 0.082851 -0.046892 0.048621 -0.03684 F3-39 F 0.114814 0.135811 0.082851 -0.046892 0.048621 -0.03684 F3-40 F 0.114814 0.135811 0.082851 -0.046892 0.048621 -0.03684 F4-1 F 0.058285 0.167201 0.098059 0.020638 0.007765 -0.028025 F4-2 F 0.058285 0.167201 0.098059 0.020638 0.007765 -0.028025 F4-3 F 0.058285 0.167201 0.098059 0.020638 0.007765 -0.028025 F4-4 F 0.058285 0.167201 0.098059 0.020638 0.007765 -0.028025 F4-5 F 0.058285 0.167201 0.098059 0.020638 0.007765 -0.028025 F4-6 F 0.058285 0.167201 0.098059 0.020638 0.007765 -0.028025 F4-7 F 0.058285 0.167201 0.098059 0.020638 0.007765 -0.028025 F4-8 F 0.058285 0.167201 0.098059 0.020638 0.007765 -0.028025 F4-9 F 0.058285 0.167201 0.098059 0.020638 0.007765 -0.028025 F4-10 F 0.058285 0.167201 0.098059 -0.020638 0.007765 0.028025 F4-11 F 0.058285 0.167201 0.098059 -0.020638 0.007765 0.028025 F4-12 F 0.058285 0.167201 0.098059 -0.020638 0.007765 0.028025 F4-13 F 0.058285 0.167201 0.098059 -0.020638 0.007765 0.028025 F4-14 F 0.058285 0.167201 0.098059 -0.020638 0.007765 0.028025 F4-15 F 0.058285 0.167201 0.098059 -0.020638 0.007765 0.028025 F4-16 F 0.058285 0.167201 0.098059 -0.020638 0.007765 0.028025 F4-17 F 0.058285 0.167201 0.098059 -0.020638 0.007765 0.028025 F4-18 F 0.058285 0.167201 0.098059 -0.020638 0.007765 0.028025 F4-19 F 0.058285 0.167201 0.098059 -0.020638 0.007765 0.028025 F4-20 F 0.058285 0.167201 0.098059 -0.020638 0.007765 0.028025 F4-21 F 0.058285 0.167201 0.098059 0.020638 0.007765 -0.028025 F4-22 F 0.058285 0.167201 0.098059 0.020638 0.007765 -0.028025 F4-23 F 0.058285 0.167201 0.098059 0.020638 0.007765 -0.028025 F4-24 F 0.058285 0.167201 0.098059 0.020638 0.007765 -0.028025 F4-25 F 0.058285 0.167201 0.098059 0.020638 0.007765 -0.028025 F4-26 F 0.058285 0.167201 0.098059 0.020638 0.007765 -0.028025 F4-27 F 0.058285 0.167201 0.098059 0.020638 0.007765 -0.028025 F4-28 F 0.058285 0.167201 0.098059 0.020638 0.007765 -0.028025 F4-29 F 0.058285 0.167201 0.098059 0.020638 0.007765 -0.028025 F4-30 F 0.058285 0.167201 0.098059 0.020638 0.007765 -0.028025 F4-31 F 0.058285 0.167201 0.098059 -0.020638 0.007765 0.028025 F4-32 F 0.058285 0.167201 0.098059 -0.020638 0.007765 0.028025 F4-33 F 0.058285 0.167201 0.098059 -0.020638 0.007765 0.028025 F4-34 F 0.058285 0.167201 0.098059 -0.020638 0.007765 0.028025 F4-35 F 0.058285 0.167201 0.098059 -0.020638 0.007765 0.028025 F4-36 F 0.058285 0.167201 0.098059 -0.020638 0.007765 0.028025 F4-37 F 0.058285 0.167201 0.098059 -0.020638 0.007765 0.028025 F4-38 F 0.058285 0.167201 0.098059 -0.020638 0.007765 0.028025 F4-39 F 0.058285 0.167201 0.098059 -0.020638 0.007765 0.028025 F4-40 F 0.058285 0.167201 0.098059 -0.020638 0.007765 0.028025 #============================================================================== data_IPy2BF4-210K-modulated #============================================================================== _audit_creation_method 'Jana2006 Version : 19/05/2014' _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_sum 'C10 H10 B1 F4 I1 N2' _chemical_formula_moiety 'C10 H10 I N2, B F4' _chemical_formula_weight 371.9 _chemical_melting_point ? _chemical_compound_source ? _chemical_absolute_configuration ? _space_group_crystal_system monoclinic _space_group_ssg_name 'C2/c(0\b0)s0' loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,x2,-x3+1/2,x4+1/2 3 -x1,-x2,-x3,-x4 4 x1,-x2,x3+1/2,-x4+1/2 5 x1+1/2,x2+1/2,x3,x4 6 -x1+1/2,x2+1/2,-x3+1/2,x4+1/2 7 -x1+1/2,-x2+1/2,-x3,-x4 8 x1+1/2,-x2+1/2,x3+1/2,-x4+1/2 _cell_length_a 12.3353(13) _cell_length_b 7.9515(8) _cell_length_c 14.7011(16) _cell_angle_alpha 90 _cell_angle_beta 113.236(10) _cell_angle_gamma 90 _cell_volume 1325.0(3) _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.000000 0.562200 0.000000 _cell_formula_units_Z 4 _cell_measurement_reflns_used 2739 _cell_measurement_theta_min 3.04 _cell_measurement_theta_max 30.58 _cell_measurement_temperature 210.01(10) _exptl_crystal_type_of_structure mod _exptl_crystal_density_diffrn 1.8638 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 712 _exptl_absorpt_coefficient_mu 2.446 _exptl_crystal_description 'block' _exptl_crystal_colour 'clear_pale_colourless' _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.05 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_process_details ;CrysAlisPro, Agilent Technologies, Version 1.171.36.8 (release 13-04-2012 CrysAlis171 .NET) (compiled Apr 13 2012,18:42:44) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_absorpt_correction_T_min 0.787 _exptl_absorpt_correction_T_max 1 _exptl_special_details ? _diffrn_ambient_temperature 210.01 _diffrn_radiation_type 'Mo K\a' _diffrn_source 'SuperNova (Mo) X-ray Source' _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_monochromator 'mirror' _diffrn_measurement_device 'four-cycle diffractometer' _diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, Atlas' _diffrn_detector CCD _diffrn_detector_area_resol_mean 10.5035 _diffrn_measurement_method '\w scans' _diffrn_reflns_number 19088 _diffrn_reflns_theta_min 3.05 _diffrn_reflns_theta_max 30.64 _diffrn_reflns_theta_full 28.67 _diffrn_measured_fraction_theta_max 0.89 _diffrn_measured_fraction_theta_full 0.98 _diffrn_reflns_av_R_equivalents 0.0433 _diffrn_reflns_av_unetI/netI 0.0678 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_index_m_1_min -1 _diffrn_reflns_limit_index_m_1_max 1 _diffrn_reflns_reduction_process ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_radiation_probe x-ray _refine_special_details ;Iodine and pyridine are refined with postional modulation, whereas the BF~4~^-^ anion is refined with occupational modulation, but not using a crenel function as this gave a worse refinement. Distance restrains has been used for the boron - flourine distances. In general there were only used one modulation parameter per atom as we only observe first order satellittes. ; _reflns_number_total 5442 _reflns_number_gt 1670 _reflns_threshold_expression 'I>3\s(I)' _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0386 _refine_ls_wR_factor_gt 0.0873 _refine_ls_R_factor_all 0.1488 _refine_ls_wR_factor_ref 0.1331 _refine_ls_goodness_of_fit_ref 1.20 _refine_ls_goodness_of_fit_gt 1.48 _refine_ls_restrained_S_gt ? _refine_ls_restrained_S_all ? _refine_ls_number_reflns 5442 _refine_ls_number_parameters 196 _refine_ls_number_restraints 6 _refine_ls_number_constraints 9 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w=1/(\s^2^(I)+0.0004I^2^)' _refine_ls_hydrogen_treatment 'constr' _refine_ls_shift/su_max 0.0005 _refine_ls_shift/su_mean 0.0001 _refine_diff_density_max 7.73 _refine_diff_density_min -7.97 _refine_ls_extinction_method 'none' _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_abs_structure_Rogers ? loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0.0033 0.0016 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' B 0.0013 0.0007 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' F 0.0171 0.0103 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' I -0.4742 1.8119 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' N 0.0061 0.0033 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' _computing_data_collection ;CrysAlisPro, Agilent Technologies, Version 1.171.36.8 (release 13-04-2012 CrysAlis171 .NET) (compiled Apr 13 2012,18:42:44) ; _computing_cell_refinement ;CrysAlisPro, Agilent Technologies, Version 1.171.36.8 (release 13-04-2012 CrysAlis171 .NET) (compiled Apr 13 2012,18:42:44) ; _computing_data_reduction ;CrysAlisPro, Agilent Technologies, Version 1.171.36.8 (release 13-04-2012 CrysAlis171 .NET) (compiled Apr 13 2012,18:42:44) ; _computing_structure_solution 'Superflip (Palatinus et al. 2007)' _computing_structure_refinement 'Jana2006 (Petricek et al. 2006)' _computing_molecular_graphics 'Diamond3 (Brandenburg et al. 2005)' _computing_publication_material 'Jana2006 (Petricek et al. 2006)' loop_ _restr_distance_atom_site_label_1 _restr_distance_site_symmetry_1 _restr_distance_atom_site_label_2 _restr_distance_site_symmetry_2 _restr_distance_target _restr_distance_target_weight_param B1 . F1 . -999 0.01 B1 . F1 2_7565 -999 0.01 B1 . F2 1_6555 -999 0.01 B1 . F3 2_7565 -999 0.01 B1 . F4 . -999 0.01 B1 . F4 2_7565 -999 0.01 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_disorder_assembly _atom_site_disorder_group I1 I 0.75 0.25 0 Uani 0.04408(16) 4 1 d . . . N1 N 0.6767(3) 0.0378(4) 0.0607(2) Uani 0.0461(14) 8 1 d . . . C1 C 0.6674(4) 0.0550(6) 0.1473(3) Uani 0.059(2) 8 1 d . . . C2 C 0.6262(4) -0.0756(8) 0.1872(4) Uani 0.067(3) 8 1 d . . . C3 C 0.5939(4) -0.2226(8) 0.1353(5) Uani 0.068(3) 8 1 d . . . C4 C 0.6441(4) -0.1059(6) 0.0103(4) Uani 0.057(2) 8 1 d . . . C5 C 0.6022(5) -0.2390(7) 0.0461(5) Uani 0.065(3) 8 1 d . . . F1 F 1.0206(7) 0.0134(8) 0.7870(5) Uani 0.172(6) 8 0.5 d . . . F2 F 0.0483(5) 0.0960(6) 0.6550(4) Uani 0.101(3) 8 0.5 d . . . B1 B 1.0109(10) 0.1418(11) 0.7275(7) Uani 0.063(5) 8 0.5 d . . . F3 F 0.9184(5) 0.2701(8) 0.7201(5) Uani 0.108(3) 8 0.5 d . . . F4 F 0.9010(5) 0.2059(9) 0.6845(5) Uani 0.115(3) 8 0.5 d . . . H1c1 H 0.689476 0.159192 0.182502 Uiso 0.046(11) 8 1 d . . . H1c2 H 0.615(4) -0.056(6) 0.247(3) Uiso 0.078(16) 8 1 d . . . H1c3 H 0.560(4) -0.305(6) 0.160(3) Uiso 0.064(15) 8 1 d . . . H1c4 H 0.651(3) -0.106(5) -0.055(3) Uiso 0.049(11) 8 1 d . . . H1c5 H 0.578(4) -0.328(6) 0.007(3) Uiso 0.063(16) 8 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 I1 I 0.0387(2) 0.0443(2) 0.0479(2) 0.00002(17) 0.01567(18) 0.00577(16) N1 N 0.0390(19) 0.046(2) 0.050(2) 0.0011(16) 0.0147(17) 0.0090(16) C1 C 0.062(3) 0.057(3) 0.056(3) -0.002(2) 0.021(3) 0.006(2) C2 C 0.058(3) 0.081(4) 0.060(4) -0.002(3) 0.021(3) 0.017(3) C3 C 0.045(3) 0.064(4) 0.087(5) 0.000(3) 0.016(3) 0.029(4) C4 C 0.051(3) 0.054(3) 0.062(3) 0.001(2) 0.018(3) 0.004(2) C5 C 0.053(3) 0.048(3) 0.084(5) -0.006(3) 0.014(3) 0.001(3) F1 F 0.294(9) 0.115(5) 0.171(8) 0.047(6) 0.161(7) 0.083(5) F2 F 0.165(5) 0.067(3) 0.098(4) 0.008(3) 0.082(4) -0.007(3) B1 B 0.085(8) 0.045(5) 0.070(7) -0.008(5) 0.042(6) -0.003(4) F3 F 0.115(5) 0.136(6) 0.083(4) 0.047(4) 0.049(4) 0.037(4) F4 F 0.058(4) 0.167(6) 0.098(5) 0.021(4) 0.008(3) -0.028(4) loop_ _atom_site_Fourier_wave_vector_seq_id _jana_atom_site_Fourier_wave_vector_q1_coeff 1 1 loop_ _jana_atom_site_occ_Fourier_absolute_site_label _jana_atom_site_occ_Fourier_absolute F1 0.5 F2 0.5 B1 0.5 F3 0.5 F4 0.5 loop_ _atom_site_occ_Fourier_id _atom_site_occ_Fourier_atom_site_label _atom_site_occ_Fourier_wave_vector_seq_id F1o1 F1 1 F2o1 F2 1 B1o1 B1 1 F3o1 F3 1 F4o1 F4 1 loop_ _atom_site_occ_Fourier_param_id _atom_site_occ_Fourier_param_cos _atom_site_occ_Fourier_param_sin F1o1 0.502(13) -0.051(8) F2o1 0.493(6) 0.120(6) B1o1 0.48(2) 0.209(16) F3o1 -0.427(13) -0.279(10) F4o1 0.458(14) 0.193(9) loop_ _atom_site_displace_Fourier_id _atom_site_displace_Fourier_atom_site_label _atom_site_displace_Fourier_axis _atom_site_displace_Fourier_wave_vector_seq_id I1x1 I1 x 1 I1y1 I1 y 1 I1z1 I1 z 1 N1x1 N1 x 1 N1y1 N1 y 1 N1z1 N1 z 1 C1x1 C1 x 1 C1y1 C1 y 1 C1z1 C1 z 1 C2x1 C2 x 1 C2y1 C2 y 1 C2z1 C2 z 1 C3x1 C3 x 1 C3y1 C3 y 1 C3z1 C3 z 1 C4x1 C4 x 1 C4y1 C4 y 1 C4z1 C4 z 1 C5x1 C5 x 1 C5y1 C5 y 1 C5z1 C5 z 1 H1c1x1 H1c1 x 1 H1c1y1 H1c1 y 1 H1c1z1 H1c1 z 1 H1c2x1 H1c2 x 1 H1c2y1 H1c2 y 1 H1c2z1 H1c2 z 1 H1c3x1 H1c3 x 1 H1c3y1 H1c3 y 1 H1c3z1 H1c3 z 1 H1c4x1 H1c4 x 1 H1c4y1 H1c4 y 1 H1c4z1 H1c4 z 1 H1c5x1 H1c5 x 1 H1c5y1 H1c5 y 1 H1c5z1 H1c5 z 1 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin I1x1 0 0.00048(4) I1y1 0 -0.00346(7) I1z1 0 -0.00539(4) N1x1 0.0010(4) 0.0011(4) N1y1 0.0055(6) -0.0121(6) N1z1 0.0032(3) -0.0110(3) C1x1 0.0070(5) 0.0030(5) C1y1 0.0131(8) -0.0243(8) C1z1 0.0061(4) -0.0099(4) C2x1 0.0093(6) -0.0013(6) C2y1 0.0005(11) -0.0391(10) C2z1 0.0025(5) -0.0182(5) C3x1 0.0044(6) -0.0013(6) C3y1 -0.0155(10) -0.0296(10) C3z1 -0.0090(7) -0.0246(6) C4x1 -0.0038(5) 0.0034(5) C4y1 0.0017(8) -0.0095(8) C4z1 -0.0039(5) -0.0166(5) C5x1 -0.0009(7) 0.0046(6) C5y1 -0.0070(8) -0.0177(9) C5z1 -0.0139(7) -0.0226(6) H1c1x1 0.008 0.007 H1c1y1 0.0238 -0.0215 H1c1z1 0.0059 -0.0033 H1c2x1 0.023(5) -0.007(5) H1c2y1 0.016(7) -0.027(7) H1c2z1 0.015(4) -0.023(4) H1c3x1 0.001(5) 0.007(4) H1c3y1 -0.047(7) -0.029(8) H1c3z1 -0.028(4) -0.019(4) H1c4x1 -0.015(4) -0.001(4) H1c4y1 -0.001(5) -0.009(5) H1c4z1 -0.002(3) -0.017(3) H1c5x1 -0.002(5) -0.001(5) H1c5y1 -0.016(7) -0.027(7) H1c5z1 -0.022(4) -0.020(4) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_ssg_symmetry_1 _geom_bond_site_ssg_symmetry_2 _geom_bond_distance_av _geom_bond_distance_min _geom_bond_distance_max _geom_bond_publ_flag I1 N1 . . 2.261(6) 2.255(6) 2.271(6) ? I1 N1 . 7_6555 2.261(6) 2.255(6) 2.271(6) ? N1 C1 . . 1.333(11) 1.326(11) 1.344(11) ? N1 C4 . . 1.337(10) 1.329(10) 1.346(10) ? C1 C2 . . 1.387(14) 1.370(14) 1.409(14) ? C1 H1c1 . . 1.0(9) 1.0(10) 1.0(10) ? C2 C3 . . 1.370(14) 1.355(15) 1.389(15) ? C2 H1c2 . . 0.97(9) 0.88(9) 1.07(9) ? C3 C5 . . 1.366(18) 1.352(18) 1.380(18) ? C3 H1c3 . . 0.95(8) 0.88(9) 1.01(9) ? C4 C5 . . 1.375(14) 1.356(14) 1.402(14) ? C4 H1c4 . . 0.99(7) 0.91(7) 1.09(7) ? C5 H1c5 . . 0.89(7) 0.78(7) 1.01(7) ? F1 F1 . 2_7565 1.003(10) 1.003(10) 1.003(10) ? F1 B1 . . 1.319(12) 1.319(12) 1.319(12) ? F1 B1 . 2_7565 1.083(11) 1.083(11) 1.083(11) ? F2 B1 . 1_4555 1.368(15) 1.368(15) 1.368(15) ? B1 B1 . 2_7565 0.805(19) 0.805(19) 0.805(19) ? B1 F3 . 2_7565 1.365(11) 1.365(11) 1.365(11) ? B1 F4 . . 1.350(12) 1.350(12) 1.350(12) ? B1 F4 . 2_7565 1.416(11) 1.416(11) 1.416(11) ? F3 F4 . . 0.702(10) 0.702(10) 0.702(10) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_ssg_symmetry_1 _geom_angle_site_ssg_symmetry_2 _geom_angle_site_ssg_symmetry_3 _geom_angle_av _geom_angle_min _geom_angle_max _geom_angle_publ_flag N1 I1 N1 . . 7_6555 179.3(2) 178.9(2) 180.0(5) ? I1 N1 C1 . . . 120.1(5) 119.5(5) 120.6(5) ? I1 N1 C4 . . . 120.1(6) 119.6(6) 120.5(6) ? C1 N1 C4 . . . 119.9(7) 119.3(7) 120.3(7) ? N1 C1 C2 . . . 120.9(7) 120.0(7) 121.9(7) ? N1 C1 H1c1 . . . 119.53 119.08 120.05 ? C2 C1 H1c1 . . . 119.53 119.02 120 ? C1 C2 C3 . . . 118.7(10) 116.7(10) 120.6(10) ? C1 C2 H1c2 . . . 119(4) 107(4) 131(5) ? C3 C2 H1c2 . . . 122(4) 111(5) 132(4) ? C2 C3 C5 . . . 120.3(10) 118.3(10) 122.3(10) ? C2 C3 H1c3 . . . 117(5) 103(5) 131(5) ? C5 C3 H1c3 . . . 122(5) 110(5) 135(5) ? N1 C4 C5 . . . 121.7(9) 119.5(9) 124.2(9) ? N1 C4 H1c4 . . . 114(3) 108(3) 121(4) ? C5 C4 H1c4 . . . 124(3) 116(4) 132(3) ? C3 C5 C4 . . . 118.5(9) 116.5(9) 120.3(8) ? C3 C5 H1c5 . . . 125(6) 117(5) 133(6) ? C4 C5 H1c5 . . . 116(6) 106(6) 126(5) ? F1 F1 B1 2_7565 . . 53.5(6) 53.5(6) 53.5(6) ? F1 F1 B1 2_7565 . 2_7565 78.3(8) 78.3(8) 78.3(8) ? B1 F1 B1 . . 2_7565 37.6(9) 37.6(9) 37.6(9) ? F1 B1 F1 . . 2_7565 48.2(6) 48.2(6) 48.2(6) ? F1 B1 F2 . . 1_6555 109.9(8) 109.9(8) 109.9(8) ? F1 B1 B1 . . 2_7565 55.1(10) 55.1(10) 55.1(10) ? F1 B1 F3 . . 2_7565 109.5(8) 109.5(8) 109.5(8) ? F1 B1 F4 . . . 114.5(11) 114.5(11) 114.5(11) ? F1 B1 F4 . . 2_7565 80.6(7) 80.6(7) 80.6(7) ? F1 B1 F2 2_7565 . 1_6555 78.4(9) 78.4(9) 78.4(9) ? F1 B1 B1 2_7565 . 2_7565 87.3(13) 87.3(13) 87.3(13) ? F1 B1 F3 2_7565 . 2_7565 156.3(9) 156.3(9) 156.3(9) ? F1 B1 F4 2_7565 . . 92.7(9) 92.7(9) 92.7(9) ? F1 B1 F4 2_7565 . 2_7565 127.3(9) 127.3(9) 127.3(9) ? F2 B1 B1 1_6555 . 2_7565 164.5(12) 164.5(12) 164.5(12) ? F2 B1 F3 1_6555 . 2_7565 107.5(10) 107.5(10) 107.5(10) ? F2 B1 F4 1_6555 . . 108.7(7) 108.7(7) 108.7(7) ? F2 B1 F4 1_6555 . 2_7565 115.7(10) 115.7(10) 115.7(10) ? B1 B1 F3 2_7565 . 2_7565 83.3(10) 83.3(10) 83.3(10) ? B1 B1 F4 2_7565 . . 77.6(12) 77.6(12) 77.6(12) ? B1 B1 F4 2_7565 . 2_7565 68.6(10) 68.6(10) 68.6(10) ? F3 B1 F4 2_7565 . . 106.4(8) 106.4(8) 106.4(8) ? F3 B1 F4 2_7565 . 2_7565 29.2(4) 29.2(4) 29.2(4) ? F4 B1 F4 . . 2_7565 124.1(9) 124.1(9) 124.1(9) ? B1 F3 F4 2_7565 . . 79.4(8) 79.4(8) 79.4(8) ? B1 F4 B1 . . 2_7565 33.7(8) 33.7(8) 33.7(8) ? B1 F4 F3 . . . 88.2(8) 88.2(8) 88.2(8) ? B1 F4 F3 2_7565 . . 71.4(8) 71.4(8) 71.4(8) ?