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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_I _audit_creation_method 'Jana2006 Version : 03/05/2011' _journal_name_full 'Acta Crystallographica Section B' _journal_year 2004 _journal_volume 60 _journal_page_first 108 _journal_page_last 120 _journal_paper_doi https://doi.org/10.1107/S0108768103027605 _publ_requested_journal 'Acta Crystallographica Section C' _publ_section_title ;Quininium (R)-mandelate, a structure with large Z' described as an incommensurately modulated structure in (3+1)-dimensional superspace ; _publ_contact_author_name 'Schonleber, Andreas' _publ_contact_author_address ;Institut de Cristallographie Universite de Lausanne BSP-Dorigny CH-1015 Lausanne Switzerland ; _publ_contact_author_email wmxscxxa@lg.ehu.es loop_ _publ_author_name _publ_author_address 'Schonleber, Andreas' ;Institut de Cristallographie Universite de Lausanne BSP-Dorigny CH-1015 Lausanne Switzerland ; 'Chapuis, Gervais' ;Laboratoire de Cristallographie-IPMC-FSB Ecole Polytechnique Federal de Lausanne BSP-Dorigny CH-1015 Lausanne Switzerland ; _publ_section_references ; Petricek, V., Dusek, M. & Palatinus L. (2006). Jana2006. Structure Determination Software Programs. Institute of Physics, Praha, Czech Republic. Palatinus L. & Chapuis G. (2007). J. Appl. Cryst. 40, 786-790. ; _chemical_formula_sum 'C28 H32 N2 O5' _chemical_formula_weight 476.6 _space_group_crystal_system monoclinic _space_group_ssg_name P21(\a0\g)0 loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,x2+1/2,-x3,-x4 _cell_length_a 6.614(3) _cell_length_b 18.552(7) _cell_length_c 10.377(4) _cell_angle_alpha 90 _cell_angle_beta 107.47(3) _cell_angle_gamma 90 _cell_volume 1214.6(9) _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.3329 0 -0.2713 _cell_formula_units_Z 2 _cell_measurement_temperature 293 _exptl_crystal_type_of_structure mod _exptl_crystal_density_diffrn 1.3027 _exptl_crystal_F_000 508 _exptl_absorpt_coefficient_mu 0.09 _diffrn_ambient_temperature 293 _diffrn_radiation_type 'Mo K\a' _diffrn_source 'X-ray tube' _diffrn_radiation_wavelength 0.71069 _diffrn_reflns_number 26261 _diffrn_reflns_theta_min 1.16 _diffrn_reflns_theta_max 24.59 _diffrn_reflns_theta_full 24.58 _diffrn_measured_fraction_theta_max 0.97 _diffrn_measured_fraction_theta_full 0.98 _diffrn_reflns_av_unetI/netI 0.5507 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_index_m_1_min -3 _diffrn_reflns_limit_index_m_1_max 3 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? _reflns_number_total 26261 _reflns_number_gt 11564 _reflns_threshold_expression I>2\s(I) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0748 _refine_ls_wR_factor_gt 0.0818 _refine_ls_R_factor_all 0.1608 _refine_ls_wR_factor_ref 0.0909 _refine_ls_goodness_of_fit_ref 1.12 _refine_ls_goodness_of_fit_gt 1.51 _refine_ls_number_reflns 26261 _refine_ls_number_parameters 2 _refine_ls_number_restraints 90 _refine_ls_number_constraints 1691 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details w=1/(\s^2^(F)+0.0004F^2^) _refine_ls_hydrogen_treatment constr _refine_ls_shift/su_max 2.8564 _refine_ls_shift/su_mean 1.6525 _refine_diff_density_max 0.52 _refine_diff_density_min -0.41 _refine_ls_extinction_method 'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)' _refine_ls_extinction_coef 11800(255) 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 0 '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' O 0.0106 0.006 '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 O12a O 0.885471 0 0.293615 Uani 0.0619 2 1 d ? ? ? C09a C 0.730057 0.014602 0.359012 Uani 0.0501 2 1 d ? ? ? C16a C 0.828166 0.014742 0.510942 Uani 0.0478 2 1 d ? ? ? H09a H 0.661068 0.062457 0.327049 Uiso 0.0628 2 1 d ? ? ? H12a H 0.90185 0.038874 0.255055 Uiso 0.0974 2 1 d ? ? ? C03a C 0.303912 -0.159246 0.16174 Uani 0.0721 2 1 d ? ? ? C10a C 0.244177 -0.206097 0.258411 Uani 0.14 2 1 d ? ? ? C11a C 0.124066 -0.234374 0.28192 Uani 0.1543 2 1 d ? ? ? H03a H 0.186787 -0.144647 0.094552 Uiso 0.0799 2 1 d ? ? ? H10a H 0.35183 -0.199303 0.340509 Uiso 0.1594 2 1 d ? ? ? H11aa H 0.002892 -0.240634 0.210177 Uiso 0.1878 2 1 d ? ? ? H11ba H 0.133431 -0.259498 0.361891 Uiso 0.1878 2 1 d ? ? ? C02a C 0.231461 -0.082676 0.156379 Uani 0.0627 2 1 d ? ? ? C04a C 0.546773 -0.158159 0.194062 Uani 0.0681 2 1 d ? ? ? C05a C 0.6 -0.118021 0.080661 Uani 0.0833 2 1 d ? ? ? C06a C 0.511578 -0.042821 0.068951 Uani 0.0668 2 1 d ? ? ? C07a C 0.645795 -0.120568 0.326262 Uani 0.0568 2 1 d ? ? ? C08a C 0.561474 -0.044158 0.319549 Uani 0.046 2 1 d ? ? ? N01a N 0.412727 -0.031998 0.179865 Uani 0.049 2 1 d ? ? ? H01a H 0.358722 0.013462 0.176583 Uiso 0.0577 2 1 d ? ? ? H02aa H 0.128599 -0.071048 0.064907 Uiso 0.0721 2 1 d ? ? ? H02ba H 0.164958 -0.072701 0.229343 Uiso 0.0721 2 1 d ? ? ? H04a H 0.600355 -0.20913 0.197693 Uiso 0.0776 2 1 d ? ? ? H05aa H 0.752715 -0.116634 0.094912 Uiso 0.0992 2 1 d ? ? ? H05ba H 0.531331 -0.142758 -0.006705 Uiso 0.0992 2 1 d ? ? ? H06aa H 0.398415 -0.034133 -0.016055 Uiso 0.0803 2 1 d ? ? ? H06ba H 0.617996 -0.005071 0.079631 Uiso 0.0803 2 1 d ? ? ? H07aa H 0.802112 -0.119593 0.346551 Uiso 0.0662 2 1 d ? ? ? H07ba H 0.608546 -0.147036 0.398116 Uiso 0.0662 2 1 d ? ? ? H08a H 0.477387 -0.040858 0.383327 Uiso 0.0548 2 1 d ? ? ? C14a C 1.11083 -0.018944 0.707384 Uani 0.0769 2 1 d ? ? ? C15a C 1.02014 -0.016503 0.567892 Uani 0.0597 2 1 d ? ? ? C17a C 0.7289 0.045451 0.601321 Uani 0.0489 2 1 d ? ? ? C18a C 0.537732 0.083523 0.558559 Uani 0.0512 2 1 d ? ? ? C20a C 0.553436 0.100869 0.792066 Uani 0.0692 2 1 d ? ? ? C21a C 0.73525 0.065561 0.835172 Uani 0.0638 2 1 d ? ? ? C22a C 0.830782 0.038262 0.741166 Uani 0.0567 2 1 d ? ? ? N13a N 1.02353 0.006724 0.794769 Uani 0.0704 2 1 d ? ? ? H14a H 1.24263 -0.043791 0.740452 Uiso 0.088 2 1 d ? ? ? H15a H 1.08502 -0.039682 0.507708 Uiso 0.0714 2 1 d ? ? ? H18a H 0.472191 0.088127 0.466228 Uiso 0.0618 2 1 d ? ? ? H20a H 0.484394 0.118659 0.854261 Uiso 0.0851 2 1 d ? ? ? H21a H 0.808215 0.06271 0.92795 Uiso 0.0762 2 1 d ? ? ? C19a C 0.45521 0.112746 0.654018 Uani 0.0562 2 1 d ? ? ? C24a C 0.183269 0.175279 0.48853 Uani 0.0905 2 1 d ? ? ? O23a O 0.27675 0.153242 0.624455 Uani 0.0773 2 1 d ? ? ? H24aa H 0.065298 0.207646 0.48602 Uiso 0.1333 2 1 d ? ? ? H24ba H 0.2885 0.201145 0.457077 Uiso 0.1333 2 1 d ? ? ? H24ca H 0.134944 0.132893 0.430905 Uiso 0.1333 2 1 d ? ? ? C25a C 0.094832 0.129201 0.155056 Uani 0.0683 2 1 d ? ? ? O26a O 0.196494 0.077289 0.219273 Uani 0.0721 2 1 d ? ? ? O27a O -0.080204 0.146693 0.156486 Uani 0.0945 2 1 d ? ? ? C28a C 0.2034 0.173576 0.07624 Uani 0.0605 2 1 d ? ? ? C30a C 0.316024 0.234358 0.160848 Uani 0.0573 2 1 d ? ? ? O29a O 0.347119 0.128154 0.041845 Uani 0.0685 2 1 d ? ? ? H28a H 0.121317 0.193684 -0.015352 Uiso 0.0746 2 1 d ? ? ? H29a H 0.361514 0.14897 -0.027896 Uiso 0.106 2 1 d ? ? ? C31a C 0.205144 0.290829 0.187211 Uani 0.0765 2 1 d ? ? ? C32a C 0.305228 0.345103 0.268991 Uani 0.091 2 1 d ? ? ? C33a C 0.516806 0.345921 0.324083 Uani 0.0974 2 1 d ? ? ? C34a C 0.624484 0.289947 0.294403 Uani 0.0843 2 1 d ? ? ? C35a C 0.527252 0.235533 0.212988 Uani 0.0596 2 1 d ? ? ? H31a H 0.053771 0.288637 0.153148 Uiso 0.0942 2 1 d ? ? ? H32a H 0.222794 0.377986 0.301538 Uiso 0.1145 2 1 d ? ? ? H33a H 0.586454 0.38409 0.380432 Uiso 0.1198 2 1 d ? ? ? H34a H 0.775739 0.287656 0.32878 Uiso 0.0975 2 1 d ? ? ? H35a H 0.606498 0.193189 0.19982 Uiso 0.0688 2 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 O12a O 0.062525 0.076303 0.057991 -0.009526 0.034817 -0.007714 C09a C 0.051788 0.053846 0.053051 -0.007184 0.028318 -0.010271 C16a C 0.042524 0.054281 0.047271 -0.014347 0.014672 -0.010346 C03a C 0.063676 0.052292 0.085748 0.003178 0.000497 -0.005363 C10a C 0.075045 0.108714 0.218788 -0.015739 0.017453 0.032176 C11a C 0.114555 0.183316 0.176254 0.044262 0.060853 0.04814 C02a C 0.049295 0.069879 0.062876 -0.006492 0.007456 -0.006466 C04a C 0.067634 0.055054 0.073184 0.010695 0.008358 -0.02075 C05a C 0.082871 0.106679 0.060877 0.019323 0.022328 -0.019211 C06a C 0.07349 0.084801 0.044419 0.000077 0.021383 -0.003116 C07a C 0.05562 0.048092 0.063363 0.002001 0.012934 0.001195 C08a C 0.046185 0.050679 0.041459 0.000025 0.013755 -0.004951 N01a N 0.051311 0.050386 0.043948 0.005785 0.012074 -0.001079 C14a C 0.061088 0.101168 0.059943 0.001072 0.005253 -0.01107 C15a C 0.056572 0.069381 0.054393 -0.003964 0.018405 -0.011211 C17a C 0.053119 0.051978 0.043536 -0.014565 0.017653 -0.008909 C18a C 0.054976 0.057986 0.043198 -0.00734 0.018474 -0.005773 C20a C 0.089065 0.077103 0.048842 -0.013108 0.032152 -0.012417 C21a C 0.078456 0.072545 0.041444 -0.015256 0.019485 -0.005073 C22a C 0.060369 0.059747 0.050918 -0.011361 0.018174 -0.007255 N13a N 0.064724 0.087096 0.052927 -0.005947 0.008055 -0.00774 C19a C 0.059331 0.059431 0.054187 -0.002431 0.023441 -0.009452 C24a C 0.098961 0.099819 0.070435 0.034108 0.022134 -0.002274 O23a O 0.087549 0.083592 0.069321 0.017193 0.036313 -0.010846 C25a C 0.073918 0.065552 0.066592 0.005919 0.023013 -0.022939 O26a O 0.083299 0.053157 0.093017 0.001824 0.046277 0.002777 O27a O 0.064512 0.115657 0.104539 0.005909 0.027072 -0.020083 C28a C 0.060563 0.066444 0.06137 0.013228 0.028664 -0.000744 C30a C 0.065525 0.055993 0.056249 0.001082 0.027344 0.010917 O29a O 0.076582 0.073306 0.064193 0.016872 0.034078 0.012407 C31a C 0.08836 0.069494 0.080053 0.01646 0.038009 0.009909 C32a C 0.120177 0.066139 0.102917 -0.00323 0.058135 -0.005559 C33a C 0.127911 0.079304 0.095243 -0.038731 0.049092 -0.01565 C34a C 0.080864 0.07796 0.087304 -0.006042 0.01505 -0.022788 C35a C 0.067236 0.055455 0.051124 -0.007307 0.010129 -0.005659 loop_ _atom_site_Fourier_wave_vector_seq_id _jana_atom_site_Fourier_wave_vector_q1_coeff 1 1 2 2 3 3 4 4 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 O12ax1 O12a x 1 O12ay1 O12a y 1 O12az1 O12a z 1 O12ax2 O12a x 2 O12ay2 O12a y 2 O12az2 O12a z 2 O12ax3 O12a x 3 O12ay3 O12a y 3 O12az3 O12a z 3 O12ax4 O12a x 4 O12ay4 O12a y 4 O12az4 O12a z 4 C09ax1 C09a x 1 C09ay1 C09a y 1 C09az1 C09a z 1 C09ax2 C09a x 2 C09ay2 C09a y 2 C09az2 C09a z 2 C09ax3 C09a x 3 C09ay3 C09a y 3 C09az3 C09a z 3 C09ax4 C09a x 4 C09ay4 C09a y 4 C09az4 C09a z 4 C16ax1 C16a x 1 C16ay1 C16a y 1 C16az1 C16a z 1 C16ax2 C16a x 2 C16ay2 C16a y 2 C16az2 C16a z 2 C16ax3 C16a x 3 C16ay3 C16a y 3 C16az3 C16a z 3 C16ax4 C16a x 4 C16ay4 C16a y 4 C16az4 C16a z 4 H09ax1 H09a x 1 H09ay1 H09a y 1 H09az1 H09a z 1 H09ax2 H09a x 2 H09ay2 H09a y 2 H09az2 H09a z 2 H09ax3 H09a x 3 H09ay3 H09a y 3 H09az3 H09a z 3 H09ax4 H09a x 4 H09ay4 H09a y 4 H09az4 H09a z 4 H12ax1 H12a x 1 H12ay1 H12a y 1 H12az1 H12a z 1 H12ax2 H12a x 2 H12ay2 H12a y 2 H12az2 H12a z 2 H12ax3 H12a x 3 H12ay3 H12a y 3 H12az3 H12a z 3 H12ax4 H12a x 4 H12ay4 H12a y 4 H12az4 H12a z 4 C03ax1 C03a x 1 C03ay1 C03a y 1 C03az1 C03a z 1 C03ax2 C03a x 2 C03ay2 C03a y 2 C03az2 C03a z 2 C03ax3 C03a x 3 C03ay3 C03a y 3 C03az3 C03a z 3 C03ax4 C03a x 4 C03ay4 C03a y 4 C03az4 C03a z 4 C10ax1 C10a x 1 C10ay1 C10a y 1 C10az1 C10a z 1 C10ax2 C10a x 2 C10ay2 C10a y 2 C10az2 C10a z 2 C10ax3 C10a x 3 C10ay3 C10a y 3 C10az3 C10a z 3 C10ax4 C10a x 4 C10ay4 C10a y 4 C10az4 C10a z 4 C12ax1 C11a x 1 C12ay1 C11a y 1 C12az1 C11a z 1 C12ax2 C11a x 2 C12ay2 C11a y 2 C12az2 C11a z 2 C12ax3 C11a x 3 C12ay3 C11a y 3 C12az3 C11a z 3 C12ax4 C11a x 4 C12ay4 C11a y 4 C12az4 C11a z 4 H03ax1 H03a x 1 H03ay1 H03a y 1 H03az1 H03a z 1 H03ax2 H03a x 2 H03ay2 H03a y 2 H03az2 H03a z 2 H03ax3 H03a x 3 H03ay3 H03a y 3 H03az3 H03a z 3 H03ax4 H03a x 4 H03ay4 H03a y 4 H03az4 H03a z 4 H10ax1 H10a x 1 H10ay1 H10a y 1 H10az1 H10a z 1 H10ax2 H10a x 2 H10ay2 H10a y 2 H10az2 H10a z 2 H10ax3 H10a x 3 H10ay3 H10a y 3 H10az3 H10a z 3 H10ax4 H10a x 4 H10ay4 H10a y 4 H10az4 H10a z 4 H11aax1 H11aa x 1 H11aay1 H11aa y 1 H11aaz1 H11aa z 1 H11aax2 H11aa x 2 H11aay2 H11aa y 2 H11aaz2 H11aa z 2 H11aax3 H11aa x 3 H11aay3 H11aa y 3 H11aaz3 H11aa z 3 H11aax4 H11aa x 4 H11aay4 H11aa y 4 H11aaz4 H11aa z 4 H11bax1 H11ba x 1 H11bay1 H11ba y 1 H11baz1 H11ba z 1 H11bax2 H11ba x 2 H11bay2 H11ba y 2 H11baz2 H11ba z 2 H11bax3 H11ba x 3 H11bay3 H11ba y 3 H11baz3 H11ba z 3 H11bax4 H11ba x 4 H11bay4 H11ba y 4 H11baz4 H11ba z 4 C02ax1 C02a x 1 C02ay1 C02a y 1 C02az1 C02a z 1 C02ax2 C02a x 2 C02ay2 C02a y 2 C02az2 C02a z 2 C02ax3 C02a x 3 C02ay3 C02a y 3 C02az3 C02a z 3 C02ax4 C02a x 4 C02ay4 C02a y 4 C02az4 C02a z 4 C04ax1 C04a x 1 C04ay1 C04a y 1 C04az1 C04a z 1 C04ax2 C04a x 2 C04ay2 C04a y 2 C04az2 C04a z 2 C04ax3 C04a x 3 C04ay3 C04a y 3 C04az3 C04a z 3 C04ax4 C04a x 4 C04ay4 C04a y 4 C04az4 C04a z 4 C05ax1 C05a x 1 C05ay1 C05a y 1 C05az1 C05a z 1 C05ax2 C05a x 2 C05ay2 C05a y 2 C05az2 C05a z 2 C05ax3 C05a x 3 C05ay3 C05a y 3 C05az3 C05a z 3 C05ax4 C05a x 4 C05ay4 C05a y 4 C05az4 C05a z 4 C06ax1 C06a x 1 C06ay1 C06a y 1 C06az1 C06a z 1 C06ax2 C06a x 2 C06ay2 C06a y 2 C06az2 C06a z 2 C06ax3 C06a x 3 C06ay3 C06a y 3 C06az3 C06a z 3 C06ax4 C06a x 4 C06ay4 C06a y 4 C06az4 C06a z 4 C07ax1 C07a x 1 C07ay1 C07a y 1 C07az1 C07a z 1 C07ax2 C07a x 2 C07ay2 C07a y 2 C07az2 C07a z 2 C07ax3 C07a x 3 C07ay3 C07a y 3 C07az3 C07a z 3 C07ax4 C07a x 4 C07ay4 C07a y 4 C07az4 C07a z 4 C08ax1 C08a x 1 C08ay1 C08a y 1 C08az1 C08a z 1 C08ax2 C08a x 2 C08ay2 C08a y 2 C08az2 C08a z 2 C08ax3 C08a x 3 C08ay3 C08a y 3 C08az3 C08a z 3 C08ax4 C08a x 4 C08ay4 C08a y 4 C08az4 C08a z 4 N01ax1 N01a x 1 N01ay1 N01a y 1 N01az1 N01a z 1 N01ax2 N01a x 2 N01ay2 N01a y 2 N01az2 N01a z 2 N01ax3 N01a x 3 N01ay3 N01a y 3 N01az3 N01a z 3 N01ax4 N01a x 4 N01ay4 N01a y 4 N01az4 N01a z 4 H01ax1 H01a x 1 H01ay1 H01a y 1 H01az1 H01a z 1 H01ax2 H01a x 2 H01ay2 H01a y 2 H01az2 H01a z 2 H01ax3 H01a x 3 H01ay3 H01a y 3 H01az3 H01a z 3 H01ax4 H01a x 4 H01ay4 H01a y 4 H01az4 H01a z 4 H02aax1 H02aa x 1 H02aay1 H02aa y 1 H02aaz1 H02aa z 1 H02aax2 H02aa x 2 H02aay2 H02aa y 2 H02aaz2 H02aa z 2 H02aax3 H02aa x 3 H02aay3 H02aa y 3 H02aaz3 H02aa z 3 H02aax4 H02aa x 4 H02aay4 H02aa y 4 H02aaz4 H02aa z 4 H02bax1 H02ba x 1 H02bay1 H02ba y 1 H02baz1 H02ba z 1 H02bax2 H02ba x 2 H02bay2 H02ba y 2 H02baz2 H02ba z 2 H02bax3 H02ba x 3 H02bay3 H02ba y 3 H02baz3 H02ba z 3 H02bax4 H02ba x 4 H02bay4 H02ba y 4 H02baz4 H02ba z 4 H04ax1 H04a x 1 H04ay1 H04a y 1 H04az1 H04a z 1 H04ax2 H04a x 2 H04ay2 H04a y 2 H04az2 H04a z 2 H04ax3 H04a x 3 H04ay3 H04a y 3 H04az3 H04a z 3 H04ax4 H04a x 4 H04ay4 H04a y 4 H04az4 H04a z 4 H05aax1 H05aa x 1 H05aay1 H05aa y 1 H05aaz1 H05aa z 1 H05aax2 H05aa x 2 H05aay2 H05aa y 2 H05aaz2 H05aa z 2 H05aax3 H05aa x 3 H05aay3 H05aa y 3 H05aaz3 H05aa z 3 H05aax4 H05aa x 4 H05aay4 H05aa y 4 H05aaz4 H05aa z 4 H05bax1 H05ba x 1 H05bay1 H05ba y 1 H05baz1 H05ba z 1 H05bax2 H05ba x 2 H05bay2 H05ba y 2 H05baz2 H05ba z 2 H05bax3 H05ba x 3 H05bay3 H05ba y 3 H05baz3 H05ba z 3 H05bax4 H05ba x 4 H05bay4 H05ba y 4 H05baz4 H05ba z 4 H06aax1 H06aa x 1 H06aay1 H06aa y 1 H06aaz1 H06aa z 1 H06aax2 H06aa x 2 H06aay2 H06aa y 2 H06aaz2 H06aa z 2 H06aax3 H06aa x 3 H06aay3 H06aa y 3 H06aaz3 H06aa z 3 H06aax4 H06aa x 4 H06aay4 H06aa y 4 H06aaz4 H06aa z 4 H06bax1 H06ba x 1 H06bay1 H06ba y 1 H06baz1 H06ba z 1 H06bax2 H06ba x 2 H06bay2 H06ba y 2 H06baz2 H06ba z 2 H06bax3 H06ba x 3 H06bay3 H06ba y 3 H06baz3 H06ba z 3 H06bax4 H06ba x 4 H06bay4 H06ba y 4 H06baz4 H06ba z 4 H07aax1 H07aa x 1 H07aay1 H07aa y 1 H07aaz1 H07aa z 1 H07aax2 H07aa x 2 H07aay2 H07aa y 2 H07aaz2 H07aa z 2 H07aax3 H07aa x 3 H07aay3 H07aa y 3 H07aaz3 H07aa z 3 H07aax4 H07aa x 4 H07aay4 H07aa y 4 H07aaz4 H07aa z 4 H07bax1 H07ba x 1 H07bay1 H07ba y 1 H07baz1 H07ba z 1 H07bax2 H07ba x 2 H07bay2 H07ba y 2 H07baz2 H07ba z 2 H07bax3 H07ba x 3 H07bay3 H07ba y 3 H07baz3 H07ba z 3 H07bax4 H07ba x 4 H07bay4 H07ba y 4 H07baz4 H07ba z 4 H08ax1 H08a x 1 H08ay1 H08a y 1 H08az1 H08a z 1 H08ax2 H08a x 2 H08ay2 H08a y 2 H08az2 H08a z 2 H08ax3 H08a x 3 H08ay3 H08a y 3 H08az3 H08a z 3 H08ax4 H08a x 4 H08ay4 H08a y 4 H08az4 H08a z 4 C14ax1 C14a x 1 C14ay1 C14a y 1 C14az1 C14a z 1 C14ax2 C14a x 2 C14ay2 C14a y 2 C14az2 C14a z 2 C14ax3 C14a x 3 C14ay3 C14a y 3 C14az3 C14a z 3 C14ax4 C14a x 4 C14ay4 C14a y 4 C14az4 C14a z 4 C15ax1 C15a x 1 C15ay1 C15a y 1 C15az1 C15a z 1 C15ax2 C15a x 2 C15ay2 C15a y 2 C15az2 C15a z 2 C15ax3 C15a x 3 C15ay3 C15a y 3 C15az3 C15a z 3 C15ax4 C15a x 4 C15ay4 C15a y 4 C15az4 C15a z 4 C17ax1 C17a x 1 C17ay1 C17a y 1 C17az1 C17a z 1 C17ax2 C17a x 2 C17ay2 C17a y 2 C17az2 C17a z 2 C17ax3 C17a x 3 C17ay3 C17a y 3 C17az3 C17a z 3 C17ax4 C17a x 4 C17ay4 C17a y 4 C17az4 C17a z 4 C18ax1 C18a x 1 C18ay1 C18a y 1 C18az1 C18a z 1 C18ax2 C18a x 2 C18ay2 C18a y 2 C18az2 C18a z 2 C18ax3 C18a x 3 C18ay3 C18a y 3 C18az3 C18a z 3 C18ax4 C18a x 4 C18ay4 C18a y 4 C18az4 C18a z 4 C20ax1 C20a x 1 C20ay1 C20a y 1 C20az1 C20a z 1 C20ax2 C20a x 2 C20ay2 C20a y 2 C20az2 C20a z 2 C20ax3 C20a x 3 C20ay3 C20a y 3 C20az3 C20a z 3 C20ax4 C20a x 4 C20ay4 C20a y 4 C20az4 C20a z 4 C21ax1 C21a x 1 C21ay1 C21a y 1 C21az1 C21a z 1 C21ax2 C21a x 2 C21ay2 C21a y 2 C21az2 C21a z 2 C21ax3 C21a x 3 C21ay3 C21a y 3 C21az3 C21a z 3 C21ax4 C21a x 4 C21ay4 C21a y 4 C21az4 C21a z 4 C22ax1 C22a x 1 C22ay1 C22a y 1 C22az1 C22a z 1 C22ax2 C22a x 2 C22ay2 C22a y 2 C22az2 C22a z 2 C22ax3 C22a x 3 C22ay3 C22a y 3 C22az3 C22a z 3 C22ax4 C22a x 4 C22ay4 C22a y 4 C22az4 C22a z 4 N13ax1 N13a x 1 N13ay1 N13a y 1 N13az1 N13a z 1 N13ax2 N13a x 2 N13ay2 N13a y 2 N13az2 N13a z 2 N13ax3 N13a x 3 N13ay3 N13a y 3 N13az3 N13a z 3 N13ax4 N13a x 4 N13ay4 N13a y 4 N13az4 N13a z 4 H14ax1 H14a x 1 H14ay1 H14a y 1 H14az1 H14a z 1 H14ax2 H14a x 2 H14ay2 H14a y 2 H14az2 H14a z 2 H14ax3 H14a x 3 H14ay3 H14a y 3 H14az3 H14a z 3 H14ax4 H14a x 4 H14ay4 H14a y 4 H14az4 H14a z 4 H15ax1 H15a x 1 H15ay1 H15a y 1 H15az1 H15a z 1 H15ax2 H15a x 2 H15ay2 H15a y 2 H15az2 H15a z 2 H15ax3 H15a x 3 H15ay3 H15a y 3 H15az3 H15a z 3 H15ax4 H15a x 4 H15ay4 H15a y 4 H15az4 H15a z 4 H18ax1 H18a x 1 H18ay1 H18a y 1 H18az1 H18a z 1 H18ax2 H18a x 2 H18ay2 H18a y 2 H18az2 H18a z 2 H18ax3 H18a x 3 H18ay3 H18a y 3 H18az3 H18a z 3 H18ax4 H18a x 4 H18ay4 H18a y 4 H18az4 H18a z 4 H20ax1 H20a x 1 H20ay1 H20a y 1 H20az1 H20a z 1 H20ax2 H20a x 2 H20ay2 H20a y 2 H20az2 H20a z 2 H20ax3 H20a x 3 H20ay3 H20a y 3 H20az3 H20a z 3 H20ax4 H20a x 4 H20ay4 H20a y 4 H20az4 H20a z 4 H21ax1 H21a x 1 H21ay1 H21a y 1 H21az1 H21a z 1 H21ax2 H21a x 2 H21ay2 H21a y 2 H21az2 H21a z 2 H21ax3 H21a x 3 H21ay3 H21a y 3 H21az3 H21a z 3 H21ax4 H21a x 4 H21ay4 H21a y 4 H21az4 H21a z 4 C19ax1 C19a x 1 C19ay1 C19a y 1 C19az1 C19a z 1 C19ax2 C19a x 2 C19ay2 C19a y 2 C19az2 C19a z 2 C19ax3 C19a x 3 C19ay3 C19a y 3 C19az3 C19a z 3 C19ax4 C19a x 4 C19ay4 C19a y 4 C19az4 C19a z 4 C24ax1 C24a x 1 C24ay1 C24a y 1 C24az1 C24a z 1 C24ax2 C24a x 2 C24ay2 C24a y 2 C24az2 C24a z 2 C24ax3 C24a x 3 C24ay3 C24a y 3 C24az3 C24a z 3 C24ax4 C24a x 4 C24ay4 C24a y 4 C24az4 C24a z 4 O23ax1 O23a x 1 O23ay1 O23a y 1 O23az1 O23a z 1 O23ax2 O23a x 2 O23ay2 O23a y 2 O23az2 O23a z 2 O23ax3 O23a x 3 O23ay3 O23a y 3 O23az3 O23a z 3 O23ax4 O23a x 4 O23ay4 O23a y 4 O23az4 O23a z 4 H24aax1 H24aa x 1 H24aay1 H24aa y 1 H24aaz1 H24aa z 1 H24aax2 H24aa x 2 H24aay2 H24aa y 2 H24aaz2 H24aa z 2 H24aax3 H24aa x 3 H24aay3 H24aa y 3 H24aaz3 H24aa z 3 H24aax4 H24aa x 4 H24aay4 H24aa y 4 H24aaz4 H24aa z 4 H24bax1 H24ba x 1 H24bay1 H24ba y 1 H24baz1 H24ba z 1 H24bax2 H24ba x 2 H24bay2 H24ba y 2 H24baz2 H24ba z 2 H24bax3 H24ba x 3 H24bay3 H24ba y 3 H24baz3 H24ba z 3 H24bax4 H24ba x 4 H24bay4 H24ba y 4 H24baz4 H24ba z 4 H24cax1 H24ca x 1 H24cay1 H24ca y 1 H24caz1 H24ca z 1 H24cax2 H24ca x 2 H24cay2 H24ca y 2 H24caz2 H24ca z 2 H24cax3 H24ca x 3 H24cay3 H24ca y 3 H24caz3 H24ca z 3 H24cax4 H24ca x 4 H24cay4 H24ca y 4 H24caz4 H24ca z 4 C25ax1 C25a x 1 C25ay1 C25a y 1 C25az1 C25a z 1 C25ax2 C25a x 2 C25ay2 C25a y 2 C25az2 C25a z 2 C25ax3 C25a x 3 C25ay3 C25a y 3 C25az3 C25a z 3 C25ax4 C25a x 4 C25ay4 C25a y 4 C25az4 C25a z 4 O26ax1 O26a x 1 O26ay1 O26a y 1 O26az1 O26a z 1 O26ax2 O26a x 2 O26ay2 O26a y 2 O26az2 O26a z 2 O26ax3 O26a x 3 O26ay3 O26a y 3 O26az3 O26a z 3 O26ax4 O26a x 4 O26ay4 O26a y 4 O26az4 O26a z 4 O27ax1 O27a x 1 O27ay1 O27a y 1 O27az1 O27a z 1 O27ax2 O27a x 2 O27ay2 O27a y 2 O27az2 O27a z 2 O27ax3 O27a x 3 O27ay3 O27a y 3 O27az3 O27a z 3 O27ax4 O27a x 4 O27ay4 O27a y 4 O27az4 O27a z 4 C28ax1 C28a x 1 C28ay1 C28a y 1 C28az1 C28a z 1 C28ax2 C28a x 2 C28ay2 C28a y 2 C28az2 C28a z 2 C28ax3 C28a x 3 C28ay3 C28a y 3 C28az3 C28a z 3 C28ax4 C28a x 4 C28ay4 C28a y 4 C28az4 C28a z 4 C30ax1 C30a x 1 C30ay1 C30a y 1 C30az1 C30a z 1 C30ax2 C30a x 2 C30ay2 C30a y 2 C30az2 C30a z 2 C30ax3 C30a x 3 C30ay3 C30a y 3 C30az3 C30a z 3 C30ax4 C30a x 4 C30ay4 C30a y 4 C30az4 C30a z 4 O29ax1 O29a x 1 O29ay1 O29a y 1 O29az1 O29a z 1 O29ax2 O29a x 2 O29ay2 O29a y 2 O29az2 O29a z 2 O29ax3 O29a x 3 O29ay3 O29a y 3 O29az3 O29a z 3 O29ax4 O29a x 4 O29ay4 O29a y 4 O29az4 O29a z 4 H28ax1 H28a x 1 H28ay1 H28a y 1 H28az1 H28a z 1 H28ax2 H28a x 2 H28ay2 H28a y 2 H28az2 H28a z 2 H28ax3 H28a x 3 H28ay3 H28a y 3 H28az3 H28a z 3 H28ax4 H28a x 4 H28ay4 H28a y 4 H28az4 H28a z 4 H29ax1 H29a x 1 H29ay1 H29a y 1 H29az1 H29a z 1 H29ax2 H29a x 2 H29ay2 H29a y 2 H29az2 H29a z 2 H29ax3 H29a x 3 H29ay3 H29a y 3 H29az3 H29a z 3 H29ax4 H29a x 4 H29ay4 H29a y 4 H29az4 H29a z 4 C31ax1 C31a x 1 C31ay1 C31a y 1 C31az1 C31a z 1 C31ax2 C31a x 2 C31ay2 C31a y 2 C31az2 C31a z 2 C31ax3 C31a x 3 C31ay3 C31a y 3 C31az3 C31a z 3 C31ax4 C31a x 4 C31ay4 C31a y 4 C31az4 C31a z 4 C32ax1 C32a x 1 C32ay1 C32a y 1 C32az1 C32a z 1 C32ax2 C32a x 2 C32ay2 C32a y 2 C32az2 C32a z 2 C32ax3 C32a x 3 C32ay3 C32a y 3 C32az3 C32a z 3 C32ax4 C32a x 4 C32ay4 C32a y 4 C32az4 C32a z 4 C33ax1 C33a x 1 C33ay1 C33a y 1 C33az1 C33a z 1 C33ax2 C33a x 2 C33ay2 C33a y 2 C33az2 C33a z 2 C33ax3 C33a x 3 C33ay3 C33a y 3 C33az3 C33a z 3 C33ax4 C33a x 4 C33ay4 C33a y 4 C33az4 C33a z 4 C34ax1 C34a x 1 C34ay1 C34a y 1 C34az1 C34a z 1 C34ax2 C34a x 2 C34ay2 C34a y 2 C34az2 C34a z 2 C34ax3 C34a x 3 C34ay3 C34a y 3 C34az3 C34a z 3 C34ax4 C34a x 4 C34ay4 C34a y 4 C34az4 C34a z 4 C35ax1 C35a x 1 C35ay1 C35a y 1 C35az1 C35a z 1 C35ax2 C35a x 2 C35ay2 C35a y 2 C35az2 C35a z 2 C35ax3 C35a x 3 C35ay3 C35a y 3 C35az3 C35a z 3 C35ax4 C35a x 4 C35ay4 C35a y 4 C35az4 C35a z 4 H31ax1 H31a x 1 H31ay1 H31a y 1 H31az1 H31a z 1 H31ax2 H31a x 2 H31ay2 H31a y 2 H31az2 H31a z 2 H31ax3 H31a x 3 H31ay3 H31a y 3 H31az3 H31a z 3 H31ax4 H31a x 4 H31ay4 H31a y 4 H31az4 H31a z 4 H32ax1 H32a x 1 H32ay1 H32a y 1 H32az1 H32a z 1 H32ax2 H32a x 2 H32ay2 H32a y 2 H32az2 H32a z 2 H32ax3 H32a x 3 H32ay3 H32a y 3 H32az3 H32a z 3 H32ax4 H32a x 4 H32ay4 H32a y 4 H32az4 H32a z 4 H33ax1 H33a x 1 H33ay1 H33a y 1 H33az1 H33a z 1 H33ax2 H33a x 2 H33ay2 H33a y 2 H33az2 H33a z 2 H33ax3 H33a x 3 H33ay3 H33a y 3 H33az3 H33a z 3 H33ax4 H33a x 4 H33ay4 H33a y 4 H33az4 H33a z 4 H34ax1 H34a x 1 H34ay1 H34a y 1 H34az1 H34a z 1 H34ax2 H34a x 2 H34ay2 H34a y 2 H34az2 H34a z 2 H34ax3 H34a x 3 H34ay3 H34a y 3 H34az3 H34a z 3 H34ax4 H34a x 4 H34ay4 H34a y 4 H34az4 H34a z 4 H35ax1 H35a x 1 H35ay1 H35a y 1 H35az1 H35a z 1 H35ax2 H35a x 2 H35ay2 H35a y 2 H35az2 H35a z 2 H35ax3 H35a x 3 H35ay3 H35a y 3 H35az3 H35a z 3 H35ax4 H35a x 4 H35ay4 H35a y 4 H35az4 H35a z 4 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin O12ax1 0.0026 -0.0583 O12ay1 -0.0203 0.0306 O12az1 0.0094 -0.0343 O12ax2 0.0089 0.0014 O12ay2 0.0024 0.0016 O12az2 0.0004 0.0028 O12ax3 -0.0075 0.006 O12ay3 -0.0014 -0.0024 O12az3 -0.006 -0.0006 O12ax4 0.0033 0.0013 O12ay4 0.0019 0.0037 O12az4 0.0046 0.0001 C09ax1 -0.0004 -0.0595 C09ay1 -0.0191 0.0218 C09az1 0.0064 -0.0309 C09ax2 0.0073 -0.0009 C09ay2 0.0025 0.0009 C09az2 -0.0009 0.0012 C09ax3 -0.005 0.0044 C09ay3 -0.0016 0.001 C09az3 -0.0039 -0.0036 C09ax4 0.0035 0.0019 C09ay4 0.0011 0.002 C09az4 0.0051 0.0015 C16ax1 -0.0062 -0.0522 C16ay1 -0.0203 0.0254 C16az1 0.0069 -0.0315 C16ax2 0.0056 -0.0031 C16ay2 0.0035 0.002 C16az2 -0.0008 0.0014 C16ax3 -0.0015 0 C16ay3 -0.0019 0.0018 C16az3 -0.0042 -0.0032 C16ax4 0.0038 0.0045 C16ay4 0.0004 0.0026 C16az4 0.0051 0.0013 H09ax1 0.0044 -0.0816 H09ay1 -0.0184 0.0184 H09az1 0.0065 -0.0321 H09ax2 0.0064 -0.0032 H09ay2 0.0022 0.0005 H09az2 -0.0022 -0.0001 H09ax3 -0.0054 0.0101 H09ay3 -0.0015 0.0015 H09az3 -0.0029 -0.0056 H09ax4 0.003 -0.0023 H09ay4 0.0012 0.0014 H09az4 0.0061 0.0015 H12ax1 0.0076 -0.0778 H12ay1 -0.0204 0.0319 H12az1 0.0108 -0.0371 H12ax2 0.0085 0 H12ay2 0.0023 0.0015 H12az2 -0.0003 0.0022 H12ax3 -0.0085 0.0115 H12ay3 -0.0013 -0.0032 H12az3 -0.0061 -0.0013 H12ax4 0.0028 -0.0027 H12ay4 0.0022 0.004 H12az4 0.0053 -0.0005 C03ax1 0.0325 0.0174 C03ay1 -0.0105 0.0132 C03az1 -0.0206 -0.0104 C03ax2 0.0094 -0.0078 C03ay2 -0.0015 0.0014 C03az2 -0.0119 -0.0004 C03ax3 0.0046 0.0003 C03ay3 0.0001 0.0001 C03az3 0.0072 -0.0052 C03ax4 -0.005 0.0041 C03ay4 0.0013 -0.0025 C03az4 0 -0.0039 C10ax1 0.0578 0.0091 C10ay1 -0.0239 0.0124 C10az1 -0.0292 -0.0149 C10ax2 0.0085 -0.0092 C10ay2 -0.0071 0.0035 C10az2 -0.02 0.002 C10ax3 0.0026 -0.0002 C10ay3 0.0029 -0.0026 C10az3 0.0102 -0.0092 C10ax4 -0.0123 0.0088 C10ay4 -0.0007 -0.0063 C10az4 -0.0056 -0.0074 C12ax1 0.0461 0.0142 C12ay1 0.0005 0.0003 C12az1 0.005 -0.0325 C12ax2 0.0014 -0.0031 C12ay2 -0.0005 -0.0047 C12az2 -0.0154 -0.0068 C12ax3 0.0025 -0.003 C12ay3 0.0032 -0.0003 C12az3 0.0106 -0.0079 C12ax4 -0.0159 -0.0012 C12ay4 -0.0009 0.008 C12az4 -0.0103 0.0091 H03ax1 0.0087 0.026 H03ay1 0.0405 -0.004 H03az1 0.051 -0.0351 H03ax2 0.0058 -0.0032 H03ay2 0.0143 -0.0132 H03az2 0.0073 -0.0191 H03ax3 0.0058 -0.001 H03ay3 -0.0024 0.0065 H03az3 0.0036 0.0025 H03ax4 -0.0021 -0.0048 H03ay4 0.003 0.0232 H03az4 -0.0005 0.0299 H10ax1 0.1649 -0.0315 H10ay1 -0.077 0.0294 H10az1 -0.0593 -0.0025 H10ax2 0.0353 -0.0379 H10ay2 -0.0236 0.0184 H10az2 -0.0264 0.0098 H10ax3 -0.0013 0.0102 H10ay3 0.0058 -0.0094 H10az3 0.011 -0.0115 H10ax4 -0.0148 0.0606 H10ay4 -0.0026 -0.0326 H10az4 -0.0038 -0.0217 H11aax1 -0.0409 0.0472 H11aay1 0.054 -0.0177 H11aaz1 0.0466 -0.0492 H11aax2 -0.0205 0.0203 H11aay2 0.016 -0.0199 H11aaz2 -0.0062 -0.0177 H11aax3 0.0056 -0.0115 H11aay3 0.0005 0.0064 H11aaz3 0.0094 -0.0045 H11aax4 -0.014 -0.0434 H11aay4 0.0008 0.0349 H11aaz4 -0.0124 0.0289 H11bax1 0.0887 -0.0012 H11bay1 -0.026 0.0062 H11baz1 -0.016 -0.0287 H11bax2 0.0079 -0.0114 H11bay2 -0.0096 0.002 H11baz2 -0.0237 -0.0013 H11bax3 0.0003 -0.0005 H11bay3 0.0057 -0.0042 H11baz3 0.0129 -0.0116 H11bax4 -0.0208 0.015 H11bay4 -0.0027 -0.0037 H11baz4 -0.0128 -0.0005 C02ax1 -0.0048 -0.0066 C02ay1 -0.0193 -0.0029 C02az1 -0.0071 -0.0228 C02ax2 0.0072 0.0016 C02ay2 -0.0004 -0.0022 C02az2 0.0005 -0.0044 C02ax3 -0.0007 0.0052 C02ay3 0.0007 0.0018 C02az3 -0.0023 0.0034 C02ax4 0.0016 -0.0039 C02ay4 0.0013 0.0007 C02az4 0.0017 -0.0005 C04ax1 0.0104 0.0349 C04ay1 -0.0116 0.0168 C04az1 -0.0072 -0.0113 C04ax2 0.0104 0.0084 C04ay2 0.0011 0.001 C04az2 0.0025 -0.0028 C04ax3 -0.003 0.0029 C04ay3 -0.0004 0.0004 C04az3 -0.0025 0.0061 C04ax4 0.0015 -0.0049 C04ay4 0.0009 0 C04az4 0.0055 0.001 C05ax1 0.0046 0.0164 C05ay1 -0.0079 0.0199 C05az1 -0.0053 -0.0145 C05ax2 0.0099 0.0094 C05ay2 0.0011 0.0034 C05az2 0.0024 0 C05ax3 -0.0024 0.0035 C05ay3 -0.001 -0.0017 C05az3 -0.0029 0.0042 C05ax4 0.0018 -0.0049 C05ay4 -0.0009 -0.0011 C05az4 0.0036 -0.0002 C06ax1 -0.0103 -0.0245 C06ay1 -0.01 0.0143 C06az1 -0.0039 -0.0237 C06ax2 0.0069 0.0032 C06ay2 0.0007 0.0025 C06az2 0.0011 0.0013 C06ax3 -0.0002 0.0058 C06ay3 -0.0007 -0.0013 C06az3 -0.0031 0.001 C06ax4 0.0019 -0.004 C06ay4 -0.0008 -0.001 C06az4 0 -0.002 C07ax1 0.0012 0.0115 C07ay1 -0.0117 0.0232 C07az1 -0.0059 -0.015 C07ax2 0.0079 0.0016 C07ay2 0.0017 0.0002 C07az2 0.0021 -0.0011 C07ax3 -0.0013 0.0045 C07ay3 -0.0004 0.0018 C07az3 -0.0028 0.0044 C07ax4 0.0013 -0.004 C07ay4 0.0026 0.0009 C07az4 0.0037 0 C08ax1 -0.014 -0.0302 C08ay1 -0.0138 0.0179 C08az1 -0.0043 -0.0243 C08ax2 0.0048 -0.0048 C08ay2 0.0013 -0.0007 C08az2 0.0009 0.0003 C08ax3 0.0009 0.0068 C08ay3 -0.0001 0.0022 C08az3 -0.003 0.0012 C08ax4 0.0014 -0.0031 C08ay4 0.0027 0.0011 C08az4 0 -0.0019 N01ax1 -0.0145 -0.0338 N01ay1 -0.0149 0.0084 N01az1 -0.0046 -0.0265 N01ax2 0.0053 -0.002 N01ay2 0.0005 -0.0004 N01az2 0.0004 -0.0004 N01ax3 0.0007 0.0067 N01ay3 0.0001 0.001 N01az3 -0.0029 0.0008 N01ax4 0.0016 -0.0034 N01ay4 0.0011 0.0003 N01az4 -0.0006 -0.0021 H01ax1 -0.0236 -0.0586 H01ay1 -0.0163 0.005 H01az1 -0.0037 -0.0321 H01ax2 0.0034 -0.0059 H01ay2 0.0002 -0.001 H01az2 -0.0003 0.0004 H01ax3 0.0021 0.0081 H01ay3 0.0003 0.0013 H01az3 -0.003 -0.001 H01ax4 0.0017 -0.0028 H01ay4 0.0012 0.0004 H01az4 -0.0028 -0.0032 H02aax1 -0.0059 -0.011 H02aay1 -0.0201 -0.0095 H02aaz1 -0.0072 -0.0247 H02aax2 0.0074 0.0031 H02aay2 -0.0009 -0.0021 H02aaz2 0.0001 -0.0049 H02aax3 -0.0007 0.0053 H02aay3 0.0008 0.0011 H02aaz3 -0.0023 0.003 H02aax4 0.0017 -0.0041 H02aay4 0.0002 0.0002 H02aaz4 0.0011 -0.0007 H02bax1 -0.0081 -0.0143 H02bay1 -0.0225 -0.0069 H02baz1 -0.0075 -0.025 H02bax2 0.006 -0.0021 H02bay2 -0.0005 -0.0041 H02baz2 0 -0.0055 H02bax3 0 0.0059 H02bay3 0.0012 0.0034 H02baz3 -0.0022 0.0031 H02bax4 0.0014 -0.0035 H02bay4 0.0026 0.0015 H02baz4 0.0011 -0.0006 H04ax1 0.0205 0.0626 H04ay1 -0.0103 0.0201 H04az1 -0.0082 -0.0051 H04ax2 0.0126 0.0126 H04ay2 0.0013 0.0016 H04az2 0.0033 -0.0038 H04ax3 -0.0045 0.0013 H04ay3 -0.0006 0.0001 H04az3 -0.0024 0.0082 H04ax4 0.0014 -0.0055 H04ay4 0.0008 -0.0001 H04az4 0.0079 0.0023 H05aax1 0.0045 0.0161 H05aay1 -0.0042 0.0294 H05aaz1 -0.0043 -0.0131 H05aax2 0.01 0.0098 H05aay2 0.0018 0.005 H05aaz2 0.0029 0.002 H05aax3 -0.0024 0.0035 H05aay3 -0.0016 -0.0025 H05aaz3 -0.0032 0.0039 H05aax4 0.0018 -0.0049 H05aay4 -0.0012 -0.0015 H05aaz4 0.0037 -0.0005 H05bax1 0.0106 0.0318 H05bay1 -0.008 0.0154 H05baz1 -0.0062 -0.0121 H05bax2 0.0116 0.0138 H05bay2 0.0007 0.0039 H05baz2 0.0026 -0.0012 H05bax3 -0.0035 0.0025 H05bay3 -0.001 -0.0026 H05baz3 -0.0027 0.0053 H05bax4 0.0019 -0.0055 H05bay4 -0.002 -0.0017 H05baz4 0.0048 0.0005 H06aax1 -0.011 -0.0275 H06aay1 -0.0113 0.0071 H06aaz1 -0.0041 -0.0255 H06aax2 0.0071 0.0047 H06aay2 0.0001 0.0024 H06aaz2 0.0008 0.0006 H06aax3 -0.0002 0.0058 H06aay3 -0.0005 -0.0019 H06aaz3 -0.003 0.0008 H06aax4 0.002 -0.0042 H06aay4 -0.0018 -0.0014 H06aaz4 -0.0004 -0.0021 H06bax1 -0.0175 -0.0446 H06bay1 -0.0074 0.021 H06baz1 -0.0021 -0.0267 H06bax2 0.0054 0.0006 H06bay2 0.0012 0.0036 H06baz2 0.001 0.004 H06bax3 0.0009 0.0069 H06bay3 -0.0011 -0.0018 H06baz3 -0.0035 -0.0008 H06bax4 0.002 -0.0036 H06bay4 -0.001 -0.0012 H06baz4 -0.0017 -0.0032 H07aax1 0.0011 0.0112 H07aay1 -0.0079 0.033 H07aaz1 -0.0049 -0.0135 H07aax2 0.008 0.0018 H07aay2 0.0024 0.0018 H07aaz2 0.0027 0.001 H07aax3 -0.0014 0.0045 H07aay3 -0.0009 0.0011 H07aaz3 -0.0031 0.0041 H07aax4 0.0013 -0.004 H07aay4 0.0024 0.0006 H07aaz4 0.0038 -0.0003 H07bax1 0.0051 0.0237 H07bay1 -0.0141 0.021 H07baz1 -0.0071 -0.0129 H07bax2 0.0083 0.001 H07bay2 0.0016 -0.0013 H07baz2 0.0022 -0.003 H07bax3 -0.0017 0.0041 H07bay3 0 0.0031 H07baz3 -0.0025 0.0057 H07bax4 0.0011 -0.004 H07bay4 0.0037 0.0016 H07baz4 0.0049 0.0008 H08ax1 -0.016 -0.0341 H08ay1 -0.0173 0.0128 H08az1 -0.005 -0.0259 H08ax2 0.0039 -0.0078 H08ay2 0.0011 -0.0027 H08az2 0.0004 -0.0011 H08ax3 0.0014 0.0073 H08ay3 0.0005 0.0037 H08az3 -0.0028 0.0013 H08ax4 0.0013 -0.0028 H08ay4 0.0039 0.0019 H08az4 -0.0002 -0.0018 C14ax1 -0.028 -0.0141 C14ay1 0.0018 0.0488 C14az1 -0.0116 -0.0316 C14ax2 -0.0002 -0.0124 C14ay2 0.0046 -0.0048 C14az2 0.0028 0.0001 C14ax3 0.0015 0.0009 C14ay3 0.0017 0.0018 C14az3 -0.0007 0.0077 C14ax4 0.0028 -0.0022 C14ay4 0.0038 -0.0047 C14az4 -0.0024 -0.0016 C15ax1 -0.0258 -0.0182 C15ay1 0.0023 0.0475 C15az1 -0.0118 -0.0314 C15ax2 0.002 -0.0116 C15ay2 0.0041 -0.004 C15az2 0.0026 0 C15ax3 0.0025 0.0045 C15ay3 0.0011 0.0015 C15az3 -0.0008 0.0074 C15ax4 0.0028 -0.0026 C15ay4 0.0032 -0.0044 C15az4 -0.0025 -0.0015 C17ax1 -0.0423 -0.0538 C17ay1 -0.0078 0.0234 C17az1 -0.0125 -0.0276 C17ax2 -0.0045 -0.0072 C17ay2 0.0012 -0.0013 C17az2 -0.0003 0.0002 C17ax3 0.0024 0.0023 C17ay3 0.0019 0.002 C17az3 -0.0029 0.0033 C17ax4 0.0005 0.0025 C17ay4 0.0021 -0.0015 C17az4 -0.0034 -0.0008 C18ax1 -0.0511 -0.077 C18ay1 -0.0128 0.0102 C18az1 -0.0128 -0.0255 C18ax2 -0.0073 -0.0042 C18ay2 -0.0004 0.0004 C18az2 -0.0019 0.0004 C18ax3 0.0028 0.0027 C18ay3 0.0021 0.0022 C18az3 -0.0042 0.001 C18ax4 -0.0008 0.0053 C18ay4 0.0013 0.0001 C18az4 -0.004 -0.0005 C20ax1 -0.0603 -0.0825 C20ay1 -0.018 0.0017 C20az1 -0.0131 -0.0243 C20ax2 -0.0132 -0.004 C20ay2 -0.0009 0.0004 C20az2 -0.0028 0.0004 C20ax3 0.0011 -0.0039 C20ay3 0.0035 0.0028 C20az3 -0.0048 -0.0003 C20ax4 -0.0018 0.0076 C20ay4 0.0018 0.0009 C20az4 -0.0043 -0.0002 C21ax1 -0.0522 -0.061 C21ay1 -0.0133 0.0141 C21az1 -0.0128 -0.0264 C21ax2 -0.0107 -0.0068 C21ay2 0.0007 -0.0012 C21az2 -0.0013 0.0003 C21ax3 0.0007 -0.0044 C21ay3 0.0033 0.0027 C21az3 -0.0036 0.0019 C21ax4 -0.0005 0.005 C21ay4 0.0026 -0.0007 C21az4 -0.0037 -0.0006 C22ax1 -0.0433 -0.0468 C22ay1 -0.008 0.0255 C22az1 -0.0124 -0.028 C22ax2 -0.0064 -0.0083 C22ay2 0.0018 -0.0022 C22az2 0 0.0002 C22ax3 0.0013 -0.0013 C22ay3 0.0025 0.0023 C22az3 -0.0027 0.0038 C22ax4 0.0006 0.0025 C22ay4 0.0027 -0.0019 C22az4 -0.0033 -0.0009 N13ax1 -0.0363 -0.0274 N13ay1 -0.0031 0.0383 N13az1 -0.012 -0.0301 N13ax2 -0.0043 -0.0109 N13ay2 0.0035 -0.0039 N13az2 0.0016 0.0001 N13ax3 0.0009 -0.002 N13ay3 0.0024 0.0022 N13az3 -0.0016 0.006 N13ax4 0.0017 0.0002 N13ay4 0.0036 -0.0035 N13az4 -0.0028 -0.0013 H14ax1 -0.0223 0.0012 H14ay1 0.0051 0.0577 H14az1 -0.0114 -0.0331 H14ax2 0.0015 -0.0143 H14ay2 0.0057 -0.0059 H14az2 0.0039 0 H14ax3 0.0012 0.0005 H14ay3 0.0016 0.0017 H14az3 0.0001 0.0093 H14ax4 0.0036 -0.004 H14ay4 0.0043 -0.0058 H14az4 -0.0021 -0.0018 H15ax1 -0.0188 -0.0057 H15ay1 0.0058 0.0551 H15az1 -0.0117 -0.0326 H15ax2 0.0052 -0.013 H15ay2 0.0048 -0.0046 H15az2 0.0035 -0.0001 H15ax3 0.0029 0.0064 H15ay3 0.0005 0.0013 H15az3 -0.0001 0.0087 H15ax4 0.0038 -0.0046 H15ay4 0.0033 -0.0052 H15az4 -0.0021 -0.0017 H18ax1 -0.0504 -0.0815 H18ay1 -0.0126 0.009 H18az1 -0.0128 -0.0252 H18ax2 -0.0061 -0.0034 H18ay2 -0.0008 0.0009 H18az2 -0.0021 0.0004 H18ax3 0.0034 0.0051 H18ay3 0.0017 0.002 H18az3 -0.0043 0.0007 H18ax4 -0.0009 0.0053 H18ay4 0.0009 0.0004 H18az4 -0.0041 -0.0004 H20ax1 -0.0662 -0.0917 H20ay1 -0.0217 -0.0062 H20az1 -0.0134 -0.0232 H20ax2 -0.0161 -0.0029 H20ay2 -0.0017 0.0011 H20az2 -0.0037 0.0004 H20ax3 0.0007 -0.006 H20ay3 0.004 0.0031 H20az3 -0.0054 -0.0016 H20ax4 -0.0025 0.0093 H20ay4 0.0016 0.0018 H20az4 -0.0045 0 H21ax1 -0.0533 -0.0575 H21ay1 -0.0132 0.016 H21az1 -0.0126 -0.0267 H21ax2 -0.012 -0.0074 H21ay2 0.0012 -0.0019 H21az2 -0.001 0.0003 H21ax3 0.0001 -0.0067 H21ay3 0.0037 0.0028 H21az3 -0.0035 0.0023 H21ax4 -0.0005 0.0052 H21ay4 0.003 -0.001 H21az4 -0.0037 -0.0007 C19ax1 -0.1057 -0.0067 C19ay1 -0.0077 0.0145 C19az1 -0.0272 -0.0028 C19ax2 0.0056 0.0159 C19ay2 0.0001 0.001 C19az2 0.0004 0.0044 C19ax3 -0.0013 -0.0016 C19ay3 -0.0019 -0.0035 C19az3 0.005 0.0013 C19ax4 -0.0032 -0.0067 C19ay4 -0.0028 0.0001 C19az4 0.0029 -0.0013 C24ax1 -0.1305 -0.0191 C24ay1 -0.0152 0.0098 C24az1 -0.0232 -0.0025 C24ax2 0.0159 0.0134 C24ay2 0.004 0.0002 C24az2 0.0001 0.0048 C24ax3 0.0013 -0.0062 C24ay3 -0.0007 -0.0028 C24az3 0.0053 0.0057 C24ax4 -0.005 -0.0134 C24ay4 -0.004 -0.0019 C24az4 0.0021 -0.0002 O23ax1 -0.1252 -0.0128 O23ay1 -0.0178 0.0113 O23az1 -0.0253 -0.0022 O23ax2 0.0075 0.0167 O23ay2 0.0012 0.0014 O23az2 -0.0008 0.0051 O23ax3 -0.0001 -0.0013 O23ay3 -0.0013 -0.0034 O23az3 0.0051 0.0048 O23ax4 -0.0051 -0.0113 O23ay4 -0.0038 -0.0023 O23az4 0.0022 -0.0007 H24aax1 -0.1468 -0.0236 H24aay1 -0.023 0.0076 H24aaz1 -0.0215 -0.0021 H24aax2 0.0164 0.0145 H24aay2 0.0044 0.0006 H24aaz2 -0.0005 0.0052 H24aax3 0.0021 -0.0053 H24aay3 -0.0003 -0.0029 H24aaz3 0.0055 0.0082 H24aax4 -0.0066 -0.0171 H24aay4 -0.0046 -0.0038 H24aaz4 0.0016 0.0003 H24bax1 -0.1405 -0.0244 H24bay1 -0.006 0.0117 H24baz1 -0.018 -0.0043 H24bax2 0.0204 0.0122 H24bay2 0.0044 -0.0006 H24baz2 0.005 0.0024 H24bax3 0.0024 -0.0083 H24bay3 -0.0009 -0.0026 H24baz3 0.006 0.0041 H24bax4 -0.0056 -0.0161 H24bay4 -0.0033 0.0002 H24baz4 0.0026 0.0006 H24cax1 -0.1081 -0.0138 H24cay1 -0.0147 0.009 H24caz1 -0.0287 -0.0012 H24cax2 0.0166 0.0112 H24cay2 0.0053 -0.0003 H24caz2 -0.0035 0.0064 H24cax3 0.0004 -0.0084 H24cay3 -0.0004 -0.0025 H24caz3 0.0047 0.0053 H24cax4 -0.0026 -0.0084 H24cay4 -0.0041 -0.0019 H24caz4 0.0021 -0.0012 C25ax1 -0.0978 -0.0553 C25ay1 -0.0136 0.0061 C25az1 -0.0256 -0.0106 C25ax2 -0.0116 0.0109 C25ay2 -0.0055 0.0023 C25az2 0.0061 -0.003 C25ax3 0.0016 -0.0104 C25ay3 -0.0007 -0.0011 C25az3 0.0043 0.0008 C25ax4 0.0056 0.005 C25ay4 -0.0029 -0.0034 C25az4 0.0045 0.0039 O26ax1 -0.1124 -0.0627 O26ay1 -0.0172 0.0058 O26az1 -0.0293 -0.0068 O26ax2 -0.0133 0.0255 O26ay2 -0.0058 0.0043 O26az2 0.0063 -0.005 O26ax3 0.0409 -0.0088 O26ay3 0.0057 -0.0006 O26az3 0.0026 0.0019 O26ax4 0.0068 -0.0061 O26ay4 -0.0014 -0.0051 O26az4 0.0094 0.0048 O27ax1 -0.0928 -0.0492 O27ay1 -0.0081 0.0119 O27az1 -0.0242 -0.0074 O27ax2 -0.0121 0.0111 O27ay2 -0.0053 -0.0018 O27az2 0.0047 0.004 O27ax3 0.001 -0.0093 O27ay3 -0.0116 -0.0007 O27az3 0.0204 0.0025 O27ax4 0.004 0.0033 O27ay4 -0.0031 -0.0012 O27az4 0.0014 -0.0032 C28ax1 -0.0426 -0.0871 C28ay1 -0.0115 -0.0104 C28az1 -0.0078 -0.0315 C28ax2 0.0006 -0.0072 C28ay2 -0.0073 -0.0056 C28az2 0.0063 0.0025 C28ax3 0.022 -0.0378 C28ay3 -0.0017 0.0035 C28az3 0 -0.0084 C28ax4 -0.0233 -0.0131 C28ay4 0.006 0 C28az4 -0.0079 -0.0045 C30ax1 -0.0588 -0.0418 C30ay1 -0.0107 -0.0181 C30az1 -0.0027 -0.0292 C30ax2 0.0037 -0.0146 C30ay2 -0.0069 -0.0029 C30az2 0.0037 -0.0024 C30ax3 0.013 -0.026 C30ay3 0.0001 0.0025 C30az3 -0.0015 -0.0107 C30ax4 -0.0131 -0.0089 C30ay4 0.0036 -0.0004 C30az4 -0.0053 -0.0052 O29ax1 -0.0283 -0.1246 O29ay1 -0.009 -0.0174 O29az1 0.0013 -0.0546 O29ax2 -0.0005 -0.0019 O29ay2 -0.0117 -0.0042 O29az2 0.0155 0.0047 O29ax3 0.031 -0.0525 O29ay3 -0.004 0.0113 O29az3 0.015 -0.0423 O29ax4 -0.0348 -0.0179 O29ay4 0.0115 0.0016 O29az4 -0.0328 -0.0132 H28ax1 -0.0337 -0.0958 H28ay1 -0.0118 -0.0043 H28az1 -0.0099 -0.0244 H28ax2 0.0096 -0.0113 H28ay2 -0.0086 -0.0081 H28az2 0.0034 0.0013 H28ax3 0.0342 -0.0734 H28ay3 -0.0041 0.0062 H28az3 -0.0045 0.0013 H28ax4 -0.0454 -0.022 H28ay4 0.0096 0.0008 H28az4 -0.0003 -0.002 H29ax1 -0.0199 -0.1322 H29ay1 -0.008 -0.0167 H29az1 0.0044 -0.0561 H29ax2 0.0083 -0.0061 H29ay2 -0.0144 -0.005 H29az2 0.0153 0.0028 H29ax3 0.0428 -0.087 H29ay3 -0.0065 0.0164 H29az3 0.0158 -0.0468 H29ax4 -0.0561 -0.0264 H29ay4 0.016 0.0028 H29az4 -0.0343 -0.0144 C31ax1 -0.0722 0.0003 C31ay1 -0.0103 -0.0135 C31az1 -0.014 -0.0016 C31ax2 0.0038 -0.0155 C31ay2 -0.0035 -0.0045 C31az2 -0.0058 0.0048 C31ax3 0.0075 -0.0159 C31ay3 0.0004 0.0033 C31az3 -0.005 0.0002 C31ax4 0.0042 -0.0034 C31ay4 0.0034 -0.0002 C31az4 -0.0008 0.0037 C32ax1 -0.087 0.0463 C32ay1 -0.0089 -0.0222 C32az1 -0.0119 0.004 C32ax2 0.0033 -0.0201 C32ay2 -0.0032 -0.0033 C32az2 -0.0063 0.0032 C32ax3 0.0032 -0.0009 C32ay3 0.0019 0.0001 C32az3 -0.0075 0.0029 C32ax4 0.0151 0.0026 C32ay4 0.0004 -0.0014 C32az4 0.0031 0.0046 C33ax1 -0.0895 0.0513 C33ay1 -0.0068 -0.0348 C33az1 0.0005 -0.0195 C33ax2 0.002 -0.019 C33ay2 -0.0052 0.0011 C33az2 0.0006 -0.0035 C33ax3 0.0029 0.0009 C33ay3 0.0038 -0.0037 C33az3 -0.0068 -0.0059 C33ax4 0.0157 0.0042 C33ay4 -0.0038 -0.0014 C33az4 0.0007 -0.0036 C34ax1 -0.0766 0.0083 C34ay1 -0.0061 -0.0383 C34az1 0.0107 -0.049 C34ax2 0.0012 -0.0129 C34ay2 -0.0076 0.0042 C34az2 0.0081 -0.0085 C34ax3 0.0073 -0.0129 C34ay3 0.0041 -0.0042 C34az3 -0.0035 -0.0175 C34ax4 0.0049 -0.0005 C34ay4 -0.005 -0.0001 C34az4 -0.0057 -0.0127 C35ax1 -0.0617 -0.0378 C35ay1 -0.0074 -0.0298 C35az1 0.0087 -0.055 C35ax2 0.0018 -0.0082 C35ay2 -0.0078 0.003 C35az2 0.0087 -0.007 C35ax3 0.0117 -0.0279 C35ay3 0.0026 -0.0011 C35az3 -0.001 -0.0204 C35ax4 -0.006 -0.0065 C35ay4 -0.0021 0.0011 C35az4 -0.0095 -0.0138 H31ax1 -0.0712 -0.0024 H31ay1 -0.0117 -0.0048 H31az1 -0.023 0.0152 H31ax2 0.0041 -0.0155 H31ay2 -0.0019 -0.0077 H31az2 -0.0108 0.0097 H31ax3 0.0077 -0.0168 H31ay3 -0.0009 0.0059 H31az3 -0.0055 0.0064 H31ax4 0.0037 -0.004 H31ay4 0.0063 -0.0004 H31az4 0.0008 0.0095 H32ax1 -0.0977 0.0774 H32ay1 -0.0094 -0.02 H32az1 -0.0196 0.0247 H32ax2 0.002 -0.022 H32ay2 -0.0012 -0.0058 H32az2 -0.0117 0.0071 H32ax3 0.0004 0.0094 H32ay3 0.0018 0.0003 H32az3 -0.0095 0.011 H32ax4 0.022 0.0074 H32ay4 0.0012 -0.0026 H32az4 0.0071 0.0111 H33ax1 -0.0997 0.0833 H33ay1 -0.0059 -0.0408 H33az1 0.002 -0.0155 H33ax2 0.0017 -0.0223 H33ay2 -0.0051 0.002 H33az2 0.0003 -0.0046 H33ax3 -0.0001 0.0114 H33ay3 0.0049 -0.0058 H33az3 -0.0085 -0.004 H33ax4 0.0233 0.0083 H33ay4 -0.0059 -0.0022 H33az4 0.0034 -0.0029 H34ax1 -0.0773 0.0089 H34ay1 -0.0046 -0.0471 H34az1 0.0198 -0.0668 H34ax2 0.0005 -0.012 H34ay2 -0.0091 0.0074 H34az2 0.0133 -0.0134 H34ax3 0.0074 -0.0125 H34ay3 0.0054 -0.0068 H34az3 -0.0029 -0.0242 H34ax4 0.0047 0.0002 H34ay4 -0.0079 0 H34az4 -0.0076 -0.0189 H35ax1 -0.0536 -0.0672 H35ay1 -0.0069 -0.0329 H35az1 0.016 -0.0765 H35ax2 0.0003 -0.0028 H35ay2 -0.0094 0.0052 H35az2 0.0141 -0.0105 H35ax3 0.015 -0.0372 H35ay3 0.0029 -0.0017 H35az3 0.0014 -0.0289 H35ax4 -0.0138 -0.009 H35ay4 -0.0031 0.0019 H35az4 -0.0143 -0.0204 loop_ _atom_site_U_Fourier_id _atom_site_U_Fourier_atom_site_label _atom_site_U_Fourier_tens_elem _atom_site_U_Fourier_wave_vector_seq_id O12aU111 O12a U11 1 O12aU221 O12a U22 1 O12aU331 O12a U33 1 O12aU121 O12a U12 1 O12aU131 O12a U13 1 O12aU231 O12a U23 1 O12aU112 O12a U11 2 O12aU222 O12a U22 2 O12aU332 O12a U33 2 O12aU122 O12a U12 2 O12aU132 O12a U13 2 O12aU232 O12a U23 2 C09aU111 C09a U11 1 C09aU221 C09a U22 1 C09aU331 C09a U33 1 C09aU121 C09a U12 1 C09aU131 C09a U13 1 C09aU231 C09a U23 1 C09aU112 C09a U11 2 C09aU222 C09a U22 2 C09aU332 C09a U33 2 C09aU122 C09a U12 2 C09aU132 C09a U13 2 C09aU232 C09a U23 2 C16aU111 C16a U11 1 C16aU221 C16a U22 1 C16aU331 C16a U33 1 C16aU121 C16a U12 1 C16aU131 C16a U13 1 C16aU231 C16a U23 1 C16aU112 C16a U11 2 C16aU222 C16a U22 2 C16aU332 C16a U33 2 C16aU122 C16a U12 2 C16aU132 C16a U13 2 C16aU232 C16a U23 2 C03aU111 C03a U11 1 C03aU221 C03a U22 1 C03aU331 C03a U33 1 C03aU121 C03a U12 1 C03aU131 C03a U13 1 C03aU231 C03a U23 1 C03aU112 C03a U11 2 C03aU222 C03a U22 2 C03aU332 C03a U33 2 C03aU122 C03a U12 2 C03aU132 C03a U13 2 C03aU232 C03a U23 2 C10aU111 C10a U11 1 C10aU221 C10a U22 1 C10aU331 C10a U33 1 C10aU121 C10a U12 1 C10aU131 C10a U13 1 C10aU231 C10a U23 1 C10aU112 C10a U11 2 C10aU222 C10a U22 2 C10aU332 C10a U33 2 C10aU122 C10a U12 2 C10aU132 C10a U13 2 C10aU232 C10a U23 2 C11aU111 C11a U11 1 C11aU221 C11a U22 1 C11aU331 C11a U33 1 C11aU121 C11a U12 1 C11aU131 C11a U13 1 C11aU231 C11a U23 1 C11aU112 C11a U11 2 C11aU222 C11a U22 2 C11aU332 C11a U33 2 C11aU122 C11a U12 2 C11aU132 C11a U13 2 C11aU232 C11a U23 2 C02aU111 C02a U11 1 C02aU221 C02a U22 1 C02aU331 C02a U33 1 C02aU121 C02a U12 1 C02aU131 C02a U13 1 C02aU231 C02a U23 1 C02aU112 C02a U11 2 C02aU222 C02a U22 2 C02aU332 C02a U33 2 C02aU122 C02a U12 2 C02aU132 C02a U13 2 C02aU232 C02a U23 2 C04aU111 C04a U11 1 C04aU221 C04a U22 1 C04aU331 C04a U33 1 C04aU121 C04a U12 1 C04aU131 C04a U13 1 C04aU231 C04a U23 1 C04aU112 C04a U11 2 C04aU222 C04a U22 2 C04aU332 C04a U33 2 C04aU122 C04a U12 2 C04aU132 C04a U13 2 C04aU232 C04a U23 2 C05aU111 C05a U11 1 C05aU221 C05a U22 1 C05aU331 C05a U33 1 C05aU121 C05a U12 1 C05aU131 C05a U13 1 C05aU231 C05a U23 1 C05aU112 C05a U11 2 C05aU222 C05a U22 2 C05aU332 C05a U33 2 C05aU122 C05a U12 2 C05aU132 C05a U13 2 C05aU232 C05a U23 2 C06aU111 C06a U11 1 C06aU221 C06a U22 1 C06aU331 C06a U33 1 C06aU121 C06a U12 1 C06aU131 C06a U13 1 C06aU231 C06a U23 1 C06aU112 C06a U11 2 C06aU222 C06a U22 2 C06aU332 C06a U33 2 C06aU122 C06a U12 2 C06aU132 C06a U13 2 C06aU232 C06a U23 2 C07aU111 C07a U11 1 C07aU221 C07a U22 1 C07aU331 C07a U33 1 C07aU121 C07a U12 1 C07aU131 C07a U13 1 C07aU231 C07a U23 1 C07aU112 C07a U11 2 C07aU222 C07a U22 2 C07aU332 C07a U33 2 C07aU122 C07a U12 2 C07aU132 C07a U13 2 C07aU232 C07a U23 2 C08aU111 C08a U11 1 C08aU221 C08a U22 1 C08aU331 C08a U33 1 C08aU121 C08a U12 1 C08aU131 C08a U13 1 C08aU231 C08a U23 1 C08aU112 C08a U11 2 C08aU222 C08a U22 2 C08aU332 C08a U33 2 C08aU122 C08a U12 2 C08aU132 C08a U13 2 C08aU232 C08a U23 2 N01aU111 N01a U11 1 N01aU221 N01a U22 1 N01aU331 N01a U33 1 N01aU121 N01a U12 1 N01aU131 N01a U13 1 N01aU231 N01a U23 1 N01aU112 N01a U11 2 N01aU222 N01a U22 2 N01aU332 N01a U33 2 N01aU122 N01a U12 2 N01aU132 N01a U13 2 N01aU232 N01a U23 2 C14aU111 C14a U11 1 C14aU221 C14a U22 1 C14aU331 C14a U33 1 C14aU121 C14a U12 1 C14aU131 C14a U13 1 C14aU231 C14a U23 1 C14aU112 C14a U11 2 C14aU222 C14a U22 2 C14aU332 C14a U33 2 C14aU122 C14a U12 2 C14aU132 C14a U13 2 C14aU232 C14a U23 2 C15aU111 C15a U11 1 C15aU221 C15a U22 1 C15aU331 C15a U33 1 C15aU121 C15a U12 1 C15aU131 C15a U13 1 C15aU231 C15a U23 1 C15aU112 C15a U11 2 C15aU222 C15a U22 2 C15aU332 C15a U33 2 C15aU122 C15a U12 2 C15aU132 C15a U13 2 C15aU232 C15a U23 2 C17aU111 C17a U11 1 C17aU221 C17a U22 1 C17aU331 C17a U33 1 C17aU121 C17a U12 1 C17aU131 C17a U13 1 C17aU231 C17a U23 1 C17aU112 C17a U11 2 C17aU222 C17a U22 2 C17aU332 C17a U33 2 C17aU122 C17a U12 2 C17aU132 C17a U13 2 C17aU232 C17a U23 2 C18aU111 C18a U11 1 C18aU221 C18a U22 1 C18aU331 C18a U33 1 C18aU121 C18a U12 1 C18aU131 C18a U13 1 C18aU231 C18a U23 1 C18aU112 C18a U11 2 C18aU222 C18a U22 2 C18aU332 C18a U33 2 C18aU122 C18a U12 2 C18aU132 C18a U13 2 C18aU232 C18a U23 2 C20aU111 C20a U11 1 C20aU221 C20a U22 1 C20aU331 C20a U33 1 C20aU121 C20a U12 1 C20aU131 C20a U13 1 C20aU231 C20a U23 1 C20aU112 C20a U11 2 C20aU222 C20a U22 2 C20aU332 C20a U33 2 C20aU122 C20a U12 2 C20aU132 C20a U13 2 C20aU232 C20a U23 2 C21aU111 C21a U11 1 C21aU221 C21a U22 1 C21aU331 C21a U33 1 C21aU121 C21a U12 1 C21aU131 C21a U13 1 C21aU231 C21a U23 1 C21aU112 C21a U11 2 C21aU222 C21a U22 2 C21aU332 C21a U33 2 C21aU122 C21a U12 2 C21aU132 C21a U13 2 C21aU232 C21a U23 2 C22aU111 C22a U11 1 C22aU221 C22a U22 1 C22aU331 C22a U33 1 C22aU121 C22a U12 1 C22aU131 C22a U13 1 C22aU231 C22a U23 1 C22aU112 C22a U11 2 C22aU222 C22a U22 2 C22aU332 C22a U33 2 C22aU122 C22a U12 2 C22aU132 C22a U13 2 C22aU232 C22a U23 2 N13aU111 N13a U11 1 N13aU221 N13a U22 1 N13aU331 N13a U33 1 N13aU121 N13a U12 1 N13aU131 N13a U13 1 N13aU231 N13a U23 1 N13aU112 N13a U11 2 N13aU222 N13a U22 2 N13aU332 N13a U33 2 N13aU122 N13a U12 2 N13aU132 N13a U13 2 N13aU232 N13a U23 2 C19aU111 C19a U11 1 C19aU221 C19a U22 1 C19aU331 C19a U33 1 C19aU121 C19a U12 1 C19aU131 C19a U13 1 C19aU231 C19a U23 1 C19aU112 C19a U11 2 C19aU222 C19a U22 2 C19aU332 C19a U33 2 C19aU122 C19a U12 2 C19aU132 C19a U13 2 C19aU232 C19a U23 2 C24aU111 C24a U11 1 C24aU221 C24a U22 1 C24aU331 C24a U33 1 C24aU121 C24a U12 1 C24aU131 C24a U13 1 C24aU231 C24a U23 1 C24aU112 C24a U11 2 C24aU222 C24a U22 2 C24aU332 C24a U33 2 C24aU122 C24a U12 2 C24aU132 C24a U13 2 C24aU232 C24a U23 2 O25aU111 O23a U11 1 O25aU221 O23a U22 1 O25aU331 O23a U33 1 O25aU121 O23a U12 1 O25aU131 O23a U13 1 O25aU231 O23a U23 1 O25aU112 O23a U11 2 O25aU222 O23a U22 2 O25aU332 O23a U33 2 O25aU122 O23a U12 2 O25aU132 O23a U13 2 O25aU232 O23a U23 2 C25aU111 C25a U11 1 C25aU221 C25a U22 1 C25aU331 C25a U33 1 C25aU121 C25a U12 1 C25aU131 C25a U13 1 C25aU231 C25a U23 1 C25aU112 C25a U11 2 C25aU222 C25a U22 2 C25aU332 C25a U33 2 C25aU122 C25a U12 2 C25aU132 C25a U13 2 C25aU232 C25a U23 2 O26aU111 O26a U11 1 O26aU221 O26a U22 1 O26aU331 O26a U33 1 O26aU121 O26a U12 1 O26aU131 O26a U13 1 O26aU231 O26a U23 1 O26aU112 O26a U11 2 O26aU222 O26a U22 2 O26aU332 O26a U33 2 O26aU122 O26a U12 2 O26aU132 O26a U13 2 O26aU232 O26a U23 2 O27aU111 O27a U11 1 O27aU221 O27a U22 1 O27aU331 O27a U33 1 O27aU121 O27a U12 1 O27aU131 O27a U13 1 O27aU231 O27a U23 1 O27aU112 O27a U11 2 O27aU222 O27a U22 2 O27aU332 O27a U33 2 O27aU122 O27a U12 2 O27aU132 O27a U13 2 O27aU232 O27a U23 2 C28aU111 C28a U11 1 C28aU221 C28a U22 1 C28aU331 C28a U33 1 C28aU121 C28a U12 1 C28aU131 C28a U13 1 C28aU231 C28a U23 1 C28aU112 C28a U11 2 C28aU222 C28a U22 2 C28aU332 C28a U33 2 C28aU122 C28a U12 2 C28aU132 C28a U13 2 C28aU232 C28a U23 2 C30aU111 C30a U11 1 C30aU221 C30a U22 1 C30aU331 C30a U33 1 C30aU121 C30a U12 1 C30aU131 C30a U13 1 C30aU231 C30a U23 1 C30aU112 C30a U11 2 C30aU222 C30a U22 2 C30aU332 C30a U33 2 C30aU122 C30a U12 2 C30aU132 C30a U13 2 C30aU232 C30a U23 2 O29aU111 O29a U11 1 O29aU221 O29a U22 1 O29aU331 O29a U33 1 O29aU121 O29a U12 1 O29aU131 O29a U13 1 O29aU231 O29a U23 1 O29aU112 O29a U11 2 O29aU222 O29a U22 2 O29aU332 O29a U33 2 O29aU122 O29a U12 2 O29aU132 O29a U13 2 O29aU232 O29a U23 2 C31aU111 C31a U11 1 C31aU221 C31a U22 1 C31aU331 C31a U33 1 C31aU121 C31a U12 1 C31aU131 C31a U13 1 C31aU231 C31a U23 1 C31aU112 C31a U11 2 C31aU222 C31a U22 2 C31aU332 C31a U33 2 C31aU122 C31a U12 2 C31aU132 C31a U13 2 C31aU232 C31a U23 2 C32aU111 C32a U11 1 C32aU221 C32a U22 1 C32aU331 C32a U33 1 C32aU121 C32a U12 1 C32aU131 C32a U13 1 C32aU231 C32a U23 1 C32aU112 C32a U11 2 C32aU222 C32a U22 2 C32aU332 C32a U33 2 C32aU122 C32a U12 2 C32aU132 C32a U13 2 C32aU232 C32a U23 2 C33aU111 C33a U11 1 C33aU221 C33a U22 1 C33aU331 C33a U33 1 C33aU121 C33a U12 1 C33aU131 C33a U13 1 C33aU231 C33a U23 1 C33aU112 C33a U11 2 C33aU222 C33a U22 2 C33aU332 C33a U33 2 C33aU122 C33a U12 2 C33aU132 C33a U13 2 C33aU232 C33a U23 2 C34aU111 C34a U11 1 C34aU221 C34a U22 1 C34aU331 C34a U33 1 C34aU121 C34a U12 1 C34aU131 C34a U13 1 C34aU231 C34a U23 1 C34aU112 C34a U11 2 C34aU222 C34a U22 2 C34aU332 C34a U33 2 C34aU122 C34a U12 2 C34aU132 C34a U13 2 C34aU232 C34a U23 2 C35aU111 C35a U11 1 C35aU221 C35a U22 1 C35aU331 C35a U33 1 C35aU121 C35a U12 1 C35aU131 C35a U13 1 C35aU231 C35a U23 1 C35aU112 C35a U11 2 C35aU222 C35a U22 2 C35aU332 C35a U33 2 C35aU122 C35a U12 2 C35aU132 C35a U13 2 C35aU232 C35a U23 2 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin O12aU111 -0.003779 0.010658 O12aU221 0.003191 0.005725 O12aU331 0.003811 0.001584 O12aU121 0.003759 -0.012824 O12aU131 -0.000131 0.005815 O12aU231 0.00342 -0.007117 O12aU112 0.002447 0.000218 O12aU222 0.009121 0.004977 O12aU332 0.002499 -0.001098 O12aU122 -0.004088 -0.010788 O12aU132 0.002621 0.001194 O12aU232 -0.0045 -0.006519 C09aU111 -0.004625 0.011203 C09aU221 0.002618 0.008759 C09aU331 -0.000837 0.003203 C09aU121 -0.000776 -0.007645 C09aU131 0.000444 0.007643 C09aU231 0.001426 -0.008282 C09aU112 0.007255 -0.008001 C09aU222 -0.001777 0.012737 C09aU332 0.001166 -0.007781 C09aU122 -0.010385 -0.00013 C09aU132 0.002603 -0.009969 C09aU232 -0.00295 -0.003023 C16aU111 0.000257 0.011413 C16aU221 0.00297 -0.00653 C16aU331 -0.002212 0.005846 C16aU121 -0.000394 -0.006375 C16aU131 0.000538 0.007844 C16aU231 0.007241 -0.005254 C16aU112 -0.004303 -0.005148 C16aU222 0.002664 0.010388 C16aU332 0.004444 0.007286 C16aU122 -0.003506 -0.00867 C16aU132 0.002118 0.0085 C16aU232 -0.001295 -0.007685 C03aU111 -0.00464 -0.016793 C03aU221 -0.000241 0.000096 C03aU331 0.015316 0.009627 C03aU121 0.002851 -0.003051 C03aU131 -0.000992 -0.010247 C03aU231 -0.008652 -0.001239 C03aU112 0.002021 0.002301 C03aU222 -0.008095 -0.004884 C03aU332 -0.010039 -0.005089 C03aU122 0.005234 -0.005565 C03aU132 0.006243 -0.000503 C03aU232 -0.002448 0.002103 C10aU111 -0.000078 -0.012074 C10aU221 -0.019717 -0.006895 C10aU331 0.023996 0.025691 C10aU121 -0.000179 0.002806 C10aU131 -0.040857 -0.009723 C10aU231 -0.045848 0.045474 C10aU112 0.004026 0.008434 C10aU222 -0.028948 0.00843 C10aU332 -0.007469 -0.036963 C10aU122 0.017134 -0.016746 C10aU132 -0.006755 0.00278 C10aU232 -0.01024 0.022246 C11aU111 -0.025785 -0.030045 C11aU221 0.040156 -0.01196 C11aU331 -0.041783 -0.004047 C11aU121 0.002824 -0.027692 C11aU131 -0.042839 -0.017036 C11aU231 -0.01683 0.02064 C11aU112 0.004111 0.011047 C11aU222 -0.002933 0.014628 C11aU332 0.055553 -0.048908 C11aU122 0.002877 -0.020603 C11aU132 0.025706 -0.008359 C11aU232 0.029702 0.000382 C02aU111 -0.00302 0.000008 C02aU221 0.012888 0.000077 C02aU331 0.007047 0.009266 C02aU121 -0.005675 -0.001805 C02aU131 0.003766 0.004418 C02aU231 -0.009194 -0.006489 C02aU112 -0.004248 0.001081 C02aU222 0.007924 0.003744 C02aU332 -0.000302 0.00416 C02aU122 -0.005526 0.00171 C02aU132 -0.001101 -0.005071 C02aU232 -0.001619 -0.009614 C04aU111 0.004729 0.002002 C04aU221 0.00506 0.005451 C04aU331 0.015732 -0.004723 C04aU121 0.003432 0.001848 C04aU131 -0.002755 -0.002166 C04aU231 -0.010514 -0.005616 C04aU112 0.001055 -0.009438 C04aU222 0.006777 0.003352 C04aU332 0.021313 -0.014106 C04aU122 -0.00338 -0.01004 C04aU132 -0.000537 -0.003091 C04aU232 -0.013414 -0.004849 C05aU111 0.004319 -0.017511 C05aU221 0.018121 0.00986 C05aU331 -0.005546 0.006826 C05aU121 0.007759 -0.005365 C05aU131 -0.001637 -0.000698 C05aU231 0.003603 -0.016555 C05aU112 -0.009257 -0.010242 C05aU222 0.02926 -0.019009 C05aU332 -0.011228 0.000284 C05aU122 0.003178 -0.005514 C05aU132 -0.012625 -0.003779 C05aU232 -0.012813 0.006395 C06aU111 -0.00598 -0.005881 C06aU221 0.005321 0.004472 C06aU331 -0.005877 0.003675 C06aU121 0.002855 0.00237 C06aU131 -0.002061 0.001531 C06aU231 0.001426 -0.005763 C06aU112 0.000801 -0.006648 C06aU222 0.010591 -0.003371 C06aU332 0.001346 -0.006145 C06aU122 -0.000158 -0.004185 C06aU132 0.000805 -0.008193 C06aU232 -0.001634 -0.003591 C07aU111 0.000035 -0.005182 C07aU221 -0.001168 0.003865 C07aU331 -0.005629 0.000959 C07aU121 -0.000199 0.001096 C07aU131 -0.000542 -0.002026 C07aU231 0.00238 -0.001573 C07aU112 0.005496 0.006043 C07aU222 -0.011208 -0.005639 C07aU332 -0.002758 0.001323 C07aU122 -0.005904 0.002138 C07aU132 -0.002328 0.002428 C07aU232 -0.001669 0.001827 C08aU111 -0.002747 0.004072 C08aU221 -0.001731 0.001174 C08aU331 -0.000411 0.003335 C08aU121 0.00322 -0.002918 C08aU131 0.00125 0.000459 C08aU231 0.000033 -0.000107 C08aU112 0.001466 -0.000631 C08aU222 0.000922 0.001545 C08aU332 0.003472 0.00123 C08aU122 -0.006115 0.004583 C08aU132 0.002173 0.001546 C08aU232 0.000135 -0.000766 N01aU111 -0.007579 -0.001331 N01aU221 0.005924 0.003126 N01aU331 -0.005409 0.000284 N01aU121 0.005105 0.000657 N01aU131 -0.005331 0.004669 N01aU231 0.00063 -0.000135 N01aU112 -0.001609 -0.001904 N01aU222 0.003964 0.003875 N01aU332 -0.00004 -0.006235 N01aU122 -0.002005 -0.002575 N01aU132 0.001103 -0.005692 N01aU232 0.002307 -0.001492 C14aU111 0.000379 -0.002279 C14aU221 -0.007377 -0.019177 C14aU331 -0.000982 0.01248 C14aU121 -0.001546 -0.013015 C14aU131 0.001334 0.010663 C14aU231 0.009331 -0.001986 C14aU112 -0.002705 -0.000425 C14aU222 0.027786 -0.028216 C14aU332 -0.003306 -0.00589 C14aU122 0.002012 -0.001248 C14aU132 -0.003506 -0.004269 C14aU232 -0.004333 0.003108 C15aU111 -0.001062 -0.003401 C15aU221 -0.003332 -0.00781 C15aU331 -0.011773 0.010556 C15aU121 -0.007112 -0.012058 C15aU131 -0.00218 0.014454 C15aU231 0.004204 -0.004457 C15aU112 0.002698 -0.006935 C15aU222 0.001989 -0.007822 C15aU332 0.001108 -0.004091 C15aU122 -0.007615 0.012157 C15aU132 0.009682 -0.006036 C15aU232 -0.006105 0.004905 C17aU111 -0.000318 0.002513 C17aU221 0.007047 -0.006774 C17aU331 0.000514 0.004302 C17aU121 -0.004357 0.001002 C17aU131 -0.000328 0.006093 C17aU231 -0.001882 -0.003609 C17aU112 0.003493 0.003451 C17aU222 0.002358 -0.014178 C17aU332 -0.002114 0.003926 C17aU122 -0.01338 0.004088 C17aU132 0.000269 0.001632 C17aU232 -0.003711 -0.000331 C18aU111 -0.002074 0.008173 C18aU221 0.001518 -0.008264 C18aU331 -0.001227 0.012368 C18aU121 0.000632 -0.00212 C18aU131 -0.005705 0.005965 C18aU231 -0.006346 -0.003486 C18aU112 0.006814 -0.00372 C18aU222 -0.001391 0.000028 C18aU332 -0.000435 0.002286 C18aU122 -0.007764 -0.001782 C18aU132 0.003045 -0.00231 C18aU232 -0.012366 -0.003083 C20aU111 0.004391 0.000892 C20aU221 0.013188 -0.000935 C20aU331 0.000855 -0.000487 C20aU121 -0.003277 -0.006083 C20aU131 0.00043 0.001759 C20aU231 -0.003194 -0.0017 C20aU112 0.008794 -0.012718 C20aU222 -0.009292 -0.008068 C20aU332 0.003018 0.004992 C20aU122 -0.011414 0.003033 C20aU132 0.009626 -0.001644 C20aU232 -0.004008 0.002631 C21aU111 0.004741 -0.004282 C21aU221 -0.001395 -0.004948 C21aU331 0.00362 0.003691 C21aU121 -0.000108 -0.004773 C21aU131 -0.001969 -0.007413 C21aU231 -0.002649 -0.001729 C21aU112 -0.0021 0.001807 C21aU222 -0.019373 -0.003758 C21aU332 0.008353 -0.006623 C21aU122 0.001751 -0.001871 C21aU132 0.006112 -0.004277 C21aU232 0.000426 -0.000689 C22aU111 -0.001236 0.008126 C22aU221 -0.005769 -0.007577 C22aU331 0.000409 0.006194 C22aU121 -0.003305 0.006289 C22aU131 0.000985 0.010042 C22aU231 0.000826 -0.004952 C22aU112 -0.000432 0.000613 C22aU222 -0.00588 -0.006032 C22aU332 0.007099 -0.006142 C22aU122 -0.004416 0.000885 C22aU132 0.001978 -0.000093 C22aU232 -0.008504 0.002111 N13aU111 -0.000296 0.001829 N13aU221 0.004672 -0.016729 N13aU331 -0.01247 0.003902 N13aU121 -0.007666 -0.004424 N13aU131 -0.003528 0.007576 N13aU231 -0.001566 -0.005356 N13aU112 0.004321 0.00332 N13aU222 0.018268 -0.020353 N13aU332 0.000435 -0.003547 N13aU122 -0.003346 0.004208 N13aU132 0.00258 -0.002276 N13aU232 -0.012937 0.005579 C19aU111 0.007377 0.001217 C19aU221 0.001786 -0.014124 C19aU331 0.009147 0.009004 C19aU121 0.004375 0.007417 C19aU131 0.00274 0.000653 C19aU231 -0.002039 0.001451 C19aU112 -0.000257 -0.001343 C19aU222 -0.007034 0.007121 C19aU332 -0.003858 -0.003029 C19aU122 -0.008843 0.004675 C19aU132 0.002725 0.001479 C19aU232 -0.005203 0.004998 C24aU111 -0.012508 -0.001821 C24aU221 0.030727 -0.024624 C24aU331 -0.006963 0.012835 C24aU121 -0.002464 -0.011922 C24aU131 -0.011985 0.01752 C24aU231 0.003008 -0.000895 C24aU112 -0.01547 -0.019854 C24aU222 -0.003824 0.013832 C24aU332 0.003838 -0.005692 C24aU122 -0.004458 0.017939 C24aU132 -0.000717 -0.012135 C24aU232 0.002242 0.000884 O25aU111 -0.001838 0.009624 O25aU221 0.005044 -0.018769 O25aU331 0.009909 -0.009489 O25aU121 0.000597 -0.000729 O25aU131 -0.000802 0.001889 O25aU231 -0.003596 0.007839 O25aU112 -0.012368 -0.015913 O25aU222 -0.009031 0.011229 O25aU332 0.006044 -0.013406 O25aU122 -0.008564 0.004224 O25aU132 -0.003588 -0.010748 O25aU232 -0.005023 0.000821 C25aU111 -0.000038 0.001378 C25aU221 0.017682 -0.000652 C25aU331 0.007426 0.009744 C25aU121 0.00696 -0.028533 C25aU131 0.003093 0.028075 C25aU231 -0.011241 -0.007093 C25aU112 -0.035091 -0.024053 C25aU222 0.007945 -0.001023 C25aU332 0.015102 -0.004543 C25aU122 -0.008953 -0.009252 C25aU132 0.00182 0.000332 C25aU232 -0.012711 -0.011039 O26aU111 -0.012776 0.035272 O26aU221 0.008771 0.007773 O26aU331 -0.003944 0.013829 O26aU121 -0.006162 0.010525 O26aU131 0.006681 0.028466 O26aU231 -0.000088 -0.002826 O26aU112 -0.024243 -0.017491 O26aU222 0.014625 -0.008192 O26aU332 -0.013002 0.012576 O26aU122 0.017348 -0.003869 O26aU132 -0.016624 -0.003375 O26aU232 -0.005784 0.005796 O27aU111 0.005594 -0.001309 O27aU221 0.006662 0.02351 O27aU331 0.012671 0.003856 O27aU121 0.004859 -0.006343 O27aU131 -0.003881 0.015545 O27aU231 -0.019536 -0.004 O27aU112 -0.013117 -0.02347 O27aU222 -0.003358 -0.01675 O27aU332 -0.01452 -0.008974 O27aU122 0.021343 -0.010528 O27aU132 -0.030718 0.007119 O27aU232 -0.000528 0.009689 C28aU111 -0.028395 0.005372 C28aU221 0.005021 0.005615 C28aU331 -0.016989 -0.011633 C28aU121 0.00572 -0.003257 C28aU131 -0.026425 -0.010893 C28aU231 0.009343 0.000848 C28aU112 0.010125 0.013554 C28aU222 0.022596 0.003655 C28aU332 0.020193 0.01327 C28aU122 -0.002893 -0.012341 C28aU132 0.010824 0.007994 C28aU232 -0.010068 -0.020801 C30aU111 -0.016809 -0.001789 C30aU221 -0.002409 0.007304 C30aU331 -0.01163 -0.007871 C30aU121 -0.007113 -0.011545 C30aU131 -0.020432 -0.012581 C30aU231 -0.002785 -0.00662 C30aU112 -0.007949 0.015394 C30aU222 0.026731 -0.001616 C30aU332 0.015296 0.016339 C30aU122 -0.003235 -0.013309 C30aU132 0.007267 0.004988 C30aU232 0.005305 -0.004636 O29aU111 -0.017607 0.007286 O29aU221 -0.011182 0.012957 O29aU331 -0.035064 0.012283 O29aU121 0.01136 -0.01544 O29aU131 -0.0229 0.014257 O29aU231 0.012039 -0.014431 O29aU112 0.032158 0.000058 O29aU222 0.023222 -0.003216 O29aU332 0.053662 0.023532 O29aU122 0.000806 -0.021226 O29aU132 0.027613 0.011662 O29aU232 0.004499 -0.01009 C31aU111 -0.001298 0.003882 C31aU221 0.001918 -0.005009 C31aU331 0.009988 -0.012251 C31aU121 0.011749 0.012288 C31aU131 -0.0105 -0.004836 C31aU231 -0.007458 -0.004151 C31aU112 -0.00874 0.010134 C31aU222 0.015561 -0.00392 C31aU332 0.006849 -0.004457 C31aU122 0.013969 -0.007813 C31aU132 -0.001617 0.001233 C31aU232 -0.006722 -0.003461 C32aU111 -0.02067 0.016406 C32aU221 0.008823 0.000473 C32aU331 0.01393 -0.00952 C32aU121 -0.014629 -0.024899 C32aU131 -0.005647 -0.014319 C32aU231 -0.015108 -0.021687 C32aU112 -0.007722 0.024364 C32aU222 0.013656 -0.012585 C32aU332 -0.008569 0.004767 C32aU122 0.0242 -0.012366 C32aU132 0.000072 0.01073 C32aU232 0.007286 -0.000422 C33aU111 -0.013969 0.021866 C33aU221 0.017918 0.01896 C33aU331 0.007909 -0.018952 C33aU121 -0.018097 -0.02942 C33aU131 -0.007437 -0.008879 C33aU231 -0.017212 -0.002874 C33aU112 0.002071 0.01242 C33aU222 -0.000005 0.000986 C33aU332 0.005677 0.015597 C33aU122 -0.000774 -0.033462 C33aU132 -0.002086 0.003931 C33aU232 0.000513 -0.005691 C34aU111 0.008696 -0.009502 C34aU221 0.023643 -0.00162 C34aU331 -0.01073 -0.005106 C34aU121 0.014671 -0.001758 C34aU131 -0.034766 0.005399 C34aU231 -0.018594 0.030129 C34aU112 0.00325 -0.006163 C34aU222 -0.011642 -0.015014 C34aU332 0.0164 0.000787 C34aU122 0.008133 -0.017753 C34aU132 -0.00738 0.007041 C34aU232 -0.020184 -0.008858 C35aU111 -0.020293 -0.007943 C35aU221 0.01245 0.003644 C35aU331 -0.016306 -0.002845 C35aU121 0.00503 -0.001188 C35aU131 -0.029859 0.003518 C35aU231 0.000993 0.015569 C35aU112 0.00254 0.012777 C35aU222 -0.002051 -0.006752 C35aU332 0.0071 0.003865 C35aU122 -0.008474 -0.008002 C35aU132 -0.001712 0.011134 C35aU232 -0.010387 -0.003261