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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_octano1 _audit_creation_date 00-8-1 _audit_creation_method from_jana2000 _journal_name_full 'Acta Crystallographica, Section B' _journal_year 2001 _journal_volume 57 _journal_issue 3 _journal_page_first 378 _journal_page_last 385 _journal_paper_doi https://doi.org/10.1107/S0108768100020218 _publ_section_title ;Superspace description of the structure of the composite crystal urea/n-octane at room temperature ; _publ_contact_author_name 'Peral, I.' _publ_contact_author_address ; Departamento de Fisica de la Materia Condensada Universidad del Pais Vasco Apdo. 644 48080 Bilbao Spain ; _publ_contact_author_email 'wmbpeali@lg.ehu.es' _publ_contact_author_fax '0034(94)4648500' _publ_contact_author_phone '0034(94)946012000x5340' loop_ _publ_author_name _publ_author_address 'Peral, I.' ; Departamento de Fisica de la Materia Condensada Universidad del Pais Vasco Apartado 644 48080 Bilbao Spain ; 'Madariaga, G.' ; Departamento de Fisica de la Materia Condensada Universidad del Pais Vasco Apartado 644 48080 Bilbao Spain ; 'Petricek, V.' ; Institute of Physics Academy of Sciences of the Czech Republic Na Slovance 2 182 21 Prague 8 Czech Republic ; 'Breczewski, T.' ; Departamento Fisica Aplicada II Universidad del Pais Vasco Apartado 644 48080 Bilbao Spain ; _chemical_name_common 'octane+urea inclusion compound' _chemical_formula_moiety 'C6 O6 N12 H24+0.893(C8 H18)' _chemical_formula_sum 'C13.144 O6 N12 H40.074' _chemical_formula_weight 462.35 _computing_data_collection 'STOE IPDS' _computing_cell_refinement 'STOE IPDS' _computing_data_reduction 'STOE IPDS' _computing_structure_solution 'JANA2000 (Petricek et al, 2000)' _computing_structure_refinement 'JANA2000 (Petricel et al, 2000)' _computing_molecular_graphics ? _computing_publication_material 'JANA2000 (Petricek et al, 2000)' _cell_length_a 8.226(4) _cell_length_b 8.226(4) _cell_length_c 11.019(4) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 645.7(4) _cell_formula_units_Z 6 _cell_measurement_temperature 293 _cell_measurement_reflns_used 608 _cell_measurement_theta_max 26.08 _cell_measurement_theta_min 2.86 _cell_measurement_wavelength 0.71073 _cell_modulation_dimension 1 loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.00000 0.00000 0.89300 _cell_subsystems_number 2 loop_ _cell_subsystem_code _cell_subsystem_description _cell_subsystem_matrix_W_1_1 _cell_subsystem_matrix_W_1_2 _cell_subsystem_matrix_W_1_3 _cell_subsystem_matrix_W_1_4 _cell_subsystem_matrix_W_2_1 _cell_subsystem_matrix_W_2_2 _cell_subsystem_matrix_W_2_3 _cell_subsystem_matrix_W_2_4 _cell_subsystem_matrix_W_3_1 _cell_subsystem_matrix_W_3_2 _cell_subsystem_matrix_W_3_3 _cell_subsystem_matrix_W_3_4 _cell_subsystem_matrix_W_4_1 _cell_subsystem_matrix_W_4_2 _cell_subsystem_matrix_W_4_3 _cell_subsystem_matrix_W_4_4 1 '1st subsystem: urea' 1 0 0 0 0 1 0 0 0 0 1 0 0 0 0 1 2 '2nd subsystem: octane' 1 0 0 0 0 1 0 0 0 0 0 1 0 0 1 0 _space_group_crystal_system hexagonal _space_group_ssg_name_IT P6122(00\g) loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 x1-x2,x1,1/6+x3,x4 3 -x2,-x1,5/6-x3,-x4 4 -x2,x1-x2,1/3+x3,x4 5 x1-x2,-x2,-x3,-x4 6 -x1,-x2,1/2+x3,x4 7 x1,x1-x2,1/6-x3,-x4 8 -x1+x2,-x1,2/3+x3,x4 9 x2,x1,1/3-x3,-x4 10 x2,-x1+x2,5/6+x3,x4 11 -x1+x2,x2,1/2-x3,-x4 12 -x1,-x1+x2,2/3-x3,-x4 loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source _atom_type_scat_versus_stol_list C 0 12 0.003 0.002 International_Tables_Vol_C ; stol 0.00 0.05 0.10 0.15 0.20 0.25 0.30 0.35 0.40 f 6.000 5.749 5.108 4.310 3.560 2.950 2.494 2.171 1.948 stol 0.45 0.50 0.55 0.60 0.65 0.70 0.75 0.80 0.85 f 1.794 1.686 1.604 1.537 1.479 1.425 1.373 1.321 1.270 stol 0.90 0.95 1.00 1.05 1.10 1.15 1.20 1.25 1.30 f 1.218 1.167 1.115 1.064 1.014 0.964 0.916 0.869 0.823 stol 1.35 1.40 1.45 1.50 1.55 1.60 1.65 1.70 1.75 f 0.779 0.737 0.696 0.657 0.621 0.586 0.553 0.523 0.494 stol 1.80 1.85 1.90 1.95 2.00 2.05 2.10 2.15 2.20 f 0.467 0.442 0.419 0.398 0.379 0.361 0.345 0.330 0.317 stol 2.25 2.30 2.35 2.40 2.45 2.50 2.55 2.60 2.65 f 0.305 0.294 0.284 0.276 0.268 0.261 0.255 0.250 0.245 ; O 0 12 0.011 0.006 International_Tables_Vol_C ; stol 0.00 0.05 0.10 0.15 0.20 0.25 0.30 0.35 0.40 f 8.000 7.798 7.246 6.472 5.623 4.808 4.089 3.489 3.006 stol 0.45 0.50 0.55 0.60 0.65 0.70 0.75 0.80 0.85 f 2.628 2.337 2.115 1.946 1.816 1.715 1.634 1.568 1.512 stol 0.90 0.95 1.00 1.05 1.10 1.15 1.20 1.25 1.30 f 1.463 1.419 1.377 1.337 1.298 1.260 1.221 1.183 1.145 stol 1.35 1.40 1.45 1.50 1.55 1.60 1.65 1.70 1.75 f 1.108 1.070 1.033 0.997 0.961 0.926 0.891 0.857 0.824 stol 1.80 1.85 1.90 1.95 2.00 2.05 2.10 2.15 2.20 f 0.792 0.761 0.731 0.702 0.674 0.647 0.621 0.597 0.573 stol 2.25 2.30 2.35 2.40 2.45 2.50 2.55 2.60 2.65 f 0.551 0.530 0.509 0.490 0.472 0.455 0.439 0.424 0.410 ; N 0 24 0.006 0.003 International_Tables_Vol_C ; stol 0.00 0.05 0.10 0.15 0.20 0.25 0.30 0.35 0.40 f 7.000 6.775 6.186 5.388 4.560 3.820 3.218 2.751 2.398 stol 0.45 0.50 0.55 0.60 0.65 0.70 0.75 0.80 0.85 f 2.134 1.940 1.798 1.693 1.614 1.551 1.497 1.448 1.401 stol 0.90 0.95 1.00 1.05 1.10 1.15 1.20 1.25 1.30 f 1.356 1.311 1.266 1.221 1.176 1.132 1.088 1.045 1.002 stol 1.35 1.40 1.45 1.50 1.55 1.60 1.65 1.70 1.75 f 0.961 0.920 0.881 0.842 0.805 0.769 0.734 0.701 0.668 stol 1.80 1.85 1.90 1.95 2.00 2.05 2.10 2.15 2.20 f 0.637 0.606 0.577 0.549 0.522 0.495 0.470 0.445 0.421 stol 2.25 2.30 2.35 2.40 2.45 2.50 2.55 2.60 2.65 f 0.397 0.374 0.352 0.330 0.308 0.287 0.266 0.245 0.224 ; H 0 48 0.000 0.000 International_Tables_Vol_C ; stol 0.00 0.05 0.10 0.15 0.20 0.25 0.30 0.35 0.40 f 1.000 0.960 0.854 0.713 0.568 0.438 0.331 0.248 0.184 stol 0.45 0.50 0.55 0.60 0.65 0.70 0.75 0.80 0.85 f 0.138 0.103 0.078 0.060 0.046 0.036 0.028 0.022 0.018 stol 0.90 0.95 1.00 1.05 1.10 1.15 1.20 1.25 1.30 f 0.014 0.011 0.009 0.007 0.006 0.005 0.005 0.004 0.004 stol 1.35 1.40 1.45 1.50 1.55 1.60 1.65 1.70 1.75 f 0.003 0.003 0.003 0.003 0.003 0.003 0.003 0.003 0.003 stol 1.80 1.85 1.90 1.95 2.00 2.05 2.10 2.15 2.20 f 0.003 0.003 0.003 0.003 0.003 0.003 0.003 0.003 0.003 stol 2.25 2.30 2.35 2.40 2.45 2.50 2.55 2.60 2.65 f 0.003 0.003 0.003 0.003 0.003 0.003 0.003 0.003 0.003 ; _exptl_crystal_type_of_structure comp _exptl_crystal_colour 'colourless' _exptl_crystal_description 'hexagonal prism' _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.189 _exptl_crystal_density_meas ? _exptl_crystal_density_meas_temp ? _exptl_crystal_density_method ? _exptl_crystal_F_000 251 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min 1.000 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_coefficient_mu 0.09 _exptl_special_details ;Data were recorded at 293K using the Stoe Imaging Plate system. The \f-range was 0-200\% with an increment of 2\%. Exposure timeper frame was 3 min and the distance of the imaging plate was 70mm. For integration a dynamic profile function was used (Minimum profile diameter= 15 pixels; Maximum profile diameter= 19 pixels.) ; _diffrn_ambient_temperature 293 _diffrn_measurement_device 'Stoe IPDS' _diffrn_measurement_device_type 'Imaging plate ' _diffrn_measurement_method ? _diffrn_radiation_probe 'x-ray' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_source xray_tube _diffrn_radiation_monochromator graphite _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_index_m_1_min 0 _diffrn_reflns_limit_index_m_1_max 0 _reflns_limit_h_min 1 _reflns_limit_h_max 10 _reflns_limit_k_min -8 _reflns_limit_k_max 0 _reflns_limit_l_min 0 _reflns_limit_l_max 12 _reflns_limit_index_m_1_min 0 _reflns_limit_index_m_1_max 0 _diffrn_reflns_number 4915 _diffrn_reflns_theta_min 2.86 _diffrn_reflns_theta_max 26.08 _diffrn_reflns_av_R_equivalents 0.0847 _diffrn_reflns_av_unetI/netI 0.0311 _reflns_threshold_expression 3\s _reflns_number_total 418 _reflns_number_gt 278 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w=1/(\s^2^(F)+0.0001F^2^)' _refine_ls_R_factor_gt 0.0551 _refine_ls_wR_factor_gt 0.0627 _refine_ls_R_factor_all 0.0807 _refine_ls_wR_factor_ref 0.0633 _refine_ls_number_reflns 418 _refine_ls_number_parameters 28 _refine_ls_goodness_of_fit_ref 3.14 _refine_ls_goodness_of_fit_gt 2.54 _refine_ls_shift/su_max 0.0108 _refine_ls_shift/su_mean 0.0031 _refine_diff_density_max 1.27 _refine_diff_density_min -0.19 _refine_ls_extinction_method 'none' _refine_ls_extinction_coef ? _refine_special_details ;Guest molecules were located using three dummy atoms marked with DA in the atom list ; loop_ _atom_site_label _atom_site_description _atom_site_type_symbol _atom_site_subsystem_code _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv O . O 1 2 1 0.6404(2) 0.3202(1) 0.083333 0.0375(8) C . C 1 2 1 0.8164(4) 0.4082(2) 0.083333 0.035(1) N . N 1 1 1 0.9128(3) 0.4340(3) 0.1854(2) 0.049(1) Uh1 . H 1 1 1 0.858(3) 0.392(3) 0.245(2) 0.043(5) Uh2 . H 1 1 1 1.029(3) 0.481(3) 0.187(2) 0.043(5) Centera 'DA' C 2 12 0 0 0 0 0.037995 Xa 'DA' C 2 2 0 0.121566 0 0 0.037995 Ya 'DA' C 2 6 0 0 0 0.081674 0.037995 Cg1a . C 2 1 0.166667 -0.052638 0 0.050025 0.166954 H11a . H 2 1 0.166667 -0.06551 0.114544 0.050025 0.166954 H12a . H 2 1 0.166667 -0.180053 -0.114544 0.050025 0.166954 Cg2a . C 2 1 0.166667 0.052638 0 0.150076 0.166954 H21a . H 2 1 0.166667 0.180053 0.114544 0.150076 0.166954 H22a . H 2 1 0.166667 0.06551 -0.114544 0.150076 0.166954 Cg3a . C 2 1 0.166667 -0.052638 0 0.250127 0.166954 H31a . H 2 1 0.166667 -0.06551 0.114544 0.250127 0.166954 H32a . H 2 1 0.166667 -0.180053 -0.114544 0.250127 0.166954 Cg4a . C 2 1 0.166667 0.052638 0 0.350178 0.166954 H41a . H 2 1 0.166667 0.180053 0.114544 0.350178 0.166954 H42a . H 2 1 0.166667 0.06551 -0.114544 0.350178 0.166954 H43a . H 2 1 0.166667 0.122781 0 0.416824 0.166954 loop_ _atom_site_aniso_label _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 O 0.033(1) 0.0464(9) 0.028(1) 0.0167(6) 0 -0.0020(8) C 0.045(2) 0.036(1) 0.028(2) 0.0223(9) 0 -0.006(1) N 0.036(1) 0.075(2) 0.027(1) 0.021(1) -0.001(1) 0.005(1) Cg1a 0.100431 0.100431 0.3 0.050216 0 0 H11a 0.100431 0.100431 0.3 0.050216 0 0 H12a 0.100431 0.100431 0.3 0.050216 0 0 Cg2a 0.100431 0.100431 0.3 0.050216 0 0 H21a 0.100431 0.100431 0.3 0.050216 0 0 H22a 0.100431 0.100431 0.3 0.050216 0 0 Cg3a 0.100431 0.100431 0.3 0.050216 0 0 H31a 0.100431 0.100431 0.3 0.050216 0 0 H32a 0.100431 0.100431 0.3 0.050216 0 0 Cg4a 0.100431 0.100431 0.3 0.050216 0 0 H41a 0.100431 0.100431 0.3 0.050216 0 0 H42a 0.100431 0.100431 0.3 0.050216 0 0 H43a 0.100431 0.100431 0.3 0.050216 0 0 loop_ _atom_site_Fourier_wave_vector_seq_id _atom_site_Fourier_wave_vector_x _atom_site_Fourier_wave_vector_y _atom_site_Fourier_wave_vector_z 1 0.00000 0.00000 0.89300 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 Cex1 Centera x 1 Cey1 Centera y 1 Cez1 Centera z 1 Xax1 Xa x 1 Xay1 Xa y 1 Xaz1 Xa z 1 Yax1 Ya x 1 Yay1 Ya y 1 Yaz1 Ya z 1 Cg1ax1 Cg1a x 1 Cg1ay1 Cg1a y 1 Cg1az1 Cg1a z 1 H11ax1 H11a x 1 H11ay1 H11a y 1 H11az1 H11a z 1 H12ax1 H12a x 1 H12ay1 H12a y 1 H12az1 H12a z 1 Cg2ax1 Cg2a x 1 Cg2ay1 Cg2a y 1 Cg2az1 Cg2a z 1 H21ax1 H21a x 1 H21ay1 H21a y 1 H21az1 H21a z 1 H22ax1 H22a x 1 H22ay1 H22a y 1 H22az1 H22a z 1 Cg3ax1 Cg3a x 1 Cg3ay1 Cg3a y 1 Cg3az1 Cg3a z 1 H31ax1 H31a x 1 H31ay1 H31a y 1 H31az1 H31a z 1 H32ax1 H32a x 1 H32ay1 H32a y 1 H32az1 H32a z 1 Cg4ax1 Cg4a x 1 Cg4ay1 Cg4a y 1 Cg4az1 Cg4a z 1 H41ax1 H41a x 1 H41ay1 H41a y 1 H41az1 H41a z 1 H42ax1 H42a x 1 H42ay1 H42a y 1 H42az1 H42a z 1 H43ax1 H43a x 1 H43ay1 H43a y 1 H43az1 H43a z 1 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Cex1 -0.0376(16) -0.02169(94) Cey1 0 -0.0434(19) Cez1 0 0 Xax1 -0.0376(16) -0.02169(94) Xay1 0 -0.0434(19) Xaz1 0 0 Yax1 -0.0376(16) -0.02169(94) Yay1 0 -0.0434(19) Yaz1 0 0 Cg1ax1 -0.0376(16) -0.02169(94) Cg1ay1 0 -0.0434(19) Cg1az1 0 0 H11ax1 -0.0376(16) -0.02169(94) H11ay1 0 -0.0434(19) H11az1 0 0 H12ax1 -0.0376(16) -0.02169(94) H12ay1 0 -0.0434(19) H12az1 0 0 Cg2ax1 -0.0376(16) -0.02169(94) Cg2ay1 0 -0.0434(19) Cg2az1 0 0 H21ax1 -0.0376(16) -0.02169(94) H21ay1 0 -0.0434(19) H21az1 0 0 H22ax1 -0.0376(16) -0.02169(94) H22ay1 0 -0.0434(19) H22az1 0 0 Cg3ax1 -0.0376(16) -0.02169(94) Cg3ay1 0 -0.0434(19) Cg3az1 0 0 H31ax1 -0.0376(16) -0.02169(94) H31ay1 0 -0.0434(19) H31az1 0 0 H32ax1 -0.0376(16) -0.02169(94) H32ay1 0 -0.0434(19) H32az1 0 0 Cg4ax1 -0.0376(16) -0.02169(94) Cg4ay1 0 -0.0434(19) Cg4az1 0 0 H41ax1 -0.0376(16) -0.02169(94) H41ay1 0 -0.0434(19) H41az1 0 0 H42ax1 -0.0376(16) -0.02169(94) H42ay1 0 -0.0434(19) H42az1 0 0 H43ax1 -0.0376(16) -0.02169(94) H43ay1 0 -0.0434(19) H43az1 0 0 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 O C 1.254(3) . . O N 2.250(3) . . O N 2.250(2) . 7_555 O N 2.988(2) . 9_545 O N 2.988(4) . 10_564 O Uh1 2.38(2) . . O Uh1 2.38(2) . 7_555 O Uh1 2.29(2) . 8_664 O Uh1 2.29(3) . 11_655 O Uh2 2.19(2) . 9_545 O Uh2 2.19(3) . 10_564 C N 1.330(3) . . C N 1.330(2) . 7_555 C Uh1 1.83(2) . . C Uh1 1.83(2) . 7_555 C Uh1 2.95(2) . 8_664 C Uh1 2.95(3) . 11_655 C Uh2 1.92(2) . . C Uh2 1.92(2) . 7_555 C H11a 3.0208 . 1_655 C H11a 3.0208 . 1_656 C H11a 3.0208 . 7_666 C H12a 3.1418 . 9_666 C H12a 3.1417 . 10_655 C H12a 3.1417 . 10_656 C H21a 3.1418 . 3_666 C H21a 3.1417 . 4_655 C H22a 3.0208 . 6_655 C H22a 3.0208 . 6_656 C H22a 3.0208 . 12_666 C H31a 3.0208 . 1_655 C H31a 3.0208 . 7_666 C H32a 3.1418 . 9_666 C H32a 3.1417 . 10_655 C H41a 3.1418 . 3_666 C H41a 3.1417 . 4_655 C H42a 3.0208 . 6_655 C H42a 3.0208 . 12_666 N N 2.278(3) . 7_555 N Uh1 0.77(2) . . N Uh1 2.97(3) . 7_555 N Uh2 0.83(2) . . N Uh2 2.46(2) . 7_555 N H11a 2.7211 . 1_655 N H11a 2.7211 . 1_656 N H11a 3.0897 . 7_666 N H12a 3.0897 . 2_666 N H12a 2.7211 . 5_656 N H12a 2.9264 . 8_656 N H12a 3.2719 . 11_666 N H21a 2.9264 . 2_655 N H21a 2.9264 . 2_656 N H21a 3.2933 . 3_666 N H21a 2.9249 . 4_655 N H21a 2.9249 . 4_656 N H21a 3.2719 . 5_666 N H22a 2.7211 . 6_655 N H22a 2.7211 . 6_656 N H22a 3.0897 . 12_666 N H31a 2.7211 . 1_655 N H31a 2.7211 . 1_656 N H31a 3.0897 . 7_666 N H31a 3.253 . 10_655 N H32a 2.7211 . 5_656 N H32a 2.9264 . 8_655 N H32a 2.9264 . 8_656 N H32a 2.9249 . 10_655 N H32a 2.9249 . 10_656 N H41a 2.9264 . 2_655 N H41a 2.9249 . 4_655 N H41a 2.7211 . 11_656 N H42a 2.7211 . 6_655 N H42a 2.9249 . 9_656 N H43a 2.9837 . 4_655 N H43a 2.9837 . 9_656 Uh1 Uh1 2.67(5) . 11_655 Uh1 Uh1 2.81(3) . 12_765 Uh1 Uh2 1.37(3) . . Uh1 Uh2 2.71(3) . 12_765 Uh1 H11a 2.6528 . 1_656 Uh1 H11a 3.2523 . 7_666 Uh1 H12a 2.6528 . 5_656 Uh1 H12a 2.8048 . 10_656 Uh1 H21a 2.9877 . 2_655 Uh1 H21a 2.9877 . 2_656 Uh1 H21a 2.8048 . 4_655 Uh1 H21a 2.8048 . 4_656 Uh1 H21a 2.6528 . 11_656 Uh1 H22a 2.6528 . 6_655 Uh1 H22a 2.6528 . 6_656 Uh1 H22a 3.2523 . 12_666 Uh1 H31a 2.6528 . 1_655 Uh1 H31a 2.6528 . 1_656 Uh1 H31a 2.8047 . 3_656 Uh1 H32a 2.6528 . 5_656 Uh1 H32a 2.9877 . 8_655 Uh1 H32a 2.9877 . 8_656 Uh1 H32a 2.8048 . 10_655 Uh1 H32a 2.8048 . 10_656 Uh1 H41a 2.9877 . 2_655 Uh1 H41a 2.8048 . 4_655 Uh1 H41a 2.6528 . 11_656 Uh1 H42a 2.6528 . 6_655 Uh1 H42a 2.6528 . 6_656 Uh1 H42a 2.8047 . 9_656 Uh1 H43a 2.9752 . 4_655 Uh1 H43a 2.9752 . 9_656 Uh2 Uh2 2.36(3) . 7_555 Uh2 H11a 2.7105 . 1_656 Uh2 H11a 2.893 . 10_656 Uh2 H11a 2.6391 . 12_656 Uh2 H12a 2.6391 . 8_655 Uh2 H12a 2.6391 . 8_656 Uh2 H12a 3.1873 . 11_666 Uh2 H21a 2.6391 . 2_655 Uh2 H21a 2.6391 . 2_656 Uh2 H21a 3.0063 . 4_655 Uh2 H21a 3.0063 . 4_656 Uh2 H21a 3.1873 . 5_666 Uh2 H21a 2.7105 . 11_656 Uh2 H22a 2.893 . 4_655 Uh2 H22a 2.893 . 4_656 Uh2 H22a 2.7105 . 6_655 Uh2 H22a 2.7105 . 6_656 Uh2 H22a 2.6391 . 7_656 Uh2 H22a 3.2467 . 12_666 Uh2 H31a 2.7105 . 1_655 Uh2 H31a 2.7105 . 1_656 Uh2 H31a 3.2467 . 7_666 Uh2 H31a 2.893 . 10_655 Uh2 H31a 2.893 . 10_656 Uh2 H31a 2.6391 . 12_656 Uh2 H32a 2.7105 . 5_656 Uh2 H32a 2.6391 . 8_655 Uh2 H32a 2.6391 . 8_656 Uh2 H32a 3.0063 . 10_655 Uh2 H32a 3.1873 . 11_666 Uh2 H41a 2.6391 . 2_655 Uh2 H41a 3.0063 . 4_655 Uh2 H41a 2.893 . 9_656 Uh2 H41a 2.7105 . 11_656 Uh2 H42a 2.893 . 4_655 Uh2 H42a 2.7105 . 6_655 Uh2 H42a 2.6391 . 7_656 Uh2 H42a 3.0063 . 9_656 Uh2 H43a 2.8351 . 4_655 Uh2 H43a 2.8351 . 9_656 Cg1a Cg1a 0.433 . 2_555 Cg1a Cg1a 1.3083 . 3_555 Cg1a Cg1a 0.75 . 4_555 Cg1a Cg1a 1.2345 . 5_555 Cg1a Cg1a 0.866 . 6_555 Cg1a Cg1a 1.3083 . 7_555 Cg1a Cg1a 0.75 . 8_555 Cg1a Cg1a 1.4445 . 9_555 Cg1a Cg1a 0.433 . 10_555 Cg1a Cg1a 1.508 . 11_555 Cg1a Cg1a 1.4445 . 12_555 Cg1a H11a 0.9994 . . Cg1a H11a 0.9078 . 2_555 Cg1a H11a 1.5324 . 3_555 Cg1a H11a 1.3034 . 4_555 Cg1a H11a 1.5883 . 5_555 Cg1a H11a 1.6577 . 6_555 Cg1a H11a 1.89 . 7_555 Cg1a H11a 1.7096 . 8_555 Cg1a H11a 2.1087 . 9_555 Cg1a H11a 1.4311 . 10_555 Cg1a H11a 2.0669 . 11_555 Cg1a H11a 1.7952 . 12_555 Cg1a H12a 0.9994 . . Cg1a H12a 1.4311 . 2_555 Cg1a H12a 1.89 . 3_555 Cg1a H12a 1.7096 . 4_555 Cg1a H12a 1.5883 . 5_555 Cg1a H12a 1.6577 . 6_555 Cg1a H12a 1.5324 . 7_555 Cg1a H12a 1.3034 . 8_555 Cg1a H12a 1.7952 . 9_555 Cg1a H12a 0.9078 . 10_555 Cg1a H12a 2.0669 . 11_555 Cg1a H12a 2.1087 . 12_555 Cg1a Cg2a 1.508 . . Cg1a Cg2a 1.4445 . 2_555 Cg1a Cg2a 2.5805 . 3_555 Cg1a Cg2a 1.3083 . 4_555 Cg1a Cg2a 2.6165 . 5_555 Cg1a Cg2a 1.2345 . 6_555 Cg1a Cg2a 2.5805 . 7_555 Cg1a Cg2a 1.3083 . 8_555 Cg1a Cg2a 2.5067 . 9_555 Cg1a Cg2a 1.4445 . 10_555 Cg1a Cg2a 2.4691 . 11_555 Cg1a Cg2a 2.5067 . 12_555 Cg1a H21a 2.0669 . . Cg1a H21a 1.7952 . 2_555 Cg1a H21a 2.792 . 3_555 Cg1a H21a 1.5324 . 4_555 Cg1a H21a 2.9739 . 5_555 Cg1a H21a 1.5883 . 6_555 Cg1a H21a 1.89 . 8_555 Cg1a H21a 2.8538 . 9_555 Cg1a H21a 2.1087 . 10_555 Cg1a H21a 2.6637 . 11_555 Cg1a H21a 2.6307 . 12_555 Cg1a H22a 2.0669 . . Cg1a H22a 2.1087 . 2_555 Cg1a H22a 1.89 . 4_555 Cg1a H22a 2.9739 . 5_555 Cg1a H22a 1.5883 . 6_555 Cg1a H22a 2.792 . 7_555 Cg1a H22a 1.5324 . 8_555 Cg1a H22a 2.6307 . 9_555 Cg1a H22a 1.7952 . 10_555 Cg1a H22a 2.6637 . 11_555 Cg1a H22a 2.8538 . 12_555 Cg1a Cg3a 2.4691 . . Cg1a Cg3a 2.5068 . 2_555 Cg1a Cg3a 2.5805 . 4_555 Cg1a Cg3a 2.6165 . 6_555 Cg1a Cg3a 2.5805 . 8_555 Cg1a Cg3a 2.5068 . 10_555 Cg1a H31a 2.6637 . . Cg1a H31a 2.6307 . 2_555 Cg1a H31a 2.792 . 4_555 Cg1a H31a 2.974 . 6_555 Cg1a H31a 2.8538 . 10_555 Cg1a H32a 2.6637 . . Cg1a H32a 2.8538 . 2_555 Cg1a H32a 2.9739 . 6_555 Cg1a H32a 2.792 . 8_555 Cg1a H32a 2.6307 . 10_555 H11a H11a 1.2984 . 2_555 H11a H11a 1.2987 . 3_555 H11a H11a 2.249 . 4_555 H11a H11a 2.0463 . 5_555 H11a H11a 2.5969 . 6_555 H11a H11a 2.7197 . 7_555 H11a H11a 2.249 . 8_555 H11a H11a 2.8469 . 9_555 H11a H11a 1.2984 . 10_555 H11a H11a 2.3674 . 11_555 H11a H11a 1.5477 . 12_555 H11a H12a 1.632 . . H11a H12a 2.4233 . 2_555 H11a H12a 1.7916 . 3_555 H11a H12a 2.5653 . 4_555 H11a H12a 1.2345 . 5_555 H11a H12a 2.02 . 6_555 H11a H12a 1.7916 . 7_555 H11a H12a 0.9334 . 8_555 H11a H12a 2.5655 . 9_555 H11a H12a 0.4034 . 10_555 H11a H12a 2.8754 . 11_555 H11a H12a 2.5655 . 12_555 H11a Cg2a 2.0669 . . H11a Cg2a 1.7952 . 2_555 H11a Cg2a 1.5324 . 4_555 H11a Cg2a 2.9739 . 5_555 H11a Cg2a 1.5883 . 6_555 H11a Cg2a 2.792 . 7_555 H11a Cg2a 1.89 . 8_555 H11a Cg2a 2.6307 . 9_555 H11a Cg2a 2.1087 . 10_555 H11a Cg2a 2.6637 . 11_555 H11a Cg2a 2.8538 . 12_555 H11a H21a 2.3674 . . H11a H21a 1.5477 . 2_555 H11a H21a 1.2988 . 4_555 H11a H21a 2.0463 . 6_555 H11a H21a 2.7197 . 8_555 H11a H21a 2.7897 . 9_555 H11a H21a 2.8469 . 10_555 H11a H21a 2.4691 . 11_555 H11a H21a 2.7897 . 12_555 H11a H22a 2.8754 . . H11a H22a 2.5655 . 2_555 H11a H22a 1.7917 . 4_555 H11a H22a 1.2345 . 6_555 H11a H22a 2.6396 . 7_555 H11a H22a 1.7917 . 8_555 H11a H22a 2.5018 . 9_555 H11a H22a 2.5655 . 10_555 H11a H22a 2.9597 . 11_555 H11a Cg3a 2.6637 . . H11a Cg3a 2.8538 . 2_555 H11a Cg3a 2.974 . 6_555 H11a Cg3a 2.792 . 8_555 H11a Cg3a 2.6307 . 10_555 H11a H31a 2.4691 . . H11a H31a 2.7897 . 2_555 H11a H31a 2.7897 . 10_555 H11a H32a 2.9597 . . H11a H32a 2.6396 . 8_555 H11a H32a 2.5018 . 10_555 H12a H12a 1.2984 . 2_555 H12a H12a 2.7197 . 3_555 H12a H12a 2.2489 . 4_555 H12a H12a 2.0463 . 5_555 H12a H12a 2.5969 . 6_555 H12a H12a 1.2987 . 7_555 H12a H12a 2.2489 . 8_555 H12a H12a 1.5476 . 9_555 H12a H12a 1.2984 . 10_555 H12a H12a 2.3673 . 11_555 H12a H12a 2.8469 . 12_555 H12a Cg2a 2.0669 . . H12a Cg2a 2.1087 . 2_555 H12a Cg2a 2.792 . 3_555 H12a Cg2a 1.89 . 4_555 H12a Cg2a 2.9739 . 5_555 H12a Cg2a 1.5883 . 6_555 H12a Cg2a 1.5324 . 8_555 H12a Cg2a 2.8538 . 9_555 H12a Cg2a 1.7952 . 10_555 H12a Cg2a 2.6637 . 11_555 H12a Cg2a 2.6307 . 12_555 H12a H21a 2.8754 . . H12a H21a 2.5655 . 2_555 H12a H21a 2.6396 . 3_555 H12a H21a 1.7916 . 4_555 H12a H21a 1.2345 . 6_555 H12a H21a 1.7916 . 8_555 H12a H21a 2.5655 . 10_555 H12a H21a 2.9597 . 11_555 H12a H21a 2.5018 . 12_555 H12a H22a 2.3674 . . H12a H22a 2.8469 . 2_555 H12a H22a 2.7197 . 4_555 H12a H22a 2.0463 . 6_555 H12a H22a 1.2988 . 8_555 H12a H22a 2.7897 . 9_555 H12a H22a 1.5477 . 10_555 H12a H22a 2.4691 . 11_555 H12a H22a 2.7897 . 12_555 H12a Cg3a 2.6637 . . H12a Cg3a 2.6307 . 2_555 H12a Cg3a 2.792 . 4_555 H12a Cg3a 2.9739 . 6_555 H12a Cg3a 2.8538 . 10_555 H12a H31a 2.9597 . . H12a H31a 2.5018 . 2_555 H12a H31a 2.6396 . 4_555 H12a H32a 2.4691 . . H12a H32a 2.7897 . 2_555 H12a H32a 2.7897 . 10_555 Cg2a Cg2a 0.433 . 2_555 Cg2a Cg2a 0.75 . 4_555 Cg2a Cg2a 0.866 . 6_555 Cg2a Cg2a 0.75 . 8_555 Cg2a Cg2a 0.433 . 10_555 Cg2a H21a 0.9994 . . Cg2a H21a 1.4311 . 2_555 Cg2a H21a 1.7096 . 4_555 Cg2a H21a 1.6577 . 6_555 Cg2a H21a 1.3034 . 8_555 Cg2a H21a 0.9078 . 10_555 Cg2a H22a 0.9994 . . Cg2a H22a 0.9078 . 2_555 Cg2a H22a 1.3034 . 4_555 Cg2a H22a 1.6577 . 6_555 Cg2a H22a 1.7096 . 8_555 Cg2a H22a 1.4311 . 10_555 Cg2a Cg3a 1.508 . . Cg2a Cg3a 1.4445 . 2_555 Cg2a Cg3a 1.3083 . 4_555 Cg2a Cg3a 1.2345 . 6_555 Cg2a Cg3a 1.3083 . 8_555 Cg2a Cg3a 1.4445 . 10_555 Cg2a H31a 2.0669 . . Cg2a H31a 2.1087 . 2_555 Cg2a H31a 1.89 . 4_555 Cg2a H31a 1.5883 . 6_555 Cg2a H31a 1.5324 . 8_555 Cg2a H31a 1.7952 . 10_555 Cg2a H32a 2.0669 . . Cg2a H32a 1.7952 . 2_555 Cg2a H32a 1.5324 . 4_555 Cg2a H32a 1.5883 . 6_555 Cg2a H32a 1.89 . 8_555 Cg2a H32a 2.1087 . 10_555 Cg2a Cg4a 2.4691 . . Cg2a Cg4a 2.5068 . 2_555 Cg2a Cg4a 2.5805 . 4_555 Cg2a Cg4a 2.6165 . 6_555 Cg2a Cg4a 2.5805 . 8_555 Cg2a Cg4a 2.5068 . 10_555 Cg2a H41a 2.6637 . . Cg2a H41a 2.8538 . 2_555 Cg2a H41a 2.9739 . 6_555 Cg2a H41a 2.792 . 8_555 Cg2a H41a 2.6307 . 10_555 Cg2a H42a 2.6637 . . Cg2a H42a 2.6307 . 2_555 Cg2a H42a 2.792 . 4_555 Cg2a H42a 2.974 . 6_555 Cg2a H42a 2.8538 . 10_555 H21a H21a 1.2984 . 2_555 H21a H21a 2.2489 . 4_555 H21a H21a 2.5969 . 6_555 H21a H21a 2.2489 . 8_555 H21a H21a 1.2984 . 10_555 H21a H22a 1.632 . . H21a H22a 0.4034 . 2_555 H21a H22a 0.9334 . 4_555 H21a H22a 2.02 . 6_555 H21a H22a 2.5653 . 8_555 H21a H22a 2.4233 . 10_555 H21a Cg3a 2.0669 . . H21a Cg3a 2.1087 . 2_555 H21a Cg3a 1.89 . 4_555 H21a Cg3a 1.5883 . 6_555 H21a Cg3a 1.5324 . 8_555 H21a Cg3a 1.7952 . 10_555 H21a H31a 2.3674 . . H21a H31a 2.8469 . 2_555 H21a H31a 2.7197 . 4_555 H21a H31a 2.0463 . 6_555 H21a H31a 1.2988 . 8_555 H21a H31a 1.5477 . 10_555 H21a H32a 2.8754 . . H21a H32a 2.5655 . 2_555 H21a H32a 1.7916 . 4_555 H21a H32a 1.2345 . 6_555 H21a H32a 1.7916 . 8_555 H21a H32a 2.5655 . 10_555 H21a Cg4a 2.6637 . . H21a Cg4a 2.6307 . 2_555 H21a Cg4a 2.792 . 4_555 H21a Cg4a 2.9739 . 6_555 H21a Cg4a 2.8538 . 10_555 H21a H41a 2.4691 . . H21a H41a 2.7897 . 2_555 H21a H41a 2.7897 . 10_555 H21a H42a 2.9597 . . H21a H42a 2.5018 . 2_555 H21a H42a 2.6396 . 4_555 H22a H22a 1.2984 . 2_555 H22a H22a 2.249 . 4_555 H22a H22a 2.5969 . 6_555 H22a H22a 2.249 . 8_555 H22a H22a 1.2984 . 10_555 H22a Cg3a 2.0669 . . H22a Cg3a 1.7952 . 2_555 H22a Cg3a 1.5324 . 4_555 H22a Cg3a 1.5883 . 6_555 H22a Cg3a 1.89 . 8_555 H22a Cg3a 2.1087 . 10_555 H22a H31a 2.8754 . . H22a H31a 2.5655 . 2_555 H22a H31a 1.7917 . 4_555 H22a H31a 1.2345 . 6_555 H22a H31a 1.7917 . 8_555 H22a H31a 2.5655 . 10_555 H22a H32a 2.3674 . . H22a H32a 1.5477 . 2_555 H22a H32a 1.2988 . 4_555 H22a H32a 2.0463 . 6_555 H22a H32a 2.7197 . 8_555 H22a H32a 2.8469 . 10_555 H22a Cg4a 2.6637 . . H22a Cg4a 2.8538 . 2_555 H22a Cg4a 2.974 . 6_555 H22a Cg4a 2.792 . 8_555 H22a Cg4a 2.6307 . 10_555 H22a H41a 2.9597 . . H22a H41a 2.6396 . 8_555 H22a H41a 2.5018 . 10_555 H22a H42a 2.4691 . . H22a H42a 2.7897 . 2_555 H22a H42a 2.7897 . 10_555 Cg3a Cg3a 0.433 . 2_555 Cg3a Cg3a 0.75 . 4_555 Cg3a Cg3a 0.866 . 6_555 Cg3a Cg3a 0.75 . 8_555 Cg3a Cg3a 0.433 . 10_555 Cg3a H31a 0.9994 . . Cg3a H31a 0.9078 . 2_555 Cg3a H31a 1.3034 . 4_555 Cg3a H31a 1.6577 . 6_555 Cg3a H31a 1.7096 . 8_555 Cg3a H31a 1.4311 . 10_555 Cg3a H32a 0.9994 . . Cg3a H32a 1.4311 . 2_555 Cg3a H32a 1.7096 . 4_555 Cg3a H32a 1.6577 . 6_555 Cg3a H32a 1.3034 . 8_555 Cg3a H32a 0.9078 . 10_555 Cg3a Cg4a 1.508 . . Cg3a Cg4a 1.4445 . 2_555 Cg3a Cg4a 1.3083 . 4_555 Cg3a Cg4a 1.2345 . 6_555 Cg3a Cg4a 1.3083 . 8_555 Cg3a Cg4a 1.4445 . 10_555 Cg3a H41a 2.0669 . . Cg3a H41a 1.7952 . 2_555 Cg3a H41a 1.5324 . 4_555 Cg3a H41a 1.5883 . 6_555 Cg3a H41a 1.89 . 8_555 Cg3a H41a 2.1087 . 10_555 Cg3a H42a 2.0669 . . Cg3a H42a 2.1087 . 2_555 Cg3a H42a 1.89 . 4_555 Cg3a H42a 1.5883 . 6_555 Cg3a H42a 1.5324 . 8_555 Cg3a H42a 1.7952 . 10_555 Cg3a H43a 2.5126 . . Cg3a H43a 2.424 . 2_555 Cg3a H43a 2.2363 . 4_555 Cg3a H43a 2.1363 . 6_555 Cg3a H43a 2.2363 . 8_555 Cg3a H43a 2.424 . 10_555 H31a H31a 1.2984 . 2_555 H31a H31a 2.249 . 4_555 H31a H31a 2.5969 . 6_555 H31a H31a 2.249 . 8_555 H31a H31a 1.2984 . 10_555 H31a H32a 1.632 . . H31a H32a 2.4233 . 2_555 H31a H32a 2.5653 . 4_555 H31a H32a 2.02 . 6_555 H31a H32a 0.9334 . 8_555 H31a H32a 0.4034 . 10_555 H31a Cg4a 2.0669 . . H31a Cg4a 1.7952 . 2_555 H31a Cg4a 1.5324 . 4_555 H31a Cg4a 1.5883 . 6_555 H31a Cg4a 1.89 . 8_555 H31a Cg4a 2.1087 . 10_555 H31a H41a 2.3674 . . H31a H41a 1.5477 . 2_555 H31a H41a 1.2988 . 4_555 H31a H41a 2.0463 . 6_555 H31a H41a 2.7197 . 8_555 H31a H41a 2.8469 . 10_555 H31a H42a 2.8754 . . H31a H42a 2.5655 . 2_555 H31a H42a 1.7917 . 4_555 H31a H42a 1.2345 . 6_555 H31a H42a 1.7917 . 8_555 H31a H42a 2.5655 . 10_555 H31a H43a 2.9962 . . H31a H43a 2.5553 . 2_555 H31a H43a 2.1188 . 4_555 H31a H43a 2.2128 . 6_555 H31a H43a 2.71 . 8_555 H32a H32a 1.2984 . 2_555 H32a H32a 2.2489 . 4_555 H32a H32a 2.5969 . 6_555 H32a H32a 2.2489 . 8_555 H32a H32a 1.2984 . 10_555 H32a Cg4a 2.0669 . . H32a Cg4a 2.1087 . 2_555 H32a Cg4a 1.89 . 4_555 H32a Cg4a 1.5883 . 6_555 H32a Cg4a 1.5324 . 8_555 H32a Cg4a 1.7952 . 10_555 H32a H41a 2.8754 . . H32a H41a 2.5655 . 2_555 H32a H41a 1.7916 . 4_555 H32a H41a 1.2345 . 6_555 H32a H41a 1.7916 . 8_555 H32a H41a 2.5655 . 10_555 H32a H42a 2.3674 . . H32a H42a 2.8469 . 2_555 H32a H42a 2.7197 . 4_555 H32a H42a 2.0463 . 6_555 H32a H42a 1.2988 . 8_555 H32a H42a 1.5477 . 10_555 H32a H43a 2.9961 . . H32a H43a 2.71 . 4_555 H32a H43a 2.2128 . 6_555 H32a H43a 2.1188 . 8_555 H32a H43a 2.5553 . 10_555 Cg4a Cg4a 0.433 . 2_555 Cg4a Cg4a 0.75 . 4_555 Cg4a Cg4a 0.866 . 6_555 Cg4a Cg4a 0.75 . 8_555 Cg4a Cg4a 0.433 . 10_555 Cg4a H41a 0.9994 . . Cg4a H41a 1.4311 . 2_555 Cg4a H41a 1.7096 . 4_555 Cg4a H41a 1.6577 . 6_555 Cg4a H41a 1.3034 . 8_555 Cg4a H41a 0.9078 . 10_555 Cg4a H42a 0.9994 . . Cg4a H42a 0.9078 . 2_555 Cg4a H42a 1.3034 . 4_555 Cg4a H42a 1.6577 . 6_555 Cg4a H42a 1.7096 . 8_555 Cg4a H42a 1.4311 . 10_555 Cg4a H43a 1.0046 . . Cg4a H43a 1.2027 . 2_555 Cg4a H43a 3.006 . 3_556 Cg4a H43a 1.5235 . 4_555 Cg4a H43a 2.9323 . 5_556 Cg4a H43a 1.6609 . 6_555 Cg4a H43a 3.006 . 7_556 Cg4a H43a 1.5235 . 8_555 Cg4a H43a 1.2027 . 10_555 H41a H41a 1.2984 . 2_555 H41a H41a 2.2489 . 4_555 H41a H41a 2.5969 . 6_555 H41a H41a 2.2489 . 8_555 H41a H41a 1.2984 . 10_555 H41a H42a 1.632 . . H41a H42a 0.4034 . 2_555 H41a H42a 0.9334 . 4_555 H41a H42a 2.02 . 6_555 H41a H42a 2.5653 . 8_555 H41a H42a 2.4233 . 10_555 H41a H43a 1.1585 . . H41a H43a 0.9668 . 2_555 H41a H43a 1.7248 . 4_555 H41a H43a 2.9885 . 5_556 H41a H43a 2.3286 . 6_555 H41a H43a 2.9196 . 7_556 H41a H43a 2.4145 . 8_555 H41a H43a 1.9467 . 10_555 H42a H42a 1.2984 . 2_555 H42a H42a 2.249 . 4_555 H42a H42a 2.5969 . 6_555 H42a H42a 2.249 . 8_555 H42a H42a 1.2984 . 10_555 H42a H43a 1.1585 . . H42a H43a 1.9467 . 2_555 H42a H43a 2.9196 . 3_556 H42a H43a 2.4145 . 4_555 H42a H43a 2.9885 . 5_556 H42a H43a 2.3286 . 6_555 H42a H43a 1.7248 . 8_555 H42a H43a 0.9668 . 10_555 H43a H43a 1.01 . 2_555 H43a H43a 2.2877 . 3_556 H43a H43a 1.7493 . 4_555 H43a H43a 2.0526 . 5_556 H43a H43a 2.02 . 6_555 H43a H43a 2.2877 . 7_556 H43a H43a 1.7493 . 8_555 H43a H43a 2.6969 . 9_556 H43a H43a 1.01 . 10_555 H43a H43a 2.8799 . 11_556 H43a H43a 2.6969 . 12_556 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_index_m_1 _refln_F_meas _refln_F_calc _refln_F_sigma 1 0 0 0 34.4 38.9 0.4 2 -1 0 0 91.9 107.9 0.9 2 0 0 0 79.9 91.8 0.8 3 -1 0 0 30.2 29.7 0.3 3 0 0 0 17.0 14.6 0.3 4 -2 0 0 50.9 51.3 0.5 4 -1 0 0 24.0 22.4 0.3 4 0 0 0 18.8 17.2 0.3 5 -2 0 0 24.6 24.0 0.3 5 -1 0 0 23.2 22.0 0.3 5 0 0 0 8.4 8.8 0.3 6 -3 0 0 37.8 38.0 0.4 6 -2 0 0 10.8 10.8 0.2 6 -1 0 0 1.7 2.4 1.4 6 0 0 0 0.0 0.8 1.5 7 -3 0 0 9.7 9.6 0.2 7 -2 0 0 6.3 6.4 0.3 7 -1 0 0 0.0 1.5 1.5 7 0 0 0 3.9 4.5 1.7 8 -4 0 0 6.9 6.7 0.5 8 -3 0 0 1.3 2.9 1.5 8 -2 0 0 7.8 8.8 0.3 8 -1 0 0 6.6 6.9 0.4 8 0 0 0 6.6 5.9 0.6 9 -4 0 0 4.6 5.8 0.5 9 -3 0 0 6.1 7.1 0.4 9 -2 0 0 3.3 3.3 1.6 9 -1 0 0 0.0 1.8 1.6 10 -5 0 0 6.4 9.1 0.9 10 -4 0 0 4.2 4.2 1.8 1 0 1 0 8.2 4.4 0.3 2 -1 1 0 38.1 45.0 0.4 2 0 1 0 64.6 66.0 0.7 3 -2 1 0 36.3 36.0 0.4 3 -1 1 0 36.0 36.0 0.4 3 0 1 0 2.4 1.9 1.4 4 -3 1 0 22.3 22.2 0.3 4 -2 1 0 41.6 39.4 0.4 4 -1 1 0 22.4 22.2 0.3 4 0 1 0 15.5 15.4 0.2 5 -4 1 0 16.1 15.2 0.2 5 -3 1 0 11.1 11.9 0.2 5 -2 1 0 10.9 11.9 0.2 5 -1 1 0 16.2 15.2 0.2 5 0 1 0 10.1 9.8 0.2 6 -5 1 0 5.0 5.4 0.4 6 -4 1 0 5.6 5.7 0.4 6 -3 1 0 15.3 14.6 0.2 6 -2 1 0 5.7 5.7 0.4 6 -1 1 0 4.8 5.4 0.4 6 0 1 0 7.5 8.0 0.3 7 -6 1 0 5.4 5.3 0.4 7 -5 1 0 6.3 6.2 0.3 7 -4 1 0 9.2 9.7 0.2 7 -3 1 0 9.4 9.7 0.2 7 -2 1 0 5.6 6.2 0.4 7 -1 1 0 5.3 5.3 0.5 7 0 1 0 2.3 2.7 1.5 8 -7 1 0 6.9 8.1 0.3 8 -6 1 0 3.7 4.2 1.5 8 -5 1 0 3.2 3.8 1.6 8 -4 1 0 7.2 7.6 0.4 8 -3 1 0 4.1 3.8 0.6 8 -2 1 0 4.1 4.2 0.6 8 -1 1 0 6.5 8.1 0.4 8 0 1 0 6.0 7.0 0.4 9 -8 1 0 1.4 1.4 1.7 9 -7 1 0 4.4 3.8 0.6 9 -6 1 0 4.4 5.7 0.6 9 -5 1 0 3.2 4.0 1.6 9 -4 1 0 3.5 4.0 1.4 9 -3 1 0 5.1 5.7 0.6 9 -2 1 0 2.6 3.8 1.6 9 -1 1 0 0.0 1.4 1.7 10 -6 1 0 0.0 2.1 1.7 10 -5 1 0 3.2 4.9 1.7 10 -4 1 0 0.0 2.1 2.8 1 0 2 0 32.3 35.0 0.4 2 -1 2 0 19.9 18.6 0.2 2 0 2 0 15.8 14.9 0.2 3 -2 2 0 10.8 11.7 0.2 3 -1 2 0 10.8 11.7 0.2 3 0 2 0 5.7 7.2 0.4 4 -3 2 0 10.5 10.9 0.2 4 -2 2 0 28.3 25.9 0.3 4 -1 2 0 10.4 10.9 0.3 4 0 2 0 21.6 19.3 0.2 5 -4 2 0 8.9 8.5 0.2 5 -3 2 0 11.6 11.5 0.2 5 -2 2 0 11.8 11.5 0.2 5 -1 2 0 8.5 8.5 0.3 5 0 2 0 13.5 13.9 0.2 6 -5 2 0 12.0 11.6 0.2 6 -4 2 0 6.0 5.7 0.4 6 -3 2 0 4.5 4.5 0.4 6 -2 2 0 6.2 5.7 0.4 6 -1 2 0 12.3 11.6 0.2 6 0 2 0 4.0 3.9 0.5 7 -6 2 0 8.6 8.9 0.3 7 -5 2 0 4.3 3.4 0.5 7 -4 2 0 7.4 7.3 0.3 7 -3 2 0 7.2 7.3 0.3 7 -2 2 0 3.3 3.4 1.5 7 -1 2 0 8.6 8.9 0.3 7 0 2 0 3.5 4.1 1.5 8 -7 2 0 2.1 2.6 1.4 8 -6 2 0 9.1 9.5 0.3 8 -5 2 0 5.7 5.8 0.4 8 -4 2 0 0.0 1.6 1.5 8 -3 2 0 5.8 5.8 0.4 8 -2 2 0 9.2 9.5 0.3 8 -1 2 0 1.5 2.6 1.5 8 0 2 0 1.6 0.2 1.5 9 -8 2 0 1.1 1.8 1.7 9 -7 2 0 3.3 4.0 1.5 9 -6 2 0 1.5 2.6 1.6 9 -5 2 0 4.9 5.6 0.6 9 -4 2 0 5.4 5.6 0.5 9 -3 2 0 2.3 2.6 1.7 9 -2 2 0 4.0 4.0 0.7 9 -1 2 0 1.0 1.8 1.5 10 -6 2 0 0.0 1.7 2.8 10 -5 2 0 2.0 3.7 1.9 10 -4 2 0 3.1 1.7 2.7 1 0 3 0 57.7 57.4 0.6 2 -1 3 0 14.7 15.1 0.3 2 0 3 0 52.5 50.5 0.5 3 -2 3 0 48.4 46.9 0.5 3 -1 3 0 48.1 46.9 0.5 3 0 3 0 5.1 5.9 0.4 4 -3 3 0 24.4 23.4 0.3 4 -2 3 0 9.0 9.2 0.3 4 -1 3 0 24.1 23.4 0.3 4 0 3 0 12.3 11.8 0.2 5 -4 3 0 14.5 14.3 0.2 5 -3 3 0 8.2 8.4 0.3 5 -2 3 0 7.9 8.4 0.3 5 -1 3 0 14.4 14.3 0.2 5 0 3 0 18.7 19.0 0.2 6 -5 3 0 4.6 4.2 0.5 6 -4 3 0 14.7 14.9 0.2 6 -3 3 0 1.6 0.2 1.4 6 -2 3 0 14.8 14.9 0.2 6 -1 3 0 4.3 4.2 0.5 6 0 3 0 7.3 7.6 0.3 7 -6 3 0 6.4 6.9 0.4 7 -5 3 0 3.3 3.5 1.5 7 -4 3 0 11.8 12.2 0.2 7 -3 3 0 12.1 12.2 0.2 7 -2 3 0 3.8 3.5 0.6 7 -1 3 0 6.7 6.9 0.4 7 0 3 0 4.4 3.6 0.5 8 -7 3 0 4.4 4.1 0.5 8 -6 3 0 9.0 8.9 0.3 8 -5 3 0 10.4 10.8 0.3 8 -4 3 0 6.7 7.1 0.4 8 -3 3 0 10.7 10.8 0.2 8 -2 3 0 8.7 8.9 0.3 8 -1 3 0 4.0 4.1 0.5 8 0 3 0 0.0 2.9 1.7 9 -8 3 0 2.4 1.8 2.0 9 -7 3 0 0.4 1.9 1.6 9 -6 3 0 3.2 1.3 1.6 9 -5 3 0 8.4 9.5 0.4 9 -4 3 0 9.2 9.5 0.4 9 -3 3 0 3.1 1.3 1.6 9 -2 3 0 1.8 1.9 1.6 9 -1 3 0 2.2 1.8 2.1 1 0 4 0 40.8 40.3 0.4 2 -1 4 0 30.2 28.4 0.3 2 0 4 0 7.6 6.5 0.4 3 -2 4 0 19.1 18.4 0.2 3 -1 4 0 19.0 18.4 0.2 3 0 4 0 20.1 20.7 0.2 4 -3 4 0 10.3 9.2 0.2 4 -2 4 0 3.0 2.3 1.4 4 -1 4 0 10.2 9.2 0.2 4 0 4 0 12.8 11.3 0.2 5 -4 4 0 10.8 11.6 0.2 5 -3 4 0 5.0 5.3 0.4 5 -2 4 0 4.8 5.3 0.4 5 -1 4 0 10.7 11.6 0.2 5 0 4 0 9.1 8.4 0.2 6 -5 4 0 13.6 14.0 0.2 6 -4 4 0 18.1 17.4 0.2 6 -3 4 0 9.2 9.8 0.3 6 -2 4 0 17.9 17.4 0.2 6 -1 4 0 13.5 14.0 0.2 6 0 4 0 13.8 13.2 0.2 7 -6 4 0 2.1 2.7 1.5 7 -5 4 0 7.6 7.5 0.3 7 -4 4 0 17.0 17.0 0.2 7 -3 4 0 17.1 17.0 0.2 7 -2 4 0 7.7 7.5 0.3 7 -1 4 0 2.1 2.7 1.5 7 0 4 0 4.2 3.9 0.5 8 -7 4 0 0.0 0.6 1.6 8 -6 4 0 5.0 5.1 0.5 8 -5 4 0 5.2 6.2 0.5 8 -4 4 0 2.4 2.1 1.5 8 -3 4 0 5.3 6.2 0.5 8 -2 4 0 4.5 5.1 0.5 8 -1 4 0 0.0 0.6 1.6 8 0 4 0 2.9 3.9 1.6 9 -7 4 0 4.3 5.4 0.7 9 -6 4 0 3.4 4.4 1.6 9 -5 4 0 0.0 1.0 1.7 9 -4 4 0 0.0 1.0 1.7 9 -3 4 0 4.1 4.4 0.7 9 -2 4 0 3.5 5.4 1.7 1 0 5 0 5.8 4.4 0.6 2 -1 5 0 13.8 15.4 0.3 2 0 5 0 15.1 13.7 0.2 3 -2 5 0 8.8 9.3 0.3 3 -1 5 0 8.6 9.3 0.3 3 0 5 0 9.0 7.5 0.3 4 -3 5 0 18.9 18.9 0.2 4 -2 5 0 17.2 16.2 0.2 4 -1 5 0 18.7 18.9 0.2 4 0 5 0 22.0 21.1 0.3 5 -4 5 0 12.2 12.5 0.2 5 -3 5 0 14.4 13.8 0.2 5 -2 5 0 14.3 13.8 0.2 5 -1 5 0 12.3 12.4 0.2 5 0 5 0 3.6 3.6 0.6 6 -5 5 0 5.5 5.5 0.4 6 -4 5 0 14.1 13.7 0.2 6 -3 5 0 19.4 19.0 0.2 6 -2 5 0 13.8 13.7 0.2 6 -1 5 0 5.2 5.5 0.5 6 0 5 0 4.3 4.2 0.6 7 -6 5 0 9.6 9.7 0.3 7 -5 5 0 10.9 11.0 0.3 7 -4 5 0 5.1 5.1 0.5 7 -3 5 0 5.3 5.1 0.5 7 -2 5 0 10.6 11.0 0.3 7 -1 5 0 9.1 9.7 0.3 7 0 5 0 5.7 5.8 0.4 8 -7 5 0 1.9 3.8 1.7 8 -6 5 0 3.2 2.8 1.5 8 -5 5 0 4.3 4.7 0.5 8 -4 5 0 7.1 7.3 0.4 8 -3 5 0 3.5 4.7 1.5 8 -2 5 0 3.2 2.8 1.6 8 -1 5 0 2.6 3.8 1.6 8 0 5 0 1.9 0.6 1.7 9 -7 5 0 3.7 2.7 2.8 9 -6 5 0 0.0 3.4 1.6 9 -5 5 0 2.1 1.2 1.6 9 -4 5 0 2.5 1.2 1.7 9 -3 5 0 2.2 3.4 1.7 9 -2 5 0 2.9 2.7 2.4 1 0 6 0 13.8 12.6 0.4 2 -1 6 0 49.4 46.8 0.5 2 0 6 0 42.5 40.0 0.4 3 -2 6 0 10.3 10.2 0.3 3 -1 6 0 10.3 10.2 0.3 3 0 6 0 32.0 31.1 0.3 4 -3 6 0 5.2 5.6 0.4 4 -2 6 0 8.5 9.0 0.3 4 -1 6 0 4.8 5.6 0.5 4 0 6 0 17.5 17.0 0.2 5 -4 6 0 8.6 8.2 0.3 5 -3 6 0 3.6 4.2 0.6 5 -2 6 0 3.8 4.2 0.6 5 -1 6 0 8.6 8.2 0.3 5 0 6 0 11.1 11.0 0.2 6 -5 6 0 14.9 15.0 0.2 6 -4 6 0 2.1 2.8 1.5 6 -3 6 0 3.7 2.8 1.5 6 -2 6 0 3.5 2.8 1.5 6 -1 6 0 14.9 15.0 0.2 6 0 6 0 9.4 9.4 0.3 7 -6 6 0 4.8 4.9 0.5 7 -5 6 0 11.6 11.6 0.3 7 -4 6 0 5.5 6.3 0.4 7 -3 6 0 5.4 6.3 0.5 7 -2 6 0 11.1 11.6 0.3 7 -1 6 0 4.7 4.9 0.5 7 0 6 0 2.3 2.2 1.5 8 -7 6 0 0.8 2.0 1.7 8 -6 6 0 0.0 0.9 1.6 8 -5 6 0 9.2 9.3 0.3 8 -4 6 0 14.9 15.1 0.3 8 -3 6 0 9.1 9.3 0.4 8 -2 6 0 1.5 0.9 1.7 8 -1 6 0 0.3 2.0 1.6 9 -5 6 0 2.8 4.1 1.8 9 -4 6 0 4.3 4.1 2.0 1 0 7 0 3.4 3.6 2.0 2 -1 7 0 5.3 4.9 0.6 2 0 7 0 1.1 1.2 1.5 3 -2 7 0 6.3 6.5 0.4 3 -1 7 0 6.5 6.5 0.4 3 0 7 0 2.4 3.3 1.5 4 -3 7 0 6.7 6.7 0.4 4 -2 7 0 4.7 4.0 0.5 4 -1 7 0 6.3 6.7 0.4 4 0 7 0 10.3 10.4 0.3 5 -4 7 0 9.1 9.4 0.3 5 -3 7 0 8.6 8.3 0.3 5 -2 7 0 8.5 8.4 0.3 5 -1 7 0 9.0 9.4 0.3 5 0 7 0 2.6 2.7 1.5 6 -5 7 0 1.9 2.5 1.6 6 -4 7 0 8.6 8.8 0.3 6 -3 7 0 6.0 6.3 0.4 6 -2 7 0 9.0 8.8 0.3 6 -1 7 0 2.8 2.5 1.5 6 0 7 0 4.3 4.3 0.6 7 -6 7 0 4.3 4.3 0.7 7 -5 7 0 9.3 10.0 0.3 7 -4 7 0 2.8 2.9 1.5 7 -3 7 0 2.5 2.9 1.6 7 -2 7 0 9.2 10.0 0.3 7 -1 7 0 4.5 4.3 0.6 7 0 7 0 1.9 0.9 1.7 8 -6 7 0 2.6 3.2 1.5 8 -5 7 0 6.0 6.3 0.5 8 -4 7 0 5.8 6.2 0.5 8 -3 7 0 5.3 6.3 0.6 8 -2 7 0 2.2 3.2 1.6 1 0 8 0 12.9 13.4 0.4 2 -1 8 0 13.0 13.4 0.3 2 0 8 0 1.5 1.5 1.7 3 -2 8 0 7.8 8.2 0.4 3 -1 8 0 7.9 8.2 0.4 3 0 8 0 5.2 5.3 0.5 4 -3 8 0 5.2 5.4 0.5 4 -2 8 0 6.3 6.7 0.4 4 -1 8 0 5.3 5.4 0.5 4 0 8 0 1.1 0.4 1.6 5 -4 8 0 3.2 3.1 1.7 5 -3 8 0 10.9 10.8 0.3 5 -2 8 0 10.7 10.8 0.3 5 -1 8 0 2.4 3.1 1.6 5 0 8 0 2.8 2.9 1.5 6 -5 8 0 3.2 4.3 1.5 6 -4 8 0 6.3 6.3 0.4 6 -3 8 0 6.3 6.8 0.4 6 -2 8 0 5.9 6.3 0.5 6 -1 8 0 3.5 4.3 1.6 6 0 8 0 4.9 5.0 0.6 7 -6 8 0 3.0 3.9 1.7 7 -5 8 0 2.5 2.9 1.7 7 -4 8 0 5.1 5.0 0.6 7 -3 8 0 5.2 5.0 0.6 7 -2 8 0 2.6 2.9 1.7 7 -1 8 0 3.8 3.9 1.7 7 0 8 0 6.2 8.2 0.8 8 -5 8 0 0.6 3.8 1.5 8 -4 8 0 2.6 3.8 1.7 8 -3 8 0 2.6 3.8 2.3 1 0 9 0 32.5 32.5 0.5 2 -1 9 0 2.1 2.6 1.8 2 0 9 0 18.7 18.8 0.3 3 -2 9 0 1.4 2.2 1.8 3 -1 9 0 2.2 2.3 2.0 3 0 9 0 19.9 20.3 0.3 4 -3 9 0 13.1 13.2 0.3 4 -2 9 0 1.6 1.4 1.6 4 -1 9 0 13.2 13.2 0.3 4 0 9 0 0.5 0.3 1.6 5 -4 9 0 2.1 2.2 1.6 5 -3 9 0 13.8 14.4 0.3 5 -2 9 0 13.8 14.4 0.3 5 -1 9 0 1.9 2.2 1.6 5 0 9 0 0.0 0.6 1.6 6 -5 9 0 0.0 2.1 1.6 6 -4 9 0 8.9 9.7 0.4 6 -3 9 0 0.0 0.9 1.5 6 -2 9 0 8.6 9.7 0.4 6 -1 9 0 1.5 2.1 1.7 6 0 9 0 0.0 1.6 1.6 7 -5 9 0 2.6 3.4 1.8 7 -4 9 0 5.4 5.4 0.6 7 -3 9 0 4.4 5.4 0.7 7 -2 9 0 2.8 3.4 1.6 2 -1 10 0 15.9 15.8 0.5 2 0 10 0 3.2 3.5 2.3 3 -2 10 0 9.2 9.5 0.6 3 -1 10 0 9.1 9.5 0.5 3 0 10 0 2.4 0.4 2.0 4 -3 10 0 4.4 5.0 1.8 4 -2 10 0 9.4 10.5 0.4 4 -1 10 0 4.9 5.0 0.7 4 0 10 0 4.6 6.5 0.7 5 -4 10 0 3.9 4.3 1.9 5 -3 10 0 8.4 9.2 0.5 5 -2 10 0 8.4 9.2 0.4 5 -1 10 0 3.9 4.3 1.8 5 0 10 0 1.0 1.0 1.7 6 -5 10 0 2.3 2.6 1.9 6 -4 10 0 3.9 5.1 1.8 6 -3 10 0 2.9 2.2 1.8 6 -2 10 0 4.3 5.1 1.8 6 -1 10 0 2.4 2.6 1.6 2 -1 11 0 9.7 10.2 0.8 2 0 11 0 7.5 8.8 0.9 3 -2 11 0 8.0 8.3 0.7 3 -1 11 0 7.7 8.3 0.7 3 0 11 0 2.1 2.1 1.9 4 -3 11 0 7.8 8.4 0.7 4 -2 11 0 5.1 5.8 2.2 4 -1 11 0 8.1 8.4 0.6 4 0 11 0 0.0 2.3 2.1 5 -4 11 0 4.2 5.2 2.0 5 -3 11 0 2.7 2.1 2.1 5 -2 11 0 2.2 2.1 2.1 5 -1 11 0 4.7 5.2 2.0 5 0 11 0 3.0 2.6 2.6 2 0 12 0 1.8 2.4 2.7 3 -2 12 0 6.0 6.5 2.6 3 -1 12 0 6.2 6.5 2.9 3 0 12 0 6.2 5.7 1.0 4 -3 12 0 2.6 2.7 2.2 4 -2 12 0 5.5 5.7 2.4 4 -1 12 0 2.6 2.6 2.1