#------------------------------------------------------------------------------ #$Date: 2026-03-04 22:03:13 +0000 (Wed, 04 Mar 2026) $ #$Revision: 304786 $ #$URL: svn://www.crystallography.net/cod/cif/7/06/43/7064323.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7064323 loop_ _publ_author_name 'Sithole, Sibusiso A.' 'Mansour, Ahmed M.' 'Malan, Frederick P.' 'Manikandan, Gurusamy' 'Katerere, David R.' 'Shehab, Ola R.' 'Manicum, Amanda-Lee E.' _publ_section_title ; Structural and antimicrobial studies on a tricarbonyl rhenium(i) complex with the 6,7-dimethyl-2-(pyridin-2-yl)quinoxaline ligand ; _journal_issue 4 _journal_name_full 'New Journal of Chemistry' _journal_page_first 1844 _journal_page_last 1856 _journal_paper_doi 10.1039/D5NJ04125B _journal_volume 50 _journal_year 2026 _chemical_formula_moiety '2(C18 H13 Cl N3 O3 Re), H2 O' _chemical_formula_sum 'C36 H28 Cl2 N6 O7 Re2' _chemical_formula_weight 1099.94 _space_group_crystal_system orthorhombic _space_group_IT_number 29 _space_group_name_Hall 'P 2c -2ac' _space_group_name_H-M_alt 'P c a 21' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _audit_creation_date 2025-11-26 _audit_creation_method ; Olex2 1.5 (compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314) ; _audit_update_record ; 2025-11-26 deposited with the CCDC. 2025-12-08 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 7.4384(3) _cell_length_b 15.5722(6) _cell_length_c 29.4061(11) _cell_measurement_reflns_used 9828 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 28.285 _cell_measurement_theta_min 2.961 _cell_volume 3406.2(2) _computing_cell_refinement 'SAINT V8.40B (Bruker, 2016)' _computing_data_collection 'SAINT V8.40B (Bruker, 2016)' _computing_data_reduction 'SAINT V8.40B (Bruker, 2016)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2019/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 100.00 _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device_type 'Bruker D8 Venture' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0348 _diffrn_reflns_av_unetI/netI 0.0343 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_l_max 39 _diffrn_reflns_limit_l_min -39 _diffrn_reflns_number 45010 _diffrn_reflns_point_group_measured_fraction_full 0.986 _diffrn_reflns_point_group_measured_fraction_max 0.986 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.289 _diffrn_reflns_theta_min 2.616 _diffrn_source_current 1.4 _diffrn_source_power 0.07 _diffrn_source_voltage 50.0 _exptl_absorpt_coefficient_mu 7.320 _exptl_absorpt_correction_T_max 0.7457 _exptl_absorpt_correction_T_min 0.4469 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1121 before and 0.0651 after correction. The Ratio of minimum to maximum transmission is 0.5993. The \l/2 correction factor is Not present. ; _exptl_crystal_colour red _exptl_crystal_colour_primary red _exptl_crystal_density_diffrn 2.145 _exptl_crystal_description block _exptl_crystal_F_000 2104 _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.113 _exptl_crystal_size_min 0.1 _refine_diff_density_max 1.592 _refine_diff_density_min -1.969 _refine_diff_density_rms 0.155 _refine_ls_abs_structure_details ; Refined as an inversion twin. ; _refine_ls_abs_structure_Flack 0.115(11) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.188 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 486 _refine_ls_number_reflns 8332 _refine_ls_number_restraints 3 _refine_ls_restrained_S_all 1.210 _refine_ls_R_factor_all 0.0275 _refine_ls_R_factor_gt 0.0272 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+16.9160P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0612 _refine_ls_wR_factor_ref 0.0613 _reflns_Friedel_coverage 0.939 _reflns_Friedel_fraction_full 0.975 _reflns_Friedel_fraction_max 0.975 _reflns_number_gt 8252 _reflns_number_total 8332 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d5nj04125b2.cif _cod_data_source_block mo_v4_24dam04_0m_a _cod_database_code 7064323 _shelx_shelxl_version_number 2019/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.528 _shelx_estimated_absorpt_t_min 0.322 _olex2_refinement_description ; 1. Twinned data refinement Scales: 0.885(11) 0.115(11) 2. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups, All O(H,H) groups 3. Restrained distances O5-H5D 0.87 with sigma of 0.02 H5C-H5D 1.55 with sigma of 0.04 4. Uiso/Uaniso restraints and constraints Uanis(C8A) = Uanis(C7A) Uanis(O5) = Uanis(O4) 5. Others Fixed Sof: O4(0.5) H4A(0.5) H4B(0.5) O5(0.5) H5C(0.5) H5D(0.5) 6.a Free rotating group: O4(H4A,H4B), O5(H5C,H5D) 6.b Aromatic/amide H refined with riding coordinates: C5A(H5A), C5B(H5B), C16A(H16A), C15A(H15A), C14A(H14A), C13A(H13A), C10A(H10A), C8A(H8A), C16B(H16B), C15B(H15B), C14B(H14B), C13B(H13B), C10B(H10B), C8B(H8B) 6.c Idealised Me refined as rotating group: C6A1(H6AA,H6AB,H6AC), C7A1(H7AA,H7AB,H7AC), C6B1(H6BA,H6BB,H6BC), C7B1(H7BA, H7BB,H7BC) ; _shelx_res_file ; TITL mo_V4_24Dam04_0m_a.res in Pca2(1) mo_v4_24dam04_0m_a.res created by SHELXL-2019/3 at 14:26:44 on 26-Nov-2025 CELL 0.71073 7.4384 15.5722 29.4061 90 90 90 ZERR 4 0.0003 0.0006 0.0011 0 0 0 LATT -1 SYMM -X,-Y,0.5+Z SYMM 0.5-X,+Y,0.5+Z SYMM 0.5+X,-Y,+Z SFAC C H Cl N O Re UNIT 144 112 8 24 28 8 EQIV $1 0.5+X,2-Y,+Z EQIV $2 +X,1+Y,+Z EADP C8A C7A EADP O5 O4 DFIX 0.87 O5 H5d DANG 1.55 H5c H5d L.S. 5 PLAN 4 0 0 SIZE 0.1 0.113 0.2 TEMP -173.15 CONF HTAB O4 O7_$1 HTAB O4 O8_$2 HTAB BOND $H MORE -1 fmap 2 acta TWIN -1 0 0 0 -1 0 0 0 -1 2 OMIT 0 1 -2 REM REM REM WGHT 0.000000 16.916000 BASF 0.11547 FVAR 0.13700 RE1A 6 0.208883 0.823918 0.391152 11.00000 0.01828 0.00936 = 0.01056 -0.00120 0.00060 -0.00055 RE1B 6 0.448940 0.670668 0.609013 11.00000 0.01714 0.00933 = 0.00963 -0.00125 -0.00006 0.00033 CL1A 3 0.456915 0.818801 0.333770 11.00000 0.02536 0.01890 = 0.01158 -0.00444 0.00537 -0.00412 CL1B 3 0.684926 0.672170 0.669618 11.00000 0.02514 0.01746 = 0.01224 -0.00360 -0.00517 0.00490 O1 5 0.287745 1.010464 0.416244 11.00000 0.04236 0.01354 = 0.01896 -0.00342 0.00330 -0.00973 O2 5 0.455822 0.783389 0.471883 11.00000 0.02869 0.02186 = 0.02343 -0.00454 -0.00915 0.00446 O3 5 -0.102456 0.824912 0.459381 11.00000 0.02505 0.01613 = 0.02921 0.00036 0.00852 -0.00173 O7 5 0.165916 0.680512 0.533454 11.00000 0.02166 0.02094 = 0.01550 -0.00341 -0.00549 0.00171 O8 5 0.506290 0.483013 0.582787 11.00000 0.04527 0.01352 = 0.02032 -0.00251 -0.00415 0.00566 O6 5 0.741616 0.704664 0.538473 11.00000 0.01861 0.02511 = 0.02072 -0.00581 0.00506 0.00186 C5A 1 0.242646 0.601904 0.418481 11.00000 0.01316 0.01083 = 0.01119 -0.00335 -0.00232 -0.00097 AFIX 43 H5A 2 0.275128 0.649300 0.437088 11.00000 -1.20000 AFIX 0 N1B 4 0.270205 0.641931 0.664667 11.00000 0.01977 0.01164 = 0.00913 -0.00338 0.00328 -0.00065 C5B 1 0.494806 0.891880 0.579720 11.00000 0.01445 0.01315 = 0.01624 0.00416 -0.00439 -0.00197 AFIX 43 H5B 2 0.528231 0.843772 0.561742 11.00000 -1.20000 AFIX 0 N2B 4 0.375990 0.797414 0.638640 11.00000 0.01540 0.00991 = 0.01050 -0.00008 0.00038 0.00155 N1A 4 0.039721 0.857176 0.333625 11.00000 0.02908 0.01823 = 0.00640 0.00542 0.00051 0.00568 C16A 1 -0.008009 0.937536 0.322858 11.00000 0.02429 0.01109 = 0.01504 -0.00226 0.00448 -0.00126 AFIX 43 H16A 2 0.031971 0.983202 0.341743 11.00000 -1.20000 AFIX 0 C15A 1 -0.112860 0.956915 0.285482 11.00000 0.02942 0.01354 = 0.01692 0.00554 0.00373 0.00371 AFIX 43 H15A 2 -0.146369 1.014508 0.279027 11.00000 -1.20000 AFIX 0 C14A 1 -0.167746 0.890241 0.257713 11.00000 0.02778 0.01987 = 0.01650 0.00490 -0.00381 0.00743 AFIX 43 H14A 2 -0.238034 0.901576 0.231415 11.00000 -1.20000 AFIX 0 C13A 1 -0.119330 0.806532 0.268556 11.00000 0.03564 0.01201 = 0.01631 0.00046 0.00183 -0.00128 AFIX 43 H13A 2 -0.158838 0.759552 0.250532 11.00000 -1.20000 AFIX 0 C12A 1 -0.011612 0.793509 0.306468 11.00000 0.00994 0.01606 = 0.01588 0.00751 0.00135 0.00232 C11A 1 0.045375 0.706679 0.320278 11.00000 0.01314 0.01091 = 0.01465 0.00223 0.00430 0.00438 C10A 1 0.009376 0.633160 0.292823 11.00000 0.01970 0.01832 = 0.00926 0.00025 -0.00055 -0.00025 AFIX 43 H10A 2 -0.047013 0.641595 0.264182 11.00000 -1.20000 AFIX 0 N3A 4 0.049844 0.554883 0.304983 11.00000 0.01598 0.01615 = 0.00911 0.00219 0.00031 -0.00079 C9A 1 0.125595 0.545267 0.347018 11.00000 0.01217 0.01499 = 0.01193 0.00328 -0.00050 0.00194 C4A 1 0.168104 0.616617 0.374978 11.00000 0.01005 0.00955 = 0.01191 0.00280 -0.00053 0.00179 C6A 1 0.268869 0.518828 0.434290 11.00000 0.01289 0.01541 = 0.01202 0.00045 0.00308 0.00437 C6A1 1 0.342392 0.504675 0.480780 11.00000 0.01553 0.01739 = 0.01485 0.00490 -0.00141 0.00010 AFIX 137 H6AA 2 0.395351 0.558197 0.492088 11.00000 -1.50000 H6AB 2 0.434943 0.459933 0.479693 11.00000 -1.50000 H6AC 2 0.245277 0.486579 0.501161 11.00000 -1.50000 AFIX 0 C7A 1 0.222498 0.447250 0.406019 11.00000 0.01289 0.00707 = 0.02344 -0.00207 0.00585 0.00130 C7A1 1 0.242885 0.358308 0.423747 11.00000 0.02004 0.01303 = 0.02243 -0.00029 0.00375 0.00184 AFIX 137 H7AA 2 0.367846 0.348935 0.433066 11.00000 -1.50000 H7AB 2 0.210870 0.317138 0.399877 11.00000 -1.50000 H7AC 2 0.163367 0.350259 0.449974 11.00000 -1.50000 AFIX 0 C8A 1 0.156248 0.461825 0.363854 11.00000 0.01289 0.00707 = 0.02344 -0.00207 0.00585 0.00130 AFIX 43 H8A 2 0.129442 0.414074 0.344926 11.00000 -1.20000 AFIX 0 N2A 4 0.131661 0.699792 0.360130 11.00000 0.01548 0.01138 = 0.00843 -0.00121 0.00062 0.00189 C2A 1 0.259367 0.940654 0.407255 11.00000 0.02007 0.01807 = 0.01452 -0.00251 0.00247 -0.00040 C1A 1 0.365156 0.795126 0.441458 11.00000 0.01898 0.01359 = 0.01516 -0.00255 0.00538 -0.00109 C3A 1 0.010058 0.824459 0.433564 11.00000 0.03014 0.00871 = 0.00824 -0.00058 -0.00144 0.00193 C3B 1 0.268614 0.676851 0.563030 11.00000 0.01563 0.01067 = 0.01601 -0.00309 0.00396 -0.00289 C16B 1 0.213872 0.561938 0.675668 11.00000 0.02243 0.01344 = 0.01407 0.00066 -0.00375 -0.00309 AFIX 43 H16B 2 0.245395 0.515431 0.656340 11.00000 -1.20000 AFIX 0 C15B 1 0.112660 0.545594 0.713814 11.00000 0.02769 0.01845 = 0.01719 0.00533 0.00282 -0.00456 AFIX 43 H15B 2 0.078944 0.488371 0.721073 11.00000 -1.20000 AFIX 0 C14B 1 0.060161 0.612611 0.741545 11.00000 0.02525 0.02455 = 0.01493 0.00851 0.00013 -0.00487 AFIX 43 H14B 2 -0.014711 0.602519 0.767166 11.00000 -1.20000 AFIX 0 C13B 1 0.118845 0.695085 0.731293 11.00000 0.02348 0.01593 = 0.01104 0.00468 0.00738 -0.00119 AFIX 43 H13B 2 0.088472 0.742319 0.750240 11.00000 -1.20000 AFIX 0 C12B 1 0.224667 0.706750 0.692012 11.00000 0.01660 0.01524 = 0.01423 0.00375 -0.00562 -0.00489 C11B 1 0.286957 0.792895 0.678313 11.00000 0.01964 0.01577 = 0.01037 -0.00163 0.00015 0.00007 C10B 1 0.252925 0.866754 0.704322 11.00000 0.01729 0.01725 = 0.01553 0.00004 -0.00079 0.00148 AFIX 43 H10B 2 0.193767 0.860056 0.732733 11.00000 -1.20000 AFIX 0 N3B 4 0.298269 0.944371 0.691560 11.00000 0.02492 0.01191 = 0.01698 -0.00732 -0.00359 0.00298 C9B 1 0.376069 0.950891 0.649678 11.00000 0.02004 0.01664 = 0.00961 -0.00408 -0.00379 -0.00251 C4B 1 0.418352 0.878212 0.623214 11.00000 0.01055 0.01203 = 0.01482 -0.00218 -0.00312 -0.00195 C6B 1 0.521514 0.972683 0.563066 11.00000 0.00999 0.01481 = 0.01509 0.00282 -0.00009 0.00181 C6B1 1 0.594783 0.985039 0.515202 11.00000 0.01746 0.01716 = 0.01483 0.00002 0.00102 -0.00179 AFIX 137 H6BA 2 0.625001 0.929006 0.502096 11.00000 -1.50000 H6BB 2 0.702918 1.020921 0.516382 11.00000 -1.50000 H6BC 2 0.503622 1.013149 0.496299 11.00000 -1.50000 AFIX 0 C7B 1 0.479239 1.045689 0.589845 11.00000 0.00930 0.01534 = 0.01853 0.00076 -0.00640 0.00067 C7B1 1 0.500673 1.134456 0.570750 11.00000 0.02575 0.01467 = 0.02174 -0.00154 -0.00039 -0.00282 AFIX 137 H7BA 2 0.625246 1.142756 0.560831 11.00000 -1.50000 H7BB 2 0.471040 1.176855 0.594209 11.00000 -1.50000 H7BC 2 0.419734 1.141734 0.544738 11.00000 -1.50000 AFIX 0 C8B 1 0.409043 1.034754 0.633266 11.00000 0.00910 0.01676 = 0.02005 0.00000 -0.00230 0.00273 AFIX 43 H8B 2 0.383429 1.083247 0.651766 11.00000 -1.20000 AFIX 0 C2B 1 0.486061 0.553453 0.592869 11.00000 0.02545 0.01368 = 0.00785 -0.00233 -0.00074 0.00492 C1B 1 0.631466 0.695818 0.564243 11.00000 0.02022 0.00996 = 0.01388 0.00029 -0.00564 0.00389 AFIX 6 O4 5 0.434840 1.331107 0.605924 10.50000 0.03276 0.03942 = 0.03770 0.00932 -0.00355 0.01201 H4A 2 0.528825 1.312785 0.591224 10.50000 -1.50000 H4B 2 0.388662 1.370172 0.588290 10.50000 -1.50000 AFIX 6 O5 5 0.215529 0.174606 0.386385 10.50000 0.03276 0.03942 = 0.03770 0.00932 -0.00355 0.01201 H5C 2 0.221689 0.119318 0.390352 10.50000 -1.50000 H5D 2 0.302925 0.159939 0.352098 10.50000 -1.50000 AFIX 0 HKLF 4 REM mo_V4_24Dam04_0m_a.res in Pca2(1) REM wR2 = 0.0613, GooF = S = 1.188, Restrained GooF = 1.210 for all data REM R1 = 0.0272 for 8252 Fo > 4sig(Fo) and 0.0275 for all 8332 data REM 486 parameters refined using 3 restraints END WGHT 0.0000 16.9155 REM Instructions for potential hydrogen bonds EQIV $3 -x+1/2, y, z-1/2 HTAB C13A Cl1B_$3 EQIV $4 x-1/2, -y+1, z HTAB C16B Cl1B_$4 EQIV $5 -x+1/2, y, z+1/2 HTAB C13B Cl1A_$5 REM Highest difference peak 1.592, deepest hole -1.969, 1-sigma level 0.155 Q1 1 0.3154 0.8348 0.3919 11.00000 0.05 1.59 Q2 1 0.5588 0.6781 0.6084 11.00000 0.05 1.52 Q3 1 0.0975 0.8225 0.3920 11.00000 0.05 1.21 Q4 1 0.6604 0.7036 0.6094 11.00000 0.05 1.21 ; _shelx_res_checksum 31513 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z+1/2' '-x+1/2, y, z+1/2' 'x+1/2, -y, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Re1A Re 0.20888(4) 0.82392(2) 0.39115(2) 0.01273(7) Uani 1 1 d . . . . . Re1B Re 0.44894(4) 0.67067(2) 0.60901(2) 0.01203(7) Uani 1 1 d . . . . . Cl1A Cl 0.4569(3) 0.81880(12) 0.33377(7) 0.0186(4) Uani 1 1 d . . . . . Cl1B Cl 0.6849(3) 0.67217(12) 0.66962(7) 0.0183(4) Uani 1 1 d . . . . . O1 O 0.2877(10) 1.0105(4) 0.4162(2) 0.0250(15) Uani 1 1 d . . . . . O2 O 0.4558(9) 0.7834(4) 0.4719(2) 0.0247(14) Uani 1 1 d . . . . . O3 O -0.1025(10) 0.8249(4) 0.4594(2) 0.0235(14) Uani 1 1 d . . . . . O7 O 0.1659(9) 0.6805(4) 0.5335(2) 0.0194(12) Uani 1 1 d . . . . . O8 O 0.5063(12) 0.4830(4) 0.5828(2) 0.0264(14) Uani 1 1 d . . . . . O6 O 0.7416(8) 0.7047(4) 0.5385(2) 0.0215(13) Uani 1 1 d . . . . . C5A C 0.2426(11) 0.6019(5) 0.4185(3) 0.0117(14) Uani 1 1 d . . . . . H5A H 0.275128 0.649300 0.437088 0.014 Uiso 1 1 calc R U . . . N1B N 0.2702(10) 0.6419(4) 0.6647(2) 0.0135(13) Uani 1 1 d . . . . . C5B C 0.4948(12) 0.8919(5) 0.5797(3) 0.0146(15) Uani 1 1 d . . . . . H5B H 0.528231 0.843772 0.561742 0.018 Uiso 1 1 calc R U . . . N2B N 0.3760(10) 0.7974(4) 0.6386(2) 0.0119(12) Uani 1 1 d . . . . . N1A N 0.0397(10) 0.8572(5) 0.3336(2) 0.0179(14) Uani 1 1 d . . . . . C16A C -0.0080(11) 0.9375(5) 0.3229(3) 0.0168(15) Uani 1 1 d . . . . . H16A H 0.031971 0.983202 0.341743 0.020 Uiso 1 1 calc R U . . . C15A C -0.1129(12) 0.9569(5) 0.2855(3) 0.0200(16) Uani 1 1 d . . . . . H15A H -0.146369 1.014508 0.279027 0.024 Uiso 1 1 calc R U . . . C14A C -0.1677(12) 0.8902(5) 0.2577(3) 0.0214(17) Uani 1 1 d . . . . . H14A H -0.238034 0.901576 0.231415 0.026 Uiso 1 1 calc R U . . . C13A C -0.1193(13) 0.8065(5) 0.2686(3) 0.0213(17) Uani 1 1 d . . . . . H13A H -0.158838 0.759552 0.250532 0.026 Uiso 1 1 calc R U . . . C12A C -0.0116(10) 0.7935(5) 0.3065(3) 0.0140(15) Uani 1 1 d . . . . . C11A C 0.0454(10) 0.7067(5) 0.3203(3) 0.0129(15) Uani 1 1 d . . . . . C10A C 0.0094(11) 0.6332(5) 0.2928(3) 0.0158(15) Uani 1 1 d . . . . . H10A H -0.047013 0.641595 0.264182 0.019 Uiso 1 1 calc R U . . . N3A N 0.0498(9) 0.5549(4) 0.3050(2) 0.0137(13) Uani 1 1 d . . . . . C9A C 0.1256(10) 0.5453(5) 0.3470(3) 0.0130(14) Uani 1 1 d . . . . . C4A C 0.1681(10) 0.6166(5) 0.3750(3) 0.0105(14) Uani 1 1 d . . . . . C6A C 0.2689(11) 0.5188(5) 0.4343(3) 0.0134(15) Uani 1 1 d . . . . . C6A1 C 0.3424(12) 0.5047(5) 0.4808(3) 0.0159(16) Uani 1 1 d . . . . . H6AA H 0.395351 0.558197 0.492088 0.024 Uiso 1 1 calc R U . . . H6AB H 0.434943 0.459933 0.479693 0.024 Uiso 1 1 calc R U . . . H6AC H 0.245277 0.486579 0.501161 0.024 Uiso 1 1 calc R U . . . C7A C 0.2225(10) 0.4473(5) 0.4060(3) 0.0145(11) Uani 1 1 d . . . . . C7A1 C 0.2429(13) 0.3583(5) 0.4237(3) 0.0185(16) Uani 1 1 d . . . . . H7AA H 0.367846 0.348935 0.433066 0.028 Uiso 1 1 calc R U . . . H7AB H 0.210870 0.317138 0.399877 0.028 Uiso 1 1 calc R U . . . H7AC H 0.163367 0.350259 0.449974 0.028 Uiso 1 1 calc R U . . . C8A C 0.1562(11) 0.4618(5) 0.3639(3) 0.0145(11) Uani 1 1 d . . . . . H8A H 0.129442 0.414074 0.344926 0.017 Uiso 1 1 calc R U . . . N2A N 0.1317(8) 0.6998(4) 0.3601(2) 0.0118(12) Uani 1 1 d . . . . . C2A C 0.2594(12) 0.9407(5) 0.4073(3) 0.0176(15) Uani 1 1 d . . . . . C1A C 0.3652(11) 0.7951(5) 0.4415(3) 0.0159(15) Uani 1 1 d . . . . . C3A C 0.0101(14) 0.8245(5) 0.4336(3) 0.0157(16) Uani 1 1 d . . . . . C3B C 0.2686(11) 0.6769(5) 0.5630(3) 0.0141(16) Uani 1 1 d . . . . . C16B C 0.2139(11) 0.5619(5) 0.6757(3) 0.0166(15) Uani 1 1 d . . . . . H16B H 0.245395 0.515431 0.656340 0.020 Uiso 1 1 calc R U . . . C15B C 0.1127(12) 0.5456(6) 0.7138(3) 0.0211(17) Uani 1 1 d . . . . . H15B H 0.078944 0.488371 0.721073 0.025 Uiso 1 1 calc R U . . . C14B C 0.0602(12) 0.6126(6) 0.7415(3) 0.0216(17) Uani 1 1 d . . . . . H14B H -0.014711 0.602519 0.767166 0.026 Uiso 1 1 calc R U . . . C13B C 0.1188(11) 0.6951(5) 0.7313(3) 0.0168(15) Uani 1 1 d . . . . . H13B H 0.088472 0.742319 0.750240 0.020 Uiso 1 1 calc R U . . . C12B C 0.2247(11) 0.7067(5) 0.6920(3) 0.0154(15) Uani 1 1 d . . . . . C11B C 0.2870(11) 0.7929(5) 0.6783(3) 0.0153(15) Uani 1 1 d . . . . . C10B C 0.2529(11) 0.8668(5) 0.7043(3) 0.0167(15) Uani 1 1 d . . . . . H10B H 0.193767 0.860056 0.732733 0.020 Uiso 1 1 calc R U . . . N3B N 0.2983(10) 0.9444(4) 0.6916(3) 0.0179(15) Uani 1 1 d . . . . . C9B C 0.3761(11) 0.9509(5) 0.6497(3) 0.0154(16) Uani 1 1 d . . . . . C4B C 0.4184(11) 0.8782(5) 0.6232(3) 0.0125(14) Uani 1 1 d . . . . . C6B C 0.5215(10) 0.9727(5) 0.5631(3) 0.0133(14) Uani 1 1 d . . . . . C6B1 C 0.5948(12) 0.9850(5) 0.5152(3) 0.0165(16) Uani 1 1 d . . . . . H6BA H 0.625001 0.929006 0.502096 0.025 Uiso 1 1 calc R U . . . H6BB H 0.702918 1.020921 0.516382 0.025 Uiso 1 1 calc R U . . . H6BC H 0.503622 1.013149 0.496299 0.025 Uiso 1 1 calc R U . . . C7B C 0.4792(11) 1.0457(5) 0.5898(3) 0.0144(15) Uani 1 1 d . . . . . C7B1 C 0.5007(13) 1.1345(5) 0.5707(3) 0.0207(17) Uani 1 1 d . . . . . H7BA H 0.625246 1.142756 0.560831 0.031 Uiso 1 1 calc R U . . . H7BB H 0.471040 1.176855 0.594209 0.031 Uiso 1 1 calc R U . . . H7BC H 0.419734 1.141734 0.544738 0.031 Uiso 1 1 calc R U . . . C8B C 0.4090(11) 1.0348(5) 0.6333(3) 0.0153(15) Uani 1 1 d . . . . . H8B H 0.383429 1.083247 0.651766 0.018 Uiso 1 1 calc R U . . . C2B C 0.4861(12) 0.5535(5) 0.5929(3) 0.0157(15) Uani 1 1 d . . . . . C1B C 0.6315(11) 0.6958(5) 0.5642(3) 0.0147(15) Uani 1 1 d . . . . . O4 O 0.435(2) 1.3311(9) 0.6059(11) 0.037(3) Uani 0.5 1 d G . P . . H4A H 0.528825 1.312785 0.591224 0.055 Uiso 0.5 1 d G U P . . H4B H 0.388662 1.370172 0.588290 0.055 Uiso 0.5 1 d G U P . . O5 O 0.216(2) 0.1746(9) 0.3864(10) 0.037(3) Uani 0.5 1 d DG . P . . H5C H 0.221689 0.119318 0.390352 0.055 Uiso 0.5 1 d DG U P . . H5D H 0.302925 0.159939 0.352098 0.055 Uiso 0.5 1 d DG U P . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Re1A 0.01828(14) 0.00936(12) 0.01056(13) -0.00120(13) 0.00060(11) -0.00055(10) Re1B 0.01714(14) 0.00933(12) 0.00963(13) -0.00125(13) -0.00006(12) 0.00033(9) Cl1A 0.0254(10) 0.0189(9) 0.0116(9) -0.0044(7) 0.0054(8) -0.0041(7) Cl1B 0.0251(10) 0.0175(9) 0.0122(8) -0.0036(7) -0.0052(8) 0.0049(8) O1 0.042(4) 0.014(3) 0.019(3) -0.003(2) 0.003(3) -0.010(3) O2 0.029(3) 0.022(3) 0.023(3) -0.005(3) -0.009(3) 0.004(3) O3 0.025(3) 0.016(3) 0.029(4) 0.000(2) 0.009(3) -0.002(2) O7 0.022(3) 0.021(3) 0.015(3) -0.003(2) -0.005(2) 0.002(2) O8 0.045(4) 0.014(3) 0.020(4) -0.003(2) -0.004(3) 0.006(3) O6 0.019(3) 0.025(3) 0.021(3) -0.006(2) 0.005(2) 0.002(2) C5A 0.013(3) 0.011(3) 0.011(3) -0.003(3) -0.002(3) -0.001(3) N1B 0.020(3) 0.012(3) 0.009(3) -0.003(2) 0.003(2) -0.001(3) C5B 0.014(3) 0.013(3) 0.016(4) 0.004(3) -0.004(3) -0.002(3) N2B 0.015(3) 0.010(3) 0.010(3) 0.000(2) 0.000(2) 0.002(3) N1A 0.029(4) 0.018(3) 0.006(3) 0.005(3) 0.001(3) 0.006(3) C16A 0.024(4) 0.011(3) 0.015(4) -0.002(3) 0.004(3) -0.001(3) C15A 0.029(4) 0.014(3) 0.017(4) 0.006(3) 0.004(3) 0.004(3) C14A 0.028(4) 0.020(4) 0.017(4) 0.005(3) -0.004(3) 0.007(3) C13A 0.036(5) 0.012(3) 0.016(4) 0.000(3) 0.002(3) -0.001(3) C12A 0.010(3) 0.016(4) 0.016(4) 0.008(3) 0.001(3) 0.002(3) C11A 0.013(3) 0.011(3) 0.015(4) 0.002(3) 0.004(3) 0.004(3) C10A 0.020(4) 0.018(4) 0.009(3) 0.000(3) -0.001(3) 0.000(3) N3A 0.016(3) 0.016(3) 0.009(3) 0.002(2) 0.000(2) -0.001(2) C9A 0.012(3) 0.015(3) 0.012(3) 0.003(3) 0.000(3) 0.002(3) C4A 0.010(3) 0.010(3) 0.012(3) 0.003(2) -0.001(3) 0.002(3) C6A 0.013(4) 0.015(3) 0.012(4) 0.000(3) 0.003(3) 0.004(3) C6A1 0.016(4) 0.017(3) 0.015(4) 0.005(3) -0.001(3) 0.000(3) C7A 0.013(3) 0.007(2) 0.023(3) -0.002(2) 0.006(2) 0.0013(19) C7A1 0.020(4) 0.013(3) 0.022(4) 0.000(3) 0.004(3) 0.002(3) C8A 0.013(3) 0.007(2) 0.023(3) -0.002(2) 0.006(2) 0.0013(19) N2A 0.015(3) 0.011(3) 0.008(3) -0.001(2) 0.001(3) 0.002(2) C2A 0.020(4) 0.018(4) 0.015(3) -0.003(3) 0.002(3) 0.000(3) C1A 0.019(4) 0.014(3) 0.015(4) -0.003(3) 0.005(3) -0.001(3) C3A 0.030(4) 0.009(3) 0.008(4) -0.001(3) -0.001(3) 0.002(3) C3B 0.016(4) 0.011(3) 0.016(4) -0.003(3) 0.004(3) -0.003(3) C16B 0.022(4) 0.013(3) 0.014(3) 0.001(3) -0.004(3) -0.003(3) C15B 0.028(4) 0.018(4) 0.017(4) 0.005(3) 0.003(3) -0.005(3) C14B 0.025(4) 0.025(4) 0.015(4) 0.009(3) 0.000(3) -0.005(3) C13B 0.023(4) 0.016(3) 0.011(4) 0.005(3) 0.007(3) -0.001(3) C12B 0.017(4) 0.015(4) 0.014(4) 0.004(3) -0.006(3) -0.005(3) C11B 0.020(4) 0.016(4) 0.010(4) -0.002(3) 0.000(3) 0.000(3) C10B 0.017(4) 0.017(4) 0.016(4) 0.000(3) -0.001(3) 0.001(3) N3B 0.025(4) 0.012(3) 0.017(4) -0.007(3) -0.004(3) 0.003(3) C9B 0.020(4) 0.017(4) 0.010(4) -0.004(3) -0.004(3) -0.003(3) C4B 0.011(3) 0.012(3) 0.015(4) -0.002(3) -0.003(3) -0.002(3) C6B 0.010(4) 0.015(3) 0.015(4) 0.003(3) 0.000(3) 0.002(3) C6B1 0.017(4) 0.017(4) 0.015(4) 0.000(3) 0.001(3) -0.002(3) C7B 0.009(3) 0.015(4) 0.019(4) 0.001(3) -0.006(3) 0.001(3) C7B1 0.026(4) 0.015(4) 0.022(4) -0.002(3) 0.000(3) -0.003(3) C8B 0.009(4) 0.017(4) 0.020(4) 0.000(3) -0.002(3) 0.003(3) C2B 0.025(4) 0.014(4) 0.008(3) -0.002(3) -0.001(3) 0.005(3) C1B 0.020(4) 0.010(3) 0.014(4) 0.000(3) -0.006(3) 0.004(3) O4 0.033(4) 0.039(5) 0.038(9) 0.009(5) -0.004(5) 0.012(4) O5 0.033(4) 0.039(5) 0.038(9) 0.009(5) -0.004(5) 0.012(4) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1A Re1A Cl1A 84.81(19) . . ? N1A Re1A N2A 74.7(3) . . ? N2A Re1A Cl1A 83.43(16) . . ? C2A Re1A Cl1A 93.0(3) . . ? C2A Re1A N1A 94.6(3) . . ? C2A Re1A N2A 169.0(3) . . ? C2A Re1A C1A 85.0(3) . . ? C2A Re1A C3A 89.2(3) . . ? C1A Re1A Cl1A 93.7(2) . . ? C1A Re1A N1A 178.5(3) . . ? C1A Re1A N2A 105.6(3) . . ? C1A Re1A C3A 88.1(4) . . ? C3A Re1A Cl1A 177.2(3) . . ? C3A Re1A N1A 93.3(3) . . ? C3A Re1A N2A 94.1(3) . . ? N1B Re1B Cl1B 83.9(2) . . ? N1B Re1B N2B 74.7(3) . . ? N2B Re1B Cl1B 83.33(19) . . ? C3B Re1B Cl1B 176.6(2) . . ? C3B Re1B N1B 96.6(3) . . ? C3B Re1B N2B 93.5(3) . . ? C3B Re1B C1B 90.1(4) . . ? C2B Re1B Cl1B 94.9(3) . . ? C2B Re1B N1B 94.6(3) . . ? C2B Re1B N2B 169.3(3) . . ? C2B Re1B C3B 88.5(3) . . ? C2B Re1B C1B 85.6(3) . . ? C1B Re1B Cl1B 89.5(2) . . ? C1B Re1B N1B 173.3(3) . . ? C1B Re1B N2B 105.0(3) . . ? C4A C5A H5A 119.7 . . ? C6A C5A H5A 119.7 . . ? C6A C5A C4A 120.6(7) . . ? C16B N1B Re1B 124.3(5) . . ? C12B N1B Re1B 117.2(5) . . ? C12B N1B C16B 118.3(7) . . ? C4B C5B H5B 119.3 . . ? C6B C5B H5B 119.3 . . ? C6B C5B C4B 121.4(8) . . ? C11B N2B Re1B 114.4(5) . . ? C11B N2B C4B 116.6(6) . . ? C4B N2B Re1B 128.8(5) . . ? C16A N1A Re1A 124.1(6) . . ? C12A N1A Re1A 117.2(5) . . ? C12A N1A C16A 118.6(7) . . ? N1A C16A H16A 118.6 . . ? N1A C16A C15A 122.8(7) . . ? C15A C16A H16A 118.6 . . ? C16A C15A H15A 120.9 . . ? C16A C15A C14A 118.2(7) . . ? C14A C15A H15A 120.9 . . ? C15A C14A H14A 120.2 . . ? C15A C14A C13A 119.5(8) . . ? C13A C14A H14A 120.2 . . ? C14A C13A H13A 120.9 . . ? C12A C13A C14A 118.1(8) . . ? C12A C13A H13A 120.9 . . ? N1A C12A C13A 122.7(7) . . ? N1A C12A C11A 115.9(7) . . ? C13A C12A C11A 121.4(7) . . ? C10A C11A C12A 121.8(7) . . ? N2A C11A C12A 116.9(7) . . ? N2A C11A C10A 121.4(7) . . ? C11A C10A H10A 118.3 . . ? N3A C10A C11A 123.4(8) . . ? N3A C10A H10A 118.3 . . ? C10A N3A C9A 116.4(7) . . ? N3A C9A C4A 122.0(7) . . ? N3A C9A C8A 119.0(8) . . ? C8A C9A C4A 118.9(7) . . ? C5A C4A C9A 119.0(7) . . ? N2A C4A C5A 120.7(7) . . ? N2A C4A C9A 120.2(7) . . ? C5A C6A C6A1 119.8(7) . . ? C5A C6A C7A 119.8(7) . . ? C7A C6A C6A1 120.4(7) . . ? C6A C6A1 H6AA 109.5 . . ? C6A C6A1 H6AB 109.5 . . ? C6A C6A1 H6AC 109.5 . . ? H6AA C6A1 H6AB 109.5 . . ? H6AA C6A1 H6AC 109.5 . . ? H6AB C6A1 H6AC 109.5 . . ? C6A C7A C7A1 119.8(8) . . ? C8A C7A C6A 119.3(8) . . ? C8A C7A C7A1 120.9(8) . . ? C7A C7A1 H7AA 109.5 . . ? C7A C7A1 H7AB 109.5 . . ? C7A C7A1 H7AC 109.5 . . ? H7AA C7A1 H7AB 109.5 . . ? H7AA C7A1 H7AC 109.5 . . ? H7AB C7A1 H7AC 109.5 . . ? C9A C8A H8A 118.8 . . ? C7A C8A C9A 122.4(8) . . ? C7A C8A H8A 118.8 . . ? C11A N2A Re1A 114.5(5) . . ? C11A N2A C4A 116.2(6) . . ? C4A N2A Re1A 129.2(5) . . ? O1 C2A Re1A 178.9(8) . . ? O2 C1A Re1A 175.7(7) . . ? O3 C3A Re1A 177.9(8) . . ? O7 C3B Re1B 176.5(8) . . ? N1B C16B H16B 118.8 . . ? N1B C16B C15B 122.3(8) . . ? C15B C16B H16B 118.8 . . ? C16B C15B H15B 120.1 . . ? C16B C15B C14B 119.8(8) . . ? C14B C15B H15B 120.1 . . ? C15B C14B H14B 120.6 . . ? C15B C14B C13B 118.8(8) . . ? C13B C14B H14B 120.6 . . ? C14B C13B H13B 120.9 . . ? C14B C13B C12B 118.2(8) . . ? C12B C13B H13B 120.9 . . ? N1B C12B C13B 122.6(7) . . ? N1B C12B C11B 116.3(7) . . ? C13B C12B C11B 121.1(7) . . ? N2B C11B C12B 116.1(7) . . ? N2B C11B C10B 121.3(7) . . ? C10B C11B C12B 122.6(8) . . ? C11B C10B H10B 118.2 . . ? N3B C10B C11B 123.6(8) . . ? N3B C10B H10B 118.2 . . ? C10B N3B C9B 115.9(7) . . ? N3B C9B C4B 122.2(7) . . ? N3B C9B C8B 116.8(7) . . ? C4B C9B C8B 121.0(8) . . ? N2B C4B C5B 121.9(7) . . ? N2B C4B C9B 120.1(7) . . ? C9B C4B C5B 117.9(7) . . ? C5B C6B C6B1 120.0(7) . . ? C5B C6B C7B 120.5(8) . . ? C7B C6B C6B1 119.5(7) . . ? C6B C6B1 H6BA 109.5 . . ? C6B C6B1 H6BB 109.5 . . ? C6B C6B1 H6BC 109.5 . . ? H6BA C6B1 H6BB 109.5 . . ? H6BA C6B1 H6BC 109.5 . . ? H6BB C6B1 H6BC 109.5 . . ? C6B C7B C7B1 120.5(8) . . ? C8B C7B C6B 119.7(8) . . ? C8B C7B C7B1 119.8(8) . . ? C7B C7B1 H7BA 109.5 . . ? C7B C7B1 H7BB 109.5 . . ? C7B C7B1 H7BC 109.5 . . ? H7BA C7B1 H7BB 109.5 . . ? H7BA C7B1 H7BC 109.5 . . ? H7BB C7B1 H7BC 109.5 . . ? C9B C8B H8B 120.3 . . ? C7B C8B C9B 119.5(8) . . ? C7B C8B H8B 120.3 . . ? O8 C2B Re1B 179.0(8) . . ? O6 C1B Re1B 175.1(7) . . ? H4A O4 H4B 104.5 . . ? H5C O5 H5D 84.1 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Re1A Cl1A 2.501(2) . ? Re1A N1A 2.171(7) . ? Re1A N2A 2.213(6) . ? Re1A C2A 1.916(8) . ? Re1A C1A 1.934(9) . ? Re1A C3A 1.935(10) . ? Re1B Cl1B 2.502(2) . ? Re1B N1B 2.155(7) . ? Re1B N2B 2.225(6) . ? Re1B C3B 1.907(9) . ? Re1B C2B 1.906(8) . ? Re1B C1B 1.931(9) . ? O1 C2A 1.139(10) . ? O2 C1A 1.135(11) . ? O3 C3A 1.130(12) . ? O7 C3B 1.159(11) . ? O8 C2B 1.146(10) . ? O6 C1B 1.125(11) . ? C5A H5A 0.9500 . ? C5A C4A 1.413(10) . ? C5A C6A 1.388(11) . ? N1B C16B 1.353(10) . ? N1B C12B 1.334(11) . ? C5B H5B 0.9500 . ? C5B C4B 1.416(12) . ? C5B C6B 1.365(11) . ? N2B C11B 1.343(11) . ? N2B C4B 1.374(10) . ? N1A C16A 1.339(10) . ? N1A C12A 1.329(11) . ? C16A H16A 0.9500 . ? C16A C15A 1.381(12) . ? C15A H15A 0.9500 . ? C15A C14A 1.383(12) . ? C14A H14A 0.9500 . ? C14A C13A 1.389(11) . ? C13A H13A 0.9500 . ? C13A C12A 1.388(12) . ? C12A C11A 1.474(10) . ? C11A C10A 1.426(11) . ? C11A N2A 1.340(10) . ? C10A H10A 0.9500 . ? C10A N3A 1.305(10) . ? N3A C9A 1.367(10) . ? C9A C4A 1.418(11) . ? C9A C8A 1.409(10) . ? C4A N2A 1.393(9) . ? C6A C6A1 1.489(11) . ? C6A C7A 1.433(11) . ? C6A1 H6AA 0.9800 . ? C6A1 H6AB 0.9800 . ? C6A1 H6AC 0.9800 . ? C7A C7A1 1.488(11) . ? C7A C8A 1.353(13) . ? C7A1 H7AA 0.9800 . ? C7A1 H7AB 0.9800 . ? C7A1 H7AC 0.9800 . ? C8A H8A 0.9500 . ? C16B H16B 0.9500 . ? C16B C15B 1.375(12) . ? C15B H15B 0.9500 . ? C15B C14B 1.381(13) . ? C14B H14B 0.9500 . ? C14B C13B 1.390(11) . ? C13B H13B 0.9500 . ? C13B C12B 1.410(11) . ? C12B C11B 1.475(11) . ? C11B C10B 1.404(11) . ? C10B H10B 0.9500 . ? C10B N3B 1.310(11) . ? N3B C9B 1.365(11) . ? C9B C4B 1.409(10) . ? C9B C8B 1.414(11) . ? C6B C6B1 1.522(11) . ? C6B C7B 1.418(11) . ? C6B1 H6BA 0.9800 . ? C6B1 H6BB 0.9800 . ? C6B1 H6BC 0.9800 . ? C7B C7B1 1.500(12) . ? C7B C8B 1.390(11) . ? C7B1 H7BA 0.9800 . ? C7B1 H7BB 0.9800 . ? C7B1 H7BC 0.9800 . ? C8B H8B 0.9500 . ? O4 H4A 0.8701 . ? O4 H4B 0.8700 . ? O5 H5C 0.8700 . ? O5 H5D 1.2212 . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag O4 H4A O7 0.87 1.98 2.74(3) 145.2 4_575 yes O4 H4B O8 0.87 1.97 2.518(17) 119.8 1_565 yes loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Re1A N1A C16A C15A 178.6(6) . . . . ? Re1A N1A C12A C13A -179.8(6) . . . . ? Re1A N1A C12A C11A 3.1(9) . . . . ? Re1B N1B C16B C15B 174.1(6) . . . . ? Re1B N1B C12B C13B -175.6(6) . . . . ? Re1B N1B C12B C11B 6.1(9) . . . . ? Re1B N2B C11B C12B -10.0(9) . . . . ? Re1B N2B C11B C10B 171.3(6) . . . . ? Re1B N2B C4B C5B 10.9(11) . . . . ? Re1B N2B C4B C9B -172.9(6) . . . . ? C5A C4A N2A Re1A 9.9(10) . . . . ? C5A C4A N2A C11A -173.8(7) . . . . ? C5A C6A C7A C7A1 -177.3(8) . . . . ? C5A C6A C7A C8A 1.1(11) . . . . ? N1B C16B C15B C14B 2.2(13) . . . . ? N1B C12B C11B N2B 2.9(11) . . . . ? N1B C12B C11B C10B -178.4(8) . . . . ? C5B C6B C7B C7B1 -177.2(8) . . . . ? C5B C6B C7B C8B -0.4(11) . . . . ? N2B C11B C10B N3B 2.5(13) . . . . ? N1A C16A C15A C14A -1.2(13) . . . . ? N1A C12A C11A C10A -176.0(7) . . . . ? N1A C12A C11A N2A 4.5(10) . . . . ? C16A N1A C12A C13A -3.0(12) . . . . ? C16A N1A C12A C11A -180.0(7) . . . . ? C16A C15A C14A C13A 1.2(13) . . . . ? C15A C14A C13A C12A -2.1(13) . . . . ? C14A C13A C12A N1A 3.0(13) . . . . ? C14A C13A C12A C11A 179.9(8) . . . . ? C13A C12A C11A C10A 6.9(12) . . . . ? C13A C12A C11A N2A -172.6(7) . . . . ? C12A N1A C16A C15A 2.0(12) . . . . ? C12A C11A C10A N3A -176.5(8) . . . . ? C12A C11A N2A Re1A -9.6(8) . . . . ? C12A C11A N2A C4A 173.6(7) . . . . ? C11A C10A N3A C9A 2.0(12) . . . . ? C10A C11A N2A Re1A 170.9(6) . . . . ? C10A C11A N2A C4A -5.9(10) . . . . ? C10A N3A C9A C4A -3.6(11) . . . . ? C10A N3A C9A C8A 173.9(7) . . . . ? N3A C9A C4A C5A 178.6(7) . . . . ? N3A C9A C4A N2A 0.5(11) . . . . ? N3A C9A C8A C7A -176.7(7) . . . . ? C9A C4A N2A Re1A -172.0(5) . . . . ? C9A C4A N2A C11A 4.3(10) . . . . ? C4A C5A C6A C6A1 -178.1(7) . . . . ? C4A C5A C6A C7A 0.9(12) . . . . ? C4A C9A C8A C7A 0.9(11) . . . . ? C6A C5A C4A C9A -2.0(11) . . . . ? C6A C5A C4A N2A 176.1(8) . . . . ? C6A C7A C8A C9A -2.0(11) . . . . ? C6A1 C6A C7A C7A1 1.8(12) . . . . ? C6A1 C6A C7A C8A -179.9(7) . . . . ? C7A1 C7A C8A C9A 176.3(8) . . . . ? C8A C9A C4A C5A 1.1(11) . . . . ? C8A C9A C4A N2A -177.0(7) . . . . ? N2A C11A C10A N3A 3.0(12) . . . . ? C16B N1B C12B C13B -0.9(12) . . . . ? C16B N1B C12B C11B -179.2(7) . . . . ? C16B C15B C14B C13B -3.1(13) . . . . ? C15B C14B C13B C12B 2.1(13) . . . . ? C14B C13B C12B N1B -0.1(13) . . . . ? C14B C13B C12B C11B 178.1(8) . . . . ? C13B C12B C11B N2B -175.4(8) . . . . ? C13B C12B C11B C10B 3.2(13) . . . . ? C12B N1B C16B C15B -0.2(12) . . . . ? C12B C11B C10B N3B -176.1(8) . . . . ? C11B N2B C4B C5B -173.2(7) . . . . ? C11B N2B C4B C9B 2.9(11) . . . . ? C11B C10B N3B C9B 2.6(12) . . . . ? C10B N3B C9B C4B -4.9(12) . . . . ? C10B N3B C9B C8B 173.7(8) . . . . ? N3B C9B C4B C5B 178.5(7) . . . . ? N3B C9B C4B N2B 2.2(12) . . . . ? N3B C9B C8B C7B -176.6(7) . . . . ? C4B C5B C6B C6B1 -176.8(7) . . . . ? C4B C5B C6B C7B 2.4(12) . . . . ? C4B N2B C11B C12B 173.5(7) . . . . ? C4B N2B C11B C10B -5.2(12) . . . . ? C4B C9B C8B C7B 1.9(12) . . . . ? C6B C5B C4B N2B 174.0(8) . . . . ? C6B C5B C4B C9B -2.2(12) . . . . ? C6B C7B C8B C9B -1.7(10) . . . . ? C6B1 C6B C7B C7B1 2.0(11) . . . . ? C6B1 C6B C7B C8B 178.8(7) . . . . ? C7B1 C7B C8B C9B 175.1(8) . . . . ? C8B C9B C4B C5B 0.0(12) . . . . ? C8B C9B C4B N2B -176.3(8) . . . . ? loop_ _twin_individual_id _twin_individual_mass_fraction_refined 1 0.885(11) 2 0.115(11)