#------------------------------------------------------------------------------ #$Date: 2020-08-14 04:41:46 +0300 (Fri, 14 Aug 2020) $ #$Revision: 255305 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/51/7705143.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_7705143 loop_ _publ_author_name 'Laha, Biswajit' 'Khullar, Sadhika' 'Gogia, Alisha' 'Mandal, Sanjay' _publ_section_title ; Effecting structural diversity in a series of Co(II)-organic frameworks by the interplay between rigidity of a dicarboxylate and flexibility of bis(tridentate) spanning ligands ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D0DT02153A _journal_year 2020 _chemical_formula_moiety ; 2(C21 H20 Co N3 O4 S), C H4 O, 2H2 O, O0.50 ; _chemical_formula_sum 'C43 H48 Co2 N6 O11.5 S2' _chemical_formula_weight 1014.85 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary iterative _audit_update_record ; 2020-06-16 deposited with the CCDC. 2020-08-13 downloaded from the CCDC. ; _cell_angle_alpha 117.14(2) _cell_angle_beta 90.21(3) _cell_angle_gamma 105.58(2) _cell_formula_units_Z 2 _cell_length_a 9.911(18) _cell_length_b 15.89(3) _cell_length_c 16.97(3) _cell_measurement_reflns_used 1128 _cell_measurement_temperature 100.(2) _cell_measurement_theta_max 20.7699 _cell_measurement_theta_min 2.1669 _cell_volume 2266(7) _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_solution 'olex2.solve (Bourhis et al., 2015)' _diffrn_ambient_temperature 100.(2) _diffrn_detector_area_resol_mean 8.3333 _diffrn_measured_fraction_theta_full 0.983 _diffrn_measured_fraction_theta_max 0.983 _diffrn_measurement_device_type 'Bruker Kappa APEX II' _diffrn_measurement_method 'phi and omega scan' _diffrn_radiation_monochromator Graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0819 _diffrn_reflns_av_unetI/netI 0.0995 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 23875 _diffrn_reflns_theta_full 25.14 _diffrn_reflns_theta_max 25.14 _diffrn_reflns_theta_min 1.36 _diffrn_source 'Sealed tube' _diffrn_source_type 'Fine Focus' _exptl_absorpt_coefficient_mu 0.891 _exptl_absorpt_correction_T_max 0.75 _exptl_absorpt_correction_T_min 0.56 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS V2014/5 (Bruker AXS Inc.)' _exptl_crystal_colour violet _exptl_crystal_density_diffrn 1.487 _exptl_crystal_density_method 'not measured' _exptl_crystal_description 'rod shaped' _exptl_crystal_F_000 1052 _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.17 _refine_diff_density_max 1.175 _refine_diff_density_min -0.908 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.067 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 589 _refine_ls_number_reflns 7966 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.067 _refine_ls_R_factor_all 0.1074 _refine_ls_R_factor_gt 0.0638 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1080P)^2^+0.3105P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1797 _refine_ls_wR_factor_ref 0.2098 _reflns_number_gt 5018 _reflns_number_total 7966 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0dt02153a2.cif _cod_data_source_block 2 _cod_original_cell_volume 2266.(7) _cod_original_formula_sum 'C43 H48 Co2 N6 O11.50 S2' _cod_database_code 7705143 _shelx_res_file ; BL_Co_tphn_tdc_rep_0m.res created by SHELXL-2014/7 TITL BL_Co_tphn_tdc_rep_0m_a.res in P-1 CELL 0.71073 9.9109 15.894 16.9717 117.139 90.212 105.585 ZERR 2 0.0177 0.0284 0.0303 0.024 0.025 0.024 LATT 1 SFAC C H Co N O S UNIT 86 96 4 12 23 4 L.S. 10 ACTA FMAP 2 PLAN 10 TEMP -173 WGHT 0.108000 0.310500 FVAR 0.23519 CO1 3 -0.028035 0.795333 0.080622 11.00000 0.01548 0.03698 = 0.02801 0.01487 0.00084 0.00845 CO2 3 0.647842 0.193112 0.418252 11.00000 0.02150 0.03630 = 0.03117 0.01386 0.00072 0.00963 N1 4 0.030158 0.949508 0.126239 11.00000 0.01623 0.03835 = 0.02445 0.01781 0.00475 0.01106 N2 4 0.087851 0.857020 0.216172 11.00000 0.01299 0.02376 = 0.02574 0.01150 0.00093 0.00563 N3 4 -0.063250 0.665737 0.091391 11.00000 0.01957 0.03233 = 0.02637 0.01011 -0.00351 0.00789 N4 4 0.565640 0.037927 0.372250 11.00000 0.01752 0.03352 = 0.02982 0.01804 0.00030 0.00999 N5 4 0.710138 0.130238 0.283353 11.00000 0.01603 0.02583 = 0.02924 0.01394 -0.00095 0.00431 N6 4 0.735227 0.322854 0.408170 11.00000 0.03493 0.02819 = 0.04598 0.01276 0.00355 0.01046 O1 5 0.817298 0.737962 -0.033312 11.00000 0.01555 0.04795 = 0.03159 0.01651 -0.00206 0.01016 O2 5 0.159688 0.782926 0.034600 11.00000 0.01421 0.05113 = 0.03329 0.01906 0.00261 0.01212 O3 5 0.115534 0.734882 -0.112737 11.00000 0.01838 0.05170 = 0.03555 0.02523 -0.00299 0.01161 O4 5 0.750760 0.800829 0.099797 11.00000 0.01823 0.04199 = 0.02825 0.01094 -0.00169 0.01128 O5 5 0.859476 0.293944 0.612369 11.00000 0.02348 0.06604 = 0.03208 0.01311 0.00613 0.01199 O6 5 1.544185 0.252167 0.531492 11.00000 0.02603 0.05744 = 0.03279 0.01858 0.00345 0.01918 O7 5 0.843670 0.198684 0.464547 11.00000 0.02015 0.04430 = 0.02817 0.01070 -0.00221 0.01340 O8 5 1.425565 0.194574 0.398565 11.00000 0.02283 0.05224 = 0.03360 0.01300 -0.00111 0.01253 O11 5 0.592467 0.593197 0.640044 10.50000 0.15751 O12 5 0.387543 0.592913 0.142874 11.00000 0.05819 0.10808 = 0.08564 0.02232 0.00371 -0.00026 AFIX 147 H12A 2 0.380412 0.612730 0.196074 11.00000 -1.50000 AFIX 0 S1 6 0.452634 0.778260 0.038421 11.00000 0.01409 0.03130 = 0.02579 0.01226 -0.00152 0.00684 S2 6 1.145009 0.214040 0.459516 11.00000 0.01810 0.02989 = 0.02601 0.01101 0.00260 0.00743 C1 1 0.190923 0.754016 -0.044691 11.00000 0.01374 0.02396 = 0.03889 0.01961 0.00058 0.00458 C2 1 0.334212 0.739053 -0.054929 11.00000 0.01402 0.02735 = 0.03253 0.01715 0.00034 0.00513 C3 1 0.389966 0.698471 -0.131747 11.00000 0.01486 0.03552 = 0.02872 0.01596 -0.00202 0.00331 AFIX 43 H1 2 0.340727 0.672869 -0.188545 11.00000 -1.20000 AFIX 0 C4 1 0.531583 0.699331 -0.116015 11.00000 0.01864 0.03934 = 0.03008 0.01621 0.00894 0.01236 AFIX 43 H2 2 0.585192 0.674268 -0.161089 11.00000 -1.20000 AFIX 0 C5 1 0.579626 0.741630 -0.026247 11.00000 0.01117 0.02824 = 0.03869 0.01668 -0.00264 0.00415 C6 1 0.722672 0.760960 0.016806 11.00000 0.01541 0.02832 = 0.03472 0.01427 0.00239 0.00739 C7 1 -0.024821 0.998247 0.094379 11.00000 0.02249 0.04430 = 0.03024 0.01911 0.00341 0.01515 AFIX 43 H3 2 -0.103945 0.962310 0.050367 11.00000 -1.20000 AFIX 0 C8 1 0.029497 1.098943 0.123274 11.00000 0.03661 0.04811 = 0.03769 0.03046 0.01602 0.02397 AFIX 43 H4 2 -0.011321 1.129746 0.098878 11.00000 -1.20000 AFIX 0 C9 1 0.146551 1.152809 0.189652 11.00000 0.03138 0.02952 = 0.03994 0.01804 0.01197 0.00974 AFIX 43 H5 2 0.186296 1.220632 0.210570 11.00000 -1.20000 AFIX 0 C10 1 0.203010 1.103711 0.224124 11.00000 0.01923 0.03389 = 0.03423 0.01447 0.00195 0.00481 AFIX 43 H6 2 0.280340 1.138542 0.269458 11.00000 -1.20000 AFIX 0 C11 1 0.143640 1.002349 0.190695 11.00000 0.01691 0.03450 = 0.02119 0.01646 0.00867 0.01175 C12 1 0.203601 0.942236 0.223315 11.00000 0.01586 0.03181 = 0.02132 0.01425 -0.00022 0.00731 AFIX 23 H7 2 0.274343 0.918684 0.187291 11.00000 -1.20000 H8 2 0.248659 0.984100 0.285054 11.00000 -1.20000 AFIX 0 C13 1 -0.004732 0.886883 0.286698 11.00000 0.01647 0.02242 = 0.02912 0.01196 0.00257 0.00841 AFIX 23 H9 2 -0.080233 0.827896 0.276268 11.00000 -1.20000 H10 2 -0.048284 0.930991 0.278980 11.00000 -1.20000 AFIX 0 C14 1 0.065534 0.938361 0.384624 11.00000 0.01594 0.02575 = 0.02633 0.01240 0.00043 0.00893 AFIX 23 H11 2 0.101857 0.892734 0.394887 11.00000 -1.20000 H12 2 0.145209 0.995229 0.395107 11.00000 -1.20000 AFIX 0 C15 1 -0.036072 0.972961 0.451385 11.00000 0.01576 0.02363 = 0.02529 0.01099 0.00168 0.00661 AFIX 23 H13 2 -0.114180 0.915859 0.442326 11.00000 -1.20000 H14 2 -0.074743 1.016987 0.439994 11.00000 -1.20000 AFIX 0 C16 1 0.137993 0.773958 0.211863 11.00000 0.01725 0.03162 = 0.02576 0.01164 -0.00120 0.01089 AFIX 23 H16 2 0.158732 0.784056 0.271998 11.00000 -1.20000 H15 2 0.224593 0.774365 0.185402 11.00000 -1.20000 AFIX 0 C17 1 0.027067 0.674565 0.156895 11.00000 0.01470 0.03199 = 0.03003 0.01211 0.00868 0.00799 C18 1 0.022391 0.592887 0.169815 11.00000 0.03031 0.03543 = 0.03197 0.01646 0.00066 0.01432 AFIX 43 H17 2 0.084085 0.599827 0.215315 11.00000 -1.20000 AFIX 6 O9 5 0.672614 0.418683 0.705395 11.00000 0.07095 0.07216 = 0.06544 0.01313 -0.01473 -0.00267 H9A 2 0.659149 0.370094 0.652987 11.00000 -1.50000 H9B 2 0.739284 0.467567 0.709328 11.00000 -1.50000 AFIX 0 C19 1 -0.074787 0.501970 0.114281 11.00000 0.04741 0.02792 = 0.04619 0.01497 0.00088 0.01042 AFIX 43 H18 2 -0.077931 0.446861 0.121413 11.00000 -1.20000 AFIX 0 C20 1 -0.167291 0.493426 0.048064 11.00000 0.03809 0.02878 = 0.03841 0.00849 -0.00400 0.00126 AFIX 43 H19 2 -0.234601 0.433114 0.010676 11.00000 -1.20000 AFIX 0 C21 1 -0.157416 0.575440 0.038952 11.00000 0.02336 0.03529 = 0.03133 0.01248 -0.00355 0.00663 AFIX 43 H20 2 -0.219263 0.569097 -0.006158 11.00000 -1.20000 AFIX 0 C22 1 0.908716 0.250975 0.543598 11.00000 0.02261 0.02757 = 0.03541 0.02102 0.00593 0.00809 C23 1 1.064510 0.262178 0.552995 11.00000 0.02064 0.02365 = 0.02435 0.01193 0.00546 0.00806 C24 1 1.161109 0.308887 0.629669 11.00000 0.02517 0.04066 = 0.02566 0.01497 0.00481 0.01217 AFIX 43 H21 2 1.137852 0.340450 0.686797 11.00000 -1.20000 AFIX 0 C25 1 1.297750 0.304288 0.613340 11.00000 0.02310 0.04189 = 0.02462 0.01175 0.00143 0.01078 AFIX 43 H22 2 1.374249 0.331940 0.658507 11.00000 -1.20000 AFIX 0 C26 1 1.307565 0.255474 0.525057 11.00000 0.01857 0.02785 = 0.03239 0.01657 0.00032 0.00369 C27 1 1.432089 0.232275 0.482244 11.00000 0.01754 0.03154 = 0.03527 0.01590 -0.00212 0.00567 C28 1 0.466282 -0.007178 0.405252 11.00000 0.02256 0.04183 = 0.02612 0.01897 0.00247 0.01191 AFIX 43 H23 2 0.418897 0.030206 0.448369 11.00000 -1.20000 AFIX 0 C29 1 0.431910 -0.108094 0.377009 11.00000 0.02589 0.04434 = 0.03622 0.02529 -0.00393 0.00137 AFIX 43 H24 2 0.364356 -0.137422 0.402215 11.00000 -1.20000 AFIX 0 C30 1 0.498721 -0.164638 0.311224 11.00000 0.02787 0.03203 = 0.03728 0.01920 -0.00526 0.00104 AFIX 43 H25 2 0.477915 -0.232315 0.291775 11.00000 -1.20000 AFIX 0 C31 1 0.597892 -0.117998 0.274718 11.00000 0.01966 0.03393 = 0.02253 0.01126 -0.00239 0.00781 AFIX 43 H26 2 0.642021 -0.154561 0.228648 11.00000 -1.20000 AFIX 0 C32 1 0.629966 -0.017261 0.307481 11.00000 0.00750 0.03445 = 0.02832 0.01953 -0.00421 0.00591 C33 1 0.743286 0.040098 0.273730 11.00000 0.01948 0.02885 = 0.02250 0.00942 -0.00071 0.00853 AFIX 23 H28 2 0.835216 0.059582 0.307760 11.00000 -1.20000 H27 2 0.747207 -0.002323 0.211320 11.00000 -1.20000 AFIX 0 C34 1 0.591118 0.103972 0.212865 11.00000 0.01902 0.02844 = 0.02662 0.01553 0.00366 0.00794 AFIX 23 H30 2 0.568990 0.164192 0.224872 11.00000 -1.20000 H29 2 0.508062 0.059791 0.219180 11.00000 -1.20000 AFIX 0 C35 1 0.617394 0.054896 0.115720 11.00000 0.01837 0.03079 = 0.02362 0.01415 0.00118 0.00650 AFIX 23 H31 2 0.644155 -0.003791 0.103584 11.00000 -1.20000 H32 2 0.695824 0.100410 0.107301 11.00000 -1.20000 AFIX 0 C36 1 0.486717 0.025140 0.048571 11.00000 0.01599 0.02704 = 0.02394 0.01164 -0.00400 0.00349 AFIX 23 H33 2 0.407904 -0.019765 0.057402 11.00000 -1.20000 H34 2 0.460667 0.083918 0.060103 11.00000 -1.20000 AFIX 0 C37 1 0.834454 0.209277 0.288557 11.00000 0.01411 0.02845 = 0.02566 0.00829 -0.00169 0.00294 AFIX 23 H36 2 0.845585 0.200129 0.228672 11.00000 -1.20000 H35 2 0.918576 0.203791 0.312777 11.00000 -1.20000 AFIX 0 C38 1 0.822014 0.312412 0.346592 11.00000 0.02345 0.03175 = 0.03424 0.01938 -0.00211 0.00240 C39 1 0.904453 0.392188 0.339023 11.00000 0.04196 0.03803 = 0.04646 0.02250 0.01138 0.00887 AFIX 43 H37 2 0.965735 0.383211 0.296546 11.00000 -1.20000 AFIX 0 C40 1 0.895616 0.486365 0.395276 11.00000 0.05237 0.03997 = 0.09012 0.03465 0.00601 -0.00443 AFIX 43 H38 2 0.949573 0.540938 0.390207 11.00000 -1.20000 AFIX 0 C41 1 0.806693 0.497845 0.458141 11.00000 0.07137 0.02513 = 0.08145 0.01574 0.02090 0.01511 AFIX 43 H39 2 0.799673 0.560284 0.496986 11.00000 -1.20000 AFIX 0 C42 1 0.728190 0.415543 0.462742 11.00000 0.06496 0.03406 = 0.06410 0.01792 0.02646 0.02144 AFIX 43 H40 2 0.667074 0.423416 0.505262 11.00000 -1.20000 AFIX 0 C43 1 0.525501 0.583572 0.128599 11.00000 0.06794 0.10410 = 0.07108 0.02281 0.01707 0.02501 AFIX 137 H43 2 0.594133 0.638666 0.176843 11.00000 -1.50000 H44 2 0.545747 0.582940 0.073094 11.00000 -1.50000 H42 2 0.529601 0.522815 0.126239 11.00000 -1.50000 AFIX 6 O10 5 0.153793 0.388940 0.204172 11.00000 0.09079 0.07581 = 0.10186 -0.00101 0.04180 0.00484 H10B 2 0.192459 0.398107 0.253336 11.00000 -1.50000 H10A 2 0.222797 0.404619 0.178837 11.00000 -1.50000 AFIX 0 HKLF 4 REM BL_Co_tphn_tdc_rep_0m_a.res in P-1 REM R1 = 0.0638 for 5018 Fo > 4sig(Fo) and 0.1074 for all 7966 data REM 589 parameters refined using 0 restraints END WGHT 0.1100 0.3901 REM Highest difference peak 1.175, deepest hole -0.908, 1-sigma level 0.127 Q1 1 0.6979 0.6073 0.6689 11.00000 0.05 1.17 Q2 1 0.5428 0.6755 0.6870 11.00000 0.05 0.80 Q3 1 0.5055 0.4914 0.6209 11.00000 0.05 0.74 Q4 1 0.5139 0.5525 0.6495 11.00000 0.05 0.63 Q5 1 -0.0607 0.6953 0.0234 11.00000 0.05 0.52 Q6 1 0.6749 0.2949 0.4785 11.00000 0.05 0.49 Q7 1 -0.0340 0.6602 0.1164 11.00000 0.05 0.48 Q8 1 1.5661 0.2879 0.5828 11.00000 0.05 0.47 Q9 1 1.2284 0.2224 0.4888 11.00000 0.05 0.43 Q10 1 0.0355 0.3516 0.1565 11.00000 0.05 0.43 ; _shelx_res_checksum 48621 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_refinement_flags_posn _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Co Co1 -0.02804(8) 0.79533(6) 0.08062(5) 0.0269(2) Uani d . . . 1 . . Co Co2 0.64784(8) 0.19311(6) 0.41825(5) 0.0304(3) Uani d . . . 1 . . N N1 0.0302(4) 0.9495(3) 0.1262(3) 0.0245(11) Uani d . . . 1 . . N N2 0.0879(4) 0.8570(3) 0.2162(3) 0.0209(10) Uani d . . . 1 . . N N3 -0.0633(5) 0.6657(3) 0.0914(3) 0.0277(11) Uani d . . . 1 . . N N4 0.5656(5) 0.0379(3) 0.3723(3) 0.0252(11) Uani d . . . 1 . . N N5 0.7101(4) 0.1302(3) 0.2834(3) 0.0238(11) Uani d . . . 1 . . N N6 0.7352(5) 0.3229(4) 0.4082(4) 0.0382(13) Uani d . . . 1 . . O O1 0.8173(4) 0.7380(3) -0.0333(3) 0.0326(10) Uani d . . . 1 . . O O2 0.1597(4) 0.7829(3) 0.0346(3) 0.0328(10) Uani d . . . 1 . . O O3 0.1155(4) 0.7349(3) -0.1127(3) 0.0332(10) Uani d . . . 1 . . O O4 0.7508(4) 0.8008(3) 0.0998(3) 0.0314(10) Uani d . . . 1 . . O O5 0.8595(4) 0.2939(4) 0.6124(3) 0.0450(12) Uani d . . . 1 . . O O6 1.5442(4) 0.2522(3) 0.5315(3) 0.0385(11) Uani d . . . 1 . . O O7 0.8437(4) 0.1987(3) 0.4645(3) 0.0327(10) Uani d . . . 1 . . O O8 1.4256(4) 0.1946(3) 0.3986(3) 0.0390(11) Uani d . . . 1 . . O O11 0.592(2) 0.5932(14) 0.6400(13) 0.158(7) Uiso d . P . 0.5 . . O O12 0.3875(6) 0.5929(6) 0.1429(4) 0.099(2) Uani d . . . 1 . . H H12A 0.3804 0.6127 0.1961 0.149 Uiso calc U . R 1 . . S S1 0.45263(14) 0.77826(11) 0.03842(9) 0.0243(4) Uani d . . . 1 . . S S2 1.14501(14) 0.21404(11) 0.45952(10) 0.0256(4) Uani d . . . 1 . . C C1 0.1909(5) 0.7540(4) -0.0447(4) 0.0239(13) Uani d . . . 1 . . C C2 0.3342(5) 0.7391(4) -0.0549(4) 0.0237(13) Uani d . . . 1 . . C C3 0.3900(5) 0.6985(4) -0.1317(4) 0.0271(13) Uani d . . . 1 . . H H1 0.3407 0.6729 -0.1885 0.032 Uiso calc U . R 1 . . C C4 0.5316(6) 0.6993(4) -0.1160(4) 0.0287(14) Uani d . . . 1 . . H H2 0.5852 0.6743 -0.1611 0.034 Uiso calc U . R 1 . . C C5 0.5796(5) 0.7416(4) -0.0262(4) 0.0261(13) Uani d . . . 1 . . C C6 0.7227(6) 0.7610(4) 0.0168(4) 0.0263(13) Uani d . . . 1 . . C C7 -0.0248(6) 0.9982(5) 0.0944(4) 0.0307(14) Uani d . . . 1 . . H H3 -0.1039 0.9623 0.0504 0.037 Uiso calc U . R 1 . . C C8 0.0295(6) 1.0989(5) 0.1233(4) 0.0342(15) Uani d . . . 1 . . H H4 -0.0113 1.1297 0.0989 0.041 Uiso calc U . R 1 . . C C9 0.1466(6) 1.1528(5) 0.1897(4) 0.0329(15) Uani d . . . 1 . . H H5 0.1863 1.2206 0.2106 0.039 Uiso calc U . R 1 . . C C10 0.2030(6) 1.1037(4) 0.2241(4) 0.0305(14) Uani d . . . 1 . . H H6 0.2803 1.1385 0.2695 0.037 Uiso calc U . R 1 . . C C11 0.1436(5) 1.0023(4) 0.1907(4) 0.0220(12) Uani d . . . 1 . . C C12 0.2036(5) 0.9422(4) 0.2233(4) 0.0223(12) Uani d . . . 1 . . H H7 0.2743 0.9187 0.1873 0.027 Uiso calc U . R 1 . . H H8 0.2487 0.9841 0.2851 0.027 Uiso calc U . R 1 . . C C13 -0.0047(5) 0.8869(4) 0.2867(4) 0.0222(12) Uani d . . . 1 . . H H9 -0.0802 0.8279 0.2763 0.027 Uiso calc U . R 1 . . H H10 -0.0483 0.931 0.279 0.027 Uiso calc U . R 1 . . C C14 0.0655(5) 0.9384(4) 0.3846(3) 0.0221(12) Uani d . . . 1 . . H H11 0.1019 0.8927 0.3949 0.027 Uiso calc U . R 1 . . H H12 0.1452 0.9952 0.3951 0.027 Uiso calc U . R 1 . . C C15 -0.0361(5) 0.9730(4) 0.4514(3) 0.0217(12) Uani d . . . 1 . . H H13 -0.1142 0.9159 0.4423 0.026 Uiso calc U . R 1 . . H H14 -0.0747 1.017 0.44 0.026 Uiso calc U . R 1 . . C C16 0.1380(5) 0.7740(4) 0.2119(4) 0.0249(13) Uani d . . . 1 . . H H16 0.1587 0.7841 0.272 0.03 Uiso calc U . R 1 . . H H15 0.2246 0.7744 0.1854 0.03 Uiso calc U . R 1 . . C C17 0.0271(5) 0.6746(4) 0.1569(4) 0.0264(13) Uani d . . . 1 . . C C18 0.0224(6) 0.5929(4) 0.1698(4) 0.0314(14) Uani d . . . 1 . . H H17 0.0841 0.5998 0.2153 0.038 Uiso calc U . R 1 . . O O9 0.6726(7) 0.4187(5) 0.7054(4) 0.0830(19) Uani d . . G 1 . . H H9A 0.6591 0.3701 0.653 0.124 Uiso d U . G 1 . . H H9B 0.7393 0.4676 0.7093 0.124 Uiso d U . G 1 . . C C19 -0.0748(7) 0.5020(5) 0.1143(4) 0.0418(17) Uani d . . . 1 . . H H18 -0.0779 0.4469 0.1214 0.05 Uiso calc U . R 1 . . C C20 -0.1673(7) 0.4934(5) 0.0481(4) 0.0401(16) Uani d . . . 1 . . H H19 -0.2346 0.4331 0.0107 0.048 Uiso calc U . R 1 . . C C21 -0.1574(6) 0.5754(4) 0.0390(4) 0.0319(15) Uani d . . . 1 . . H H20 -0.2193 0.5691 -0.0062 0.038 Uiso calc U . R 1 . . C C22 0.9087(6) 0.2510(4) 0.5436(4) 0.0259(13) Uani d . . . 1 . . C C23 1.0645(5) 0.2622(4) 0.5530(4) 0.0224(12) Uani d . . . 1 . . C C24 1.1611(6) 0.3089(4) 0.6297(4) 0.0303(14) Uani d . . . 1 . . H H21 1.1379 0.3404 0.6868 0.036 Uiso calc U . R 1 . . C C25 1.2978(6) 0.3043(5) 0.6133(4) 0.0313(14) Uani d . . . 1 . . H H22 1.3742 0.3319 0.6585 0.038 Uiso calc U . R 1 . . C C26 1.3076(6) 0.2555(4) 0.5251(4) 0.0261(13) Uani d . . . 1 . . C C27 1.4321(6) 0.2323(4) 0.4822(4) 0.0285(14) Uani d . . . 1 . . C C28 0.4663(6) -0.0072(4) 0.4053(4) 0.0285(14) Uani d . . . 1 . . H H23 0.4189 0.0302 0.4484 0.034 Uiso calc U . R 1 . . C C29 0.4319(6) -0.1081(5) 0.3770(4) 0.0351(15) Uani d . . . 1 . . H H24 0.3644 -0.1374 0.4022 0.042 Uiso calc U . R 1 . . C C30 0.4987(6) -0.1646(5) 0.3112(4) 0.0331(15) Uani d . . . 1 . . H H25 0.4779 -0.2323 0.2918 0.04 Uiso calc U . R 1 . . C C31 0.5979(6) -0.1180(4) 0.2747(4) 0.0263(13) Uani d . . . 1 . . H H26 0.642 -0.1546 0.2286 0.032 Uiso calc U . R 1 . . C C32 0.6300(5) -0.0173(4) 0.3075(4) 0.0217(13) Uani d . . . 1 . . C C33 0.7433(6) 0.0401(4) 0.2737(4) 0.0245(13) Uani d . . . 1 . . H H28 0.8352 0.0596 0.3078 0.029 Uiso calc U . R 1 . . H H27 0.7472 -0.0023 0.2113 0.029 Uiso calc U . R 1 . . C C34 0.5911(5) 0.1040(4) 0.2129(4) 0.0235(13) Uani d . . . 1 . . H H30 0.569 0.1642 0.2249 0.028 Uiso calc U . R 1 . . H H29 0.5081 0.0598 0.2192 0.028 Uiso calc U . R 1 . . C C35 0.6174(5) 0.0549(4) 0.1157(3) 0.0240(13) Uani d . . . 1 . . H H31 0.6442 -0.0038 0.1036 0.029 Uiso calc U . R 1 . . H H32 0.6958 0.1004 0.1073 0.029 Uiso calc U . R 1 . . C C36 0.4867(5) 0.0251(4) 0.0486(3) 0.0232(12) Uani d . . . 1 . . H H33 0.4079 -0.0198 0.0574 0.028 Uiso calc U . R 1 . . H H34 0.4607 0.0839 0.0601 0.028 Uiso calc U . R 1 . . C C37 0.8345(5) 0.2093(4) 0.2886(4) 0.0254(13) Uani d . . . 1 . . H H36 0.8456 0.2001 0.2287 0.03 Uiso calc U . R 1 . . H H35 0.9186 0.2038 0.3128 0.03 Uiso calc U . R 1 . . C C38 0.8220(6) 0.3124(4) 0.3466(4) 0.0296(14) Uani d . . . 1 . . C C39 0.9045(7) 0.3922(5) 0.3390(5) 0.0419(17) Uani d . . . 1 . . H H37 0.9657 0.3832 0.2965 0.05 Uiso calc U . R 1 . . C C40 0.8956(8) 0.4864(6) 0.3953(6) 0.063(2) Uani d . . . 1 . . H H38 0.9496 0.5409 0.3902 0.076 Uiso calc U . R 1 . . C C41 0.8067(9) 0.4978(5) 0.4581(6) 0.063(2) Uani d . . . 1 . . H H39 0.7997 0.5603 0.497 0.076 Uiso calc U . R 1 . . C C42 0.7282(8) 0.4155(5) 0.4627(5) 0.055(2) Uani d . . . 1 . . H H40 0.6671 0.4234 0.5053 0.066 Uiso calc U . R 1 . . C C43 0.5255(9) 0.5836(7) 0.1286(6) 0.089(3) Uani d . . . 1 . . H H43 0.5941 0.6387 0.1768 0.133 Uiso calc U . R 1 . . H H44 0.5457 0.5829 0.0731 0.133 Uiso calc U . R 1 . . H H42 0.5296 0.5228 0.1262 0.133 Uiso calc U . R 1 . . O O10 0.1538(7) 0.3889(6) 0.2042(5) 0.112(3) Uani d . . G 1 . . H H10B 0.1925 0.3981 0.2533 0.167 Uiso d U . G 1 . . H H10A 0.2228 0.4046 0.1788 0.167 Uiso d U . G 1 . . 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 Co1 0.0155(4) 0.0370(5) 0.0280(5) 0.0085(3) 0.0008(3) 0.0149(4) Co2 0.0215(4) 0.0363(5) 0.0312(5) 0.0096(4) 0.0007(3) 0.0139(4) N1 0.016(2) 0.038(3) 0.024(3) 0.011(2) 0.005(2) 0.018(2) N2 0.013(2) 0.024(2) 0.026(3) 0.0056(19) 0.0009(19) 0.012(2) N3 0.020(2) 0.032(3) 0.026(3) 0.008(2) -0.004(2) 0.010(2) N4 0.018(2) 0.034(3) 0.030(3) 0.010(2) 0.000(2) 0.018(2) N5 0.016(2) 0.026(3) 0.029(3) 0.004(2) -0.001(2) 0.014(2) N6 0.035(3) 0.028(3) 0.046(3) 0.010(2) 0.004(3) 0.013(3) O1 0.0156(19) 0.048(3) 0.032(2) 0.0102(19) -0.0021(18) 0.017(2) O2 0.0142(19) 0.051(3) 0.033(3) 0.0121(19) 0.0026(18) 0.019(2) O3 0.018(2) 0.052(3) 0.036(2) 0.0116(19) -0.0030(18) 0.025(2) O4 0.018(2) 0.042(3) 0.028(2) 0.0113(18) -0.0017(17) 0.011(2) O5 0.023(2) 0.066(3) 0.032(3) 0.012(2) 0.006(2) 0.013(2) O6 0.026(2) 0.057(3) 0.033(2) 0.019(2) 0.0034(19) 0.019(2) O7 0.020(2) 0.044(3) 0.028(2) 0.0134(19) -0.0022(18) 0.011(2) O8 0.023(2) 0.052(3) 0.034(3) 0.013(2) -0.0011(19) 0.013(2) O12 0.058(4) 0.108(6) 0.086(5) 0.000(4) 0.004(4) 0.022(5) S1 0.0141(6) 0.0313(8) 0.0258(8) 0.0068(6) -0.0015(6) 0.0123(7) S2 0.0181(7) 0.0299(8) 0.0260(8) 0.0074(6) 0.0026(6) 0.0110(7) C1 0.014(3) 0.024(3) 0.039(4) 0.005(2) 0.001(3) 0.020(3) C2 0.014(3) 0.027(3) 0.033(3) 0.005(2) 0.000(2) 0.017(3) C3 0.015(3) 0.036(3) 0.029(3) 0.003(3) -0.002(2) 0.016(3) C4 0.019(3) 0.039(4) 0.030(3) 0.012(3) 0.009(3) 0.016(3) C5 0.011(3) 0.028(3) 0.039(4) 0.004(2) -0.003(2) 0.017(3) C6 0.015(3) 0.028(3) 0.035(4) 0.007(2) 0.002(3) 0.014(3) C7 0.022(3) 0.044(4) 0.030(4) 0.015(3) 0.003(3) 0.019(3) C8 0.037(4) 0.048(4) 0.038(4) 0.024(3) 0.016(3) 0.030(3) C9 0.031(3) 0.030(3) 0.040(4) 0.010(3) 0.012(3) 0.018(3) C10 0.019(3) 0.034(4) 0.034(4) 0.005(3) 0.002(3) 0.014(3) C11 0.017(3) 0.035(3) 0.021(3) 0.012(2) 0.009(2) 0.016(3) C12 0.016(3) 0.032(3) 0.021(3) 0.007(2) 0.000(2) 0.014(3) C13 0.016(3) 0.022(3) 0.029(3) 0.008(2) 0.003(2) 0.012(3) C14 0.016(3) 0.026(3) 0.026(3) 0.009(2) 0.000(2) 0.012(3) C15 0.016(3) 0.024(3) 0.025(3) 0.007(2) 0.002(2) 0.011(3) C16 0.017(3) 0.032(3) 0.026(3) 0.011(2) -0.001(2) 0.012(3) C17 0.015(3) 0.032(3) 0.030(3) 0.008(2) 0.009(2) 0.012(3) C18 0.030(3) 0.035(4) 0.032(4) 0.014(3) 0.001(3) 0.016(3) O9 0.071(4) 0.072(4) 0.065(4) -0.003(3) -0.015(3) 0.013(3) C19 0.047(4) 0.028(4) 0.046(4) 0.010(3) 0.001(3) 0.015(3) C20 0.038(4) 0.029(4) 0.038(4) 0.001(3) -0.004(3) 0.008(3) C21 0.023(3) 0.035(4) 0.031(4) 0.007(3) -0.004(3) 0.012(3) C22 0.023(3) 0.028(3) 0.035(4) 0.008(3) 0.006(3) 0.021(3) C23 0.021(3) 0.024(3) 0.024(3) 0.008(2) 0.005(2) 0.012(3) C24 0.025(3) 0.041(4) 0.026(3) 0.012(3) 0.005(3) 0.015(3) C25 0.023(3) 0.042(4) 0.025(3) 0.011(3) 0.001(3) 0.012(3) C26 0.019(3) 0.028(3) 0.032(4) 0.004(2) 0.000(2) 0.017(3) C27 0.018(3) 0.032(3) 0.035(4) 0.006(3) -0.002(3) 0.016(3) C28 0.023(3) 0.042(4) 0.026(3) 0.012(3) 0.002(3) 0.019(3) C29 0.026(3) 0.044(4) 0.036(4) 0.001(3) -0.004(3) 0.025(3) C30 0.028(3) 0.032(4) 0.037(4) 0.001(3) -0.005(3) 0.019(3) C31 0.020(3) 0.034(3) 0.023(3) 0.008(3) -0.002(2) 0.011(3) C32 0.008(2) 0.034(3) 0.028(3) 0.006(2) -0.004(2) 0.020(3) C33 0.019(3) 0.029(3) 0.023(3) 0.009(2) -0.001(2) 0.009(3) C34 0.019(3) 0.028(3) 0.027(3) 0.008(2) 0.004(2) 0.016(3) C35 0.018(3) 0.031(3) 0.024(3) 0.007(2) 0.001(2) 0.014(3) C36 0.016(3) 0.027(3) 0.024(3) 0.003(2) -0.004(2) 0.012(3) C37 0.014(3) 0.028(3) 0.026(3) 0.003(2) -0.002(2) 0.008(3) C38 0.023(3) 0.032(3) 0.034(4) 0.002(3) -0.002(3) 0.019(3) C39 0.042(4) 0.038(4) 0.046(4) 0.009(3) 0.011(3) 0.023(4) C40 0.052(5) 0.040(5) 0.090(7) -0.004(4) 0.006(5) 0.035(5) C41 0.071(6) 0.025(4) 0.081(6) 0.015(4) 0.021(5) 0.016(4) C42 0.065(5) 0.034(4) 0.064(5) 0.021(4) 0.026(4) 0.018(4) C43 0.068(6) 0.104(8) 0.071(6) 0.025(6) 0.017(5) 0.023(6) O10 0.091(5) 0.076(5) 0.102(6) 0.005(4) 0.042(4) -0.001(5) 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' Co Co 0.3494 0.9721 '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' S S 0.1246 0.1234 '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_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O2 Co1 N3 . . 91.27(18) ? O2 Co1 N1 . . 93.60(17) ? N3 Co1 N1 . . 156.51(19) ? O2 Co1 O1 . 1_455 107.1(2) ? N3 Co1 O1 . 1_455 97.97(18) ? N1 Co1 O1 . 1_455 102.52(17) ? O2 Co1 N2 . . 86.69(19) ? N3 Co1 N2 . . 79.90(18) ? N1 Co1 N2 . . 77.46(16) ? O1 Co1 N2 1_455 . 166.18(16) ? O2 Co1 O4 . 1_455 167.23(16) ? N3 Co1 O4 . 1_455 93.19(17) ? N1 Co1 O4 . 1_455 87.05(16) ? O1 Co1 O4 1_455 1_455 60.46(17) ? N2 Co1 O4 . 1_455 105.88(18) ? O2 Co1 C6 . 1_455 137.7(2) ? N3 Co1 C6 . 1_455 96.59(18) ? N1 Co1 C6 . 1_455 95.19(18) ? O1 Co1 C6 1_455 1_455 30.73(17) ? N2 Co1 C6 . 1_455 135.59(18) ? O4 Co1 C6 1_455 1_455 29.73(18) ? O7 Co2 N6 . . 91.3(2) ? O7 Co2 N4 . . 92.41(18) ? N6 Co2 N4 . . 156.6(2) ? O7 Co2 O6 . 1_455 107.18(19) ? N6 Co2 O6 . 1_455 98.7(2) ? N4 Co2 O6 . 1_455 102.20(19) ? O7 Co2 N5 . . 86.43(19) ? N6 Co2 N5 . . 79.6(2) ? N4 Co2 N5 . . 77.66(18) ? O6 Co2 N5 1_455 . 166.35(15) ? O7 Co2 O8 . 1_455 167.33(17) ? N6 Co2 O8 . 1_455 93.33(19) ? N4 Co2 O8 . 1_455 87.97(18) ? O6 Co2 O8 1_455 1_455 60.46(18) ? N5 Co2 O8 . 1_455 105.99(18) ? O7 Co2 C27 . 1_455 137.4(2) ? N6 Co2 C27 . 1_455 97.6(2) ? N4 Co2 C27 . 1_455 95.2(2) ? O6 Co2 C27 1_455 1_455 30.33(17) ? N5 Co2 C27 . 1_455 136.13(18) ? O8 Co2 C27 1_455 1_455 30.14(18) ? C7 N1 C11 . . 117.7(5) ? C7 N1 Co1 . . 128.0(4) ? C11 N1 Co1 . . 114.1(3) ? C12 N2 C13 . . 112.6(4) ? C12 N2 C16 . . 113.4(4) ? C13 N2 C16 . . 111.6(4) ? C12 N2 Co1 . . 102.7(3) ? C13 N2 Co1 . . 111.9(3) ? C16 N2 Co1 . . 103.9(3) ? C21 N3 C17 . . 117.7(5) ? C21 N3 Co1 . . 128.3(4) ? C17 N3 Co1 . . 113.8(4) ? C28 N4 C32 . . 118.7(5) ? C28 N4 Co2 . . 126.7(4) ? C32 N4 Co2 . . 114.4(4) ? C37 N5 C33 . . 114.0(4) ? C37 N5 C34 . . 112.2(4) ? C33 N5 C34 . . 111.5(4) ? C37 N5 Co2 . . 104.0(3) ? C33 N5 Co2 . . 103.5(3) ? C34 N5 Co2 . . 111.0(3) ? C38 N6 C42 . . 117.8(6) ? C38 N6 Co2 . . 113.5(4) ? C42 N6 Co2 . . 128.1(5) ? C6 O1 Co1 . 1_655 91.1(4) ? C1 O2 Co1 . . 130.3(3) ? C6 O4 Co1 . 1_655 87.3(3) ? C27 O6 Co2 . 1_655 91.5(4) ? C22 O7 Co2 . . 127.1(4) ? C27 O8 Co2 . 1_655 86.7(3) ? C5 S1 C2 . . 91.5(3) ? C23 S2 C26 . . 91.5(3) ? O3 C1 O2 . . 127.5(5) ? O3 C1 C2 . . 117.7(5) ? O2 C1 C2 . . 114.8(5) ? C3 C2 C1 . . 128.2(5) ? C3 C2 S1 . . 111.8(4) ? C1 C2 S1 . . 120.1(4) ? C2 C3 C4 . . 112.9(5) ? C5 C4 C3 . . 111.9(5) ? C4 C5 C6 . . 128.0(5) ? C4 C5 S1 . . 111.9(4) ? C6 C5 S1 . . 120.0(5) ? O4 C6 O1 . . 121.1(5) ? O4 C6 C5 . . 120.6(5) ? O1 C6 C5 . . 118.3(5) ? O4 C6 Co1 . 1_655 63.0(3) ? O1 C6 Co1 . 1_655 58.1(3) ? C5 C6 Co1 . 1_655 175.9(5) ? N1 C7 C8 . . 123.7(5) ? C7 C8 C9 . . 118.2(5) ? C10 C9 C8 . . 118.7(6) ? C9 C10 C11 . . 119.6(5) ? N1 C11 C10 . . 122.1(5) ? N1 C11 C12 . . 115.4(5) ? C10 C11 C12 . . 122.5(5) ? N2 C12 C11 . . 109.6(4) ? N2 C13 C14 . . 117.2(4) ? C15 C14 C13 . . 112.9(4) ? C14 C15 C15 . 2_576 112.5(5) ? N2 C16 C17 . . 111.0(4) ? N3 C17 C18 . . 121.0(5) ? N3 C17 C16 . . 117.7(5) ? C18 C17 C16 . . 121.3(5) ? C19 C18 C17 . . 119.3(6) ? C18 C19 C20 . . 119.6(6) ? C21 C20 C19 . . 118.3(6) ? N3 C21 C20 . . 124.1(6) ? O5 C22 O7 . . 127.5(5) ? O5 C22 C23 . . 117.5(5) ? O7 C22 C23 . . 115.0(5) ? C24 C23 C22 . . 128.8(5) ? C24 C23 S2 . . 110.7(4) ? C22 C23 S2 . . 120.5(4) ? C23 C24 C25 . . 113.4(5) ? C26 C25 C24 . . 113.2(5) ? C25 C26 C27 . . 128.9(5) ? C25 C26 S2 . . 111.2(4) ? C27 C26 S2 . . 119.9(4) ? O8 C27 O6 . . 121.3(6) ? O8 C27 C26 . . 120.1(5) ? O6 C27 C26 . . 118.6(6) ? O8 C27 Co2 . 1_655 63.1(3) ? O6 C27 Co2 . 1_655 58.2(3) ? C26 C27 Co2 . 1_655 176.5(4) ? N4 C28 C29 . . 121.9(6) ? C30 C29 C28 . . 119.5(6) ? C29 C30 C31 . . 118.4(6) ? C32 C31 C30 . . 119.2(6) ? N4 C32 C31 . . 122.3(5) ? N4 C32 C33 . . 115.5(5) ? C31 C32 C33 . . 122.2(5) ? N5 C33 C32 . . 110.4(4) ? N5 C34 C35 . . 116.5(4) ? C34 C35 C36 . . 112.6(5) ? C36 C36 C35 2_655 . 112.3(6) ? N5 C37 C38 . . 112.5(5) ? N6 C38 C39 . . 121.9(6) ? N6 C38 C37 . . 117.6(5) ? C39 C38 C37 . . 120.4(6) ? C38 C39 C40 . . 119.5(7) ? C41 C40 C39 . . 119.1(7) ? C40 C41 C42 . . 118.6(7) ? N6 C42 C41 . . 123.1(7) ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Co1 O2 . 2.044(5) ? Co1 N3 . 2.087(6) ? Co1 N1 . 2.108(6) ? Co1 O1 1_455 2.130(5) ? Co1 N2 . 2.211(6) ? Co1 O4 1_455 2.237(5) ? Co1 C6 1_455 2.508(7) ? Co2 O7 . 2.055(5) ? Co2 N6 . 2.096(6) ? Co2 N4 . 2.125(6) ? Co2 O6 1_455 2.125(5) ? Co2 N5 . 2.208(6) ? Co2 O8 1_455 2.235(5) ? Co2 C27 1_455 2.501(7) ? N1 C7 . 1.340(7) ? N1 C11 . 1.346(7) ? N2 C12 . 1.476(7) ? N2 C13 . 1.491(7) ? N2 C16 . 1.503(7) ? N3 C21 . 1.353(7) ? N3 C17 . 1.356(7) ? N4 C28 . 1.337(7) ? N4 C32 . 1.345(7) ? N5 C37 . 1.473(7) ? N5 C33 . 1.492(7) ? N5 C34 . 1.505(7) ? N6 C38 . 1.336(8) ? N6 C42 . 1.358(8) ? O1 C6 . 1.282(7) ? O1 Co1 1_655 2.130(5) ? O2 C1 . 1.278(7) ? O3 C1 . 1.239(7) ? O4 C6 . 1.245(7) ? O4 Co1 1_655 2.237(5) ? O5 C22 . 1.234(7) ? O6 C27 . 1.263(7) ? O6 Co2 1_655 2.125(5) ? O7 C22 . 1.263(7) ? O8 C27 . 1.258(7) ? O8 Co2 1_655 2.235(5) ? O12 C43 . 1.424(10) ? S1 C5 . 1.717(6) ? S1 C2 . 1.723(6) ? S2 C23 . 1.723(6) ? S2 C26 . 1.736(6) ? C1 C2 . 1.500(8) ? C2 C3 . 1.360(8) ? C3 C4 . 1.423(8) ? C4 C5 . 1.374(8) ? C5 C6 . 1.480(7) ? C6 Co1 1_655 2.508(7) ? C7 C8 . 1.382(9) ? C8 C9 . 1.387(8) ? C9 C10 . 1.383(8) ? C10 C11 . 1.385(8) ? C11 C12 . 1.535(7) ? C13 C14 . 1.537(7) ? C14 C15 . 1.529(7) ? C15 C15 2_576 1.530(10) ? C16 C17 . 1.513(8) ? C17 C18 . 1.401(8) ? C18 C19 . 1.381(8) ? C19 C20 . 1.381(9) ? C20 C21 . 1.359(9) ? C22 C23 . 1.505(8) ? C23 C24 . 1.374(8) ? C24 C25 . 1.398(8) ? C25 C26 . 1.356(8) ? C26 C27 . 1.481(8) ? C27 Co2 1_655 2.501(7) ? C28 C29 . 1.386(9) ? C29 C30 . 1.379(9) ? C30 C31 . 1.390(8) ? C31 C32 . 1.374(8) ? C32 C33 . 1.533(8) ? C34 C35 . 1.528(8) ? C35 C36 . 1.539(7) ? C36 C36 2_655 1.530(11) ? C37 C38 . 1.520(8) ? C38 C39 . 1.373(9) ? C39 C40 . 1.388(10) ? C40 C41 . 1.365(11) ? C41 C42 . 1.367(11) ?