#------------------------------------------------------------------------------ #$Date: 2026-06-04 17:59:58 +0100 (Thu, 04 Jun 2026) $ #$Revision: 306213 $ #$URL: svn://www.crystallography.net/cod/cif/7/72/10/7721086.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_7721086 loop_ _publ_author_name 'Wang, Shi-Qiang' 'Darwish, Shaza' 'Xu, Shan' 'Wang, Rong' 'Zaworotko, Michael J.' _publ_section_title ; Aromatic guest-induced layer expansion and phase switching in a 2D square lattice coordination network. ; _journal_issue 20 _journal_name_full 'Dalton transactions (Cambridge, England : 2003)' _journal_page_first 8033 _journal_page_last 8039 _journal_paper_doi 10.1039/d6dt00929h _journal_volume 55 _journal_year 2026 _chemical_formula_moiety 'C22 H16 Co N6 S2, 3(C9 H12)' _chemical_formula_sum 'C49 H52 Co N6 S2' _chemical_formula_weight 848.01 _chemical_name_common sql-1-Co-NCS?3TMB _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 geom _audit_creation_date 2024-09-23 _audit_creation_method ; Olex2 1.5 (compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928) ; _audit_update_record ; 2026-04-06 deposited with the CCDC. 2026-05-04 downloaded from the CCDC. ; _cell_angle_alpha 77.040(2) _cell_angle_beta 86.422(2) _cell_angle_gamma 88.358(2) _cell_formula_units_Z 2 _cell_length_a 11.4865(5) _cell_length_b 11.5252(6) _cell_length_c 17.5412(9) _cell_measurement_reflns_used 3462 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 27.19 _cell_measurement_theta_min 2.66 _cell_volume 2258.36(19) _computing_cell_refinement 'SAINT V8.38A (?, 2016)' _computing_data_reduction 'SAINT V8.38A (?, 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 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'XT (Sheldrick, 2015)' _diffrn_ambient_temperature 100.00 _diffrn_detector_area_resol_mean 7.9 _diffrn_detector_type 'CCD area detector' _diffrn_measured_fraction_theta_full 0.991 _diffrn_measured_fraction_theta_max 0.992 _diffrn_measurement_device 'three-circle diffractometer' _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0735 _diffrn_reflns_av_unetI/netI 0.1468 _diffrn_reflns_Laue_measured_fraction_full 0.991 _diffrn_reflns_Laue_measured_fraction_max 0.992 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_number 22291 _diffrn_reflns_point_group_measured_fraction_full 0.991 _diffrn_reflns_point_group_measured_fraction_max 0.992 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.999 _diffrn_reflns_theta_min 2.520 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.513 _exptl_absorpt_correction_T_max 0.945 _exptl_absorpt_correction_T_min 0.926 _exptl_absorpt_correction_type none _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0235 before and 0.0170 after correction. The Ratio of minimum to maximum transmission is 0.8374. The \l/2 correction factor is Not present. ; _exptl_crystal_colour red _exptl_crystal_colour_primary red _exptl_crystal_density_diffrn 1.247 _exptl_crystal_description block _exptl_crystal_F_000 894 _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.13 _exptl_crystal_size_min 0.11 _refine_diff_density_max 2.079 _refine_diff_density_min -1.976 _refine_diff_density_rms 0.102 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.006 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 520 _refine_ls_number_reflns 9792 _refine_ls_number_restraints 60 _refine_ls_restrained_S_all 1.274 _refine_ls_R_factor_all 0.1535 _refine_ls_R_factor_gt 0.0720 _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^)+(0.0814P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1582 _refine_ls_wR_factor_ref 0.1818 _reflns_Friedel_coverage 0.000 _reflns_number_gt 5209 _reflns_number_total 9792 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6dt00929h2.cif _cod_data_source_block sql-1-Co-NCS-3TMB _cod_database_code 7721086 _shelx_shelxl_version_number 2018/3 _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 0.946 _shelx_estimated_absorpt_t_min 0.927 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups 2. Uiso/Uaniso restraints and constraints Uanis(S003) \\sim Ueq, Uanis(C01M) \\sim Ueq, Uanis(C01K) \\sim Ueq, Uanis(C01L) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2 Uanis(S003) \\sim Ueq, Uanis(C01L) \\sim Ueq, Uanis(C01K) \\sim Ueq, Uanis(C01M) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 Uanis(S003) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002 Uanis(C01F) \\sim Ueq, Uanis(C01H) \\sim Ueq, Uanis(C01C) \\sim Ueq, Uanis(C015) \\sim Ueq, Uanis(C01B) \\sim Ueq, Uanis(C01G) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 3.a Aromatic/amide H refined with riding coordinates: C00A(H00A), C00E(H00E), C00F(H00F), C00G(H00G), C00H(H00H), C00I(H00I), C00J(H00J), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00U(H00U), C00V(H00V), C00X(H00X), C00Y(H00Y), C011(H011), C012(H012), C014(H014), C018(H018), C01F(H01S), C01B(H01T), C01C(H01U) 3.b Fitted hexagon refined as free rotating group: C01H(C01F,C01G,C01B,C015,C01C) 3.c Idealised Me refined as rotating group: C017(H01A,H01B,H01C), C01A(H01J,H01K,H01L), C01D(H01M,H01N,H01O), C01E(H01D, H01E,H01F), C01I(H01P,H01Q,H01R), C01J(H01G,H01H,H01I), C01K(H01V,H01W,H01X), C01L(H01Y,H,HA), C01M(H01Z,HB,HC) ; _shelx_res_file ; TITL p_a.res in P-1 p.res created by SHELXL-2018/3 at 11:03:09 on 23-Sep-2024 REM Old TITL P in P-1 REM SHELXT solution in P-1 REM R1 0.224, Rweak 0.025, Alpha 0.065, Orientation as input REM Formula found by SHELXT: C50 N3 O4 S Co CELL 0.71073 11.4865 11.5252 17.5412 77.04 86.422 88.358 ZERR 2 0.0005 0.0006 0.0009 0.002 0.002 0.002 LATT 1 SFAC C H Co N S UNIT 98 104 2 12 4 ISOR S003 C01M C01K C01L ISOR 0.01 0.02 S003 C01L C01K C01M ISOR 0.001 0.002 S003 ISOR 0.01 0.02 C01F C01H C01C C015 C01B C01G L.S. 5 0 0 PLAN 1 SIZE 0.13 0.11 0.15 TEMP -173.15 CONF BOND $H list 4 MORE -1 fmap 2 53 acta OMIT 0 54 REM REM REM WGHT 0.081400 FVAR 0.39743 CO01 3 0.414522 0.784736 0.742890 11.00000 0.01074 0.01032 = 0.01649 -0.00334 0.00043 -0.00110 S002 5 0.337596 0.891482 0.472345 11.00000 0.04794 0.06843 = 0.01903 0.00302 -0.00807 -0.00921 PART 1 S003 5 0.361216 0.687017 1.024946 11.00000 0.08338 0.20002 = 0.01855 0.00367 -0.00803 -0.05907 PART 0 N004 4 0.605925 0.781064 0.741532 11.00000 0.01262 0.00882 = 0.01821 -0.00444 0.00014 -0.00254 N005 4 0.401032 0.740766 0.864005 11.00000 0.01402 0.01530 = 0.01596 -0.00404 0.00053 0.00006 N006 4 0.419513 0.820911 0.622088 11.00000 0.01562 0.01381 = 0.01890 -0.00382 0.00188 -0.00380 N007 4 0.410657 0.593887 0.744653 11.00000 0.01276 0.01245 = 0.01769 -0.00570 -0.00330 0.00010 N008 4 0.415761 -0.022434 0.742516 11.00000 0.01119 0.01082 = 0.01847 -0.00136 0.00078 -0.00073 N009 4 1.223221 0.790669 0.740366 11.00000 0.01358 0.01020 = 0.02576 -0.00452 0.00427 -0.00227 C00A 1 0.670726 0.801984 0.674254 11.00000 0.01732 0.01717 = 0.01662 -0.00347 -0.00449 0.00360 AFIX 43 H00A 2 0.632295 0.816137 0.626548 11.00000 -1.20000 AFIX 0 C00B 1 0.417251 0.220787 0.744247 11.00000 0.00901 0.00940 = 0.01979 -0.00320 -0.00021 -0.00024 C00C 1 0.849337 0.784589 0.738776 11.00000 0.01474 0.00906 = 0.02243 -0.00417 -0.00026 -0.00422 C00D 1 0.979134 0.785934 0.738960 11.00000 0.01405 0.01747 = 0.01941 -0.01204 0.00306 -0.00432 C00E 1 0.356374 0.432734 0.689114 11.00000 0.01762 0.01535 = 0.01840 -0.00451 -0.00180 -0.00176 AFIX 43 H00E 2 0.316730 0.407899 0.649711 11.00000 -1.20000 AFIX 0 C00F 1 1.165431 0.862768 0.684020 11.00000 0.01060 0.01631 = 0.02703 -0.00217 0.00333 -0.00154 AFIX 43 H00F 2 1.208796 0.916192 0.643871 11.00000 -1.20000 AFIX 0 C00G 1 0.465366 0.512329 0.799178 11.00000 0.02025 0.01565 = 0.02058 -0.00368 -0.00697 -0.00227 AFIX 43 H00G 2 0.503372 0.539732 0.838254 11.00000 -1.20000 AFIX 0 C00H 1 0.421024 0.062250 0.676224 11.00000 0.01684 0.01618 = 0.02015 -0.00601 0.00427 -0.00211 AFIX 43 H00H 2 0.425766 0.038065 0.627775 11.00000 -1.20000 AFIX 0 C00I 1 0.414611 0.133215 0.813332 11.00000 0.02727 0.01337 = 0.01527 -0.00682 -0.00448 0.00165 AFIX 43 H00I 2 0.413415 0.154639 0.862613 11.00000 -1.20000 AFIX 0 C00J 1 0.791411 0.804036 0.670697 11.00000 0.01313 0.01979 = 0.01690 -0.00029 0.00600 -0.00232 AFIX 43 H00J 2 0.834034 0.818827 0.621394 11.00000 -1.20000 AFIX 0 C00K 1 0.414098 0.349673 0.744682 11.00000 0.01280 0.01172 = 0.01587 -0.00099 -0.00120 0.00020 C00L 1 0.387216 0.849672 0.558808 11.00000 0.01901 0.01694 = 0.01944 -0.00217 0.00538 -0.00294 C00M 1 1.038558 0.710559 0.797311 11.00000 0.01819 0.02512 = 0.01983 -0.00213 0.00130 -0.00852 AFIX 43 H00M 2 0.997358 0.655584 0.837761 11.00000 -1.20000 AFIX 0 C00N 1 0.357068 0.550908 0.691586 11.00000 0.01201 0.01343 = 0.01947 -0.00133 -0.00423 0.00157 AFIX 43 H00N 2 0.316781 0.605802 0.653014 11.00000 -1.20000 AFIX 0 C00O 1 1.158259 0.716689 0.795672 11.00000 0.01443 0.02222 = 0.02221 -0.00502 -0.00197 -0.00321 AFIX 43 H00O 2 1.197483 0.665062 0.836444 11.00000 -1.20000 AFIX 0 C00P 1 0.413751 0.015313 0.809539 11.00000 0.02516 0.01364 = 0.01799 -0.00024 -0.00277 0.00084 AFIX 43 H00P 2 0.411598 -0.043005 0.857402 11.00000 -1.20000 AFIX 0 C00Q 1 1.045228 0.862897 0.681687 11.00000 0.01690 0.01581 = 0.02742 -0.00473 0.00220 0.00161 AFIX 43 H00Q 2 1.007933 0.915997 0.640630 11.00000 -1.20000 AFIX 0 C00R 1 0.419951 0.182630 0.674298 11.00000 0.02503 0.01254 = 0.01526 -0.00176 -0.00293 -0.00175 AFIX 43 H00R 2 0.421047 0.239020 0.625593 11.00000 -1.20000 AFIX 0 C00S 1 0.469305 0.393181 0.801490 11.00000 0.02145 0.01335 = 0.01702 0.00022 -0.00567 0.00158 AFIX 43 H00S 2 0.509121 0.340093 0.841259 11.00000 -1.20000 AFIX 0 C00T 1 0.811023 0.166742 0.751205 11.00000 0.01924 0.02482 = 0.02213 -0.00041 -0.00240 -0.00071 C00U 1 0.662957 0.760826 0.807934 11.00000 0.01848 0.02759 = 0.01483 -0.01113 0.00124 -0.00483 AFIX 43 H00U 2 0.618604 0.744901 0.856590 11.00000 -1.20000 AFIX 0 C00V 1 0.782320 0.762087 0.808750 11.00000 0.01372 0.03292 = 0.01873 -0.01137 -0.00465 -0.00333 AFIX 43 H00V 2 0.818846 0.747563 0.857183 11.00000 -1.20000 AFIX 0 C00W 1 0.385028 0.717851 0.931090 11.00000 0.01554 0.03375 = 0.02398 0.00201 -0.00764 -0.00283 C00X 1 0.907870 0.618985 0.416026 11.00000 0.02232 0.03238 = 0.01852 -0.00418 -0.00279 -0.00265 AFIX 43 H00X 2 0.971907 0.647546 0.380494 11.00000 -1.20000 AFIX 0 C00Y 1 0.774239 0.278863 0.760540 11.00000 0.02756 0.01409 = 0.03683 -0.00244 -0.00529 0.00172 AFIX 43 H00Y 2 0.695898 0.303411 0.750696 11.00000 -1.20000 AFIX 0 C00Z 1 0.885046 0.497392 0.435301 11.00000 0.03012 0.03045 = 0.02051 -0.00745 -0.01648 0.00776 C010 1 0.838707 0.699075 0.447821 11.00000 0.04379 0.02009 = 0.02287 -0.00118 -0.01244 0.00200 C011 1 0.925766 0.132038 0.766333 11.00000 0.02480 0.04108 = 0.02262 -0.00788 0.00027 0.01312 AFIX 43 H011 2 0.952678 0.055243 0.761321 11.00000 -1.20000 AFIX 0 C012 1 0.791680 0.457626 0.487499 11.00000 0.04616 0.02361 = 0.02394 0.00026 -0.01654 -0.01004 AFIX 43 H012 2 0.775516 0.374939 0.501597 11.00000 -1.20000 AFIX 0 C013 1 0.721262 0.536394 0.519604 11.00000 0.02685 0.05733 = 0.01767 -0.00461 -0.00477 -0.00378 C014 1 0.745738 0.656590 0.498353 11.00000 0.03875 0.04803 = 0.01928 -0.01337 -0.01127 0.01995 AFIX 43 H014 2 0.696896 0.711132 0.519296 11.00000 -1.20000 AFIX 0 C016 1 0.847848 0.356249 0.783726 11.00000 0.04659 0.02724 = 0.03278 -0.00603 0.00080 -0.01533 C017 1 0.728845 0.085120 0.726488 11.00000 0.03158 0.02736 = 0.05974 -0.01891 -0.00264 0.00132 AFIX 137 H01A 2 0.713582 0.016015 0.769708 11.00000 -1.50000 H01B 2 0.763892 0.058302 0.680908 11.00000 -1.50000 H01C 2 0.655358 0.127704 0.712697 11.00000 -1.50000 AFIX 0 C018 1 0.960426 0.319017 0.797299 11.00000 0.03302 0.07423 = 0.03800 -0.03013 0.00957 -0.02652 AFIX 43 H018 2 1.012034 0.370936 0.813163 11.00000 -1.20000 AFIX 0 C019 1 1.001569 0.208753 0.788751 11.00000 0.01330 0.08643 = 0.02897 -0.02290 -0.00139 0.00061 C01A 1 0.960027 0.413879 0.397706 11.00000 0.05459 0.05712 = 0.04323 -0.03068 -0.01988 0.02792 AFIX 137 H01J 2 0.940716 0.423531 0.342979 11.00000 -1.50000 H01K 2 0.945723 0.331581 0.425981 11.00000 -1.50000 H01L 2 1.042421 0.432197 0.399701 11.00000 -1.50000 AFIX 0 C01D 1 0.867137 0.829632 0.427684 11.00000 0.09444 0.02279 = 0.04982 -0.00717 -0.02227 0.00166 AFIX 137 H01M 2 0.944252 0.840691 0.445715 11.00000 -1.50000 H01N 2 0.808340 0.873472 0.453447 11.00000 -1.50000 H01O 2 0.867309 0.859637 0.370795 11.00000 -1.50000 AFIX 0 C01E 1 0.803839 0.476655 0.793567 11.00000 0.08232 0.03164 = 0.06698 -0.01997 0.00075 -0.01655 AFIX 137 H01D 2 0.734865 0.499580 0.763113 11.00000 -1.50000 H01E 2 0.864960 0.535601 0.774924 11.00000 -1.50000 H01F 2 0.783051 0.473146 0.849070 11.00000 -1.50000 AFIX 66 C01H 1 0.820198 0.677254 1.021702 11.00000 0.13572 0.02821 = 0.02770 -0.00894 0.01929 0.00630 C01F 1 0.934274 0.714149 1.001133 11.00000 0.09239 0.09648 = 0.02620 -0.02711 -0.02631 0.06669 AFIX 43 H01S 2 0.997037 0.658305 1.010818 11.00000 -1.20000 AFIX 65 C01G 1 0.956517 0.832753 0.966392 11.00000 0.03571 0.10435 = 0.06875 -0.06766 -0.01167 0.00780 C01B 1 0.864685 0.914462 0.952221 11.00000 0.06846 0.03494 = 0.05362 -0.02844 0.01989 -0.01271 AFIX 43 H01T 2 0.879888 0.995522 0.928477 11.00000 -1.20000 AFIX 65 C015 1 0.750608 0.877568 0.972790 11.00000 0.04189 0.05710 = 0.01314 -0.00924 -0.00689 0.02643 C01C 1 0.728363 0.758965 1.007531 11.00000 0.05889 0.08591 = 0.02470 -0.02609 0.01656 -0.03746 AFIX 43 H01U 2 0.650397 0.733749 1.021589 11.00000 -1.20000 AFIX 0 C01I 1 0.619718 0.492036 0.577311 11.00000 0.04050 0.13134 = 0.03177 -0.00228 0.00426 -0.03053 AFIX 137 H01P 2 0.609121 0.406942 0.580625 11.00000 -1.50000 H01Q 2 0.548529 0.536042 0.559517 11.00000 -1.50000 H01R 2 0.635904 0.504466 0.629072 11.00000 -1.50000 AFIX 0 C01J 1 1.127796 0.173709 0.800616 11.00000 0.01695 0.19127 = 0.07928 -0.06892 -0.00717 0.01662 AFIX 137 H01G 2 1.137926 0.088032 0.803943 11.00000 -1.50000 H01H 2 1.150826 0.192599 0.849264 11.00000 -1.50000 H01I 2 1.176648 0.217725 0.756350 11.00000 -1.50000 AFIX 0 C01K 1 0.802270 0.550254 1.061500 11.00000 0.37072 0.04459 = 0.11213 -0.00409 0.12434 -0.02971 AFIX 137 H01V 2 0.795758 0.542683 1.118371 11.00000 -1.50000 H01W 2 0.868722 0.502160 1.047784 11.00000 -1.50000 H01X 2 0.730522 0.522257 1.044562 11.00000 -1.50000 AFIX 0 C01L 1 0.653128 0.968682 0.957570 11.00000 0.14732 0.18477 = 0.03649 -0.02414 -0.01460 0.14509 AFIX 137 H01Y 2 0.658886 1.025321 0.991271 11.00000 -1.50000 H 2 0.577905 0.928554 0.969033 11.00000 -1.50000 HA 2 0.659214 1.011410 0.902511 11.00000 -1.50000 AFIX 0 C01M 1 1.079792 0.871179 0.943091 11.00000 0.05176 0.31088 = 0.22113 -0.22790 0.03225 -0.05657 AFIX 137 H01Z 2 1.095407 0.875757 0.886936 11.00000 -1.50000 HB 2 1.133585 0.813280 0.972880 11.00000 -1.50000 HC 2 1.090910 0.949601 0.954235 11.00000 -1.50000 AFIX 0 HKLF 4 REM p_a.res in P-1 REM wR2 = 0.1818, GooF = S = 1.006, Restrained GooF = 1.274 for all data REM R1 = 0.0720 for 5209 Fo > 4sig(Fo) and 0.1535 for all 9792 data REM 520 parameters refined using 60 restraints END WGHT 0.0814 0.0000 REM Highest difference peak 2.079, deepest hole -1.976, 1-sigma level 0.102 Q1 1 0.3869 0.6348 1.0195 11.00000 0.05 2.08 ; _shelx_res_checksum 29361 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -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 Co01 Co 0.41452(4) 0.78474(5) 0.74289(3) 0.01249(16) Uani 1 1 d . . . . . S002 S 0.33760(13) 0.89148(15) 0.47234(8) 0.0467(4) Uani 1 1 d . . . . . S003 S 0.36122(18) 0.6870(3) 1.02495(9) 0.1037(7) Uani 1 1 d . U . A 1 N004 N 0.6059(3) 0.7811(3) 0.74153(19) 0.0130(7) Uani 1 1 d . . . . . N005 N 0.4010(3) 0.7408(3) 0.8640(2) 0.0151(7) Uani 1 1 d . . . . . N006 N 0.4195(3) 0.8209(3) 0.6221(2) 0.0161(8) Uani 1 1 d . . . . . N007 N 0.4107(3) 0.5939(3) 0.74465(19) 0.0138(7) Uani 1 1 d . . . . . N008 N 0.4158(3) -0.0224(3) 0.7425(2) 0.0139(7) Uani 1 1 d . . . . . N009 N 1.2232(3) 0.7907(3) 0.7404(2) 0.0166(8) Uani 1 1 d . . . . . C00A C 0.6707(3) 0.8020(4) 0.6743(2) 0.0170(9) Uani 1 1 d . . . . . H00A H 0.632295 0.816137 0.626548 0.020 Uiso 1 1 calc R U . . . C00B C 0.4173(3) 0.2208(3) 0.7442(2) 0.0128(9) Uani 1 1 d . . . . . C00C C 0.8493(3) 0.7846(3) 0.7388(2) 0.0153(9) Uani 1 1 d . . . . . C00D C 0.9791(3) 0.7859(4) 0.7390(2) 0.0158(9) Uani 1 1 d . . . . . C00E C 0.3564(3) 0.4327(4) 0.6891(2) 0.0169(9) Uani 1 1 d . . . . . H00E H 0.316730 0.407899 0.649711 0.020 Uiso 1 1 calc R U . . . C00F C 1.1654(3) 0.8628(4) 0.6840(3) 0.0186(9) Uani 1 1 d . . . . . H00F H 1.208796 0.916192 0.643871 0.022 Uiso 1 1 calc R U . . . C00G C 0.4654(3) 0.5123(4) 0.7992(2) 0.0186(9) Uani 1 1 d . . . . . H00G H 0.503372 0.539732 0.838254 0.022 Uiso 1 1 calc R U . . . C00H C 0.4210(3) 0.0622(4) 0.6762(3) 0.0176(9) Uani 1 1 d . . . . . H00H H 0.425766 0.038065 0.627775 0.021 Uiso 1 1 calc R U . . . C00I C 0.4146(3) 0.1332(4) 0.8133(2) 0.0180(9) Uani 1 1 d . . . . . H00I H 0.413415 0.154639 0.862613 0.022 Uiso 1 1 calc R U . . . C00J C 0.7914(3) 0.8040(4) 0.6707(2) 0.0175(9) Uani 1 1 d . . . . . H00J H 0.834034 0.818827 0.621394 0.021 Uiso 1 1 calc R U . . . C00K C 0.4141(3) 0.3497(3) 0.7447(2) 0.0138(9) Uani 1 1 d . . . . . C00L C 0.3872(4) 0.8497(4) 0.5588(3) 0.0190(9) Uani 1 1 d . . . . . C00M C 1.0386(3) 0.7106(4) 0.7973(3) 0.0214(10) Uani 1 1 d . . . . . H00M H 0.997358 0.655584 0.837761 0.026 Uiso 1 1 calc R U . . . C00N C 0.3571(3) 0.5509(4) 0.6916(2) 0.0152(9) Uani 1 1 d . . . . . H00N H 0.316781 0.605802 0.653014 0.018 Uiso 1 1 calc R U . . . C00O C 1.1583(3) 0.7167(4) 0.7957(3) 0.0195(9) Uani 1 1 d . . . . . H00O H 1.197483 0.665062 0.836444 0.023 Uiso 1 1 calc R U . . . C00P C 0.4138(4) 0.0153(4) 0.8095(3) 0.0194(9) Uani 1 1 d . . . . . H00P H 0.411598 -0.043005 0.857402 0.023 Uiso 1 1 calc R U . . . C00Q C 1.0452(3) 0.8629(4) 0.6817(3) 0.0202(10) Uani 1 1 d . . . . . H00Q H 1.007933 0.915997 0.640630 0.024 Uiso 1 1 calc R U . . . C00R C 0.4200(3) 0.1826(4) 0.6743(2) 0.0177(9) Uani 1 1 d . . . . . H00R H 0.421047 0.239020 0.625593 0.021 Uiso 1 1 calc R U . . . C00S C 0.4693(3) 0.3932(4) 0.8015(2) 0.0177(9) Uani 1 1 d . . . . . H00S H 0.509121 0.340093 0.841259 0.021 Uiso 1 1 calc R U . . . C00T C 0.8110(4) 0.1667(4) 0.7512(3) 0.0228(10) Uani 1 1 d . . . . . C00U C 0.6630(3) 0.7608(4) 0.8079(2) 0.0193(9) Uani 1 1 d . . . . . H00U H 0.618604 0.744901 0.856590 0.023 Uiso 1 1 calc R U . . . C00V C 0.7823(3) 0.7621(4) 0.8088(3) 0.0207(10) Uani 1 1 d . . . . . H00V H 0.818846 0.747563 0.857183 0.025 Uiso 1 1 calc R U . . . C00W C 0.3850(4) 0.7179(4) 0.9311(3) 0.0254(11) Uani 1 1 d . . . . . C00X C 0.9079(4) 0.6190(4) 0.4160(3) 0.0245(10) Uani 1 1 d . . . . . H00X H 0.971907 0.647546 0.380494 0.029 Uiso 1 1 calc R U . . . C00Y C 0.7742(4) 0.2789(4) 0.7605(3) 0.0266(11) Uani 1 1 d . . . . . H00Y H 0.695898 0.303411 0.750696 0.032 Uiso 1 1 calc R U . . . C00Z C 0.8850(4) 0.4974(4) 0.4353(3) 0.0263(11) Uani 1 1 d . . . . . C010 C 0.8387(4) 0.6991(4) 0.4478(3) 0.0291(11) Uani 1 1 d . . . . . C011 C 0.9258(4) 0.1320(5) 0.7663(3) 0.0297(12) Uani 1 1 d . . . . . H011 H 0.952678 0.055243 0.761321 0.036 Uiso 1 1 calc R U . . . C012 C 0.7917(4) 0.4576(4) 0.4875(3) 0.0313(12) Uani 1 1 d . . . . . H012 H 0.775516 0.374939 0.501597 0.038 Uiso 1 1 calc R U . . . C013 C 0.7213(4) 0.5364(5) 0.5196(3) 0.0343(12) Uani 1 1 d . . . . . C014 C 0.7457(4) 0.6566(5) 0.4984(3) 0.0344(13) Uani 1 1 d . . . . . H014 H 0.696896 0.711132 0.519296 0.041 Uiso 1 1 calc R U . . . C016 C 0.8478(5) 0.3562(4) 0.7837(3) 0.0355(12) Uani 1 1 d . . . . . C017 C 0.7288(4) 0.0851(4) 0.7265(3) 0.0381(13) Uani 1 1 d . . . . . H01A H 0.713582 0.016015 0.769708 0.057 Uiso 1 1 calc R U . . . H01B H 0.763892 0.058302 0.680908 0.057 Uiso 1 1 calc R U . . . H01C H 0.655358 0.127704 0.712697 0.057 Uiso 1 1 calc R U . . . C018 C 0.9604(4) 0.3190(6) 0.7973(3) 0.0456(15) Uani 1 1 d . . . . . H018 H 1.012034 0.370936 0.813163 0.055 Uiso 1 1 calc R U . . . C019 C 1.0016(4) 0.2088(6) 0.7888(3) 0.0413(15) Uani 1 1 d . . . . . C01A C 0.9600(5) 0.4139(5) 0.3977(3) 0.0484(16) Uani 1 1 d . . . . . H01J H 0.940716 0.423531 0.342979 0.073 Uiso 1 1 calc R U . . . H01K H 0.945723 0.331581 0.425981 0.073 Uiso 1 1 calc R U . . . H01L H 1.042421 0.432197 0.399701 0.073 Uiso 1 1 calc R U . . . C01D C 0.8671(6) 0.8296(5) 0.4277(4) 0.0551(17) Uani 1 1 d . . . . . H01M H 0.944252 0.840691 0.445715 0.083 Uiso 1 1 calc R U . . . H01N H 0.808340 0.873472 0.453447 0.083 Uiso 1 1 calc R U . . . H01O H 0.867309 0.859637 0.370795 0.083 Uiso 1 1 calc R U . . . C01E C 0.8038(6) 0.4767(5) 0.7936(4) 0.0588(18) Uani 1 1 d . . . . . H01D H 0.734865 0.499580 0.763113 0.088 Uiso 1 1 calc R U . . . H01E H 0.864960 0.535601 0.774924 0.088 Uiso 1 1 calc R U . . . H01F H 0.783051 0.473146 0.849070 0.088 Uiso 1 1 calc R U . . . C01H C 0.8202(5) 0.6773(3) 1.0217(2) 0.065(2) Uani 1 1 d G U . . . C01F C 0.9343(4) 0.7141(4) 1.0011(2) 0.070(2) Uani 1 1 d G U . . . H01S H 0.997037 0.658305 1.010818 0.084 Uiso 1 1 calc R U . . . C01G C 0.9565(2) 0.8328(4) 0.9664(2) 0.0618(19) Uani 1 1 d G U . . . C01B C 0.8647(3) 0.9145(3) 0.9522(2) 0.0502(16) Uani 1 1 d G U . . . H01T H 0.879888 0.995522 0.928477 0.060 Uiso 1 1 calc R U . . . C015 C 0.7506(3) 0.8776(3) 0.9728(2) 0.0375(13) Uani 1 1 d G U . . . C01C C 0.7284(3) 0.7590(4) 1.0075(2) 0.0544(17) Uani 1 1 d G U . . . H01U H 0.650397 0.733749 1.021589 0.065 Uiso 1 1 calc R U . . . C01I C 0.6197(5) 0.4920(7) 0.5773(3) 0.070(2) Uani 1 1 d . . . . . H01P H 0.609121 0.406942 0.580625 0.105 Uiso 1 1 calc R U . . . H01Q H 0.548529 0.536042 0.559517 0.105 Uiso 1 1 calc R U . . . H01R H 0.635904 0.504466 0.629072 0.105 Uiso 1 1 calc R U . . . C01J C 1.1278(5) 0.1737(8) 0.8006(4) 0.090(3) Uani 1 1 d . . . . . H01G H 1.137926 0.088032 0.803943 0.135 Uiso 1 1 calc R U . . . H01H H 1.150826 0.192599 0.849264 0.135 Uiso 1 1 calc R U . . . H01I H 1.176648 0.217725 0.756350 0.135 Uiso 1 1 calc R U . . . C01K C 0.8023(12) 0.5503(7) 1.0615(6) 0.183(5) Uani 1 1 d . U . . . H01V H 0.795758 0.542683 1.118371 0.275 Uiso 1 1 calc R U . . . H01W H 0.868722 0.502160 1.047784 0.275 Uiso 1 1 calc R U . . . H01X H 0.730522 0.522257 1.044562 0.275 Uiso 1 1 calc R U . . . C01L C 0.6531(7) 0.9687(8) 0.9576(4) 0.125(4) Uani 1 1 d . U . . . H01Y H 0.658886 1.025321 0.991271 0.188 Uiso 1 1 calc R U . . . H H 0.577905 0.928554 0.969033 0.188 Uiso 1 1 calc R U . . . HA H 0.659214 1.011410 0.902511 0.188 Uiso 1 1 calc R U . . . C01M C 1.0798(6) 0.8712(11) 0.9431(6) 0.169(5) Uani 1 1 d . U . . . H01Z H 1.095407 0.875757 0.886936 0.253 Uiso 1 1 calc R U . . . HB H 1.133585 0.813280 0.972880 0.253 Uiso 1 1 calc R U . . . HC H 1.090910 0.949601 0.954235 0.253 Uiso 1 1 calc R U . . . 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 Co01 0.0107(3) 0.0103(3) 0.0165(3) -0.0033(2) 0.0004(2) -0.0011(2) S002 0.0479(9) 0.0684(11) 0.0190(7) 0.0030(7) -0.0081(6) -0.0092(7) S003 0.0834(12) 0.2000(18) 0.0186(8) 0.0037(10) -0.0080(7) -0.0591(12) N004 0.0126(17) 0.0088(17) 0.0182(18) -0.0044(15) 0.0001(14) -0.0025(13) N005 0.0140(17) 0.0153(19) 0.0160(19) -0.0040(16) 0.0005(14) 0.0001(14) N006 0.0156(18) 0.0138(18) 0.0189(19) -0.0038(16) 0.0019(15) -0.0038(14) N007 0.0128(17) 0.0124(18) 0.0177(18) -0.0057(15) -0.0033(14) 0.0001(13) N008 0.0112(16) 0.0108(17) 0.0185(19) -0.0014(15) 0.0008(14) -0.0007(13) N009 0.0136(17) 0.0102(17) 0.026(2) -0.0045(16) 0.0043(15) -0.0023(14) C00A 0.017(2) 0.017(2) 0.017(2) -0.0035(19) -0.0045(17) 0.0036(17) C00B 0.0090(19) 0.009(2) 0.020(2) -0.0032(18) -0.0002(16) -0.0002(15) C00C 0.015(2) 0.009(2) 0.022(2) -0.0042(18) -0.0003(17) -0.0042(16) C00D 0.014(2) 0.017(2) 0.019(2) -0.0120(19) 0.0031(17) -0.0043(17) C00E 0.018(2) 0.015(2) 0.018(2) -0.0045(19) -0.0018(17) -0.0018(17) C00F 0.011(2) 0.016(2) 0.027(2) -0.002(2) 0.0033(18) -0.0015(16) C00G 0.020(2) 0.016(2) 0.021(2) -0.0037(19) -0.0070(18) -0.0023(17) C00H 0.017(2) 0.016(2) 0.020(2) -0.0060(19) 0.0043(17) -0.0021(17) C00I 0.027(2) 0.013(2) 0.015(2) -0.0068(18) -0.0045(18) 0.0017(17) C00J 0.013(2) 0.020(2) 0.017(2) -0.0003(19) 0.0060(17) -0.0023(17) C00K 0.013(2) 0.012(2) 0.016(2) -0.0010(18) -0.0012(16) 0.0002(16) C00L 0.019(2) 0.017(2) 0.019(2) -0.0022(19) 0.0054(18) -0.0029(17) C00M 0.018(2) 0.025(2) 0.020(2) -0.002(2) 0.0013(18) -0.0085(18) C00N 0.012(2) 0.013(2) 0.019(2) -0.0013(18) -0.0042(17) 0.0016(16) C00O 0.014(2) 0.022(2) 0.022(2) -0.005(2) -0.0020(18) -0.0032(17) C00P 0.025(2) 0.014(2) 0.018(2) -0.0002(19) -0.0028(18) 0.0008(17) C00Q 0.017(2) 0.016(2) 0.027(3) -0.005(2) 0.0022(18) 0.0016(17) C00R 0.025(2) 0.013(2) 0.015(2) -0.0018(18) -0.0029(18) -0.0018(17) C00S 0.021(2) 0.013(2) 0.017(2) 0.0002(18) -0.0057(17) 0.0016(17) C00T 0.019(2) 0.025(3) 0.022(2) 0.000(2) -0.0024(18) -0.0007(18) C00U 0.018(2) 0.028(3) 0.015(2) -0.011(2) 0.0012(17) -0.0048(18) C00V 0.014(2) 0.033(3) 0.019(2) -0.011(2) -0.0047(17) -0.0033(18) C00W 0.016(2) 0.034(3) 0.024(3) 0.002(2) -0.0076(19) -0.0028(19) C00X 0.022(2) 0.032(3) 0.019(2) -0.004(2) -0.0028(19) -0.003(2) C00Y 0.028(2) 0.014(2) 0.037(3) -0.002(2) -0.005(2) 0.0017(19) C00Z 0.030(3) 0.030(3) 0.021(2) -0.007(2) -0.016(2) 0.008(2) C010 0.044(3) 0.020(3) 0.023(3) -0.001(2) -0.012(2) 0.002(2) C011 0.025(3) 0.041(3) 0.023(3) -0.008(2) 0.000(2) 0.013(2) C012 0.046(3) 0.024(3) 0.024(3) 0.000(2) -0.017(2) -0.010(2) C013 0.027(3) 0.057(4) 0.018(2) -0.005(3) -0.005(2) -0.004(2) C014 0.039(3) 0.048(3) 0.019(3) -0.013(2) -0.011(2) 0.020(2) C016 0.047(3) 0.027(3) 0.033(3) -0.006(2) 0.001(2) -0.015(2) C017 0.032(3) 0.027(3) 0.060(4) -0.019(3) -0.003(3) 0.001(2) C018 0.033(3) 0.074(4) 0.038(3) -0.030(3) 0.010(2) -0.027(3) C019 0.013(2) 0.086(5) 0.029(3) -0.023(3) -0.001(2) 0.001(3) C01A 0.055(4) 0.057(4) 0.043(3) -0.031(3) -0.020(3) 0.028(3) C01D 0.094(5) 0.023(3) 0.050(4) -0.007(3) -0.022(3) 0.002(3) C01E 0.082(5) 0.032(3) 0.067(5) -0.020(3) 0.001(4) -0.017(3) C01H 0.136(6) 0.028(3) 0.028(3) -0.009(3) 0.019(4) 0.006(4) C01F 0.092(5) 0.096(5) 0.026(3) -0.027(3) -0.026(3) 0.067(4) C01G 0.036(3) 0.104(5) 0.069(4) -0.068(4) -0.012(3) 0.008(3) C01B 0.068(4) 0.035(3) 0.054(4) -0.028(3) 0.020(3) -0.013(3) C015 0.042(3) 0.057(4) 0.013(2) -0.009(2) -0.007(2) 0.026(3) C01C 0.059(4) 0.086(5) 0.025(3) -0.026(3) 0.017(3) -0.037(3) C01I 0.040(3) 0.131(7) 0.032(3) -0.002(4) 0.004(3) -0.031(4) C01J 0.017(3) 0.191(9) 0.079(5) -0.069(6) -0.007(3) 0.017(4) C01K 0.371(14) 0.045(5) 0.112(8) -0.004(5) 0.124(9) -0.030(7) C01L 0.147(7) 0.185(9) 0.036(4) -0.024(5) -0.015(4) 0.145(7) C01M 0.052(5) 0.311(13) 0.221(10) -0.228(10) 0.032(6) -0.057(6) 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' 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 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N004 Co01 N008 89.24(11) . 1_565 ? N004 Co01 N009 178.25(13) . 1_455 ? N005 Co01 N004 91.61(12) . . ? N005 Co01 N007 88.23(13) . . ? N005 Co01 N008 91.13(13) . 1_565 ? N005 Co01 N009 90.12(13) . 1_455 ? N006 Co01 N004 91.11(13) . . ? N006 Co01 N005 176.30(13) . . ? N006 Co01 N007 89.18(13) . . ? N006 Co01 N008 91.42(13) . 1_565 ? N006 Co01 N009 87.17(13) . 1_455 ? N007 Co01 N004 91.52(12) . . ? N007 Co01 N008 179.02(12) . 1_565 ? N007 Co01 N009 88.79(12) . 1_455 ? N009 Co01 N008 90.47(12) 1_455 1_565 ? C00A N004 Co01 121.2(3) . . ? C00A N004 C00U 117.0(3) . . ? C00U N004 Co01 121.8(3) . . ? C00W N005 Co01 175.1(3) . . ? C00L N006 Co01 159.2(3) . . ? C00G N007 Co01 121.5(3) . . ? C00N N007 Co01 122.7(3) . . ? C00N N007 C00G 115.8(3) . . ? C00H N008 Co01 122.5(3) . 1_545 ? C00H N008 C00P 116.2(4) . . ? C00P N008 Co01 121.2(3) . 1_545 ? C00F N009 Co01 123.4(3) . 1_655 ? C00F N009 C00O 116.4(3) . . ? C00O N009 Co01 120.2(3) . 1_655 ? N004 C00A H00A 118.5 . . ? N004 C00A C00J 123.0(4) . . ? C00J C00A H00A 118.5 . . ? C00I C00B C00K 121.8(4) . . ? C00R C00B C00I 117.1(4) . . ? C00R C00B C00K 121.1(4) . . ? C00J C00C C00D 122.4(4) . . ? C00J C00C C00V 117.3(4) . . ? C00V C00C C00D 120.3(4) . . ? C00M C00D C00C 121.1(4) . . ? C00Q C00D C00C 121.7(4) . . ? C00Q C00D C00M 117.2(4) . . ? C00K C00E H00E 120.2 . . ? C00N C00E H00E 120.2 . . ? C00N C00E C00K 119.5(4) . . ? N009 C00F H00F 118.6 . . ? N009 C00F C00Q 122.8(4) . . ? C00Q C00F H00F 118.6 . . ? N007 C00G H00G 118.0 . . ? N007 C00G C00S 124.0(4) . . ? C00S C00G H00G 118.0 . . ? N008 C00H H00H 118.1 . . ? N008 C00H C00R 123.7(4) . . ? C00R C00H H00H 118.1 . . ? C00B C00I H00I 120.3 . . ? C00P C00I C00B 119.3(4) . . ? C00P C00I H00I 120.3 . . ? C00A C00J H00J 120.1 . . ? C00C C00J C00A 119.7(4) . . ? C00C C00J H00J 120.1 . . ? C00E C00K C00B 121.8(4) . . ? C00E C00K C00S 116.8(4) . . ? C00S C00K C00B 121.4(3) . . ? N006 C00L S002 177.7(4) . . ? C00D C00M H00M 120.5 . . ? C00O C00M C00D 118.9(4) . . ? C00O C00M H00M 120.5 . . ? N007 C00N C00E 124.4(4) . . ? N007 C00N H00N 117.8 . . ? C00E C00N H00N 117.8 . . ? N009 C00O C00M 124.4(4) . . ? N009 C00O H00O 117.8 . . ? C00M C00O H00O 117.8 . . ? N008 C00P C00I 124.1(4) . . ? N008 C00P H00P 118.0 . . ? C00I C00P H00P 118.0 . . ? C00D C00Q H00Q 119.9 . . ? C00F C00Q C00D 120.2(4) . . ? C00F C00Q H00Q 119.9 . . ? C00B C00R H00R 120.3 . . ? C00H C00R C00B 119.5(4) . . ? C00H C00R H00R 120.3 . . ? C00G C00S C00K 119.5(4) . . ? C00G C00S H00S 120.3 . . ? C00K C00S H00S 120.3 . . ? C00Y C00T C011 118.0(4) . . ? C00Y C00T C017 120.9(4) . . ? C011 C00T C017 121.1(4) . . ? N004 C00U H00U 118.5 . . ? N004 C00U C00V 123.1(4) . . ? C00V C00U H00U 118.5 . . ? C00C C00V H00V 120.1 . . ? C00U C00V C00C 119.8(4) . . ? C00U C00V H00V 120.1 . . ? N005 C00W S003 179.2(5) . . ? C00Z C00X H00X 119.4 . . ? C010 C00X H00X 119.4 . . ? C010 C00X C00Z 121.2(4) . . ? C00T C00Y H00Y 118.8 . . ? C016 C00Y C00T 122.3(4) . . ? C016 C00Y H00Y 118.8 . . ? C00X C00Z C01A 119.5(5) . . ? C012 C00Z C00X 118.4(4) . . ? C012 C00Z C01A 122.0(5) . . ? C00X C010 C01D 120.1(5) . . ? C014 C010 C00X 118.7(4) . . ? C014 C010 C01D 121.2(5) . . ? C00T C011 H011 119.7 . . ? C00T C011 C019 120.6(5) . . ? C019 C011 H011 119.7 . . ? C00Z C012 H012 119.4 . . ? C00Z C012 C013 121.2(5) . . ? C013 C012 H012 119.4 . . ? C012 C013 C01I 120.9(5) . . ? C014 C013 C012 118.7(4) . . ? C014 C013 C01I 120.4(5) . . ? C010 C014 C013 121.7(5) . . ? C010 C014 H014 119.1 . . ? C013 C014 H014 119.1 . . ? C00Y C016 C01E 120.4(5) . . ? C018 C016 C00Y 117.7(5) . . ? C018 C016 C01E 121.8(5) . . ? C00T C017 H01A 109.5 . . ? C00T C017 H01B 109.5 . . ? C00T C017 H01C 109.5 . . ? H01A C017 H01B 109.5 . . ? H01A C017 H01C 109.5 . . ? H01B C017 H01C 109.5 . . ? C016 C018 H018 118.8 . . ? C016 C018 C019 122.3(5) . . ? C019 C018 H018 118.8 . . ? C011 C019 C01J 120.5(6) . . ? C018 C019 C011 118.9(4) . . ? C018 C019 C01J 120.5(6) . . ? C00Z C01A H01J 109.5 . . ? C00Z C01A H01K 109.5 . . ? C00Z C01A H01L 109.5 . . ? H01J C01A H01K 109.5 . . ? H01J C01A H01L 109.5 . . ? H01K C01A H01L 109.5 . . ? C010 C01D H01M 109.5 . . ? C010 C01D H01N 109.5 . . ? C010 C01D H01O 109.5 . . ? H01M C01D H01N 109.5 . . ? H01M C01D H01O 109.5 . . ? H01N C01D H01O 109.5 . . ? C016 C01E H01D 109.5 . . ? C016 C01E H01E 109.5 . . ? C016 C01E H01F 109.5 . . ? H01D C01E H01E 109.5 . . ? H01D C01E H01F 109.5 . . ? H01E C01E H01F 109.5 . . ? C01F C01H C01C 120.0 . . ? C01F C01H C01K 117.5(6) . . ? C01C C01H C01K 122.5(6) . . ? C01H C01F H01S 120.0 . . ? C01H C01F C01G 120.0 . . ? C01G C01F H01S 120.0 . . ? C01F C01G C01M 119.6(6) . . ? C01B C01G C01F 120.0 . . ? C01B C01G C01M 120.4(6) . . ? C01G C01B H01T 120.0 . . ? C01G C01B C015 120.0 . . ? C015 C01B H01T 120.0 . . ? C01B C015 C01L 118.7(5) . . ? C01C C015 C01B 120.0 . . ? C01C C015 C01L 121.3(5) . . ? C01H C01C H01U 120.0 . . ? C015 C01C C01H 120.0 . . ? C015 C01C H01U 120.0 . . ? C013 C01I H01P 109.5 . . ? C013 C01I H01Q 109.5 . . ? C013 C01I H01R 109.5 . . ? H01P C01I H01Q 109.5 . . ? H01P C01I H01R 109.5 . . ? H01Q C01I H01R 109.5 . . ? C019 C01J H01G 109.5 . . ? C019 C01J H01H 109.5 . . ? C019 C01J H01I 109.5 . . ? H01G C01J H01H 109.5 . . ? H01G C01J H01I 109.5 . . ? H01H C01J H01I 109.5 . . ? C01H C01K H01V 109.5 . . ? C01H C01K H01W 109.5 . . ? C01H C01K H01X 109.5 . . ? H01V C01K H01W 109.5 . . ? H01V C01K H01X 109.5 . . ? H01W C01K H01X 109.5 . . ? C015 C01L H01Y 109.5 . . ? C015 C01L H 109.5 . . ? C015 C01L HA 109.5 . . ? H01Y C01L H 109.5 . . ? H01Y C01L HA 109.5 . . ? H C01L HA 109.5 . . ? C01G C01M H01Z 109.5 . . ? C01G C01M HB 109.5 . . ? C01G C01M HC 109.5 . . ? H01Z C01M HB 109.5 . . ? H01Z C01M HC 109.5 . . ? HB C01M HC 109.5 . . ? 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 Co01 N004 2.196(3) . ? Co01 N005 2.068(3) . ? Co01 N006 2.063(4) . ? Co01 N007 2.195(3) . ? Co01 N008 2.221(3) 1_565 ? Co01 N009 2.199(3) 1_455 ? S002 C00L 1.619(5) . ? S003 C00W 1.612(5) . ? N004 C00A 1.333(5) . ? N004 C00U 1.343(5) . ? N005 C00W 1.151(5) . ? N006 C00L 1.166(5) . ? N007 C00G 1.353(5) . ? N007 C00N 1.337(5) . ? N008 C00H 1.339(5) . ? N008 C00P 1.341(5) . ? N009 C00F 1.338(5) . ? N009 C00O 1.342(5) . ? C00A H00A 0.9500 . ? C00A C00J 1.384(5) . ? C00B C00I 1.392(5) . ? C00B C00K 1.487(5) . ? C00B C00R 1.392(6) . ? C00C C00D 1.492(5) . ? C00C C00J 1.375(6) . ? C00C C00V 1.385(5) . ? C00D C00M 1.387(6) . ? C00D C00Q 1.384(6) . ? C00E H00E 0.9500 . ? C00E C00K 1.390(5) . ? C00E C00N 1.373(5) . ? C00F H00F 0.9500 . ? C00F C00Q 1.384(5) . ? C00G H00G 0.9500 . ? C00G C00S 1.364(5) . ? C00H H00H 0.9500 . ? C00H C00R 1.380(5) . ? C00I H00I 0.9500 . ? C00I C00P 1.376(5) . ? C00J H00J 0.9500 . ? C00K C00S 1.403(6) . ? C00M H00M 0.9500 . ? C00M C00O 1.377(5) . ? C00N H00N 0.9500 . ? C00O H00O 0.9500 . ? C00P H00P 0.9500 . ? C00Q H00Q 0.9500 . ? C00R H00R 0.9500 . ? C00S H00S 0.9500 . ? C00T C00Y 1.389(6) . ? C00T C011 1.390(6) . ? C00T C017 1.500(6) . ? C00U H00U 0.9500 . ? C00U C00V 1.373(5) . ? C00V H00V 0.9500 . ? C00X H00X 0.9500 . ? C00X C00Z 1.394(6) . ? C00X C010 1.388(6) . ? C00Y H00Y 0.9500 . ? C00Y C016 1.387(6) . ? C00Z C012 1.384(7) . ? C00Z C01A 1.506(6) . ? C010 C014 1.372(7) . ? C010 C01D 1.507(6) . ? C011 H011 0.9500 . ? C011 C019 1.392(7) . ? C012 H012 0.9500 . ? C012 C013 1.388(7) . ? C013 C014 1.384(7) . ? C013 C01I 1.517(7) . ? C014 H014 0.9500 . ? C016 C018 1.369(7) . ? C016 C01E 1.506(7) . ? C017 H01A 0.9800 . ? C017 H01B 0.9800 . ? C017 H01C 0.9800 . ? C018 H018 0.9500 . ? C018 C019 1.379(8) . ? C019 C01J 1.508(7) . ? C01A H01J 0.9800 . ? C01A H01K 0.9800 . ? C01A H01L 0.9800 . ? C01D H01M 0.9800 . ? C01D H01N 0.9800 . ? C01D H01O 0.9800 . ? C01E H01D 0.9800 . ? C01E H01E 0.9800 . ? C01E H01F 0.9800 . ? C01H C01F 1.3900 . ? C01H C01C 1.3900 . ? C01H C01K 1.488(8) . ? C01F H01S 0.9500 . ? C01F C01G 1.3900 . ? C01G C01B 1.3900 . ? C01G C01M 1.500(8) . ? C01B H01T 0.9500 . ? C01B C015 1.3900 . ? C015 C01C 1.3900 . ? C015 C01L 1.507(6) . ? C01C H01U 0.9500 . ? C01I H01P 0.9800 . ? C01I H01Q 0.9800 . ? C01I H01R 0.9800 . ? C01J H01G 0.9800 . ? C01J H01H 0.9800 . ? C01J H01I 0.9800 . ? C01K H01V 0.9800 . ? C01K H01W 0.9800 . ? C01K H01X 0.9800 . ? C01L H01Y 0.9800 . ? C01L H 0.9800 . ? C01L HA 0.9800 . ? C01M H01Z 0.9800 . ? C01M HB 0.9800 . ? C01M HC 0.9800 . ? 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 Co01 N004 C00A C00J 178.0(3) . . . . ? Co01 N004 C00U C00V -177.7(3) . . . . ? Co01 N007 C00G C00S -177.6(3) . . . . ? Co01 N007 C00N C00E 177.5(3) . . . . ? Co01 N008 C00H C00R 178.9(3) 1_545 . . . ? Co01 N008 C00P C00I 179.9(3) 1_545 . . . ? Co01 N009 C00F C00Q 177.8(3) 1_655 . . . ? Co01 N009 C00O C00M -177.4(3) 1_655 . . . ? N004 C00A C00J C00C -0.4(6) . . . . ? N004 C00U C00V C00C -0.2(7) . . . . ? N007 C00G C00S C00K 0.0(6) . . . . ? N008 C00H C00R C00B 2.3(6) . . . . ? N009 C00F C00Q C00D -0.3(7) . . . . ? C00A N004 C00U C00V 0.6(6) . . . . ? C00B C00I C00P N008 0.3(6) . . . . ? C00B C00K C00S C00G 179.3(4) . . . . ? C00C C00D C00M C00O -178.8(4) . . . . ? C00C C00D C00Q C00F 179.3(4) . . . . ? C00D C00C C00J C00A -179.8(4) . . . . ? C00D C00C C00V C00U -179.9(4) . . . . ? C00D C00M C00O N009 -0.7(7) . . . . ? C00E C00K C00S C00G -0.8(6) . . . . ? C00F N009 C00O C00M 0.4(6) . . . . ? C00G N007 C00N C00E -1.0(6) . . . . ? C00H N008 C00P C00I 1.2(6) . . . . ? C00I C00B C00K C00E -144.6(4) . . . . ? C00I C00B C00K C00S 35.3(5) . . . . ? C00I C00B C00R C00H -0.6(6) . . . . ? C00J C00C C00D C00M -145.2(4) . . . . ? C00J C00C C00D C00Q 35.5(6) . . . . ? C00J C00C C00V C00U -0.5(6) . . . . ? C00K C00B C00I C00P 177.8(3) . . . . ? C00K C00B C00R C00H -179.0(3) . . . . ? C00K C00E C00N N007 0.2(6) . . . . ? C00M C00D C00Q C00F 0.0(6) . . . . ? C00N N007 C00G C00S 0.9(6) . . . . ? C00N C00E C00K C00B -179.3(3) . . . . ? C00N C00E C00K C00S 0.8(6) . . . . ? C00O N009 C00F C00Q 0.1(6) . . . . ? C00P N008 C00H C00R -2.5(6) . . . . ? C00Q C00D C00M C00O 0.5(6) . . . . ? C00R C00B C00I C00P -0.6(6) . . . . ? C00R C00B C00K C00E 33.7(5) . . . . ? C00R C00B C00K C00S -146.4(4) . . . . ? C00T C00Y C016 C018 0.2(7) . . . . ? C00T C00Y C016 C01E -179.6(5) . . . . ? C00T C011 C019 C018 1.3(7) . . . . ? C00T C011 C019 C01J -176.5(5) . . . . ? C00U N004 C00A C00J -0.3(6) . . . . ? C00V C00C C00D C00M 34.1(6) . . . . ? C00V C00C C00D C00Q -145.2(4) . . . . ? C00V C00C C00J C00A 0.8(6) . . . . ? C00X C00Z C012 C013 0.6(7) . . . . ? C00X C010 C014 C013 1.6(7) . . . . ? C00Y C00T C011 C019 -1.2(7) . . . . ? C00Y C016 C018 C019 -0.1(8) . . . . ? C00Z C00X C010 C014 -0.7(7) . . . . ? C00Z C00X C010 C01D 178.4(4) . . . . ? C00Z C012 C013 C014 0.2(7) . . . . ? C00Z C012 C013 C01I -179.5(5) . . . . ? C010 C00X C00Z C012 -0.3(7) . . . . ? C010 C00X C00Z C01A 178.2(4) . . . . ? C011 C00T C00Y C016 0.4(7) . . . . ? C012 C013 C014 C010 -1.3(7) . . . . ? C016 C018 C019 C011 -0.7(8) . . . . ? C016 C018 C019 C01J 177.1(5) . . . . ? C017 C00T C00Y C016 179.7(5) . . . . ? C017 C00T C011 C019 179.6(5) . . . . ? C01A C00Z C012 C013 -177.9(4) . . . . ? C01D C010 C014 C013 -177.6(4) . . . . ? C01E C016 C018 C019 179.8(5) . . . . ? C01H C01F C01G C01B 0.0 . . . . ? C01H C01F C01G C01M -178.9(5) . . . . ? C01F C01H C01C C015 0.0 . . . . ? C01F C01G C01B C015 0.0 . . . . ? C01G C01B C015 C01C 0.0 . . . . ? C01G C01B C015 C01L 179.2(4) . . . . ? C01B C015 C01C C01H 0.0 . . . . ? C01C C01H C01F C01G 0.0 . . . . ? C01I C013 C014 C010 178.3(5) . . . . ? C01K C01H C01F C01G -177.7(6) . . . . ? C01K C01H C01C C015 177.5(6) . . . . ? C01L C015 C01C C01H -179.2(4) . . . . ? C01M C01G C01B C015 178.9(5) . . . . ?