#------------------------------------------------------------------------------ #$Date: 2026-06-04 17:59:58 +0100 (Thu, 04 Jun 2026) $ #$Revision: 306213 $ #$URL: svn://www.crystallography.net/cod/cif/7/72/10/7721087.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_7721087 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, 2(C6 H5 N O2)' _chemical_formula_sum 'C34 H26 Co N8 O4 S2' _chemical_formula_weight 733.68 _chemical_name_common sql-1-Co-NCS?2NB _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _atom_sites_solution_hydrogens geom _audit_creation_date 2024-09-22 _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 90 _cell_angle_beta 105.196(9) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 22.496(4) _cell_length_b 11.500(2) _cell_length_c 13.512(3) _cell_measurement_reflns_used 8171 _cell_measurement_temperature 273.15 _cell_measurement_theta_max 63.57 _cell_measurement_theta_min 4.07 _cell_volume 3373.4(11) _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 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 273.15 _diffrn_measured_fraction_theta_full 0.970 _diffrn_measured_fraction_theta_max 0.970 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0480 _diffrn_reflns_av_unetI/netI 0.0288 _diffrn_reflns_Laue_measured_fraction_full 0.970 _diffrn_reflns_Laue_measured_fraction_max 0.970 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 17870 _diffrn_reflns_point_group_measured_fraction_full 0.970 _diffrn_reflns_point_group_measured_fraction_max 0.970 _diffrn_reflns_theta_full 64.673 _diffrn_reflns_theta_max 64.673 _diffrn_reflns_theta_min 4.073 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 5.575 _exptl_absorpt_correction_T_max 0.512 _exptl_absorpt_correction_T_min 0.422 _exptl_absorpt_correction_type multi-scan _exptl_crystal_colour red _exptl_crystal_colour_primary red _exptl_crystal_density_diffrn 1.445 _exptl_crystal_description block _exptl_crystal_F_000 1508 _exptl_crystal_size_max 0.21 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.12 _refine_diff_density_max 0.524 _refine_diff_density_min -0.517 _refine_diff_density_rms 0.062 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.064 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 212 _refine_ls_number_reflns 2758 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.064 _refine_ls_R_factor_all 0.0511 _refine_ls_R_factor_gt 0.0451 _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^)+(0.0904P)^2^+2.8981P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1334 _refine_ls_wR_factor_ref 0.1380 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2523 _reflns_number_total 2758 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6dt00929h2.cif _cod_data_source_block sql-1-Co-NCS-2NB _cod_database_code 7721087 _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 0.554 _shelx_estimated_absorpt_t_min 0.387 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups 2.a Aromatic/amide H refined with riding coordinates: C009(H), C00A(HA), C00C(HB), C00D(HC), C00E(HD), C00G(HE), C00H(HF), C00I(HG), C00R(H00R), C00O(H00O), C00M(H00M), C00N(H00N), C00Q(H00Q) 2.b Fitted hexagon refined as free rotating group: C00R(C00O,C00K,C00M,C00N,C00Q) ; _shelx_res_file ; TITL p_a.res in C2/c p.res created by SHELXL-2018/3 at 22:18:43 on 22-Sep-2024 REM Old TITL p in C2/c REM SHELXT solution in C2/c REM R1 0.204, Rweak 0.020, Alpha 0.080, Orientation as input REM Formula found by SHELXT: C38 O10 Co CELL 1.54178 22.4958 11.4999 13.5124 90 105.196 90 ZERR 4 0.0042 0.0021 0.0026 0 0.009 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H Co N O S UNIT 136 104 4 32 16 8 L.S. 5 PLAN 1 SIZE 0.12 0.15 0.21 TEMP 0 CONF BOND $H list 4 MORE -1 fmap 2 acta REM REM REM WGHT 0.090400 2.898100 FVAR 0.40411 CO01 3 0.500000 0.219297 0.250000 10.50000 0.02369 0.01752 = 0.04189 0.00000 -0.00249 0.00000 S002 6 0.620319 0.169925 0.013262 11.00000 0.06367 0.09625 = 0.07966 0.00047 0.03080 0.00740 N003 4 0.596095 0.225164 0.344223 11.00000 0.02619 0.02742 = 0.04384 0.00203 -0.00196 -0.00058 N004 4 0.500000 1.025206 0.250000 10.50000 0.02974 0.02039 = 0.05581 0.00000 0.00176 0.00000 N005 4 0.500000 0.408486 0.250000 10.50000 0.03346 0.01958 = 0.04669 0.00000 -0.00201 0.00000 N006 4 0.532540 0.220164 0.119416 11.00000 0.04328 0.03034 = 0.05219 0.00094 0.00640 0.00114 C007 1 0.717836 0.244456 0.467359 11.00000 0.02600 0.02902 = 0.03921 0.00132 0.00071 0.00097 C008 1 0.500000 0.780400 0.250000 10.50000 0.03775 0.02140 = 0.05738 0.00000 0.00078 0.00000 C009 1 0.616806 0.161033 0.427749 11.00000 0.02886 0.04575 = 0.05502 0.01473 -0.00108 -0.00866 AFIX 43 H 2 0.589790 0.108700 0.445443 11.00000 -1.20000 AFIX 0 C00A 1 0.636503 0.297788 0.320958 11.00000 0.03250 0.04380 = 0.05376 0.01883 -0.00424 -0.00496 AFIX 43 HA 2 0.623622 0.342442 0.261817 11.00000 -1.20000 AFIX 0 C00B 1 0.569367 0.201949 0.074957 11.00000 0.04273 0.03304 = 0.04709 0.00440 0.00019 -0.00269 C00C 1 0.696077 0.310573 0.379212 11.00000 0.03020 0.04830 = 0.05737 0.02088 -0.00462 -0.01055 AFIX 43 HB 2 0.721995 0.363729 0.359592 11.00000 -1.20000 AFIX 0 C00D 1 0.676166 0.167482 0.489954 11.00000 0.03416 0.05132 = 0.04822 0.01991 -0.00324 -0.00787 AFIX 43 HC 2 0.688121 0.119766 0.547314 11.00000 -1.20000 AFIX 0 C00E 1 0.514411 0.469114 0.337437 11.00000 0.05359 0.02614 = 0.04898 -0.00057 -0.00122 -0.00247 AFIX 43 HD 2 0.524269 0.428463 0.399090 11.00000 -1.20000 AFIX 0 C00F 1 0.500000 0.651509 0.250000 10.50000 0.04072 0.02069 = 0.05773 0.00000 0.00235 0.00000 C00G 1 0.480189 0.963171 0.319070 11.00000 0.05510 0.02502 = 0.06581 -0.00368 0.01547 -0.00080 AFIX 43 HE 2 0.465899 1.003359 0.367971 11.00000 -1.20000 AFIX 0 C00H 1 0.479734 0.843437 0.321945 11.00000 0.06035 0.02698 = 0.06398 0.00009 0.01569 -0.00467 AFIX 43 HF 2 0.465818 0.805090 0.372193 11.00000 -1.20000 AFIX 0 C00I 1 0.515384 0.588785 0.340747 11.00000 0.05988 0.02384 = 0.05260 -0.00475 -0.00041 -0.00229 AFIX 43 HG 2 0.526291 0.627269 0.403448 11.00000 -1.20000 AFIX 0 N00J 4 0.354069 0.605011 0.350008 11.00000 0.08465 0.11086 = 0.14216 -0.02161 0.03762 -0.00112 O00L 5 0.395696 0.589794 0.423178 11.00000 0.08094 0.27894 = 0.14225 -0.05166 0.00662 -0.02352 O00P 5 0.355351 0.672062 0.282326 11.00000 0.13466 0.18322 = 0.31898 0.11471 0.06345 -0.02446 AFIX 66 C00R 1 0.242536 0.386165 0.396054 11.00000 0.10178 0.10855 = 0.16702 0.05921 0.05336 0.01627 AFIX 43 H00R 2 0.241258 0.325846 0.441295 11.00000 -1.20000 AFIX 65 C00O 1 0.296716 0.448442 0.405714 11.00000 0.08595 0.11466 = 0.09631 0.01943 0.02094 0.02993 AFIX 43 H00O 2 0.331689 0.429790 0.457417 11.00000 -1.20000 AFIX 65 C00K 1 0.298626 0.538595 0.338097 11.00000 0.06594 0.05927 = 0.08819 -0.01717 0.02922 0.00298 C00M 1 0.246356 0.566473 0.260820 11.00000 0.09247 0.07221 = 0.07746 0.00285 0.03286 0.01464 AFIX 43 H00M 2 0.247635 0.626792 0.215580 11.00000 -1.20000 AFIX 65 C00N 1 0.192176 0.504197 0.251159 11.00000 0.07695 0.09685 = 0.08252 -0.01584 0.02053 0.01057 AFIX 43 H00N 2 0.157204 0.522850 0.199456 11.00000 -1.20000 AFIX 65 C00Q 1 0.190265 0.414044 0.318776 11.00000 0.08769 0.09050 = 0.13232 0.00160 0.04033 0.00110 AFIX 43 H00Q 2 0.154014 0.372377 0.312312 11.00000 -1.20000 AFIX 0 HKLF 4 REM p_a.res in C2/c REM wR2 = 0.1380, GooF = S = 1.064, Restrained GooF = 1.064 for all data REM R1 = 0.0451 for 2523 Fo > 4sig(Fo) and 0.0511 for all 2758 data REM 212 parameters refined using 0 restraints END WGHT 0.0904 2.8983 REM Highest difference peak 0.524, deepest hole -0.517, 1-sigma level 0.062 Q1 1 0.6262 0.2426 0.0498 11.00000 0.05 0.52 ; _shelx_res_checksum 22405 _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+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' 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 0.500000 0.21930(4) 0.250000 0.0298(2) Uani 1 2 d S T P . . S002 S 0.62032(5) 0.16993(11) 0.01326(9) 0.0776(4) Uani 1 1 d . . . . . N003 N 0.59609(10) 0.22516(18) 0.34422(18) 0.0346(5) Uani 1 1 d . . . . . N004 N 0.500000 1.0252(3) 0.250000 0.0371(7) Uani 1 2 d S T P . . N005 N 0.500000 0.4085(3) 0.250000 0.0356(7) Uani 1 2 d S T P . . N006 N 0.53254(12) 0.22016(19) 0.1194(2) 0.0431(6) Uani 1 1 d . . . . . C007 C 0.71784(12) 0.2445(2) 0.4674(2) 0.0329(6) Uani 1 1 d . . . . . C008 C 0.500000 0.7804(3) 0.250000 0.0410(10) Uani 1 2 d S T P . . C009 C 0.61681(13) 0.1610(3) 0.4277(2) 0.0455(7) Uani 1 1 d . . . . . H H 0.589790 0.108700 0.445443 0.055 Uiso 1 1 calc R U . . . C00A C 0.63650(14) 0.2978(3) 0.3210(3) 0.0463(8) Uani 1 1 d . . . . . HA H 0.623622 0.342442 0.261817 0.056 Uiso 1 1 calc R U . . . C00B C 0.56937(15) 0.2019(2) 0.0750(2) 0.0431(7) Uani 1 1 d . . . . . C00C C 0.69608(14) 0.3106(3) 0.3792(3) 0.0483(8) Uani 1 1 d . . . . . HB H 0.721995 0.363729 0.359592 0.058 Uiso 1 1 calc R U . . . C00D C 0.67617(13) 0.1675(3) 0.4900(2) 0.0472(8) Uani 1 1 d . . . . . HC H 0.688121 0.119766 0.547314 0.057 Uiso 1 1 calc R U . . . C00E C 0.51441(14) 0.4691(2) 0.3374(2) 0.0457(7) Uani 1 1 d . . . . . HD H 0.524269 0.428463 0.399090 0.055 Uiso 1 1 calc R U . . . C00F C 0.500000 0.6515(3) 0.250000 0.0417(10) Uani 1 2 d S T P . . C00G C 0.48019(15) 0.9632(3) 0.3191(3) 0.0487(7) Uani 1 1 d . . . . . HE H 0.465899 1.003359 0.367971 0.058 Uiso 1 1 calc R U . . . C00H C 0.47973(16) 0.8434(3) 0.3219(3) 0.0506(8) Uani 1 1 d . . . . . HF H 0.465818 0.805090 0.372193 0.061 Uiso 1 1 calc R U . . . C00I C 0.51538(15) 0.5888(2) 0.3407(2) 0.0483(8) Uani 1 1 d . . . . . HG H 0.526291 0.627269 0.403448 0.058 Uiso 1 1 calc R U . . . N00J N 0.3541(2) 0.6050(5) 0.3500(5) 0.1111(15) Uani 1 1 d . . . . . O00L O 0.3957(2) 0.5898(7) 0.4232(4) 0.172(3) Uani 1 1 d . . . . . O00P O 0.3554(3) 0.6721(6) 0.2823(7) 0.212(4) Uani 1 1 d . . . . . C00R C 0.24254(17) 0.3862(3) 0.3961(3) 0.122(2) Uani 1 1 d G . . . . H00R H 0.241258 0.325846 0.441295 0.147 Uiso 1 1 calc R U . . . C00O C 0.29672(13) 0.4484(3) 0.4057(2) 0.0995(16) Uani 1 1 d G . . . . H00O H 0.331689 0.429790 0.457417 0.119 Uiso 1 1 calc R U . . . C00K C 0.29863(11) 0.5386(3) 0.3381(2) 0.0694(10) Uani 1 1 d G . . . . C00M C 0.24636(14) 0.5665(2) 0.2608(2) 0.0787(12) Uani 1 1 d G . . . . H00M H 0.247635 0.626792 0.215580 0.094 Uiso 1 1 calc R U . . . C00N C 0.19218(11) 0.5042(3) 0.2512(2) 0.0855(13) Uani 1 1 d G . . . . H00N H 0.157204 0.522850 0.199456 0.103 Uiso 1 1 calc R U . . . C00Q C 0.19026(13) 0.4140(3) 0.3188(3) 0.1013(16) Uani 1 1 d G . . . . H00Q H 0.154014 0.372377 0.312312 0.122 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 0.0237(3) 0.0175(3) 0.0419(4) 0.000 -0.0025(2) 0.000 S002 0.0637(6) 0.0962(8) 0.0797(7) 0.0005(6) 0.0308(5) 0.0074(6) N003 0.0262(12) 0.0274(12) 0.0438(13) 0.0020(9) -0.0020(10) -0.0006(8) N004 0.0297(16) 0.0204(15) 0.056(2) 0.000 0.0018(14) 0.000 N005 0.0335(17) 0.0196(15) 0.0467(18) 0.000 -0.0020(14) 0.000 N006 0.0433(15) 0.0303(14) 0.0522(15) 0.0009(10) 0.0064(12) 0.0011(10) C007 0.0260(14) 0.0290(13) 0.0392(14) 0.0013(11) 0.0007(11) 0.0010(10) C008 0.038(2) 0.021(2) 0.057(3) 0.000 0.0008(19) 0.000 C009 0.0289(14) 0.0457(17) 0.0550(18) 0.0147(14) -0.0011(12) -0.0087(12) C00A 0.0325(15) 0.0438(17) 0.0538(18) 0.0188(14) -0.0042(13) -0.0050(12) C00B 0.0427(17) 0.0330(15) 0.0471(17) 0.0044(12) 0.0002(14) -0.0027(12) C00C 0.0302(15) 0.0483(17) 0.0574(18) 0.0209(15) -0.0046(13) -0.0106(13) C00D 0.0342(15) 0.0513(18) 0.0482(17) 0.0199(14) -0.0032(13) -0.0079(13) C00E 0.0536(18) 0.0261(14) 0.0490(16) -0.0006(12) -0.0012(13) -0.0025(13) C00F 0.041(2) 0.0207(19) 0.058(3) 0.000 0.0023(18) 0.000 C00G 0.0551(19) 0.0250(14) 0.066(2) -0.0037(14) 0.0155(15) -0.0008(13) C00H 0.060(2) 0.0270(15) 0.064(2) 0.0001(13) 0.0157(16) -0.0047(13) C00I 0.060(2) 0.0238(14) 0.0526(18) -0.0047(13) -0.0004(15) -0.0023(13) N00J 0.085(3) 0.111(4) 0.142(5) -0.022(3) 0.038(3) -0.001(3) O00L 0.081(3) 0.279(8) 0.142(4) -0.052(5) 0.007(3) -0.024(4) O00P 0.135(5) 0.183(6) 0.319(10) 0.115(6) 0.063(5) -0.024(4) C00R 0.102(4) 0.109(4) 0.167(6) 0.059(4) 0.053(4) 0.016(4) C00O 0.086(3) 0.115(4) 0.096(4) 0.019(3) 0.021(3) 0.030(3) C00K 0.066(2) 0.059(2) 0.088(3) -0.017(2) 0.029(2) 0.0030(19) C00M 0.092(3) 0.072(3) 0.077(3) 0.003(2) 0.033(3) 0.015(2) C00N 0.077(3) 0.097(3) 0.083(3) -0.016(3) 0.021(2) 0.011(3) C00Q 0.088(4) 0.091(4) 0.132(5) 0.002(3) 0.040(3) 0.001(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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 -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.3331 0.5567 '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 N003 Co01 N003 176.49(11) . 2_655 ? N003 Co01 N004 91.75(5) 2_655 1_545 ? N003 Co01 N004 91.75(5) . 1_545 ? N005 Co01 N003 88.25(5) . 2_655 ? N005 Co01 N003 88.25(5) . . ? N005 Co01 N004 180.0 . 1_545 ? N006 Co01 N003 88.85(10) . . ? N006 Co01 N003 91.13(10) 2_655 . ? N006 Co01 N003 91.13(10) . 2_655 ? N006 Co01 N003 88.85(10) 2_655 2_655 ? N006 Co01 N004 90.27(6) . 1_545 ? N006 Co01 N004 90.27(6) 2_655 1_545 ? N006 Co01 N005 89.73(6) . . ? N006 Co01 N005 89.73(6) 2_655 . ? N006 Co01 N006 179.45(12) 2_655 . ? C009 N003 Co01 123.18(18) . . ? C009 N003 C00A 116.1(2) . . ? C00A N003 Co01 120.66(18) . . ? C00G N004 Co01 122.15(17) 2_655 1_565 ? C00G N004 Co01 122.16(17) . 1_565 ? C00G N004 C00G 115.7(3) . 2_655 ? C00E N005 Co01 121.44(16) 2_655 . ? C00E N005 Co01 121.44(16) . . ? C00E N005 C00E 117.1(3) 2_655 . ? C00B N006 Co01 153.4(2) . . ? C00C C007 C007 122.0(3) . 7_656 ? C00D C007 C007 122.3(3) . 7_656 ? C00D C007 C00C 115.7(3) . . ? C00H C008 C00F 121.63(18) . . ? C00H C008 C00F 121.63(18) 2_655 . ? C00H C008 C00H 116.7(4) 2_655 . ? N003 C009 H 118.1 . . ? N003 C009 C00D 123.8(3) . . ? C00D C009 H 118.1 . . ? N003 C00A HA 118.1 . . ? N003 C00A C00C 123.8(3) . . ? C00C C00A HA 118.1 . . ? N006 C00B S002 177.3(3) . . ? C007 C00C HB 119.8 . . ? C00A C00C C007 120.3(3) . . ? C00A C00C HB 119.8 . . ? C007 C00D C009 120.3(3) . . ? C007 C00D HC 119.9 . . ? C009 C00D HC 119.9 . . ? N005 C00E HD 118.4 . . ? N005 C00E C00I 123.2(3) . . ? C00I C00E HD 118.4 . . ? C00I C00F C008 121.36(18) 2_655 . ? C00I C00F C008 121.36(18) . . ? C00I C00F C00I 117.3(4) . 2_655 ? N004 C00G HE 118.0 . . ? N004 C00G C00H 123.9(3) . . ? C00H C00G HE 118.0 . . ? C008 C00H HF 120.1 . . ? C00G C00H C008 119.9(3) . . ? C00G C00H HF 120.1 . . ? C00E C00I C00F 119.6(3) . . ? C00E C00I HG 120.2 . . ? C00F C00I HG 120.2 . . ? O00L N00J O00P 124.0(7) . . ? O00L N00J C00K 119.3(6) . . ? O00P N00J C00K 116.7(6) . . ? C00O C00R H00R 120.0 . . ? C00O C00R C00Q 120.0 . . ? C00Q C00R H00R 120.0 . . ? C00R C00O H00O 120.0 . . ? C00K C00O C00R 120.0 . . ? C00K C00O H00O 120.0 . . ? C00O C00K N00J 119.9(4) . . ? C00O C00K C00M 120.0 . . ? C00M C00K N00J 120.0(4) . . ? C00K C00M H00M 120.0 . . ? C00N C00M C00K 120.0 . . ? C00N C00M H00M 120.0 . . ? C00M C00N H00N 120.0 . . ? C00M C00N C00Q 120.0 . . ? C00Q C00N H00N 120.0 . . ? C00R C00Q H00Q 120.0 . . ? C00N C00Q C00R 120.0 . . ? C00N C00Q H00Q 120.0 . . ? 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 N003 2.204(2) . ? Co01 N003 2.204(2) 2_655 ? Co01 N004 2.232(3) 1_545 ? Co01 N005 2.176(3) . ? Co01 N006 2.080(3) 2_655 ? Co01 N006 2.080(3) . ? S002 C00B 1.626(4) . ? N003 C009 1.326(4) . ? N003 C00A 1.331(4) . ? N004 C00G 1.340(4) . ? N004 C00G 1.340(4) 2_655 ? N005 C00E 1.337(3) 2_655 ? N005 C00E 1.337(3) . ? N006 C00B 1.163(4) . ? C007 C007 1.490(5) 7_656 ? C007 C00C 1.390(4) . ? C007 C00D 1.380(4) . ? C008 C00F 1.482(6) . ? C008 C00H 1.382(4) 2_655 ? C008 C00H 1.382(4) . ? C009 H 0.9300 . ? C009 C00D 1.381(4) . ? C00A HA 0.9300 . ? C00A C00C 1.373(4) . ? C00C HB 0.9300 . ? C00D HC 0.9300 . ? C00E HD 0.9300 . ? C00E C00I 1.377(4) . ? C00F C00I 1.386(4) . ? C00F C00I 1.386(4) 2_655 ? C00G HE 0.9300 . ? C00G C00H 1.378(4) . ? C00H HF 0.9300 . ? C00I HG 0.9300 . ? N00J O00L 1.183(7) . ? N00J O00P 1.202(8) . ? N00J C00K 1.435(6) . ? C00R H00R 0.9300 . ? C00R C00O 1.3900 . ? C00R C00Q 1.3900 . ? C00O H00O 0.9300 . ? C00O C00K 1.3900 . ? C00K C00M 1.3900 . ? C00M H00M 0.9300 . ? C00M C00N 1.3900 . ? C00N H00N 0.9300 . ? C00N C00Q 1.3900 . ? C00Q H00Q 0.9300 . ? 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 N003 C009 C00D -177.1(3) . . . . ? Co01 N003 C00A C00C 176.4(3) . . . . ? Co01 N004 C00G C00H -179.7(2) 1_565 . . . ? Co01 N005 C00E C00I 179.5(2) . . . . ? N003 C009 C00D C007 0.5(5) . . . . ? N003 C00A C00C C007 1.1(6) . . . . ? N004 C00G C00H C008 -0.7(5) . . . . ? N005 C00E C00I C00F 0.9(5) . . . . ? C007 C007 C00C C00A 179.9(4) 7_656 . . . ? C007 C007 C00D C009 179.4(3) 7_656 . . . ? C008 C00F C00I C00E 179.6(2) . . . . ? C009 N003 C00A C00C -1.6(5) . . . . ? C00A N003 C009 C00D 0.9(5) . . . . ? C00C C007 C00D C009 -1.1(5) . . . . ? C00D C007 C00C C00A 0.4(5) . . . . ? C00E N005 C00E C00I -0.5(2) 2_655 . . . ? C00F C008 C00H C00G -179.7(2) . . . . ? C00G N004 C00G C00H 0.3(2) 2_655 . . . ? C00H C008 C00F C00I 141.7(2) 2_655 . . . ? C00H C008 C00F C00I -38.3(2) . . . . ? C00H C008 C00F C00I 141.7(2) . . . 2_655 ? C00H C008 C00F C00I -38.3(2) 2_655 . . 2_655 ? C00H C008 C00H C00G 0.3(2) 2_655 . . . ? C00I C00F C00I C00E -0.4(2) 2_655 . . . ? N00J C00K C00M C00N -178.2(3) . . . . ? O00L N00J C00K C00O -7.3(7) . . . . ? O00L N00J C00K C00M 170.9(5) . . . . ? O00P N00J C00K C00O 171.2(6) . . . . ? O00P N00J C00K C00M -10.6(7) . . . . ? C00R C00O C00K N00J 178.2(3) . . . . ? C00R C00O C00K C00M 0.0 . . . . ? C00O C00R C00Q C00N 0.0 . . . . ? C00O C00K C00M C00N 0.0 . . . . ? C00K C00M C00N C00Q 0.0 . . . . ? C00M C00N C00Q C00R 0.0 . . . . ? C00Q C00R C00O C00K 0.0 . . . . ?