#------------------------------------------------------------------------------
#$Date: 2024-05-05 22:41:45 +0200 (Sun 05 de May de 2024) $
#$Revision: 291707 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/15/1571556.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_1571556
loop_
_publ_author_name
'Lee, Chia-Yi'
'Ye, Yu-Hui'
'Wang, Song-Wei'
'Chen, Jhy-Der'
_publ_section_title
;
 Diverse Co(II) Coordination Polymers with the Same Mixed Ligands:
 Evaluation of Chemical Stability and Structural Transformation.
;
_journal_issue                   8
_journal_name_full               'Molecules (Basel, Switzerland)'
_journal_page_first              1748
_journal_paper_doi               10.3390/molecules29081748
_journal_volume                  29
_journal_year                    2024
_chemical_formula_sum            'C29 H32 Co N4 O12 S'
_chemical_formula_weight         719.57
_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
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                110.490(3)
_cell_angle_beta                 99.692(3)
_cell_angle_gamma                108.754(3)
_cell_formula_units_Z            2
_cell_length_a                   12.0281(8)
_cell_length_b                   12.3628(9)
_cell_length_c                   12.5821(9)
_cell_measurement_reflns_used    9979
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.39
_cell_measurement_theta_min      2.89
_cell_volume                     1574.1(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            27550
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.390
_diffrn_reflns_theta_min         1.822
_exptl_absorpt_coefficient_mu    0.682
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6597
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_description       block
_exptl_crystal_F_000             746
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.664
_refine_diff_density_min         -1.003
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         7756
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0477P)²+2.2048P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1070
_refine_ls_wR_factor_ref         0.1089
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7237
_reflns_number_total             7756
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            allcif.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'multi_scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/MDPI/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_database_code               1571556
_shelx_shelxl_version_number     2017/1
_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_min   0.727
_shelx_estimated_absorpt_t_max   0.876
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
Co Co 0.90299(2) 0.83669(2) 0.68231(2) 0.01399(8) Uani 1 1 d . . . . .
S S 1.22263(4) 0.60262(5) 1.17869(5) 0.02218(11) Uani 1 1 d . . . . .
O1 O 0.84413(16) 0.78316(17) 1.13278(16) 0.0398(4) Uani 1 1 d . . . . .
O2 O 0.62191(14) 0.49095(15) 1.08698(14) 0.0297(3) Uani 1 1 d . . . . .
O3 O 1.00416(13) 0.82308(15) 0.81886(12) 0.0223(3) Uani 1 1 d . . . . .
O4 O 1.19858(13) 0.89581(15) 0.81657(16) 0.0286(3) Uani 1 1 d . . . . .
O5 O 1.22295(14) 0.48677(14) 1.09747(14) 0.0273(3) Uani 1 1 d . . . . .
O6 O 1.13287(14) 0.59337(17) 1.24210(14) 0.0298(3) Uani 1 1 d . . . . .
O7 O 1.79907(12) 0.85003(13) 1.54371(12) 0.0176(3) Uani 1 1 d . . . . .
O8 O 1.74483(14) 1.00809(14) 1.63216(15) 0.0289(3) Uani 1 1 d . . . . .
O9 O 0.92610(13) 1.01770(13) 0.80572(12) 0.0198(3) Uani 1 1 d . . . . .
H9C H 0.878763 1.042781 0.772908 0.024 Uiso 1 1 d R U . . .
H9D H 1.000552 1.069688 0.826578 0.024 Uiso 1 1 d R U . . .
O10 O 1.06521(15) 0.92428(19) 0.64046(14) 0.0398(5) Uani 1 1 d . . . . .
H10A H 1.118384 0.981862 0.706669 0.048 Uiso 1 1 d R U . . .
H10B H 1.052794 0.961162 0.596859 0.048 Uiso 1 1 d R U . . .
N1 N 0.73863(14) 0.75880(15) 0.72514(14) 0.0153(3) Uani 1 1 d . . . . .
N2 N 0.63714(17) 0.69252(17) 1.03823(15) 0.0272(4) Uani 1 1 d . . . . .
H2A H 0.568503 0.630214 1.021745 0.033 Uiso 1 1 calc R U . . .
N3 N 0.82563(17) 0.59373(18) 1.19863(15) 0.0280(4) Uani 1 1 d . . . . .
H3A H 0.889615 0.664658 1.229102 0.034 Uiso 1 1 calc R U . . .
N4 N 0.87241(14) 0.65107(15) 1.55664(14) 0.0162(3) Uani 1 1 d . . . . .
C1 C 0.63188(17) 0.67741(18) 0.63718(17) 0.0179(4) Uani 1 1 d . . . . .
H1A H 0.631777 0.652667 0.558321 0.022 Uiso 1 1 calc R U . . .
C2 C 0.52179(19) 0.6287(2) 0.65898(19) 0.0263(4) Uani 1 1 d . . . . .
H2B H 0.449189 0.572570 0.595956 0.032 Uiso 1 1 calc R U . . .
C3 C 0.5217(2) 0.6650(2) 0.7760(2) 0.0300(5) Uani 1 1 d . . . . .
H3B H 0.448735 0.633788 0.792720 0.036 Uiso 1 1 calc R U . . .
C4 C 0.63142(19) 0.74836(19) 0.86857(18) 0.0216(4) Uani 1 1 d . . . . .
C5 C 0.73775(17) 0.79337(17) 0.83865(16) 0.0173(3) Uani 1 1 d . . . . .
H5B H 0.811506 0.849920 0.900045 0.021 Uiso 1 1 calc R U . . .
C6 C 0.6348(2) 0.7893(2) 0.99779(18) 0.0280(5) Uani 1 1 d . . . . .
H6B H 0.707725 0.867331 1.047716 0.034 Uiso 1 1 calc R U . . .
H6C H 0.562535 0.805912 1.006438 0.034 Uiso 1 1 calc R U . . .
C7 C 0.7408(2) 0.6971(2) 1.09919(18) 0.0286(5) Uani 1 1 d . . . . .
C8 C 0.7230(2) 0.5821(2) 1.12750(17) 0.0265(5) Uani 1 1 d . . . . .
C9 C 0.8346(2) 0.4917(2) 1.22723(18) 0.0258(4) Uani 1 1 d . . . . .
H9A H 0.908215 0.481260 1.213491 0.031 Uiso 1 1 calc R U . . .
H9B H 0.763692 0.413584 1.172607 0.031 Uiso 1 1 calc R U . . .
C10 C 0.83994(17) 0.51171(19) 1.35389(17) 0.0192(4) Uani 1 1 d . . . . .
C11 C 0.8281(2) 0.41309(19) 1.38705(19) 0.0248(4) Uani 1 1 d . . . . .
H11A H 0.813066 0.333179 1.330495 0.030 Uiso 1 1 calc R U . . .
C12 C 0.8388(2) 0.4351(2) 1.5051(2) 0.0254(4) Uani 1 1 d . . . . .
H12A H 0.830968 0.370387 1.528684 0.030 Uiso 1 1 calc R U . . .
C13 C 0.86131(18) 0.55559(19) 1.58719(17) 0.0204(4) Uani 1 1 d . . . . .
H13A H 0.868987 0.570513 1.666390 0.025 Uiso 1 1 calc R U . . .
C14 C 0.86162(17) 0.62877(18) 1.44158(16) 0.0175(3) Uani 1 1 d . . . . .
H14A H 0.869053 0.694937 1.420178 0.021 Uiso 1 1 calc R U . . .
C15 C 1.11644(17) 0.84424(17) 0.85471(17) 0.0182(4) Uani 1 1 d . . . . .
C16 C 1.14920(17) 0.79794(17) 0.94689(17) 0.0180(4) Uani 1 1 d . . . . .
C17 C 1.27155(18) 0.82151(19) 0.99979(19) 0.0229(4) Uani 1 1 d . . . . .
H17A H 1.335766 0.873735 0.984639 0.027 Uiso 1 1 calc R U . . .
C18 C 1.29732(18) 0.7668(2) 1.0752(2) 0.0244(4) Uani 1 1 d . . . . .
H18A H 1.378474 0.781114 1.109643 0.029 Uiso 1 1 calc R U . . .
C19 C 1.20025(17) 0.69036(19) 1.09845(18) 0.0204(4) Uani 1 1 d . . . . .
C20 C 1.07863(17) 0.67143(19) 1.05085(17) 0.0202(4) Uani 1 1 d . . . . .
H20A H 1.014908 0.623365 1.069776 0.024 Uiso 1 1 calc R U . . .
C21 C 1.05397(17) 0.72515(18) 0.97502(17) 0.0191(4) Uani 1 1 d . . . . .
H21A H 0.972963 0.712555 0.942448 0.023 Uiso 1 1 calc R U . . .
C22 C 1.37131(17) 0.69362(19) 1.28434(18) 0.0213(4) Uani 1 1 d . . . . .
C23 C 1.46809(19) 0.6611(2) 1.26253(19) 0.0253(4) Uani 1 1 d . . . . .
H23A H 1.455862 0.594483 1.191256 0.030 Uiso 1 1 calc R U . . .
C24 C 1.58357(18) 0.7302(2) 1.34937(19) 0.0247(4) Uani 1 1 d . . . . .
H24A H 1.649472 0.709270 1.336888 0.030 Uiso 1 1 calc R U . . .
C25 C 1.60103(17) 0.83054(18) 1.45504(18) 0.0191(4) Uani 1 1 d . . . . .
C26 C 1.50295(19) 0.86178(19) 1.4744(2) 0.0255(4) Uani 1 1 d . . . . .
H26A H 1.515339 0.929372 1.544938 0.031 Uiso 1 1 calc R U . . .
C27 C 1.38676(19) 0.7931(2) 1.3894(2) 0.0274(5) Uani 1 1 d . . . . .
H27A H 1.320539 0.813119 1.402340 0.033 Uiso 1 1 calc R U . . .
C28 C 1.72468(17) 0.90332(18) 1.55176(18) 0.0190(4) Uani 1 1 d . . . . .
O11 O 1.0222(2) 0.8598(2) 0.3897(2) 0.0288(8) Uani 0.622(6) 1 d . . P A 1
H11B H 1.010907 0.906729 0.357134 0.035 Uiso 0.622(6) 1 d R U P A 1
H11C H 1.085737 0.846859 0.379564 0.035 Uiso 0.622(6) 1 d R U P A 1
O11' O 1.0680(5) 0.7913(6) 0.3664(8) 0.077(3) Uani 0.378(6) 1 d . . P A 2
H11E H 1.135796 0.808330 0.350618 0.092 Uiso 0.378(6) 1 d R U P A 2
H11F H 1.002666 0.731710 0.311848 0.092 Uiso 0.378(6) 1 d R U P A 2
O12 O 1.4480(3) 0.9644(5) 0.8591(3) 0.0374(9) Uani 0.5 1 d . . P B 1
H12E H 1.393673 0.993926 0.868692 0.045 Uiso 1 1 d R U . B 1
C29 C 1.4573(5) 0.9393(6) 0.7423(5) 0.0314(12) Uani 0.5 1 d . . P B 1
H29A H 1.376357 0.905762 0.686217 0.047 Uiso 0.5 1 calc R U P B 1
H29B H 1.492920 0.878788 0.720108 0.047 Uiso 0.5 1 calc R U P B 1
H29C H 1.508957 1.016514 0.741683 0.047 Uiso 0.5 1 calc R U P B 1
O12' O 1.4761(8) 0.9118(9) 0.7836(11) 0.136(4) Uani 0.5 1 d . . P C 2
C29' C 1.4348(5) 0.9994(6) 0.7915(8) 0.0481(16) Uani 0.5 1 d . . P C 2
H29D H 1.363906 0.966921 0.723027 0.072 Uiso 0.5 1 calc R U P C 2
H29E H 1.498530 1.072071 0.794328 0.072 Uiso 0.5 1 calc R U P C 2
H29F H 1.411870 1.023345 0.862929 0.072 Uiso 0.5 1 calc R U P C 2
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'
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'
Co Co 0.3494 0.9721 '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
O3 Co O7 179.62(6) . 1_454 ?
O3 Co O9 88.45(6) . . ?
O7 Co O9 91.53(6) 1_454 . ?
O3 Co N4 92.41(6) . 1_554 ?
O7 Co N4 87.59(6) 1_454 1_554 ?
O9 Co N4 177.88(6) . 1_554 ?
O3 Co N1 89.68(6) . . ?
O7 Co N1 89.94(6) 1_454 . ?
O9 Co N1 87.07(6) . . ?
N4 Co N1 91.00(6) 1_554 . ?
O3 Co O10 92.23(7) . . ?
O7 Co O10 88.15(6) 1_454 . ?
O9 Co O10 90.18(7) . . ?
N4 Co O10 91.72(7) 1_554 . ?
N1 Co O10 176.60(7) . . ?
O5 S O6 118.07(10) . . ?
O5 S C22 107.58(10) . . ?
O6 S C22 108.40(10) . . ?
O5 S C19 108.57(10) . . ?
O6 S C19 107.36(10) . . ?
C22 S C19 106.29(9) . . ?
C15 O3 Co 132.91(14) . . ?
C28 O7 Co 125.58(13) . 1_656 ?
Co O9 H9C 109.5 . . ?
Co O9 H9D 109.2 . . ?
H9C O9 H9D 109.5 . . ?
Co O10 H10A 106.1 . . ?
Co O10 H10B 113.0 . . ?
H10A O10 H10B 106.4 . . ?
C1 N1 C5 118.13(16) . . ?
C1 N1 Co 119.94(12) . . ?
C5 N1 Co 121.86(12) . . ?
C7 N2 C6 122.49(18) . . ?
C7 N2 H2A 118.8 . . ?
C6 N2 H2A 118.8 . . ?
C8 N3 C9 122.99(18) . . ?
C8 N3 H3A 118.5 . . ?
C9 N3 H3A 118.5 . . ?
C13 N4 C14 118.41(17) . . ?
C13 N4 Co 122.71(13) . 1_556 ?
C14 N4 Co 118.87(13) . 1_556 ?
N1 C1 C2 122.66(18) . . ?
N1 C1 H1A 118.7 . . ?
C2 C1 H1A 118.7 . . ?
C3 C2 C1 118.80(19) . . ?
C3 C2 H2B 120.6 . . ?
C1 C2 H2B 120.6 . . ?
C2 C3 C4 119.53(19) . . ?
C2 C3 H3B 120.2 . . ?
C4 C3 H3B 120.2 . . ?
C3 C4 C5 117.91(18) . . ?
C3 C4 C6 120.89(18) . . ?
C5 C4 C6 121.20(18) . . ?
N1 C5 C4 122.96(17) . . ?
N1 C5 H5B 118.5 . . ?
C4 C5 H5B 118.5 . . ?
N2 C6 C4 111.61(18) . . ?
N2 C6 H6B 109.3 . . ?
C4 C6 H6B 109.3 . . ?
N2 C6 H6C 109.3 . . ?
C4 C6 H6C 109.3 . . ?
H6B C6 H6C 108.0 . . ?
O1 C7 N2 125.4(2) . . ?
O1 C7 C8 120.7(2) . . ?
N2 C7 C8 113.94(18) . . ?
O2 C8 N3 125.3(2) . . ?
O2 C8 C7 121.4(2) . . ?
N3 C8 C7 113.26(18) . . ?
N3 C9 C10 114.88(17) . . ?
N3 C9 H9A 108.5 . . ?
C10 C9 H9A 108.5 . . ?
N3 C9 H9B 108.5 . . ?
C10 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
C14 C10 C11 117.90(18) . . ?
C14 C10 C9 121.57(19) . . ?
C11 C10 C9 120.48(18) . . ?
C12 C11 C10 119.50(19) . . ?
C12 C11 H11A 120.3 . . ?
C10 C11 H11A 120.3 . . ?
C11 C12 C13 118.74(19) . . ?
C11 C12 H12A 120.6 . . ?
C13 C12 H12A 120.6 . . ?
N4 C13 C12 122.47(18) . . ?
N4 C13 H13A 118.8 . . ?
C12 C13 H13A 118.8 . . ?
N4 C14 C10 122.98(18) . . ?
N4 C14 H14A 118.5 . . ?
C10 C14 H14A 118.5 . . ?
O3 C15 O4 124.78(19) . . ?
O3 C15 C16 115.28(17) . . ?
O4 C15 C16 119.89(17) . . ?
C21 C16 C17 119.69(19) . . ?
C21 C16 C15 118.77(17) . . ?
C17 C16 C15 121.47(18) . . ?
C18 C17 C16 119.99(19) . . ?
C18 C17 H17A 120.0 . . ?
C16 C17 H17A 120.0 . . ?
C17 C18 C19 119.31(18) . . ?
C17 C18 H18A 120.3 . . ?
C19 C18 H18A 120.3 . . ?
C20 C19 C18 121.08(19) . . ?
C20 C19 S 116.59(15) . . ?
C18 C19 S 122.13(15) . . ?
C21 C20 C19 119.06(18) . . ?
C21 C20 H20A 120.5 . . ?
C19 C20 H20A 120.5 . . ?
C20 C21 C16 120.74(17) . . ?
C20 C21 H21A 119.6 . . ?
C16 C21 H21A 119.6 . . ?
C23 C22 C27 122.11(18) . . ?
C23 C22 S 119.28(16) . . ?
C27 C22 S 118.56(16) . . ?
C22 C23 C24 118.6(2) . . ?
C22 C23 H23A 120.7 . . ?
C24 C23 H23A 120.7 . . ?
C23 C24 C25 120.18(19) . . ?
C23 C24 H24A 119.9 . . ?
C25 C24 H24A 119.9 . . ?
C26 C25 C24 120.16(18) . . ?
C26 C25 C28 119.08(18) . . ?
C24 C25 C28 120.71(18) . . ?
C27 C26 C25 120.5(2) . . ?
C27 C26 H26A 119.8 . . ?
C25 C26 H26A 119.8 . . ?
C26 C27 C22 118.50(19) . . ?
C26 C27 H27A 120.7 . . ?
C22 C27 H27A 120.7 . . ?
O8 C28 O7 125.96(18) . . ?
O8 C28 C25 118.41(17) . . ?
O7 C28 C25 115.63(17) . . ?
H11B O11 H11C 109.5 . . ?
H11E O11' H11F 118.6 . . ?
C29 O12 H12E 109.6 . . ?
O12 C29 H29A 109.5 . . ?
O12 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O12 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O12' C29' H29D 109.5 . . ?
O12' C29' H29E 109.5 . . ?
H29D C29' H29E 109.5 . . ?
O12' C29' H29F 109.5 . . ?
H29D C29' H29F 109.5 . . ?
H29E C29' H29F 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
Co O3 2.0225(14) . ?
Co O7 2.0569(13) 1_454 ?
Co O9 2.1256(14) . ?
Co N4 2.1500(16) 1_554 ?
Co N1 2.1503(16) . ?
Co O10 2.1549(16) . ?
S O5 1.4408(17) . ?
S O6 1.4455(17) . ?
S C22 1.758(2) . ?
S C19 1.770(2) . ?
O1 C7 1.231(3) . ?
O2 C8 1.231(2) . ?
O3 C15 1.257(2) . ?
O4 C15 1.258(3) . ?
O7 C28 1.268(2) . ?
O8 C28 1.248(3) . ?
O9 H9C 0.8454 . ?
O9 H9D 0.8465 . ?
O10 H10A 0.8500 . ?
O10 H10B 0.8500 . ?
N1 C1 1.341(2) . ?
N1 C5 1.343(2) . ?
N2 C7 1.322(3) . ?
N2 C6 1.461(3) . ?
N2 H2A 0.8600 . ?
N3 C8 1.331(3) . ?
N3 C9 1.457(3) . ?
N3 H3A 0.8600 . ?
N4 C13 1.339(3) . ?
N4 C14 1.350(2) . ?
C1 C2 1.384(3) . ?
C1 H1A 0.9300 . ?
C2 C3 1.381(3) . ?
C2 H2B 0.9300 . ?
C3 C4 1.388(3) . ?
C3 H3B 0.9300 . ?
C4 C5 1.392(3) . ?
C4 C6 1.513(3) . ?
C5 H5B 0.9300 . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?
C7 C8 1.542(3) . ?
C9 C10 1.512(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C14 1.387(3) . ?
C10 C11 1.395(3) . ?
C11 C12 1.388(3) . ?
C11 H11A 0.9300 . ?
C12 C13 1.389(3) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C15 C16 1.511(3) . ?
C16 C21 1.394(3) . ?
C16 C17 1.397(3) . ?
C17 C18 1.392(3) . ?
C17 H17A 0.9300 . ?
C18 C19 1.393(3) . ?
C18 H18A 0.9300 . ?
C19 C20 1.393(3) . ?
C20 C21 1.384(3) . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?
C22 C23 1.387(3) . ?
C22 C27 1.388(3) . ?
C23 C24 1.388(3) . ?
C23 H23A 0.9300 . ?
C24 C25 1.391(3) . ?
C24 H24A 0.9300 . ?
C25 C26 1.387(3) . ?
C25 C28 1.505(3) . ?
C26 C27 1.384(3) . ?
C26 H26A 0.9300 . ?
C27 H27A 0.9300 . ?
O11 H11B 0.8500 . ?
O11 H11C 0.8500 . ?
O11' H11E 0.8500 . ?
O11' H11F 0.8500 . ?
O12 C29 1.424(7) . ?
O12 H12E 0.8502 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
O12' C29' 1.309(10) . ?
C29' H29D 0.9600 . ?
C29' H29E 0.9600 . ?
C29' H29F 0.9600 . ?
