# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ic20919
_database_code_depnum_ccdc_archive 'CCDC 2110752'
loop_
_audit_author_name
_audit_author_address
'Gene-Hsiang Lee'
;Instrumentation Centre, College of Science, National Taiwan University
Taiwan
;
_audit_update_record             
;
2021-09-20 deposited with the CCDC.	2022-03-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H28 Co N4 O4 S2'
_chemical_formula_weight         631.61

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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. 
;

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'

_cell_length_a                   16.6621(18)
_cell_length_b                   11.5428(12)
_cell_length_c                   14.7676(15)
_cell_angle_alpha                90
_cell_angle_beta                 99.816(10)
_cell_angle_gamma                90
_cell_volume                     2798.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3764
_cell_measurement_theta_min      4.1590
_cell_measurement_theta_max      29.9200

_exptl_crystal_description       plate
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_F_000             1308
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.807
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.92056
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.2496
_diffrn_reflns_number            7300
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.363
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3215
_reflns_number_gt                2841
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0666P)²+3.2992P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3215
_refine_ls_number_parameters     186
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0414
_refine_ls_wR_factor_ref         0.1179
_refine_ls_wR_factor_gt          0.1108
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.002

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
Co1 Co 0.500000 0.47881(3) 0.750000 0.01554(14) Uani 1 2 d S T P . .
S1 S 0.67232(3) 0.57826(4) 0.79621(3) 0.01755(15) Uani 1 1 d . . . . .
O1 O 0.71464(9) 0.65824(14) 0.86277(10) 0.0227(3) Uani 1 1 d . . . . .
O2 O 0.67221(9) 0.45652(14) 0.82056(10) 0.0217(3) Uani 1 1 d . . . . .
N1 N 0.57796(10) 0.60880(15) 0.76566(12) 0.0176(4) Uani 1 1 d . . . . .
N2 N 0.50822(11) 0.36926(15) 0.64445(11) 0.0177(4) Uani 1 1 d . . . . .
C1 C 0.54333(13) 0.72081(18) 0.75842(13) 0.0174(4) Uani 1 1 d . . . . .
C2 C 0.58518(14) 0.82597(19) 0.76512(15) 0.0212(4) Uani 1 1 d . . . . .
H2A H 0.643029 0.826617 0.774937 0.025 Uiso 1 1 calc R U . . .
C3 C 0.54211(15) 0.9303(2) 0.75741(16) 0.0263(5) Uani 1 1 d . . . . .
H3A H 0.570849 1.001763 0.762381 0.032 Uiso 1 1 calc R U . . .
C4 C 0.72041(12) 0.58473(18) 0.69816(14) 0.0181(4) Uani 1 1 d . . . . .
C5 C 0.75978(13) 0.68526(19) 0.67785(15) 0.0206(4) Uani 1 1 d . . . . .
H5A H 0.758979 0.752613 0.714654 0.025 Uiso 1 1 calc R U . . .
C6 C 0.80049(13) 0.68594(19) 0.60272(15) 0.0206(4) Uani 1 1 d . . . . .
H6A H 0.827469 0.754419 0.588579 0.025 Uiso 1 1 calc R U . . .
C7 C 0.80222(13) 0.58771(19) 0.54805(14) 0.0205(4) Uani 1 1 d . . . . .
C8 C 0.76101(14) 0.48899(19) 0.56818(16) 0.0221(5) Uani 1 1 d . . . . .
H8A H 0.760291 0.422331 0.530323 0.027 Uiso 1 1 calc R U . . .
C9 C 0.72079(14) 0.48687(19) 0.64329(16) 0.0215(5) Uani 1 1 d . . . . .
H9A H 0.693544 0.418498 0.657138 0.026 Uiso 1 1 calc R U . . .
C10 C 0.84926(14) 0.5876(2) 0.46925(15) 0.0244(5) Uani 1 1 d . . . . .
H10A H 0.874366 0.663702 0.464886 0.037 Uiso 1 1 calc R U . . .
H10B H 0.891805 0.528114 0.479906 0.037 Uiso 1 1 calc R U . . .
H10C H 0.812142 0.570838 0.411815 0.037 Uiso 1 1 calc R U . . .
C11 C 0.46910(13) 0.38932(19) 0.55859(14) 0.0201(4) Uani 1 1 d . . . . .
H11A H 0.428711 0.448199 0.548912 0.024 Uiso 1 1 calc R U . . .
C12 C 0.48562(16) 0.3270(2) 0.48353(15) 0.0273(5) Uani 1 1 d . . . . .
H12A H 0.457470 0.343818 0.423467 0.033 Uiso 1 1 calc R U . . .
C13 C 0.54366(16) 0.2401(2) 0.49731(16) 0.0297(5) Uani 1 1 d . . . . .
H13A H 0.556612 0.197291 0.446787 0.036 Uiso 1 1 calc R U . . .
C14 C 0.58263(15) 0.2166(2) 0.58617(17) 0.0291(5) Uani 1 1 d . . . . .
H14A H 0.622105 0.156610 0.597661 0.035 Uiso 1 1 calc R U . . .
C15 C 0.56293(14) 0.28192(19) 0.65751(15) 0.0230(5) Uani 1 1 d . . . . .
H15A H 0.588952 0.264757 0.718380 0.028 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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
Co1 N1 1.9721(18) 2_656 ?
Co1 N1 1.9721(18) . ?
Co1 N2 2.0298(17) 2_656 ?
Co1 N2 2.0299(17) . ?
S1 O1 1.4420(16) . ?
S1 O2 1.4506(16) . ?
S1 N1 1.5994(18) . ?
S1 C4 1.772(2) . ?
N1 C1 1.412(3) . ?
N2 C11 1.343(3) . ?
N2 C15 1.351(3) . ?
C1 C2 1.395(3) . ?
C1 C1 1.423(4) 2_656 ?
C2 C3 1.397(3) . ?
C3 C3 1.383(5) 2_656 ?
C4 C9 1.391(3) . ?
C4 C5 1.391(3) . ?
C5 C6 1.396(3) . ?
C6 C7 1.395(3) . ?
C7 C8 1.388(3) . ?
C7 C10 1.510(3) . ?
C8 C9 1.390(3) . ?
C11 C12 1.388(3) . ?
C12 C13 1.384(4) . ?
C13 C14 1.388(4) . ?
C14 C15 1.380(3) . ?

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
N1 Co1 N1 80.93(10) 2_656 . ?
N1 Co1 N2 115.76(7) 2_656 2_656 ?
N1 Co1 N2 120.88(7) . 2_656 ?
N1 Co1 N2 120.88(7) 2_656 . ?
N1 Co1 N2 115.76(7) . . ?
N2 Co1 N2 102.93(10) 2_656 . ?
O1 S1 O2 118.19(9) . . ?
O1 S1 N1 113.21(10) . . ?
O2 S1 N1 103.92(9) . . ?
O1 S1 C4 107.06(10) . . ?
O2 S1 C4 105.27(10) . . ?
N1 S1 C4 108.66(9) . . ?
C1 N1 S1 126.32(15) . . ?
C1 N1 Co1 115.79(13) . . ?
S1 N1 Co1 117.49(10) . . ?
C11 N2 C15 118.06(18) . . ?
C11 N2 Co1 122.15(15) . . ?
C15 N2 Co1 119.18(14) . . ?
C2 C1 N1 126.75(19) . . ?
C2 C1 C1 119.51(12) . 2_656 ?
N1 C1 C1 113.74(11) . 2_656 ?
C1 C2 C3 120.1(2) . . ?
C3 C3 C2 120.42(13) 2_656 . ?
C9 C4 C5 120.2(2) . . ?
C9 C4 S1 119.31(16) . . ?
C5 C4 S1 120.46(16) . . ?
C4 C5 C6 119.2(2) . . ?
C5 C6 C7 121.1(2) . . ?
C8 C7 C6 118.9(2) . . ?
C8 C7 C10 120.3(2) . . ?
C6 C7 C10 120.8(2) . . ?
C7 C8 C9 120.6(2) . . ?
C4 C9 C8 120.1(2) . . ?
N2 C11 C12 122.3(2) . . ?
C13 C12 C11 119.1(2) . . ?
C12 C13 C14 118.9(2) . . ?
C15 C14 C13 118.7(2) . . ?
N2 C15 C14 122.8(2) . . ?

_refine_diff_density_max         0.555
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.085



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ic20948
_database_code_depnum_ccdc_archive 'CCDC 2110753'
loop_
_audit_author_name
_audit_author_address
'Gene-Hsiang Lee'
;Instrumentation Centre, College of Science, National Taiwan University
Taiwan
;
_audit_update_record             
;
2021-09-20 deposited with the CCDC.	2022-03-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36.50 H44 Cl Co N6 O4.50 S2'
_chemical_formula_weight         797.27

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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   18.7232(14)
_cell_length_b                   12.8260(9)
_cell_length_c                   32.042(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.582(7)
_cell_angle_gamma                90
_cell_volume                     7658.3(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5594
_cell_measurement_theta_min      3.9800
_cell_measurement_theta_max      27.1300

_exptl_crystal_description       plate
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_F_000             3336
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.675
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.92784
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.2496
_diffrn_reflns_number            38187
_diffrn_reflns_av_unetI/netI     0.1446
_diffrn_reflns_av_R_equivalents  0.0815
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.115
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             17538
_reflns_number_gt                8547
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+19.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0015(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         17538
_refine_ls_number_parameters     893
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1906
_refine_ls_R_factor_gt           0.0888
_refine_ls_wR_factor_ref         0.2873
_refine_ls_wR_factor_gt          0.1993
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000

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
Co1 Co 0.77719(5) 0.54114(7) 0.37729(3) 0.0316(2) Uani 1 1 d . . . . .
S1 S 0.60811(9) 0.55115(13) 0.37058(5) 0.0330(4) Uani 1 1 d . . . . .
S2 S 0.88343(9) 0.36474(13) 0.35725(5) 0.0335(4) Uani 1 1 d . . . . .
O1 O 0.5560(2) 0.5570(3) 0.33461(14) 0.0358(11) Uani 1 1 d . . . . .
O2 O 0.6336(2) 0.6502(3) 0.38801(14) 0.0355(11) Uani 1 1 d . . . . .
O3 O 0.8996(2) 0.2626(3) 0.37419(14) 0.0380(11) Uani 1 1 d . . . . .
O4 O 0.9248(2) 0.4520(3) 0.37554(14) 0.0344(10) Uani 1 1 d . . . . .
N1 N 0.6774(3) 0.4875(4) 0.36255(17) 0.0314(12) Uani 1 1 d . . . . .
N2 N 0.8020(3) 0.3980(4) 0.35894(17) 0.0342(13) Uani 1 1 d . . . . .
N3 N 0.8010(3) 0.6649(4) 0.34213(17) 0.0328(12) Uani 1 1 d . . . . .
N4 N 0.8507(3) 0.9202(4) 0.26917(18) 0.0362(13) Uani 1 1 d . . . . .
N5 N 0.8060(3) 0.5826(4) 0.43756(17) 0.0337(12) Uani 1 1 d . . . . .
N6 N 0.8547(3) 0.6604(4) 0.56371(17) 0.0382(13) Uani 1 1 d . . . . .
C1 C 0.6746(3) 0.3823(5) 0.3474(2) 0.0328(14) Uani 1 1 d . . . . .
C2 C 0.6126(4) 0.3270(5) 0.3345(2) 0.0362(15) Uani 1 1 d . . . . .
H2A H 0.567109 0.359291 0.335486 0.043 Uiso 1 1 calc R U . . .
C3 C 0.6161(4) 0.2254(5) 0.3202(2) 0.0402(17) Uani 1 1 d . . . . .
H3A H 0.573372 0.188120 0.311675 0.048 Uiso 1 1 calc R U . . .
C4 C 0.6828(3) 0.1782(5) 0.3185(2) 0.0407(17) Uani 1 1 d . . . . .
H4A H 0.685451 0.108694 0.308576 0.049 Uiso 1 1 calc R U . . .
C5 C 0.7453(4) 0.2326(5) 0.3312(2) 0.0392(16) Uani 1 1 d . . . . .
H5A H 0.790404 0.199437 0.329969 0.047 Uiso 1 1 calc R U . . .
C6 C 0.7430(3) 0.3346(5) 0.3458(2) 0.0302(14) Uani 1 1 d . . . . .
C7 C 0.5674(3) 0.4818(5) 0.4101(2) 0.0346(15) Uani 1 1 d . . . . .
C8 C 0.6093(4) 0.4595(5) 0.4473(2) 0.0378(16) Uani 1 1 d . . . . .
H8A H 0.658508 0.479036 0.450624 0.045 Uiso 1 1 calc R U . . .
C9 C 0.5791(4) 0.4087(5) 0.4791(2) 0.0412(17) Uani 1 1 d . . . . .
H9A H 0.607697 0.393871 0.504572 0.049 Uiso 1 1 calc R U . . .
C10 C 0.5070(4) 0.3787(5) 0.4746(2) 0.0406(17) Uani 1 1 d . . . . .
C11 C 0.4677(4) 0.4001(6) 0.4372(2) 0.0449(18) Uani 1 1 d . . . . .
H11A H 0.419062 0.378278 0.433338 0.054 Uiso 1 1 calc R U . . .
C12 C 0.4964(4) 0.4525(5) 0.4048(2) 0.0409(17) Uani 1 1 d . . . . .
H12A H 0.467696 0.467847 0.379423 0.049 Uiso 1 1 calc R U . . .
C13 C 0.4756(4) 0.3225(6) 0.5101(2) 0.051(2) Uani 1 1 d . . . . .
H13A H 0.512421 0.315123 0.533795 0.076 Uiso 1 1 calc R U . . .
H13B H 0.435093 0.362570 0.518845 0.076 Uiso 1 1 calc R U . . .
H13C H 0.458935 0.253232 0.500536 0.076 Uiso 1 1 calc R U . . .
C14 C 0.8995(3) 0.3609(5) 0.3040(2) 0.0353(15) Uani 1 1 d . . . . .
C15 C 0.9103(3) 0.2675(5) 0.2836(2) 0.0355(15) Uani 1 1 d . . . . .
H15A H 0.910016 0.203693 0.298631 0.043 Uiso 1 1 calc R U . . .
C16 C 0.9216(3) 0.2665(5) 0.2413(2) 0.0354(15) Uani 1 1 d . . . . .
H16A H 0.927569 0.201892 0.227533 0.043 Uiso 1 1 calc R U . . .
C17 C 0.9241(3) 0.3594(5) 0.2189(2) 0.0334(15) Uani 1 1 d . . . . .
C18 C 0.9153(3) 0.4531(5) 0.2403(2) 0.0348(15) Uani 1 1 d . . . . .
H18A H 0.918307 0.517417 0.225806 0.042 Uiso 1 1 calc R U . . .
C19 C 0.9022(3) 0.4538(5) 0.2817(2) 0.0362(15) Uani 1 1 d . . . . .
H19A H 0.894971 0.518208 0.295253 0.043 Uiso 1 1 calc R U . . .
C20 C 0.9351(4) 0.3623(6) 0.1733(2) 0.0421(17) Uani 1 1 d . . . . .
H20A H 0.935181 0.434897 0.163753 0.063 Uiso 1 1 calc R U . . .
H20B H 0.981166 0.329724 0.169005 0.063 Uiso 1 1 calc R U . . .
H20C H 0.896190 0.324233 0.157288 0.063 Uiso 1 1 calc R U . . .
C21 C 0.8652(3) 0.5473(5) 0.4597(2) 0.0352(15) Uani 1 1 d . . . . .
H21A H 0.895769 0.501589 0.446410 0.042 Uiso 1 1 calc R U . . .
C22 C 0.8839(4) 0.5740(5) 0.5007(2) 0.0372(16) Uani 1 1 d . . . . .
H22A H 0.927755 0.548506 0.514369 0.045 Uiso 1 1 calc R U . . .
C23 C 0.8403(4) 0.6377(5) 0.5230(2) 0.0349(15) Uani 1 1 d . . . . .
C24 C 0.7794(4) 0.6773(5) 0.4985(2) 0.0400(16) Uani 1 1 d . . . . .
H24A H 0.748680 0.725354 0.510514 0.048 Uiso 1 1 calc R U . . .
C25 C 0.7643(4) 0.6476(5) 0.4579(2) 0.0369(16) Uani 1 1 d . . . . .
H25A H 0.721926 0.674050 0.442885 0.044 Uiso 1 1 calc R U . . .
C26 C 0.9224(4) 0.6288(6) 0.5868(2) 0.0448(18) Uani 1 1 d . . . . .
H26A H 0.923459 0.652152 0.615953 0.067 Uiso 1 1 calc R U . . .
H26B H 0.926763 0.552740 0.586020 0.067 Uiso 1 1 calc R U . . .
H26C H 0.962514 0.660469 0.573817 0.067 Uiso 1 1 calc R U . . .
C27 C 0.8057(4) 0.7224(6) 0.5853(2) 0.0490(19) Uani 1 1 d . . . . .
H27A H 0.824800 0.731213 0.614616 0.074 Uiso 1 1 calc R U . . .
H27B H 0.799873 0.790960 0.571819 0.074 Uiso 1 1 calc R U . . .
H27C H 0.759041 0.687329 0.583983 0.074 Uiso 1 1 calc R U . . .
C28 C 0.8691(3) 0.7001(5) 0.3415(2) 0.0385(16) Uani 1 1 d . . . . .
H28A H 0.906017 0.665275 0.358592 0.046 Uiso 1 1 calc R U . . .
C29 C 0.8879(4) 0.7822(5) 0.3180(2) 0.0415(17) Uani 1 1 d . . . . .
H29A H 0.936819 0.802344 0.318726 0.050 Uiso 1 1 calc R U . . .
C30 C 0.8350(3) 0.8375(5) 0.2925(2) 0.0341(15) Uani 1 1 d . . . . .
C31 C 0.7646(3) 0.8004(5) 0.2935(2) 0.0341(15) Uani 1 1 d . . . . .
H31A H 0.726396 0.833734 0.276910 0.041 Uiso 1 1 calc R U . . .
C32 C 0.7504(3) 0.7171(5) 0.3177(2) 0.0336(15) Uani 1 1 d . . . . .
H32A H 0.701993 0.694614 0.317421 0.040 Uiso 1 1 calc R U . . .
C33 C 0.9252(4) 0.9519(6) 0.2670(3) 0.050(2) Uani 1 1 d . . . . .
H33A H 0.926738 1.012988 0.248785 0.075 Uiso 1 1 calc R U . . .
H33B H 0.946948 0.969427 0.295235 0.075 Uiso 1 1 calc R U . . .
H33C H 0.951971 0.894508 0.255689 0.075 Uiso 1 1 calc R U . . .
C34 C 0.7951(4) 0.9848(5) 0.2483(2) 0.0387(16) Uani 1 1 d . . . . .
H34A H 0.817034 1.040626 0.233008 0.058 Uiso 1 1 calc R U . . .
H34B H 0.764200 0.942319 0.228630 0.058 Uiso 1 1 calc R U . . .
H34C H 0.766422 1.015449 0.269202 0.058 Uiso 1 1 calc R U . . .
Co2 Co 0.28172(5) 0.95323(6) 0.37061(3) 0.0293(2) Uani 1 1 d . . . . .
S3 S 0.38049(8) 1.12426(12) 0.33769(5) 0.0306(4) Uani 1 1 d . . . . .
S4 S 0.11707(9) 0.94000(12) 0.37724(5) 0.0318(4) Uani 1 1 d . . . . .
O5 O 0.3918(2) 1.2280(3) 0.35381(14) 0.0374(11) Uani 1 1 d . . . . .
O6 O 0.4250(2) 1.0418(3) 0.35677(14) 0.0344(10) Uani 1 1 d . . . . .
O7 O 0.0552(2) 0.9275(3) 0.34726(14) 0.0360(11) Uani 1 1 d . . . . .
O8 O 0.1497(2) 0.8460(3) 0.39542(14) 0.0358(11) Uani 1 1 d . . . . .
N7 N 0.3008(3) 1.0840(4) 0.33966(16) 0.0293(11) Uani 1 1 d . . . . .
N8 N 0.1806(3) 0.9999(4) 0.35856(17) 0.0321(12) Uani 1 1 d . . . . .
N9 N 0.3054(3) 0.8168(4) 0.34435(17) 0.0307(12) Uani 1 1 d . . . . .
N10 N 0.3499(3) 0.5519(4) 0.27516(17) 0.0312(12) Uani 1 1 d . . . . .
N11 N 0.3263(3) 0.9548(4) 0.43019(16) 0.0316(12) Uani 1 1 d . . . . .
N12 N 0.4312(3) 0.9596(4) 0.55159(17) 0.0354(13) Uani 1 1 d . . . . .
C35 C 0.2382(3) 1.1418(5) 0.32643(19) 0.0281(13) Uani 1 1 d . . . . .
C36 C 0.2365(3) 1.2356(5) 0.3050(2) 0.0325(14) Uani 1 1 d . . . . .
H36A H 0.280016 1.267295 0.298777 0.039 Uiso 1 1 calc R U . . .
C37 C 0.1710(3) 1.2837(5) 0.2926(2) 0.0335(15) Uani 1 1 d . . . . .
H37A H 0.170246 1.347391 0.277403 0.040 Uiso 1 1 calc R U . . .
C38 C 0.1076(3) 1.2398(5) 0.3022(2) 0.0314(14) Uani 1 1 d . . . . .
H38A H 0.063366 1.273824 0.293973 0.038 Uiso 1 1 calc R U . . .
C39 C 0.1080(3) 1.1460(5) 0.3238(2) 0.0312(14) Uani 1 1 d . . . . .
H39A H 0.064227 1.115216 0.330098 0.037 Uiso 1 1 calc R U . . .
C40 C 0.1729(3) 1.0977(5) 0.3360(2) 0.0294(14) Uani 1 1 d . . . . .
C41 C 0.3991(3) 1.1279(5) 0.2842(2) 0.0307(14) Uani 1 1 d . . . . .
C42 C 0.4017(3) 1.0351(5) 0.2621(2) 0.0323(14) Uani 1 1 d . . . . .
H42A H 0.393712 0.970584 0.275467 0.039 Uiso 1 1 calc R U . . .
C43 C 0.4160(3) 1.0367(5) 0.2209(2) 0.0330(14) Uani 1 1 d . . . . .
H43A H 0.418616 0.972839 0.206081 0.040 Uiso 1 1 calc R U . . .
C44 C 0.4268(3) 1.1315(5) 0.2001(2) 0.0299(14) Uani 1 1 d . . . . .
C45 C 0.4252(3) 1.2235(5) 0.2232(2) 0.0344(15) Uani 1 1 d . . . . .
H45A H 0.433869 1.288137 0.210152 0.041 Uiso 1 1 calc R U . . .
C46 C 0.4112(3) 1.2223(5) 0.2651(2) 0.0312(14) Uani 1 1 d . . . . .
H46A H 0.409883 1.285558 0.280369 0.037 Uiso 1 1 calc R U . . .
C47 C 0.4393(4) 1.1319(5) 0.1549(2) 0.0379(16) Uani 1 1 d . . . . .
H47A H 0.438506 1.060083 0.144381 0.057 Uiso 1 1 calc R U . . .
H47B H 0.401507 1.172387 0.139013 0.057 Uiso 1 1 calc R U . . .
H47C H 0.486115 1.163320 0.151581 0.057 Uiso 1 1 calc R U . . .
C48 C 0.0897(4) 1.0155(5) 0.4192(2) 0.0357(15) Uani 1 1 d . . . . .
C49 C 0.0255(4) 1.0695(5) 0.4154(2) 0.0399(16) Uani 1 1 d . . . . .
H49A H -0.004045 1.068697 0.389545 0.048 Uiso 1 1 calc R U . . .
C50 C 0.0043(4) 1.1247(5) 0.4492(2) 0.0435(18) Uani 1 1 d . . . . .
H50A H -0.040113 1.161087 0.446240 0.052 Uiso 1 1 calc R U . . .
C51 C 0.0462(4) 1.1280(5) 0.4872(2) 0.0433(18) Uani 1 1 d . . . . .
C52 C 0.1115(4) 1.0733(6) 0.4901(2) 0.0486(19) Uani 1 1 d . . . . .
H52A H 0.141593 1.075180 0.515671 0.058 Uiso 1 1 calc R U . . .
C53 C 0.1331(4) 1.0173(5) 0.4570(2) 0.0398(16) Uani 1 1 d . . . . .
H53A H 0.177218 0.980105 0.459913 0.048 Uiso 1 1 calc R U . . .
C54 C 0.0226(5) 1.1856(6) 0.5245(3) 0.057(2) Uani 1 1 d . . . . .
H54A H 0.059511 1.178734 0.548279 0.086 Uiso 1 1 calc R U . . .
H54B H 0.015681 1.259491 0.517508 0.086 Uiso 1 1 calc R U . . .
H54C H -0.022587 1.155971 0.532129 0.086 Uiso 1 1 calc R U . . .
C55 C 0.2532(3) 0.7554(5) 0.3257(2) 0.0327(15) Uani 1 1 d . . . . .
H55A H 0.204829 0.774771 0.328101 0.039 Uiso 1 1 calc R U . . .
C56 C 0.2656(3) 0.6669(5) 0.3036(2) 0.0323(15) Uani 1 1 d . . . . .
H56A H 0.226265 0.626528 0.291610 0.039 Uiso 1 1 calc R U . . .
C57 C 0.3360(3) 0.6358(5) 0.2986(2) 0.0299(14) Uani 1 1 d . . . . .
C58 C 0.3910(3) 0.6979(5) 0.3191(2) 0.0311(14) Uani 1 1 d . . . . .
H58A H 0.439845 0.679433 0.317899 0.037 Uiso 1 1 calc R U . . .
C59 C 0.3737(3) 0.7839(5) 0.3406(2) 0.0331(15) Uani 1 1 d . . . . .
H59A H 0.411960 0.824207 0.353905 0.040 Uiso 1 1 calc R U . . .
C60 C 0.2922(3) 0.4831(5) 0.2592(2) 0.0380(16) Uani 1 1 d . . . . .
H60A H 0.311648 0.426839 0.242938 0.057 Uiso 1 1 calc R U . . .
H60B H 0.269324 0.453213 0.282689 0.057 Uiso 1 1 calc R U . . .
H60C H 0.256654 0.522619 0.241124 0.057 Uiso 1 1 calc R U . . .
C61 C 0.4222(3) 0.5215(5) 0.2685(2) 0.0355(15) Uani 1 1 d . . . . .
H61A H 0.420706 0.459213 0.250684 0.053 Uiso 1 1 calc R U . . .
H61B H 0.445638 0.578444 0.254641 0.053 Uiso 1 1 calc R U . . .
H61C H 0.449195 0.506180 0.295506 0.053 Uiso 1 1 calc R U . . .
C62 C 0.3557(4) 1.0433(5) 0.4473(2) 0.0340(15) Uani 1 1 d . . . . .
H62A H 0.352511 1.105136 0.430872 0.041 Uiso 1 1 calc R U . . .
C63 C 0.3895(4) 1.0481(5) 0.4866(2) 0.0387(16) Uani 1 1 d . . . . .
H63A H 0.408852 1.112512 0.497106 0.046 Uiso 1 1 calc R U . . .
C64 C 0.3963(3) 0.9583(5) 0.5122(2) 0.0334(15) Uani 1 1 d . . . . .
C65 C 0.3637(3) 0.8670(5) 0.4949(2) 0.0346(15) Uani 1 1 d . . . . .
H65A H 0.364642 0.804538 0.510852 0.042 Uiso 1 1 calc R U . . .
C66 C 0.3306(3) 0.8692(5) 0.4546(2) 0.0331(15) Uani 1 1 d . . . . .
H66A H 0.309534 0.806590 0.443376 0.040 Uiso 1 1 calc R U . . .
C67 C 0.4636(4) 1.0563(5) 0.5685(2) 0.0391(16) Uani 1 1 d . . . . .
H67A H 0.486348 1.043757 0.596935 0.059 Uiso 1 1 calc R U . . .
H67B H 0.499847 1.080125 0.550576 0.059 Uiso 1 1 calc R U . . .
H67C H 0.426390 1.109705 0.569408 0.059 Uiso 1 1 calc R U . . .
C68 C 0.4326(4) 0.8688(5) 0.5781(2) 0.0459(18) Uani 1 1 d . . . . .
H68A H 0.459914 0.884240 0.605006 0.069 Uiso 1 1 calc R U . . .
H68B H 0.383357 0.849473 0.582807 0.069 Uiso 1 1 calc R U . . .
H68C H 0.455313 0.810935 0.564418 0.069 Uiso 1 1 calc R U . . .
O9 O 0.2479(3) 0.6428(4) 0.47430(18) 0.0583(15) Uiso 1 1 d . . . . .
C69 C 0.2106(5) 0.7166(7) 0.5355(3) 0.070(3) Uiso 1 1 d . . . . .
H69A H 0.171189 0.753023 0.547362 0.105 Uiso 1 1 calc R U . . .
H69B H 0.220291 0.650659 0.550461 0.105 Uiso 1 1 calc R U . . .
H69C H 0.253718 0.760286 0.538544 0.105 Uiso 1 1 calc R U . . .
C70 C 0.1909(5) 0.6959(7) 0.4920(3) 0.065(2) Uiso 1 1 d . . . . .
H70A H 0.146992 0.652494 0.488828 0.079 Uiso 1 1 calc R U . . .
H70B H 0.180482 0.762331 0.476888 0.079 Uiso 1 1 calc R U . . .
C71 C 0.2305(5) 0.6065(7) 0.4336(3) 0.058(2) Uiso 1 1 d . . . . .
H71A H 0.215697 0.666149 0.415158 0.070 Uiso 1 1 calc R U . . .
H71B H 0.189281 0.558136 0.433368 0.070 Uiso 1 1 calc R U . . .
C72 C 0.2898(5) 0.5532(7) 0.4171(3) 0.076(3) Uiso 1 1 d . . . . .
H72A H 0.274970 0.529278 0.388482 0.114 Uiso 1 1 calc R U . . .
H72B H 0.330443 0.601182 0.416640 0.114 Uiso 1 1 calc R U . . .
H72C H 0.304024 0.493158 0.434853 0.114 Uiso 1 1 calc R U . . .
C73 C 0.2264(15) 1.093(2) 0.6018(9) 0.112(6) Uiso 0.467(8) 1 d . U P A 1
H73A H 0.200266 1.158142 0.594047 0.134 Uiso 0.467(8) 1 calc R U P A 1
H73B H 0.256163 1.105919 0.628549 0.134 Uiso 0.467(8) 1 calc R U P A 1
Cl1 Cl 0.1595(4) 0.9919(6) 0.6115(3) 0.100(2) Uiso 0.467(8) 1 d . U P A 1
Cl2 Cl 0.2753(4) 1.0705(7) 0.5691(2) 0.100(3) Uiso 0.467(8) 1 d . U P A 1
C73' C 0.1895(11) 0.9413(15) 0.5903(7) 0.079(5) Uiso 0.533(8) 1 d . U P A 2
H73C H 0.202515 0.870075 0.600220 0.095 Uiso 0.533(8) 1 calc R U P A 2
H73D H 0.151937 0.935264 0.566486 0.095 Uiso 0.533(8) 1 calc R U P A 2
Cl1' Cl 0.1554(3) 1.0114(5) 0.6310(2) 0.0858(19) Uiso 0.533(8) 1 d . U P A 2
Cl2' Cl 0.2639(3) 1.0013(6) 0.5736(2) 0.097(2) Uiso 0.533(8) 1 d . U P A 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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
Co1 N2 1.997(5) . ?
Co1 N1 2.004(5) . ?
Co1 N3 2.021(5) . ?
Co1 N5 2.025(6) . ?
S1 O1 1.437(4) . ?
S1 O2 1.450(4) . ?
S1 N1 1.575(5) . ?
S1 C7 1.780(7) . ?
S2 O3 1.439(4) . ?
S2 O4 1.451(4) . ?
S2 N2 1.590(5) . ?
S2 C14 1.762(7) . ?
N1 C1 1.433(8) . ?
N2 C6 1.401(7) . ?
N3 C32 1.346(8) . ?
N3 C28 1.355(8) . ?
N4 C30 1.348(8) . ?
N4 C34 1.442(8) . ?
N4 C33 1.461(8) . ?
N5 C21 1.336(8) . ?
N5 C25 1.351(8) . ?
N6 C23 1.337(8) . ?
N6 C27 1.441(9) . ?
N6 C26 1.461(8) . ?
C1 C2 1.388(8) . ?
C1 C6 1.426(8) . ?
C2 C3 1.385(9) . ?
C3 C4 1.392(9) . ?
C4 C5 1.389(9) . ?
C5 C6 1.392(9) . ?
C7 C12 1.374(9) . ?
C7 C8 1.390(9) . ?
C8 C9 1.379(9) . ?
C9 C10 1.398(10) . ?
C10 C11 1.371(10) . ?
C10 C13 1.512(10) . ?
C11 C12 1.390(10) . ?
C14 C15 1.389(9) . ?
C14 C19 1.393(9) . ?
C15 C16 1.392(9) . ?
C16 C17 1.394(9) . ?
C17 C18 1.401(9) . ?
C17 C20 1.495(9) . ?
C18 C19 1.373(9) . ?
C21 C22 1.369(9) . ?
C22 C23 1.401(9) . ?
C23 C24 1.415(9) . ?
C24 C25 1.358(9) . ?
C28 C29 1.361(9) . ?
C29 C30 1.412(9) . ?
C30 C31 1.403(9) . ?
C31 C32 1.363(9) . ?
Co2 N8 1.987(5) . ?
Co2 N7 1.998(5) . ?
Co2 N11 2.008(5) . ?
Co2 N9 2.010(5) . ?
S3 O5 1.435(4) . ?
S3 O6 1.445(4) . ?
S3 N7 1.586(5) . ?
S3 C41 1.782(7) . ?
S4 O7 1.440(5) . ?
S4 O8 1.448(4) . ?
S4 N8 1.582(5) . ?
S4 C48 1.771(7) . ?
N7 C35 1.416(7) . ?
N8 C40 1.448(8) . ?
N9 C55 1.348(8) . ?
N9 C59 1.363(7) . ?
N10 C57 1.352(8) . ?
N10 C61 1.444(8) . ?
N10 C60 1.450(8) . ?
N11 C66 1.346(8) . ?
N11 C62 1.354(8) . ?
N12 C64 1.366(8) . ?
N12 C68 1.440(8) . ?
N12 C67 1.461(8) . ?
C35 C36 1.383(8) . ?
C35 C40 1.409(8) . ?
C36 C37 1.396(8) . ?
C37 C38 1.375(9) . ?
C38 C39 1.387(8) . ?
C39 C40 1.385(8) . ?
C41 C46 1.386(8) . ?
C41 C42 1.389(9) . ?
C42 C43 1.373(9) . ?
C43 C44 1.411(9) . ?
C44 C45 1.395(9) . ?
C44 C47 1.488(9) . ?
C45 C46 1.392(9) . ?
C48 C49 1.382(9) . ?
C48 C53 1.392(9) . ?
C49 C50 1.385(10) . ?
C50 C51 1.384(10) . ?
C51 C52 1.404(10) . ?
C51 C54 1.509(10) . ?
C52 C53 1.374(10) . ?
C55 C56 1.370(8) . ?
C56 C57 1.403(8) . ?
C57 C58 1.411(8) . ?
C58 C59 1.356(9) . ?
C62 C63 1.356(9) . ?
C63 C64 1.412(9) . ?
C64 C65 1.408(9) . ?
C65 C66 1.377(9) . ?
O9 C71 1.393(10) . ?
O9 C70 1.429(10) . ?
C69 C70 1.433(12) . ?
C71 C72 1.446(12) . ?
C73 Cl2 1.48(3) . ?
C73 Cl1 1.85(3) . ?
C73' Cl2' 1.72(2) . ?
C73' Cl1' 1.75(2) . ?

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
N2 Co1 N1 81.5(2) . . ?
N2 Co1 N3 119.2(2) . . ?
N1 Co1 N3 112.9(2) . . ?
N2 Co1 N5 118.3(2) . . ?
N1 Co1 N5 118.1(2) . . ?
N3 Co1 N5 105.9(2) . . ?
O1 S1 O2 115.8(3) . . ?
O1 S1 N1 113.7(3) . . ?
O2 S1 N1 105.8(3) . . ?
O1 S1 C7 107.0(3) . . ?
O2 S1 C7 108.2(3) . . ?
N1 S1 C7 105.9(3) . . ?
O3 S2 O4 117.7(3) . . ?
O3 S2 N2 113.5(3) . . ?
O4 S2 N2 104.8(3) . . ?
O3 S2 C14 106.9(3) . . ?
O4 S2 C14 106.2(3) . . ?
N2 S2 C14 107.2(3) . . ?
C1 N1 S1 122.7(4) . . ?
C1 N1 Co1 114.0(4) . . ?
S1 N1 Co1 123.2(3) . . ?
C6 N2 S2 124.4(4) . . ?
C6 N2 Co1 115.0(4) . . ?
S2 N2 Co1 120.5(3) . . ?
C32 N3 C28 115.8(5) . . ?
C32 N3 Co1 122.3(4) . . ?
C28 N3 Co1 121.9(4) . . ?
C30 N4 C34 121.5(5) . . ?
C30 N4 C33 120.4(5) . . ?
C34 N4 C33 117.9(5) . . ?
C21 N5 C25 116.1(6) . . ?
C21 N5 Co1 123.3(5) . . ?
C25 N5 Co1 120.6(4) . . ?
C23 N6 C27 120.6(6) . . ?
C23 N6 C26 121.1(6) . . ?
C27 N6 C26 118.2(6) . . ?
C2 C1 C6 119.9(6) . . ?
C2 C1 N1 125.7(6) . . ?
C6 C1 N1 114.3(5) . . ?
C3 C2 C1 120.9(6) . . ?
C2 C3 C4 119.6(6) . . ?
C5 C4 C3 120.2(6) . . ?
C4 C5 C6 121.2(6) . . ?
C5 C6 N2 126.7(6) . . ?
C5 C6 C1 118.1(6) . . ?
N2 C6 C1 115.2(5) . . ?
C12 C7 C8 120.7(6) . . ?
C12 C7 S1 121.5(6) . . ?
C8 C7 S1 117.8(5) . . ?
C9 C8 C7 119.5(7) . . ?
C8 C9 C10 121.0(7) . . ?
C11 C10 C9 117.8(6) . . ?
C11 C10 C13 122.5(7) . . ?
C9 C10 C13 119.7(7) . . ?
C10 C11 C12 122.5(7) . . ?
C7 C12 C11 118.5(7) . . ?
C15 C14 C19 118.8(6) . . ?
C15 C14 S2 121.8(5) . . ?
C19 C14 S2 119.4(5) . . ?
C14 C15 C16 120.6(6) . . ?
C15 C16 C17 120.6(6) . . ?
C16 C17 C18 118.0(6) . . ?
C16 C17 C20 122.6(6) . . ?
C18 C17 C20 119.3(6) . . ?
C19 C18 C17 121.2(6) . . ?
C18 C19 C14 120.7(6) . . ?
N5 C21 C22 123.2(6) . . ?
C21 C22 C23 121.9(6) . . ?
N6 C23 C22 123.5(6) . . ?
N6 C23 C24 122.7(6) . . ?
C22 C23 C24 113.8(6) . . ?
C25 C24 C23 120.9(7) . . ?
N5 C25 C24 124.0(6) . . ?
N3 C28 C29 124.1(6) . . ?
C28 C29 C30 120.3(6) . . ?
N4 C30 C31 122.3(6) . . ?
N4 C30 C29 122.5(6) . . ?
C31 C30 C29 115.2(6) . . ?
C32 C31 C30 120.9(6) . . ?
N3 C32 C31 123.8(6) . . ?
N8 Co2 N7 82.2(2) . . ?
N8 Co2 N11 118.8(2) . . ?
N7 Co2 N11 112.7(2) . . ?
N8 Co2 N9 115.2(2) . . ?
N7 Co2 N9 117.7(2) . . ?
N11 Co2 N9 108.6(2) . . ?
O5 S3 O6 117.9(3) . . ?
O5 S3 N7 113.2(3) . . ?
O6 S3 N7 104.5(3) . . ?
O5 S3 C41 106.6(3) . . ?
O6 S3 C41 105.5(3) . . ?
N7 S3 C41 108.6(3) . . ?
O7 S4 O8 117.2(3) . . ?
O7 S4 N8 112.8(3) . . ?
O8 S4 N8 104.6(3) . . ?
O7 S4 C48 107.1(3) . . ?
O8 S4 C48 107.0(3) . . ?
N8 S4 C48 107.8(3) . . ?
C35 N7 S3 124.9(4) . . ?
C35 N7 Co2 113.9(4) . . ?
S3 N7 Co2 120.5(3) . . ?
C40 N8 S4 124.5(4) . . ?
C40 N8 Co2 113.9(4) . . ?
S4 N8 Co2 121.2(3) . . ?
C55 N9 C59 115.2(5) . . ?
C55 N9 Co2 120.9(4) . . ?
C59 N9 Co2 123.6(4) . . ?
C57 N10 C61 122.1(5) . . ?
C57 N10 C60 120.3(5) . . ?
C61 N10 C60 117.4(5) . . ?
C66 N11 C62 116.7(6) . . ?
C66 N11 Co2 122.7(4) . . ?
C62 N11 Co2 120.5(4) . . ?
C64 N12 C68 120.9(6) . . ?
C64 N12 C67 119.9(5) . . ?
C68 N12 C67 119.0(5) . . ?
C36 C35 C40 118.6(6) . . ?
C36 C35 N7 125.6(5) . . ?
C40 C35 N7 115.8(5) . . ?
C35 C36 C37 120.3(6) . . ?
C38 C37 C36 120.5(6) . . ?
C37 C38 C39 120.2(6) . . ?
C40 C39 C38 119.5(6) . . ?
C39 C40 C35 120.9(6) . . ?
C39 C40 N8 124.9(6) . . ?
C35 C40 N8 114.2(5) . . ?
C46 C41 C42 120.5(6) . . ?
C46 C41 S3 120.3(5) . . ?
C42 C41 S3 119.2(5) . . ?
C43 C42 C41 119.9(6) . . ?
C42 C43 C44 121.2(6) . . ?
C45 C44 C43 117.8(6) . . ?
C45 C44 C47 121.9(6) . . ?
C43 C44 C47 120.3(6) . . ?
C46 C45 C44 121.2(6) . . ?
C41 C46 C45 119.4(6) . . ?
C49 C48 C53 119.8(7) . . ?
C49 C48 S4 121.3(6) . . ?
C53 C48 S4 118.8(5) . . ?
C48 C49 C50 120.1(7) . . ?
C51 C50 C49 121.5(7) . . ?
C50 C51 C52 117.2(7) . . ?
C50 C51 C54 121.9(7) . . ?
C52 C51 C54 120.8(8) . . ?
C53 C52 C51 122.1(7) . . ?
C52 C53 C48 119.3(7) . . ?
N9 C55 C56 124.2(6) . . ?
C55 C56 C57 120.2(6) . . ?
N10 C57 C56 121.6(6) . . ?
N10 C57 C58 122.5(6) . . ?
C56 C57 C58 115.9(6) . . ?
C59 C58 C57 119.8(6) . . ?
C58 C59 N9 124.6(6) . . ?
N11 C62 C63 123.3(6) . . ?
C62 C63 C64 120.6(6) . . ?
N12 C64 C65 121.7(6) . . ?
N12 C64 C63 122.2(6) . . ?
C65 C64 C63 116.1(6) . . ?
C66 C65 C64 119.3(6) . . ?
N11 C66 C65 123.9(6) . . ?
C71 O9 C70 114.6(6) . . ?
O9 C70 C69 110.1(8) . . ?
O9 C71 C72 112.6(8) . . ?
Cl2 C73 Cl1 117.3(17) . . ?
Cl2' C73' Cl1' 111.5(11) . . ?

_refine_diff_density_max         1.488
_refine_diff_density_min         -1.257
_refine_diff_density_rms         0.131



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ic20765_a
_database_code_depnum_ccdc_archive 'CCDC 2110754'
loop_
_audit_author_name
_audit_author_address
'Gene-Hsiang Lee'
;Instrumentation Centre, College of Science, National Taiwan University
Taiwan
;
_audit_update_record             
;
2021-09-20 deposited with the CCDC.	2022-03-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H39 Co N4 O6 S2'
_chemical_formula_weight         854.85

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.5098(16)
_cell_length_b                   31.080(3)
_cell_length_c                   14.1457(12)
_cell_angle_alpha                90
_cell_angle_beta                 104.583(3)
_cell_angle_gamma                90
_cell_volume                     8301.1(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9962
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      25.07

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_F_000             3552
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.212
_exptl_crystal_size_mid          0.041
_exptl_crystal_size_min          0.025
_exptl_absorpt_coefficient_mu    0.568
_shelx_estimated_absorpt_T_min   0.889
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6534
_exptl_absorpt_correction_T_max  0.8129
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            65123
_diffrn_reflns_av_unetI/netI     0.0744
_diffrn_reflns_av_R_equivalents  0.0941
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.982
_diffrn_reflns_theta_max         25.185
_diffrn_reflns_theta_full        25.185
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             14807
_reflns_number_gt                11666
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'Bruker SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+0.0410P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14807
_refine_ls_number_parameters     1036
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.1092
_refine_ls_R_factor_gt           0.0859
_refine_ls_wR_factor_ref         0.2214
_refine_ls_wR_factor_gt          0.2097
_refine_ls_goodness_of_fit_ref   1.355
_refine_ls_restrained_S_all      1.402
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Co1 Co 0.87735(3) 0.64292(2) 0.51745(5) 0.01810(18) Uani 1 1 d . . . A 1
S1 S 0.83622(6) 0.63328(4) 0.29269(9) 0.0180(3) Uani 1 1 d . . . A 1
S2 S 1.02322(7) 0.63497(4) 0.67416(9) 0.0240(3) Uani 1 1 d . . . A 1
O1 O 0.84673(18) 0.66796(11) 0.2299(2) 0.0261(8) Uani 1 1 d . . . A 1
O2 O 0.77160(17) 0.63553(11) 0.3265(2) 0.0240(8) Uani 1 1 d . . . A 1
O3 O 1.06847(19) 0.59766(11) 0.6915(3) 0.0321(9) Uani 1 1 d . . . A 1
O4 O 0.9684(2) 0.63725(12) 0.7268(3) 0.0326(9) Uani 1 1 d . . . A 1
N1 N 0.89773(19) 0.62943(12) 0.3899(3) 0.0170(8) Uani 1 1 d . . . A 1
N2 N 0.9818(2) 0.64093(12) 0.5618(3) 0.0205(9) Uani 1 1 d . . . A 1
N3 N 0.8137(2) 0.69526(12) 0.5276(3) 0.0195(9) Uani 1 1 d . . . A 1
N4 N 0.7911(2) 0.60852(13) 0.5368(3) 0.0188(9) Uani 1 1 d . . . A 1
C1 C 0.9704(2) 0.63163(14) 0.3915(4) 0.0174(10) Uani 1 1 d . . . A 1
C2 C 0.9980(3) 0.62852(15) 0.3102(4) 0.0232(11) Uani 1 1 d . . . A 1
H2 H 0.967390 0.625648 0.246666 0.028 Uiso 1 1 calc R U . A 1
C3 C 1.0720(3) 0.62967(16) 0.3234(4) 0.0277(12) Uani 1 1 d . . . A 1
H3 H 1.091053 0.627108 0.268157 0.033 Uiso 1 1 calc R U . A 1
C4 C 1.1167(3) 0.63440(16) 0.4138(4) 0.0270(12) Uani 1 1 d . . . A 1
H4 H 1.166471 0.634980 0.421223 0.032 Uiso 1 1 calc R U . A 1
C5 C 1.0895(3) 0.63838(15) 0.4951(4) 0.0247(11) Uani 1 1 d . . . A 1
H5 H 1.120723 0.642189 0.557936 0.030 Uiso 1 1 calc R U . A 1
C6 C 1.0165(2) 0.63681(14) 0.4853(4) 0.0184(10) Uani 1 1 d . . . A 1
C7 C 0.8351(2) 0.58501(15) 0.2262(3) 0.0197(10) Uani 1 1 d . . . A 1
C8 C 0.8589(3) 0.54707(16) 0.2743(4) 0.0273(12) Uani 1 1 d . . . A 1
H8 H 0.880160 0.547119 0.342543 0.033 Uiso 1 1 calc R U . A 1
C9 C 0.8514(3) 0.50892(16) 0.2218(4) 0.0300(13) Uani 1 1 d . . . A 1
H9 H 0.867075 0.482690 0.254645 0.036 Uiso 1 1 calc R U . A 1
C10 C 0.8216(3) 0.50862(18) 0.1232(4) 0.0343(14) Uani 1 1 d . . . A 1
C11 C 0.7982(3) 0.54728(18) 0.0753(4) 0.0350(13) Uani 1 1 d . . . A 1
H11 H 0.777540 0.547112 0.006919 0.042 Uiso 1 1 calc R U . A 1
C12 C 0.8047(3) 0.58588(17) 0.1261(4) 0.0261(12) Uani 1 1 d . . . A 1
H12 H 0.788918 0.612129 0.093403 0.031 Uiso 1 1 calc R U . A 1
C13 C 0.8122(4) 0.4666(2) 0.0659(5) 0.0525(18) Uani 1 1 d . . . A 1
H13A H 0.841038 0.444062 0.105554 0.079 Uiso 1 1 calc R U . A 1
H13B H 0.827353 0.470525 0.005489 0.079 Uiso 1 1 calc R U . A 1
H13C H 0.762262 0.458059 0.049969 0.079 Uiso 1 1 calc R U . A 1
C14 C 1.0795(3) 0.67989(17) 0.7107(3) 0.0238(11) Uani 1 1 d . . . A 1
C15 C 1.1513(3) 0.67384(18) 0.7524(4) 0.0328(13) Uani 1 1 d . . . A 1
H15 H 1.170513 0.645615 0.760943 0.039 Uiso 1 1 calc R U . A 1
C16 C 1.1943(3) 0.70899(19) 0.7812(4) 0.0370(14) Uani 1 1 d . . . A 1
H16 H 1.243342 0.704491 0.809640 0.044 Uiso 1 1 calc R U . A 1
C17 C 1.1689(3) 0.75022(19) 0.7701(4) 0.0320(13) Uani 1 1 d . . . A 1
C18 C 1.0960(3) 0.75613(18) 0.7277(4) 0.0351(14) Uani 1 1 d . . . A 1
H18 H 1.076945 0.784388 0.718408 0.042 Uiso 1 1 calc R U . A 1
C19 C 1.0520(3) 0.72089(17) 0.6994(4) 0.0325(13) Uani 1 1 d . . . A 1
H19 H 1.002728 0.725066 0.672200 0.039 Uiso 1 1 calc R U . A 1
C20 C 1.2175(3) 0.7886(2) 0.8000(5) 0.0447(16) Uani 1 1 d . . . A 1
H20A H 1.232828 0.790120 0.871441 0.067 Uiso 1 1 calc R U . A 1
H20B H 1.192027 0.814997 0.774535 0.067 Uiso 1 1 calc R U . A 1
H20C H 1.258974 0.785433 0.773398 0.067 Uiso 1 1 calc R U . A 1
C21 C 0.7480(3) 0.68135(16) 0.5335(3) 0.0215(11) Uani 1 1 d . . . A 1
C22 C 0.8254(3) 0.73809(15) 0.5278(3) 0.0227(11) Uani 1 1 d . . . A 1
C23 C 0.7723(3) 0.76794(17) 0.5371(4) 0.0294(13) Uani 1 1 d . . . A 1
H23 H 0.782242 0.797901 0.540394 0.035 Uiso 1 1 calc R U . A 1
C24 C 0.7071(3) 0.75355(18) 0.5413(4) 0.0303(13) Uani 1 1 d . . . A 1
H24 H 0.671437 0.773562 0.546374 0.036 Uiso 1 1 calc R U . A 1
C25 C 0.6927(3) 0.70951(17) 0.5382(4) 0.0262(12) Uani 1 1 d . . . A 1
C26 C 0.6237(3) 0.6920(2) 0.5372(4) 0.0327(14) Uani 1 1 d . . . A 1
H26 H 0.586551 0.711143 0.541423 0.039 Uiso 1 1 calc R U . A 1
C27 C 0.6109(3) 0.6501(2) 0.5307(4) 0.0359(14) Uani 1 1 d . . . A 1
H27 H 0.564682 0.639810 0.528207 0.043 Uiso 1 1 calc R U . A 1
C28 C 0.6663(3) 0.62024(18) 0.5275(4) 0.0279(12) Uani 1 1 d . . . A 1
C29 C 0.6551(3) 0.57623(19) 0.5218(4) 0.0341(13) Uani 1 1 d . . . A 1
H29 H 0.608929 0.565022 0.516475 0.041 Uiso 1 1 calc R U . A 1
C30 C 0.7101(3) 0.54900(18) 0.5239(4) 0.0315(13) Uani 1 1 d . . . A 1
H30 H 0.702654 0.518778 0.519972 0.038 Uiso 1 1 calc R U . A 1
C31 C 0.7792(3) 0.56628(17) 0.5322(4) 0.0253(11) Uani 1 1 d . . . A 1
C32 C 0.7347(3) 0.63598(16) 0.5330(4) 0.0225(11) Uani 1 1 d . . . A 1
C33 C 0.8927(3) 0.75468(15) 0.5114(4) 0.0226(11) Uani 1 1 d . . . A 1
C34 C 0.9261(3) 0.73504(16) 0.4466(4) 0.0238(11) Uani 1 1 d . . . A 1
H34 H 0.908045 0.708540 0.417094 0.029 Uiso 1 1 calc R U . A 1
C35 C 0.9845(3) 0.75300(19) 0.4241(4) 0.0353(13) Uani 1 1 d . . . A 1
H35 H 1.006947 0.738696 0.380648 0.042 Uiso 1 1 calc R U . A 1
C36 C 1.0105(3) 0.79209(19) 0.4653(5) 0.0433(16) Uani 1 1 d . . . A 1
H36 H 1.049762 0.805231 0.448398 0.052 Uiso 1 1 calc R U . A 1
C37 C 0.9785(3) 0.81204(19) 0.5319(5) 0.0434(16) Uani 1 1 d . . . A 1
H37 H 0.996821 0.838496 0.561438 0.052 Uiso 1 1 calc R U . A 1
C38 C 0.9205(3) 0.79350(17) 0.5550(4) 0.0348(14) Uani 1 1 d . . . A 1
H38 H 0.899393 0.807146 0.600677 0.042 Uiso 1 1 calc R U . A 1
C39 C 0.8391(3) 0.53627(16) 0.5411(4) 0.0266(12) Uani 1 1 d . . . A 1
C40 C 0.8313(3) 0.49955(17) 0.4827(4) 0.0380(14) Uani 1 1 d . . . A 1
H40 H 0.787703 0.494545 0.435865 0.046 Uiso 1 1 calc R U . A 1
C41 C 0.8859(4) 0.47037(18) 0.4918(5) 0.0424(16) Uani 1 1 d . . . A 1
H41 H 0.880294 0.445730 0.450849 0.051 Uiso 1 1 calc R U . A 1
C42 C 0.9485(4) 0.4774(2) 0.5610(6) 0.0518(18) Uani 1 1 d . . . A 1
H42 H 0.986143 0.457323 0.567887 0.062 Uiso 1 1 calc R U . A 1
C43 C 0.9570(3) 0.51302(19) 0.6200(5) 0.0469(17) Uani 1 1 d . . . A 1
H43 H 1.000216 0.517335 0.668128 0.056 Uiso 1 1 calc R U . A 1
C44 C 0.9032(3) 0.54238(17) 0.6094(4) 0.0318(13) Uani 1 1 d . . . A 1
H44 H 0.909921 0.567320 0.649503 0.038 Uiso 1 1 calc R U . A 1
Co2 Co 0.44101(3) 0.34993(2) 0.19935(5) 0.01815(18) Uani 1 1 d . . . B 1
S3 S 0.39629(6) 0.36221(4) -0.02390(9) 0.0183(3) Uani 1 1 d . . . B 1
S4 S 0.58706(6) 0.35473(4) 0.35319(9) 0.0201(3) Uani 1 1 d . . . B 1
O5 O 0.33248(17) 0.35484(10) 0.0092(3) 0.0236(8) Uani 1 1 d . . . B 1
O6 O 0.41175(18) 0.33048(10) -0.0910(2) 0.0246(8) Uani 1 1 d . . . B 1
O7 O 0.53269(19) 0.34932(11) 0.4056(3) 0.0292(9) Uani 1 1 d . . . B 1
O8 O 0.63157(19) 0.39240(11) 0.3761(2) 0.0272(8) Uani 1 1 d . . . B 1
N5 N 0.4585(2) 0.36709(13) 0.0721(3) 0.0209(9) Uani 1 1 d . . . B 1
N6 N 0.5459(2) 0.35284(12) 0.2403(3) 0.0198(9) Uani 1 1 d . . . B 1
N7 N 0.3540(2) 0.38226(14) 0.2231(3) 0.0241(10) Uani 1 1 d . . . B 1
N8 N 0.3811(2) 0.29578(13) 0.2082(3) 0.0221(9) Uani 1 1 d . . . B 1
C45 C 0.5309(2) 0.36850(14) 0.0720(4) 0.0186(10) Uani 1 1 d . . . B 1
C46 C 0.5558(3) 0.37622(15) -0.0099(4) 0.0226(11) Uani 1 1 d . . . B 1
H46 H 0.523524 0.380649 -0.071683 0.027 Uiso 1 1 calc R U . B 1
C47 C 0.6291(3) 0.37745(16) -0.0006(4) 0.0251(11) Uani 1 1 d . . . B 1
H47 H 0.646594 0.383441 -0.056111 0.030 Uiso 1 1 calc R U . B 1
C48 C 0.6760(3) 0.36995(16) 0.0891(4) 0.0262(12) Uani 1 1 d . . . B 1
H48 H 0.725552 0.370268 0.094643 0.031 Uiso 1 1 calc R U . B 1
C49 C 0.6509(3) 0.36200(15) 0.1708(4) 0.0207(11) Uani 1 1 d . . . B 1
H49 H 0.683422 0.357059 0.232195 0.025 Uiso 1 1 calc R U . B 1
C50 C 0.5783(2) 0.36120(14) 0.1635(4) 0.0172(10) Uani 1 1 d . . . B 1
C51 C 0.3855(3) 0.41236(15) -0.0853(4) 0.0208(11) Uani 1 1 d . . . B 1
C52 C 0.4045(3) 0.45022(16) -0.0349(4) 0.0284(12) Uani 1 1 d . . . B 1
H52 H 0.429357 0.449994 0.032161 0.034 Uiso 1 1 calc R U . B 1
C53 C 0.3861(3) 0.48899(16) -0.0850(4) 0.0327(13) Uani 1 1 d . . . B 1
H53 H 0.399463 0.515313 -0.051216 0.039 Uiso 1 1 calc R U . B 1
C54 C 0.3490(3) 0.49020(16) -0.1822(4) 0.0296(13) Uani 1 1 d . . . B 1
C55 C 0.3322(3) 0.45116(17) -0.2311(4) 0.0280(12) Uani 1 1 d . . . B 1
H55 H 0.307449 0.451303 -0.298132 0.034 Uiso 1 1 calc R U . B 1
C56 C 0.3506(2) 0.41230(16) -0.1843(4) 0.0230(11) Uani 1 1 d . . . B 1
H56 H 0.339643 0.385980 -0.218980 0.028 Uiso 1 1 calc R U . B 1
C57 C 0.3273(3) 0.53221(18) -0.2335(5) 0.0438(16) Uani 1 1 d . . . B 1
H57A H 0.282706 0.541899 -0.220691 0.066 Uiso 1 1 calc R U . B 1
H57B H 0.320898 0.528365 -0.303949 0.066 Uiso 1 1 calc R U . B 1
H57C H 0.364199 0.553781 -0.209287 0.066 Uiso 1 1 calc R U . B 1
C58 C 0.6451(3) 0.30988(16) 0.3824(3) 0.0201(10) Uani 1 1 d . . . B 1
C59 C 0.6178(3) 0.26911(16) 0.3772(4) 0.0265(12) Uani 1 1 d . . . B 1
H59 H 0.568003 0.264755 0.357174 0.032 Uiso 1 1 calc R U . B 1
C60 C 0.6632(3) 0.23418(17) 0.4015(4) 0.0326(13) Uani 1 1 d . . . B 1
H60 H 0.643890 0.206005 0.398709 0.039 Uiso 1 1 calc R U . B 1
C61 C 0.7356(3) 0.23946(18) 0.4295(4) 0.0299(13) Uani 1 1 d . . . B 1
C62 C 0.7624(3) 0.28054(19) 0.4349(4) 0.0373(14) Uani 1 1 d . . . B 1
H62 H 0.812216 0.284767 0.455186 0.045 Uiso 1 1 calc R U . B 1
C63 C 0.7180(3) 0.31599(18) 0.4112(4) 0.0309(13) Uani 1 1 d . . . B 1
H63 H 0.737348 0.344178 0.414632 0.037 Uiso 1 1 calc R U . B 1
C64 C 0.7842(3) 0.2013(2) 0.4548(5) 0.0470(17) Uani 1 1 d . . . B 1
H64A H 0.799364 0.198158 0.525975 0.070 Uiso 1 1 calc R U . B 1
H64B H 0.825725 0.205661 0.428879 0.070 Uiso 1 1 calc R U . B 1
H64C H 0.759030 0.175272 0.426108 0.070 Uiso 1 1 calc R U . B 1
C65 C 0.3004(3) 0.35346(18) 0.2184(4) 0.0275(12) Uani 1 1 d . . . B 1
C66 C 0.3397(3) 0.42396(18) 0.2224(4) 0.0310(13) Uani 1 1 d . . . B 1
C67 C 0.2711(3) 0.4391(2) 0.2173(4) 0.0425(16) Uani 1 1 d . . . B 1
H67 H 0.261939 0.469088 0.216940 0.051 Uiso 1 1 calc R U . B 1
C68 C 0.2173(3) 0.4101(2) 0.2128(4) 0.0460(17) Uani 1 1 d . . . B 1
H68 H 0.170608 0.420219 0.207723 0.055 Uiso 1 1 calc R U . B 1
C69 C 0.2305(3) 0.3663(2) 0.2154(4) 0.0400(15) Uani 1 1 d . . . B 1
C70 C 0.1775(3) 0.3337(3) 0.2177(4) 0.0497(19) Uani 1 1 d . . . B 1
H70 H 0.130673 0.342497 0.216429 0.060 Uiso 1 1 calc R U . B 1
C71 C 0.1925(3) 0.2922(3) 0.2214(4) 0.0465(18) Uani 1 1 d . . . B 1
H71 H 0.157460 0.271606 0.226082 0.056 Uiso 1 1 calc R U . B 1
C72 C 0.2615(3) 0.2784(2) 0.2184(4) 0.0347(15) Uani 1 1 d . . . B 1
C73 C 0.2786(3) 0.2349(2) 0.2199(4) 0.0377(15) Uani 1 1 d . . . B 1
H73 H 0.244943 0.213841 0.227027 0.045 Uiso 1 1 calc R U . B 1
C74 C 0.3439(3) 0.22247(18) 0.2110(4) 0.0334(14) Uani 1 1 d . . . B 1
H74 H 0.354937 0.192743 0.209368 0.040 Uiso 1 1 calc R U . B 1
C75 C 0.3950(3) 0.25354(16) 0.2044(4) 0.0261(12) Uani 1 1 d . . . B 1
C76 C 0.3146(3) 0.30831(18) 0.2149(4) 0.0271(12) Uani 1 1 d . . . B 1
C77 C 0.3972(3) 0.45594(17) 0.2335(4) 0.0348(14) Uani 1 1 d . . . B 1
C78 C 0.4635(3) 0.44977(17) 0.2984(5) 0.0386(15) Uani 1 1 d . . . B 1
H78 H 0.473218 0.423795 0.334719 0.046 Uiso 1 1 calc R U . B 1
C79 C 0.5150(4) 0.4812(2) 0.3100(7) 0.066(2) Uani 1 1 d . . . B 1
H79 H 0.559848 0.477015 0.354499 0.079 Uiso 1 1 calc R U . B 1
C80 C 0.5007(5) 0.5191(2) 0.2559(8) 0.078(3) Uani 1 1 d . . . B 1
H80 H 0.536066 0.540734 0.263885 0.094 Uiso 1 1 calc R U . B 1
C81 C 0.4372(5) 0.5255(2) 0.1924(6) 0.069(3) Uani 1 1 d . . . B 1
H81 H 0.428500 0.551438 0.155980 0.083 Uiso 1 1 calc R U . B 1
C82 C 0.3846(4) 0.4944(2) 0.1798(5) 0.0512(19) Uani 1 1 d . . . B 1
H82 H 0.340030 0.499205 0.134859 0.061 Uiso 1 1 calc R U . B 1
C83 C 0.4623(3) 0.23815(15) 0.1867(4) 0.0248(11) Uani 1 1 d . . . B 1
C84 C 0.4949(3) 0.26002(16) 0.1235(4) 0.0294(12) Uani 1 1 d . . . B 1
H84 H 0.476523 0.286983 0.097112 0.035 Uiso 1 1 calc R U . B 1
C85 C 0.5537(3) 0.24294(19) 0.0987(4) 0.0368(14) Uani 1 1 d . . . B 1
H85 H 0.575245 0.257955 0.055267 0.044 Uiso 1 1 calc R U . B 1
C86 C 0.5808(4) 0.2035(2) 0.1382(5) 0.0504(18) Uani 1 1 d . . . B 1
H86 H 0.620863 0.191328 0.121354 0.061 Uiso 1 1 calc R U . B 1
C87 C 0.5490(4) 0.1819(2) 0.2024(5) 0.0478(17) Uani 1 1 d . . . B 1
H87 H 0.567465 0.155050 0.229586 0.057 Uiso 1 1 calc R U . B 1
C88 C 0.4916(3) 0.19913(17) 0.2261(4) 0.0355(14) Uani 1 1 d . . . B 1
H88 H 0.470883 0.184292 0.270720 0.043 Uiso 1 1 calc R U . B 1
O9 O 0.6603(3) 0.44631(18) 0.5348(4) 0.0748(16) Uiso 1 1 d . U . C 1
H9A H 0.689922 0.427570 0.561445 0.112 Uiso 1 1 calc R U . C 1
C89 C 0.5998(6) 0.4437(3) 0.5731(8) 0.108(3) Uiso 1 1 d . U . C 1
H89A H 0.601085 0.467155 0.619874 0.162 Uiso 1 1 calc R U . C 1
H89B H 0.599691 0.416026 0.606128 0.162 Uiso 1 1 calc R U . C 1
H89C H 0.556827 0.446231 0.519679 0.162 Uiso 1 1 calc R U . C 1
O10 O 1.0369(4) 0.9309(3) 0.5575(6) 0.041(2) Uiso 0.507(4) 1 d . U P D 1
H10 H 1.034045 0.937990 0.499356 0.061 Uiso 0.507(4) 1 calc R U P D 1
C90 C 0.9752(8) 0.9436(4) 0.5837(11) 0.057(4) Uiso 0.507(4) 1 d . U P D 1
H90A H 0.986306 0.949218 0.654116 0.085 Uiso 0.507(4) 1 calc R U P D 1
H90B H 0.939683 0.920720 0.567175 0.085 Uiso 0.507(4) 1 calc R U P D 1
H90C H 0.956483 0.969900 0.548108 0.085 Uiso 0.507(4) 1 calc R U P D 1
O12 O 0.9756(5) 0.5621(3) 0.8611(7) 0.055(3) Uiso 0.507(4) 1 d D . P D 1
H1W H 0.9775(5) 0.5725(3) 0.8848(8) 0.067 Uiso 0.507(4) 1 d DR U P D 1
H2W H 0.9778(5) 0.5962(6) 0.8559(7) 0.067 Uiso 0.507(4) 1 d DR U P D 1
O11 O 0.2274(6) 0.5469(3) 0.2833(8) 0.065(3) Uiso 0.493(4) 1 d . U P D 2
H11A H 0.264818 0.534521 0.313180 0.097 Uiso 0.493(4) 1 calc R U P D 2
C91 C 0.2440(9) 0.5816(5) 0.2325(13) 0.077(5) Uiso 0.493(4) 1 d . U P D 2
H91A H 0.242102 0.608033 0.269360 0.116 Uiso 0.493(4) 1 calc R U P D 2
H91B H 0.209839 0.583430 0.168587 0.116 Uiso 0.493(4) 1 calc R U P D 2
H91C H 0.291763 0.577843 0.223317 0.116 Uiso 0.493(4) 1 calc R U P D 2
O13 O 0.1215(5) 0.5083(3) 0.1581(7) 0.056(3) Uiso 0.493(4) 1 d D U P D 2
H3W H 0.0981(6) 0.5070(3) 0.1550(7) 0.067 Uiso 0.493(4) 1 d DR U P D 2
H4W H 0.1538(7) 0.5250(4) 0.2139(11) 0.067 Uiso 0.493(4) 1 d DR U P D 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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
Co1 N2 1.977(4) . ?
Co1 N1 1.988(4) . ?
Co1 N4 2.070(4) . ?
Co1 N3 2.073(4) . ?
S1 O1 1.444(4) . ?
S1 O2 1.458(3) . ?
S1 N1 1.586(4) . ?
S1 C7 1.768(5) . ?
S2 O3 1.440(4) . ?
S2 O4 1.451(4) . ?
S2 N2 1.602(4) . ?
S2 C14 1.771(5) . ?
N1 C1 1.415(6) . ?
N2 C6 1.420(6) . ?
N3 C22 1.350(6) . ?
N3 C21 1.375(6) . ?
N4 C31 1.332(6) . ?
N4 C32 1.383(6) . ?
C1 C2 1.390(7) . ?
C1 C6 1.412(7) . ?
C2 C3 1.408(7) . ?
C3 C4 1.363(7) . ?
C4 C5 1.389(7) . ?
C5 C6 1.395(7) . ?
C7 C8 1.382(7) . ?
C7 C12 1.391(7) . ?
C8 C9 1.387(7) . ?
C9 C10 1.370(8) . ?
C10 C11 1.398(8) . ?
C10 C13 1.524(7) . ?
C11 C12 1.387(7) . ?
C14 C19 1.377(7) . ?
C14 C15 1.388(7) . ?
C15 C16 1.376(8) . ?
C16 C17 1.369(8) . ?
C17 C18 1.410(8) . ?
C17 C20 1.515(8) . ?
C18 C19 1.387(8) . ?
C21 C25 1.404(7) . ?
C21 C32 1.433(7) . ?
C22 C23 1.421(7) . ?
C22 C33 1.482(7) . ?
C23 C24 1.363(8) . ?
C24 C25 1.396(8) . ?
C25 C26 1.450(8) . ?
C26 C27 1.324(8) . ?
C27 C28 1.434(7) . ?
C28 C29 1.384(8) . ?
C28 C32 1.405(7) . ?
C29 C30 1.362(8) . ?
C30 C31 1.428(7) . ?
C31 C39 1.476(7) . ?
C33 C34 1.392(7) . ?
C33 C38 1.401(7) . ?
C34 C35 1.377(7) . ?
C35 C36 1.387(8) . ?
C36 C37 1.400(9) . ?
C37 C38 1.380(8) . ?
C39 C44 1.388(8) . ?
C39 C40 1.395(8) . ?
C40 C41 1.379(8) . ?
C41 C42 1.376(10) . ?
C42 C43 1.372(9) . ?
C43 C44 1.371(8) . ?
Co2 N6 1.984(4) . ?
Co2 N5 1.988(4) . ?
Co2 N8 2.071(4) . ?
Co2 N7 2.071(4) . ?
S3 O6 1.452(3) . ?
S3 O5 1.454(3) . ?
S3 N5 1.585(4) . ?
S3 C51 1.771(5) . ?
S4 O8 1.445(3) . ?
S4 O7 1.449(4) . ?
S4 N6 1.598(4) . ?
S4 C58 1.778(5) . ?
N5 C45 1.413(6) . ?
N6 C50 1.412(6) . ?
N7 C66 1.325(7) . ?
N7 C65 1.366(6) . ?
N8 C75 1.344(6) . ?
N8 C76 1.381(7) . ?
C45 C46 1.384(7) . ?
C45 C50 1.408(7) . ?
C46 C47 1.404(7) . ?
C47 C48 1.384(7) . ?
C48 C49 1.386(7) . ?
C49 C50 1.394(6) . ?
C51 C52 1.378(7) . ?
C51 C56 1.395(7) . ?
C52 C53 1.398(7) . ?
C53 C54 1.385(8) . ?
C54 C55 1.394(7) . ?
C54 C57 1.502(7) . ?
C55 C56 1.380(7) . ?
C58 C59 1.370(7) . ?
C58 C63 1.391(7) . ?
C59 C60 1.389(7) . ?
C60 C61 1.378(8) . ?
C61 C62 1.375(8) . ?
C61 C64 1.503(7) . ?
C62 C63 1.389(8) . ?
C65 C69 1.411(8) . ?
C65 C76 1.434(8) . ?
C66 C67 1.404(8) . ?
C66 C77 1.477(8) . ?
C67 C68 1.371(9) . ?
C68 C69 1.385(9) . ?
C69 C70 1.452(9) . ?
C70 C71 1.322(10) . ?
C71 C72 1.422(9) . ?
C72 C73 1.393(9) . ?
C72 C76 1.401(7) . ?
C73 C74 1.368(8) . ?
C74 C75 1.407(7) . ?
C75 C83 1.477(8) . ?
C77 C78 1.398(8) . ?
C77 C82 1.405(8) . ?
C78 C79 1.380(8) . ?
C79 C80 1.394(11) . ?
C80 C81 1.348(12) . ?
C81 C82 1.387(11) . ?
C83 C88 1.396(7) . ?
C83 C84 1.397(7) . ?
C84 C85 1.386(8) . ?
C85 C86 1.396(9) . ?
C86 C87 1.395(10) . ?
C87 C88 1.357(9) . ?
O9 C89 1.420(11) . ?
O10 C90 1.404(15) . ?
O11 C91 1.377(18) . ?

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
N2 Co1 N1 81.70(16) . . ?
N2 Co1 N4 138.57(16) . . ?
N1 Co1 N4 111.49(15) . . ?
N2 Co1 N3 126.18(16) . . ?
N1 Co1 N3 119.23(15) . . ?
N4 Co1 N3 82.82(15) . . ?
O1 S1 O2 115.7(2) . . ?
O1 S1 N1 113.3(2) . . ?
O2 S1 N1 104.3(2) . . ?
O1 S1 C7 106.9(2) . . ?
O2 S1 C7 108.6(2) . . ?
N1 S1 C7 107.6(2) . . ?
O3 S2 O4 116.8(2) . . ?
O3 S2 N2 113.3(2) . . ?
O4 S2 N2 104.6(2) . . ?
O3 S2 C14 106.0(2) . . ?
O4 S2 C14 107.1(2) . . ?
N2 S2 C14 108.6(2) . . ?
C1 N1 S1 123.2(3) . . ?
C1 N1 Co1 113.8(3) . . ?
S1 N1 Co1 119.4(2) . . ?
C6 N2 S2 121.9(3) . . ?
C6 N2 Co1 114.3(3) . . ?
S2 N2 Co1 122.7(2) . . ?
C22 N3 C21 118.0(4) . . ?
C22 N3 Co1 132.1(3) . . ?
C21 N3 Co1 109.9(3) . . ?
C31 N4 C32 118.7(4) . . ?
C31 N4 Co1 129.8(3) . . ?
C32 N4 Co1 110.0(3) . . ?
C2 C1 C6 119.8(4) . . ?
C2 C1 N1 125.4(5) . . ?
C6 C1 N1 114.8(4) . . ?
C1 C2 C3 119.1(5) . . ?
C4 C3 C2 121.3(5) . . ?
C3 C4 C5 119.9(5) . . ?
C4 C5 C6 120.5(5) . . ?
C5 C6 C1 119.4(4) . . ?
C5 C6 N2 126.2(5) . . ?
C1 C6 N2 114.4(4) . . ?
C8 C7 C12 121.5(5) . . ?
C8 C7 S1 120.3(4) . . ?
C12 C7 S1 118.1(4) . . ?
C7 C8 C9 119.2(5) . . ?
C10 C9 C8 120.8(5) . . ?
C9 C10 C11 119.4(5) . . ?
C9 C10 C13 120.7(6) . . ?
C11 C10 C13 119.9(6) . . ?
C12 C11 C10 121.1(5) . . ?
C11 C12 C7 118.0(5) . . ?
C19 C14 C15 119.8(5) . . ?
C19 C14 S2 120.0(4) . . ?
C15 C14 S2 120.2(4) . . ?
C16 C15 C14 119.6(5) . . ?
C17 C16 C15 122.2(5) . . ?
C16 C17 C18 117.9(5) . . ?
C16 C17 C20 121.5(5) . . ?
C18 C17 C20 120.6(5) . . ?
C19 C18 C17 120.3(5) . . ?
C14 C19 C18 120.1(5) . . ?
N3 C21 C25 123.1(5) . . ?
N3 C21 C32 118.7(4) . . ?
C25 C21 C32 118.2(5) . . ?
N3 C22 C23 121.1(5) . . ?
N3 C22 C33 119.9(4) . . ?
C23 C22 C33 118.8(5) . . ?
C24 C23 C22 120.0(5) . . ?
C23 C24 C25 120.2(5) . . ?
C24 C25 C21 117.5(5) . . ?
C24 C25 C26 123.2(5) . . ?
C21 C25 C26 119.3(5) . . ?
C27 C26 C25 121.8(5) . . ?
C26 C27 C28 120.6(5) . . ?
C29 C28 C32 118.8(5) . . ?
C29 C28 C27 122.2(5) . . ?
C32 C28 C27 119.0(5) . . ?
C30 C29 C28 120.0(5) . . ?
C29 C30 C31 119.4(5) . . ?
N4 C31 C30 121.6(5) . . ?
N4 C31 C39 119.6(4) . . ?
C30 C31 C39 118.7(5) . . ?
N4 C32 C28 121.5(5) . . ?
N4 C32 C21 117.7(4) . . ?
C28 C32 C21 120.8(4) . . ?
C34 C33 C38 118.2(5) . . ?
C34 C33 C22 122.0(5) . . ?
C38 C33 C22 119.5(5) . . ?
C35 C34 C33 121.8(5) . . ?
C34 C35 C36 119.6(6) . . ?
C35 C36 C37 119.6(6) . . ?
C38 C37 C36 120.3(6) . . ?
C37 C38 C33 120.4(5) . . ?
C44 C39 C40 118.0(5) . . ?
C44 C39 C31 121.9(5) . . ?
C40 C39 C31 120.0(5) . . ?
C41 C40 C39 121.0(6) . . ?
C42 C41 C40 119.2(6) . . ?
C43 C42 C41 120.7(6) . . ?
C44 C43 C42 119.9(6) . . ?
C43 C44 C39 121.1(6) . . ?
N6 Co2 N5 81.50(16) . . ?
N6 Co2 N8 125.17(16) . . ?
N5 Co2 N8 120.09(16) . . ?
N6 Co2 N7 139.28(16) . . ?
N5 Co2 N7 110.56(16) . . ?
N8 Co2 N7 83.47(16) . . ?
O6 S3 O5 116.0(2) . . ?
O6 S3 N5 112.6(2) . . ?
O5 S3 N5 105.8(2) . . ?
O6 S3 C51 107.2(2) . . ?
O5 S3 C51 106.9(2) . . ?
N5 S3 C51 107.9(2) . . ?
O8 S4 O7 117.1(2) . . ?
O8 S4 N6 112.1(2) . . ?
O7 S4 N6 105.0(2) . . ?
O8 S4 C58 105.7(2) . . ?
O7 S4 C58 107.2(2) . . ?
N6 S4 C58 109.5(2) . . ?
C45 N5 S3 123.5(3) . . ?
C45 N5 Co2 114.2(3) . . ?
S3 N5 Co2 118.8(2) . . ?
C50 N6 S4 123.6(3) . . ?
C50 N6 Co2 114.4(3) . . ?
S4 N6 Co2 121.0(2) . . ?
C66 N7 C65 118.9(5) . . ?
C66 N7 Co2 130.8(4) . . ?
C65 N7 Co2 108.9(3) . . ?
C75 N8 C76 118.7(4) . . ?
C75 N8 Co2 131.9(3) . . ?
C76 N8 Co2 109.3(3) . . ?
C46 C45 C50 120.6(4) . . ?
C46 C45 N5 124.6(5) . . ?
C50 C45 N5 114.8(4) . . ?
C45 C46 C47 119.4(5) . . ?
C48 C47 C46 120.2(5) . . ?
C49 C48 C47 120.2(5) . . ?
C48 C49 C50 120.4(5) . . ?
C49 C50 C45 119.1(4) . . ?
C49 C50 N6 126.1(4) . . ?
C45 C50 N6 114.8(4) . . ?
C52 C51 C56 121.4(5) . . ?
C52 C51 S3 121.0(4) . . ?
C56 C51 S3 117.3(4) . . ?
C51 C52 C53 118.2(5) . . ?
C54 C53 C52 122.0(5) . . ?
C53 C54 C55 117.9(5) . . ?
C53 C54 C57 121.1(5) . . ?
C55 C54 C57 121.0(5) . . ?
C56 C55 C54 121.6(5) . . ?
C55 C56 C51 118.8(5) . . ?
C59 C58 C63 119.9(5) . . ?
C59 C58 S4 119.7(4) . . ?
C63 C58 S4 120.4(4) . . ?
C58 C59 C60 119.6(5) . . ?
C61 C60 C59 121.5(5) . . ?
C62 C61 C60 118.4(5) . . ?
C62 C61 C64 120.7(5) . . ?
C60 C61 C64 120.9(5) . . ?
C61 C62 C63 121.2(5) . . ?
C62 C63 C58 119.5(5) . . ?
N7 C65 C69 122.7(5) . . ?
N7 C65 C76 119.4(5) . . ?
C69 C65 C76 117.9(5) . . ?
N7 C66 C67 121.6(5) . . ?
N7 C66 C77 120.3(5) . . ?
C67 C66 C77 118.0(5) . . ?
C68 C67 C66 119.4(6) . . ?
C67 C68 C69 120.7(5) . . ?
C68 C69 C65 116.7(6) . . ?
C68 C69 C70 124.0(6) . . ?
C65 C69 C70 119.4(6) . . ?
C71 C70 C69 122.0(6) . . ?
C70 C71 C72 119.6(6) . . ?
C73 C72 C76 117.9(5) . . ?
C73 C72 C71 121.1(5) . . ?
C76 C72 C71 121.0(6) . . ?
C74 C73 C72 119.9(5) . . ?
C73 C74 C75 120.3(6) . . ?
N8 C75 C74 121.0(5) . . ?
N8 C75 C83 121.3(4) . . ?
C74 C75 C83 117.6(5) . . ?
N8 C76 C72 122.1(5) . . ?
N8 C76 C65 118.1(4) . . ?
C72 C76 C65 119.8(5) . . ?
C78 C77 C82 118.6(6) . . ?
C78 C77 C66 122.0(5) . . ?
C82 C77 C66 119.4(6) . . ?
C79 C78 C77 120.4(6) . . ?
C78 C79 C80 119.6(8) . . ?
C81 C80 C79 120.8(7) . . ?
C80 C81 C82 120.7(7) . . ?
C81 C82 C77 119.9(7) . . ?
C88 C83 C84 118.1(5) . . ?
C88 C83 C75 120.4(5) . . ?
C84 C83 C75 121.2(5) . . ?
C85 C84 C83 121.0(5) . . ?
C84 C85 C86 119.3(6) . . ?
C85 C86 C87 119.8(6) . . ?
C88 C87 C86 120.1(6) . . ?
C87 C88 C83 121.7(6) . . ?

_refine_diff_density_max         1.113
_refine_diff_density_min         -1.266
_refine_diff_density_rms         0.100



