# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2023

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2220494'
loop_
_audit_author_name
_audit_author_address
'Shouvik Chattopadhyay' 'Jadavpur University, kolkata'
_audit_update_record             
;
2023-06-15 deposited with the CCDC.	2023-06-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H65.333 Co3 N4 O14.667'
_chemical_formula_weight         1085.899

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0205(9)
_cell_length_b                   10.3299(9)
_cell_length_c                   13.3685(11)
_cell_angle_alpha                84.973(3)
_cell_angle_beta                 76.844(3)
_cell_angle_gamma                83.308(3)
_cell_volume                     1335.6(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    900
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.071
_cell_measurement_theta_min      1.989


_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_description       block
_exptl_crystal_F_000             569.165
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_coefficient_mu    0.985
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.630
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 QUEST area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37441
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.989
_diffrn_reflns_theta_max         25.071
_diffrn_reflns_theta_full        25.071
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4724
_reflns_number_gt                3998
_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_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_molecular_graphics    
'Ortep-3 for Windows (Farrugia, 1999) and CAMERON (Watkin et al., 1993)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0559P)²+0.8278P] 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         4724
_refine_ls_number_parameters     367
_refine_ls_number_restraints     50
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0363
_refine_ls_wR_factor_ref         0.1122
_refine_ls_wR_factor_gt          0.1010
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.005
_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 1.32768(3) 1.33647(3) -0.32682(2) 0.03830(13) Uani 1 1 d D . . . .
Co2 Co 1.500000 1.500000 -0.500000 0.04007(15) Uani 1 2 d S . P . .
O1 O 1.49283(19) 1.31209(17) -0.43354(13) 0.0426(4) Uani 1 1 d . . . . .
O2 O 1.3528(2) 1.51949(17) -0.36388(14) 0.0442(4) Uani 1 1 d . . . . .
O3 O 1.21482(19) 1.33466(19) -0.42386(14) 0.0466(4) Uani 1 1 d . . . . .
O4 O 1.3321(2) 1.45510(19) -0.55591(14) 0.0494(5) Uani 1 1 d . . . . .
O5 O 1.4332(8) 1.3488(15) -0.2275(4) 0.0501(17) Uani 0.822(5) 1 d D . P A 1
N1 N 1.3169(2) 1.1467(2) -0.29675(18) 0.0443(5) Uani 1 1 d . . . . .
N2 N 1.1568(2) 1.3806(2) -0.22163(18) 0.0484(6) Uani 1 1 d . . . . .
H2 H 1.183436 1.368646 -0.155036 0.058 Uiso 1 1 calc R U . . .
C1 C 1.5943(3) 1.2160(3) -0.4244(2) 0.0438(6) Uani 1 1 d . . . . .
C2 C 1.7322(3) 1.2378(3) -0.4502(3) 0.0634(9) Uani 1 1 d . . . . .
H2A H 1.757764 1.320794 -0.473383 0.076 Uiso 1 1 calc R U . . .
C3 C 1.8321(4) 1.1349(4) -0.4412(3) 0.0771(11) Uani 1 1 d . . . . .
H3 H 1.924728 1.149132 -0.459699 0.092 Uiso 1 1 calc R U . . .
C4 C 1.7959(4) 1.0127(3) -0.4054(3) 0.0724(10) Uani 1 1 d . . . . .
H4 H 1.863277 0.944961 -0.397649 0.087 Uiso 1 1 calc R U . . .
C5 C 1.6595(4) 0.9910(3) -0.3812(3) 0.0612(8) Uani 1 1 d . . . . .
H5 H 1.634924 0.908041 -0.356935 0.073 Uiso 1 1 calc R U . . .
C6 C 1.5575(3) 1.0910(3) -0.3924(2) 0.0474(7) Uani 1 1 d . . . . .
C7 C 1.4102(3) 1.0696(3) -0.3785(2) 0.0547(7) Uani 1 1 d . . . . .
H7A H 1.400206 0.977504 -0.361368 0.066 Uiso 1 1 calc R U . . .
H7B H 1.382198 1.092666 -0.443138 0.066 Uiso 1 1 calc R U . . .
C8 C 1.1781(3) 1.0976(3) -0.2776(2) 0.0565(8) Uani 1 1 d . . . . .
H8A H 1.188801 1.003494 -0.264638 0.068 Uiso 1 1 calc R U . . .
H8B H 1.142592 1.115821 -0.339649 0.068 Uiso 1 1 calc R U . . .
C9 C 1.0727(3) 1.1557(3) -0.1886(3) 0.0594(8) Uani 1 1 d . . . . .
C10 C 1.1213(4) 1.1298(4) -0.0867(2) 0.0732(10) Uani 1 1 d . . . . .
H10A H 1.141384 1.037519 -0.073719 0.110 Uiso 1 1 calc R U . . .
H10B H 1.049947 1.163091 -0.031416 0.110 Uiso 1 1 calc R U . . .
H10C H 1.202679 1.172652 -0.091386 0.110 Uiso 1 1 calc R U . . .
C11 C 0.9397(4) 1.0900(4) -0.1789(4) 0.0873(12) Uani 1 1 d . . . . .
H11A H 0.959149 0.997037 -0.169812 0.131 Uiso 1 1 calc R U . . .
H11B H 0.905136 1.111057 -0.240314 0.131 Uiso 1 1 calc R U . . .
H11C H 0.872039 1.120944 -0.120679 0.131 Uiso 1 1 calc R U . . .
C12 C 1.0399(3) 1.3009(3) -0.2120(3) 0.0595(8) Uani 1 1 d . . . . .
H12A H 1.008025 1.312847 -0.275801 0.071 Uiso 1 1 calc R U . . .
H12B H 0.964872 1.333640 -0.157805 0.071 Uiso 1 1 calc R U . . .
C13 C 1.1045(3) 1.5215(3) -0.2331(3) 0.0637(9) Uani 1 1 d . . . . .
H13A H 1.085800 1.540621 -0.301202 0.076 Uiso 1 1 calc R U . . .
H13B H 1.018746 1.538351 -0.183049 0.076 Uiso 1 1 calc R U . . .
C14 C 1.2047(3) 1.6085(3) -0.2182(2) 0.0553(8) Uani 1 1 d . . . . .
C15 C 1.1795(4) 1.6908(4) -0.1378(3) 0.0759(11) Uani 1 1 d . . . . .
H15 H 1.095298 1.693662 -0.090760 0.091 Uiso 1 1 calc R U . . .
C16 C 1.2771(5) 1.7678(4) -0.1268(3) 0.0796(12) Uani 1 1 d . . . . .
H16 H 1.259606 1.821735 -0.072152 0.096 Uiso 1 1 calc R U . . .
C17 C 1.4012(5) 1.7648(3) -0.1973(3) 0.0756(10) Uani 1 1 d . . . . .
H17 H 1.466971 1.818169 -0.190756 0.091 Uiso 1 1 calc R U . . .
C18 C 1.4288(4) 1.6826(3) -0.2781(3) 0.0615(8) Uani 1 1 d . . . . .
H18 H 1.512787 1.681261 -0.325443 0.074 Uiso 1 1 calc R U . . .
C19 C 1.3319(3) 1.6030(3) -0.2881(2) 0.0460(6) Uani 1 1 d . . . . .
C20 C 1.2356(3) 1.3901(3) -0.5143(2) 0.0445(6) Uani 1 1 d . . . . .
C21 C 1.1317(4) 1.3726(4) -0.5757(3) 0.0661(9) Uani 1 1 d . . . . .
H21A H 1.052959 1.337789 -0.531159 0.099 Uiso 1 1 calc R U . . .
H21B H 1.172044 1.313380 -0.628363 0.099 Uiso 1 1 calc R U . . .
H21C H 1.103636 1.455526 -0.606959 0.099 Uiso 1 1 calc R U . . .
C22A C 1.4859(4) 1.2744(5) -0.1653(3) 0.0552(10) Uani 0.822(5) 1 d D . P A 1
O6A O 1.4637(4) 1.1580(3) -0.1440(2) 0.0785(11) Uani 0.822(5) 1 d D . P A 1
C23A C 1.5841(9) 1.3331(13) -0.1168(9) 0.106(4) Uani 0.822(5) 1 d D . P A 1
H23A H 1.656483 1.365739 -0.169657 0.159 Uiso 0.822(5) 1 calc R U P A 1
H23B H 1.622868 1.267584 -0.073181 0.159 Uiso 0.822(5) 1 calc R U P A 1
H23C H 1.535630 1.403481 -0.076515 0.159 Uiso 0.822(5) 1 calc R U P A 1
O1W O 1.1819(8) 1.4214(8) 0.0008(5) 0.122(2) Uani 0.5 1 d . . P B 3
H1WA H 1.250529 1.463843 -0.001942 0.183 Uiso 0.5 1 d R U P B 3
H1WB H 1.202019 1.347923 0.030478 0.183 Uiso 0.5 1 d R U P B 3
O2W O 1.6194(9) 0.9501(8) -0.0639(6) 0.150(3) Uani 0.5 1 d . . P . .
H2WA H 1.597684 0.879101 -0.055144 0.225 Uiso 0.5 1 d R U P . .
H2WB H 1.600015 0.985871 -0.120434 0.225 Uiso 0.5 1 d R U P . .
O3W O 1.2412(14) 1.2670(14) 0.1497(9) 0.161(5) Uani 0.3333 1 d . U P . .
H3WA H 1.286011 1.199267 0.122272 0.242 Uiso 0.3333 1 d R U P . .
H3WB H 1.236280 1.250977 0.213832 0.242 Uiso 0.3333 1 d R U P . .
H1 H 1.356(7) 1.143(7) -0.246(5) 0.194 Uiso 1 1 d . U . . .
O5A O 1.451(4) 1.345(9) -0.2392(17) 0.058(9) Uani 0.178(5) 1 d D . P A 2
O6B O 1.3274(15) 1.3608(18) -0.0804(10) 0.091(6) Uani 0.178(5) 1 d D . P A 2
C22B C 1.4396(18) 1.353(2) -0.1449(12) 0.064(5) Uani 0.178(5) 1 d D . P A 2
C23B C 1.570(3) 1.378(6) -0.114(3) 0.098(17) Uani 0.178(5) 1 d D . P A 2
H23D H 1.644970 1.318220 -0.146902 0.147 Uiso 0.178(5) 1 calc R U P A 2
H23E H 1.558026 1.364604 -0.040866 0.147 Uiso 0.178(5) 1 calc R U P A 2
H23F H 1.590183 1.465837 -0.135453 0.147 Uiso 0.178(5) 1 calc R 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 O5 1.897(4) . ?
Co1 O5A 1.900(16) . ?
Co1 O3 1.9077(19) . ?
Co1 O1 1.9310(18) . ?
Co1 O2 1.9425(18) . ?
Co1 N1 1.977(2) . ?
Co1 N2 1.988(2) . ?
Co2 O1 2.0648(17) . ?
Co2 O1 2.0649(17) 2_884 ?
Co2 O2 2.0738(18) 2_884 ?
Co2 O2 2.0738(18) . ?
Co2 O4 2.102(2) . ?
Co2 O4 2.102(2) 2_884 ?
O1 C1 1.355(3) . ?
O2 C19 1.352(3) . ?
O3 C20 1.274(3) . ?
O4 C20 1.240(3) . ?
O5 C22A 1.246(11) . ?
N1 C7 1.489(4) . ?
N1 C8 1.496(4) . ?
N1 H1 0.85(7) . ?
N2 C12 1.484(4) . ?
N2 C13 1.495(4) . ?
N2 H2 0.9800 . ?
C1 C2 1.386(4) . ?
C1 C6 1.389(4) . ?
C2 C3 1.390(5) . ?
C2 H2A 0.9300 . ?
C3 C4 1.369(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.371(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.390(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.485(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.516(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C12 1.518(4) . ?
C9 C10 1.539(5) . ?
C9 C11 1.540(5) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.479(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.389(5) . ?
C14 C19 1.397(4) . ?
C15 C16 1.370(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.378(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.392(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.379(4) . ?
C18 H18 0.9300 . ?
C20 C21 1.500(4) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22A O6A 1.245(5) . ?
C22A C23A 1.502(7) . ?
C23A H23A 0.9600 . ?
C23A H23B 0.9600 . ?
C23A H23C 0.9600 . ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8500 . ?
O2W H2WA 0.7808 . ?
O2W H2WB 0.8638 . ?
O3W H3WA 0.8500 . ?
O3W H3WB 0.8500 . ?
O5A C22B 1.249(19) . ?
O6B C22B 1.250(15) . ?
C22B C23B 1.511(17) . ?
C23B H23D 0.9600 . ?
C23B H23E 0.9600 . ?
C23B H23F 0.9600 . ?

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
O5 Co1 O3 176.2(5) . . ?
O5A Co1 O3 175.1(13) . . ?
O5 Co1 O1 91.1(3) . . ?
O5A Co1 O1 84.8(11) . . ?
O3 Co1 O1 91.20(8) . . ?
O5 Co1 O2 86.0(4) . . ?
O5A Co1 O2 85(2) . . ?
O3 Co1 O2 91.36(8) . . ?
O1 Co1 O2 82.17(8) . . ?
O5 Co1 N1 93.6(5) . . ?
O5A Co1 N1 94(3) . . ?
O3 Co1 N1 89.30(9) . . ?
O1 Co1 N1 93.16(8) . . ?
O2 Co1 N1 175.29(8) . . ?
O5 Co1 N2 89.5(3) . . ?
O5A Co1 N2 95.8(13) . . ?
O3 Co1 N2 87.93(9) . . ?
O1 Co1 N2 174.21(8) . . ?
O2 Co1 N2 92.12(9) . . ?
N1 Co1 N2 92.56(10) . . ?
O1 Co2 O1 180.0 . 2_884 ?
O1 Co2 O2 104.08(7) . 2_884 ?
O1 Co2 O2 75.92(7) 2_884 2_884 ?
O1 Co2 O2 75.92(7) . . ?
O1 Co2 O2 104.08(7) 2_884 . ?
O2 Co2 O2 180.00(11) 2_884 . ?
O1 Co2 O4 83.33(7) . . ?
O1 Co2 O4 96.68(7) 2_884 . ?
O2 Co2 O4 97.05(8) 2_884 . ?
O2 Co2 O4 82.95(8) . . ?
O1 Co2 O4 96.67(7) . 2_884 ?
O1 Co2 O4 83.32(7) 2_884 2_884 ?
O2 Co2 O4 82.95(8) 2_884 2_884 ?
O2 Co2 O4 97.05(8) . 2_884 ?
O4 Co2 O4 180.00(9) . 2_884 ?
C1 O1 Co1 121.70(15) . . ?
C1 O1 Co2 131.30(16) . . ?
Co1 O1 Co2 99.95(8) . . ?
C19 O2 Co1 118.83(16) . . ?
C19 O2 Co2 132.69(17) . . ?
Co1 O2 Co2 99.26(8) . . ?
C20 O3 Co1 126.10(18) . . ?
C20 O4 Co2 130.10(18) . . ?
C22A O5 Co1 137.9(10) . . ?
C7 N1 C8 107.5(2) . . ?
C7 N1 Co1 111.73(17) . . ?
C8 N1 Co1 117.71(18) . . ?
C7 N1 H1 107(5) . . ?
C8 N1 H1 118(5) . . ?
Co1 N1 H1 94(5) . . ?
C12 N2 C13 108.4(2) . . ?
C12 N2 Co1 118.14(19) . . ?
C13 N2 Co1 111.55(18) . . ?
C12 N2 H2 106.0 . . ?
C13 N2 H2 106.0 . . ?
Co1 N2 H2 106.0 . . ?
O1 C1 C2 122.1(2) . . ?
O1 C1 C6 118.1(2) . . ?
C2 C1 C6 119.7(3) . . ?
C1 C2 C3 119.6(3) . . ?
C1 C2 H2A 120.2 . . ?
C3 C2 H2A 120.2 . . ?
C4 C3 C2 120.8(3) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 119.4(3) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C4 C5 C6 121.1(3) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C1 C6 C5 119.2(3) . . ?
C1 C6 C7 117.5(3) . . ?
C5 C6 C7 123.1(3) . . ?
C6 C7 N1 113.4(2) . . ?
C6 C7 H7A 108.9 . . ?
N1 C7 H7A 108.9 . . ?
C6 C7 H7B 108.9 . . ?
N1 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
N1 C8 C9 114.9(3) . . ?
N1 C8 H8A 108.5 . . ?
C9 C8 H8A 108.5 . . ?
N1 C8 H8B 108.5 . . ?
C9 C8 H8B 108.5 . . ?
H8A C8 H8B 107.5 . . ?
C8 C9 C12 110.1(3) . . ?
C8 C9 C10 111.7(3) . . ?
C12 C9 C10 111.1(3) . . ?
C8 C9 C11 107.1(3) . . ?
C12 C9 C11 107.6(3) . . ?
C10 C9 C11 109.0(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 C9 114.9(3) . . ?
N2 C12 H12A 108.5 . . ?
C9 C12 H12A 108.5 . . ?
N2 C12 H12B 108.5 . . ?
C9 C12 H12B 108.5 . . ?
H12A C12 H12B 107.5 . . ?
C14 C13 N2 111.8(3) . . ?
C14 C13 H13A 109.2 . . ?
N2 C13 H13A 109.2 . . ?
C14 C13 H13B 109.2 . . ?
N2 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C15 C14 C19 119.5(3) . . ?
C15 C14 C13 123.4(3) . . ?
C19 C14 C13 117.0(3) . . ?
C16 C15 C14 121.0(4) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 C17 119.5(3) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C16 C17 C18 120.5(4) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C19 C18 C17 120.1(3) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
O2 C19 C18 123.1(3) . . ?
O2 C19 C14 117.4(3) . . ?
C18 C19 C14 119.4(3) . . ?
O4 C20 O3 126.9(3) . . ?
O4 C20 C21 117.6(3) . . ?
O3 C20 C21 115.6(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O6A C22A O5 124.4(6) . . ?
O6A C22A C23A 120.2(6) . . ?
O5 C22A C23A 115.5(7) . . ?
C22A C23A H23A 109.5 . . ?
C22A C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
C22A C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
H1WA O1W H1WB 104.5 . . ?
H2WA O2W H2WB 109.5 . . ?
H3WA O3W H3WB 104.5 . . ?
C22B O5A Co1 136(2) . . ?
O5A C22B O6B 124(2) . . ?
O5A C22B C23B 115(2) . . ?
O6B C22B C23B 120.0(18) . . ?
C22B C23B H23D 109.5 . . ?
C22B C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
C22B C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O6A 0.85(7) 1.95(7) 2.792(4) 170(7) .
N2 H2 O1W 0.98 2.20 3.109(7) 154.6 .
N2 H2 O6B 0.98 1.92 2.802(15) 147.9 .
C2 H2A O4 0.93 2.42 3.167(4) 137.8 2_884
C18 H18 O4 0.93 2.38 3.166(4) 141.8 2_884
O1W H1WB O3W 0.85 1.84 2.573(14) 144.2 .
O2W H2WA O3W 0.78 2.31 2.699(16) 112.1 2_875
O2W H2WB O6A 0.86 2.16 2.787(8) 129.4 .
O3W H3WA O2W 0.85 1.85 2.699(16) 178.8 2_875
N1 H1 O5 0.85(7) 2.40(7) 2.824(11) 112(6) .
N1 H1 O6A 0.85(7) 1.95(7) 2.792(4) 170(7) .
N1 H1 O5A 0.85(7) 2.41(10) 2.83(6) 111(6) .

_refine_diff_density_max         0.428
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.058


# start Validation Reply Form
_vrf_PLAT420_1                   
;
PROBLEM: D-H Bond Without Acceptor O1W --H1WA . Please Check 
RESPONSE: no acceptor found
;
# end Validation Reply Form

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2220495'
loop_
_audit_author_name
_audit_author_address
'Shouvik Chattopadhyay' 'Jadavpur University, kolkata'
_audit_update_record             
;
2023-06-15 deposited with the CCDC.	2023-06-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58.04 H69.59 Cl1.59 Co3 N4 O16.78 S1.59'
_chemical_formula_weight         1375.85

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'
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'
Co Co 0.3494 0.9721 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.9231(19)
_cell_length_b                   11.509(2)
_cell_length_c                   14.553(3)
_cell_angle_alpha                108.557(4)
_cell_angle_beta                 108.745(4)
_cell_angle_gamma                95.445(4)
_cell_volume                     1602.3(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    900
_cell_measurement_theta_min      1.985
_cell_measurement_theta_max      25.956
_cell_measurement_temperature    273(2)

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_F_000             713.6
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.9
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.4
_exptl_absorpt_coefficient_mu    0.954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.508
_exptl_absorpt_correction_T_max  0.683
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 QUEST area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36877
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.985
_diffrn_reflns_theta_max         25.956
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6273
_reflns_number_gt                4106
_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       'SMART (Bruker, 2000)'
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    
'Ortep-3 for Windows (Farrugia, 1999) and CAMERON (Watkin et al., 1993)'
_computing_publication_material  'PLATON (Spek, 2003)'
_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)+(0.0773P)²+3.1452P] 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         6172
_refine_ls_number_parameters     424
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.1024
_refine_ls_R_factor_gt           0.0611
_refine_ls_wR_factor_ref         0.1893
_refine_ls_wR_factor_gt          0.1527
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.086
_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
Co2 Co 1.000000 0.500000 0.500000 0.0466(3) Uani 1 2 d S . P . .
Co1 Co 0.76672(6) 0.54550(6) 0.33778(5) 0.0479(2) Uani 1 1 d . . . . .
O1 O 0.7958(3) 0.4517(3) 0.4289(2) 0.0506(8) Uani 1 1 d . . . . .
O2 O 0.9557(3) 0.5573(3) 0.3730(2) 0.0527(8) Uani 1 1 d . . . . .
O3 O 0.7961(3) 0.6978(3) 0.4506(3) 0.0541(8) Uani 1 1 d . . . . .
O4 O 0.9674(3) 0.6755(3) 0.5760(3) 0.0573(9) Uani 1 1 d . . . . .
N1 N 0.5741(4) 0.5234(4) 0.3107(3) 0.0525(10) Uani 1 1 d . . . . .
N2 N 0.7563(4) 0.6432(4) 0.2464(3) 0.0567(11) Uani 1 1 d . . . . .
C1 C 0.7068(5) 0.3518(5) 0.4166(4) 0.0556(12) Uani 1 1 d . . . . .
C2 C 0.7448(6) 0.2447(6) 0.4305(6) 0.0786(18) Uani 1 1 d . . . . .
H2 H 0.833522 0.240051 0.448967 0.094 Uiso 1 1 calc R U . . .
C3 C 0.6505(8) 0.1451(7) 0.4167(7) 0.106(3) Uani 1 1 d . . . . .
H3 H 0.676395 0.074307 0.427331 0.127 Uiso 1 1 calc R U . . .
C4 C 0.5187(8) 0.1498(7) 0.3873(7) 0.108(3) Uani 1 1 d . . . . .
H4 H 0.455541 0.081356 0.375929 0.130 Uiso 1 1 calc R U . . .
C5 C 0.4809(6) 0.2554(7) 0.3749(5) 0.085(2) Uani 1 1 d . . . . .
H5 H 0.391697 0.258111 0.355448 0.103 Uiso 1 1 calc R U . . .
C6 C 0.5735(5) 0.3592(5) 0.3908(4) 0.0603(13) Uani 1 1 d . . . . .
C7 C 0.5388(5) 0.4798(6) 0.3881(4) 0.0634(14) Uani 1 1 d . . . . .
H7A H 0.583571 0.544183 0.457197 0.076 Uiso 1 1 calc R U . . .
H7B H 0.444166 0.471191 0.371511 0.076 Uiso 1 1 calc R U . . .
C8 C 0.5121(5) 0.6334(6) 0.3062(4) 0.0642(14) Uani 1 1 d . . . . .
H8A H 0.550902 0.700363 0.374493 0.077 Uiso 1 1 calc R U . . .
H8B H 0.418292 0.608519 0.291286 0.077 Uiso 1 1 calc R U . . .
C9 C 0.5280(5) 0.6848(6) 0.2252(4) 0.0671(15) Uani 1 1 d . . . . .
C10 C 0.4649(6) 0.5866(7) 0.1131(5) 0.086(2) Uani 1 1 d . . . . .
H10A H 0.373620 0.553672 0.098176 0.129 Uiso 1 1 calc R U . . .
H10B H 0.470312 0.625456 0.064670 0.129 Uiso 1 1 calc R U . . .
H10C H 0.511351 0.519548 0.106493 0.129 Uiso 1 1 calc R U . . .
C11 C 0.4556(7) 0.7952(7) 0.2327(6) 0.097(2) Uani 1 1 d . . . . .
H11A H 0.363398 0.764243 0.216229 0.145 Uiso 1 1 calc R U . . .
H11B H 0.494024 0.857157 0.302303 0.145 Uiso 1 1 calc R U . . .
H11C H 0.464673 0.832402 0.184143 0.145 Uiso 1 1 calc R U . . .
C12 C 0.6731(6) 0.7396(6) 0.2520(4) 0.0689(15) Uani 1 1 d . . . . .
H12A H 0.678949 0.780452 0.204132 0.083 Uiso 1 1 calc R U . . .
H12B H 0.708766 0.803079 0.321955 0.083 Uiso 1 1 calc R U . . .
C13 C 0.8896(6) 0.7059(6) 0.2589(5) 0.0751(17) Uani 1 1 d . . . . .
H13A H 0.934261 0.765571 0.330033 0.090 Uiso 1 1 calc R U . . .
H13B H 0.879168 0.752162 0.212611 0.090 Uiso 1 1 calc R U . . .
C14 C 0.9737(5) 0.6135(6) 0.2350(4) 0.0659(15) Uani 1 1 d . . . . .
C15 C 1.0213(6) 0.5974(7) 0.1536(5) 0.0810(18) Uani 1 1 d . . . . .
H15 H 0.995397 0.640617 0.108924 0.097 Uiso 1 1 calc R U . . .
C16 C 1.1059(6) 0.5181(8) 0.1398(5) 0.087(2) Uani 1 1 d . . . . .
H16 H 1.135494 0.506039 0.084924 0.104 Uiso 1 1 calc R U . . .
C17 C 1.1467(5) 0.4563(7) 0.2078(5) 0.0788(18) Uani 1 1 d . . . . .
H17 H 1.206843 0.405530 0.200098 0.095 Uiso 1 1 calc R U . . .
C18 C 1.0990(5) 0.4689(6) 0.2878(4) 0.0652(14) Uani 1 1 d . . . . .
H18 H 1.126790 0.426644 0.333032 0.078 Uiso 1 1 calc R U . . .
C19 C 1.0093(5) 0.5456(5) 0.2993(4) 0.0570(13) Uani 1 1 d . . . . .
C20 C 0.8835(4) 0.7335(5) 0.5442(4) 0.0510(11) Uani 1 1 d . . . . .
C21 C 0.8765(5) 0.8538(5) 0.6201(4) 0.0617(14) Uani 1 1 d . . . . .
C22 C 0.8139(7) 0.9416(6) 0.5889(6) 0.0803(17) Uani 1 1 d . . . . .
H22 H 0.774855 0.927101 0.518204 0.096 Uiso 1 1 calc R U . . .
C23 C 0.8092(8) 1.0503(7) 0.6622(8) 0.100(2) Uani 1 1 d . . . . .
H23 H 0.769360 1.109573 0.639931 0.120 Uiso 1 1 calc R U . . .
C24 C 0.8605(8) 1.0724(8) 0.7640(8) 0.121(3) Uani 1 1 d . . . . .
H24 H 0.855965 1.145938 0.812280 0.145 Uiso 1 1 calc R U . . .
C25 C 0.9203(10) 0.9851(9) 0.7971(7) 0.132(3) Uani 1 1 d . U . . .
H25 H 0.952976 0.998007 0.867815 0.158 Uiso 1 1 calc R U . . .
C26 C 0.9318(8) 0.8785(7) 0.7253(5) 0.106(3) Uani 1 1 d . U . . .
H26 H 0.977436 0.822732 0.748562 0.127 Uiso 1 1 calc R U . . .
O5 O 0.7187(4) 0.3987(3) 0.2112(3) 0.0638(10) Uani 1 1 d D . . . .
S1 S 0.77482(16) 0.27790(17) 0.19569(13) 0.0630(6) Uani 0.797(4) 1 d . . P A 1
C27 C 0.6400(9) 0.1502(8) 0.1534(8) 0.097(3) Uani 0.797(4) 1 d . . P A 1
H27A H 0.671023 0.073460 0.142868 0.146 Uiso 0.797(4) 1 calc R U P A 1
H27B H 0.601233 0.162404 0.205375 0.146 Uiso 0.797(4) 1 calc R U P A 1
H27C H 0.574693 0.145408 0.088910 0.146 Uiso 0.797(4) 1 calc R U P A 1
C28 C 0.8016(14) 0.2586(13) 0.0744(9) 0.087(4) Uani 0.797(4) 1 d . . P A 1
H28A H 0.837084 0.185399 0.054932 0.131 Uiso 0.797(4) 1 calc R U P A 1
H28B H 0.718777 0.248967 0.019996 0.131 Uiso 0.797(4) 1 calc R U P A 1
H28C H 0.862839 0.331347 0.084587 0.131 Uiso 0.797(4) 1 calc R U P A 1
O91 O 0.5296(19) 0.3269(19) 0.1329(16) 0.076(6) Uiso 0.203(4) 1 d D . P A 2
C92 C 0.6439(19) 0.315(2) 0.1333(17) 0.066(7) Uiso 0.203(4) 1 d D . P A 2
C93 C 0.692(3) 0.231(2) 0.0737(19) 0.052(6) Uiso 0.203(4) 1 d . . P A 2
C96 C 0.768(4) 0.054(3) -0.054(3) 0.088(10) Uiso 0.203(4) 1 d . . P A 2
H96 H 0.797740 -0.008968 -0.093808 0.106 Uiso 0.203(4) 1 calc R U P A 2
C94 C 0.603(3) 0.124(3) 0.004(3) 0.083(9) Uiso 0.203(4) 1 d . . P A 2
H94 H 0.517366 0.109936 0.002830 0.100 Uiso 0.203(4) 1 calc R U P A 2
C97 C 0.851(4) 0.156(4) 0.010(3) 0.105(12) Uiso 0.203(4) 1 d . . P A 2
H97 H 0.932209 0.184072 0.007039 0.126 Uiso 0.203(4) 1 calc R U P A 2
C95 C 0.641(4) 0.035(4) -0.067(3) 0.096(11) Uiso 0.203(4) 1 d . . P A 2
H95 H 0.580029 -0.035141 -0.120504 0.116 Uiso 0.203(4) 1 calc R U P A 2
C98 C 0.805(5) 0.219(4) 0.083(4) 0.061(12) Uiso 0.203(4) 1 d . . P A 2
H98 H 0.868301 0.257399 0.150461 0.073 Uiso 0.203(4) 1 calc R U P A 2
Cl1 Cl 0.2912(2) 0.2134(2) 0.02432(17) 0.0936(8) Uani 0.797(4) 1 d . . P A .
O11 O 0.2368(14) 0.0926(12) 0.0129(10) 0.242(7) Uani 0.797(4) 1 d . . P . .
O12 O 0.3734(11) 0.1839(10) -0.0315(7) 0.170(4) Uani 0.797(4) 1 d . . P . .
O13 O 0.2160(13) 0.2737(12) -0.0165(7) 0.266(9) Uani 0.797(4) 1 d . . P . .
O14 O 0.3674(6) 0.2860(6) 0.1311(5) 0.105(2) Uani 0.797(4) 1 d . . P . .
H1N H 0.526(8) 0.454(7) 0.246(7) 0.126 Uiso 1 1 d . U . . .
H2N H 0.719(8) 0.583(7) 0.186(6) 0.126 Uiso 1 1 d . 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
Co2 O1 2.067(3) . ?
Co2 O1 2.067(3) 2_766 ?
Co2 O2 2.085(3) 2_766 ?
Co2 O2 2.085(3) . ?
Co2 O4 2.097(3) . ?
Co2 O4 2.097(3) 2_766 ?
Co1 O3 1.895(3) . ?
Co1 O1 1.932(3) . ?
Co1 O5 1.937(4) . ?
Co1 O2 1.941(3) . ?
Co1 N2 1.981(4) . ?
Co1 N1 1.987(4) . ?
O1 C1 1.357(6) . ?
O2 C19 1.355(6) . ?
O3 C20 1.292(5) . ?
O4 C20 1.241(5) . ?
N1 C8 1.500(6) . ?
N1 C7 1.507(7) . ?
N2 C13 1.490(7) . ?
N2 C12 1.497(7) . ?
C1 C2 1.391(8) . ?
C1 C6 1.400(7) . ?
C2 C3 1.383(9) . ?
C3 C4 1.375(10) . ?
C4 C5 1.366(10) . ?
C5 C6 1.396(8) . ?
C6 C7 1.482(8) . ?
C8 C9 1.526(8) . ?
C9 C12 1.523(8) . ?
C9 C10 1.539(8) . ?
C9 C11 1.551(8) . ?
C13 C14 1.500(8) . ?
C14 C19 1.387(7) . ?
C14 C15 1.408(8) . ?
C15 C16 1.375(9) . ?
C16 C17 1.381(9) . ?
C17 C18 1.395(8) . ?
C18 C19 1.394(7) . ?
C20 C21 1.498(7) . ?
C21 C26 1.373(9) . ?
C21 C22 1.384(8) . ?
C22 C23 1.380(9) . ?
C23 C24 1.332(12) . ?
C24 C25 1.377(12) . ?
C25 C26 1.383(10) . ?
O5 C92 1.198(17) . ?
O5 S1 1.552(4) . ?
S1 C27 1.772(9) . ?
S1 C28 1.829(12) . ?
O91 C92 1.266(17) . ?
O91 O14 1.78(2) . ?
C92 C93 1.35(3) . ?
C93 C98 1.23(6) . ?
C93 C94 1.36(4) . ?
C96 C97 1.28(5) . ?
C96 C95 1.32(5) . ?
C94 C95 1.41(5) . ?
C97 C98 1.35(6) . ?
Cl1 O13 1.251(9) . ?
Cl1 O12 1.390(9) . ?
Cl1 O11 1.395(12) . ?
Cl1 O14 1.420(6) . ?

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
O1 Co2 O1 180.0 . 2_766 ?
O1 Co2 O2 105.36(13) . 2_766 ?
O1 Co2 O2 74.63(12) 2_766 2_766 ?
O1 Co2 O2 74.64(12) . . ?
O1 Co2 O2 105.37(13) 2_766 . ?
O2 Co2 O2 180.0 2_766 . ?
O1 Co2 O4 83.76(13) . . ?
O1 Co2 O4 96.24(13) 2_766 . ?
O2 Co2 O4 96.46(13) 2_766 . ?
O2 Co2 O4 83.54(13) . . ?
O1 Co2 O4 96.24(13) . 2_766 ?
O1 Co2 O4 83.76(13) 2_766 2_766 ?
O2 Co2 O4 83.54(13) 2_766 2_766 ?
O2 Co2 O4 96.46(13) . 2_766 ?
O4 Co2 O4 180.0 . 2_766 ?
O3 Co1 O1 91.75(14) . . ?
O3 Co1 O5 172.21(14) . . ?
O1 Co1 O5 94.54(15) . . ?
O3 Co1 O2 91.62(14) . . ?
O1 Co1 O2 81.08(13) . . ?
O5 Co1 O2 93.89(14) . . ?
O3 Co1 N2 88.67(17) . . ?
O1 Co1 N2 174.17(15) . . ?
O5 Co1 N2 85.55(18) . . ?
O2 Co1 N2 93.09(16) . . ?
O3 Co1 N1 88.58(16) . . ?
O1 Co1 N1 93.21(15) . . ?
O5 Co1 N1 86.47(16) . . ?
O2 Co1 N1 174.29(16) . . ?
N2 Co1 N1 92.61(17) . . ?
C1 O1 Co1 124.5(3) . . ?
C1 O1 Co2 130.9(3) . . ?
Co1 O1 Co2 100.90(14) . . ?
C19 O2 Co1 120.7(3) . . ?
C19 O2 Co2 132.1(3) . . ?
Co1 O2 Co2 99.96(14) . . ?
C20 O3 Co1 127.0(3) . . ?
C20 O4 Co2 130.7(3) . . ?
C8 N1 C7 107.0(4) . . ?
C8 N1 Co1 117.8(3) . . ?
C7 N1 Co1 112.1(3) . . ?
C13 N2 C12 107.4(5) . . ?
C13 N2 Co1 112.4(3) . . ?
C12 N2 Co1 118.3(3) . . ?
O1 C1 C2 121.9(5) . . ?
O1 C1 C6 118.3(5) . . ?
C2 C1 C6 119.8(5) . . ?
C3 C2 C1 119.8(6) . . ?
C4 C3 C2 120.7(7) . . ?
C5 C4 C3 119.8(6) . . ?
C4 C5 C6 121.3(6) . . ?
C5 C6 C1 118.5(6) . . ?
C5 C6 C7 123.1(5) . . ?
C1 C6 C7 118.2(5) . . ?
C6 C7 N1 114.7(4) . . ?
N1 C8 C9 114.8(4) . . ?
C12 C9 C8 110.9(4) . . ?
C12 C9 C10 111.1(5) . . ?
C8 C9 C10 112.7(5) . . ?
C12 C9 C11 107.0(5) . . ?
C8 C9 C11 106.2(5) . . ?
C10 C9 C11 108.6(5) . . ?
N2 C12 C9 113.4(5) . . ?
N2 C13 C14 112.1(5) . . ?
C19 C14 C15 119.6(5) . . ?
C19 C14 C13 117.7(5) . . ?
C15 C14 C13 122.7(5) . . ?
C16 C15 C14 120.4(6) . . ?
C15 C16 C17 119.6(5) . . ?
C16 C17 C18 121.1(6) . . ?
C17 C18 C19 119.2(6) . . ?
O2 C19 C14 118.3(4) . . ?
O2 C19 C18 121.7(5) . . ?
C14 C19 C18 120.0(5) . . ?
O4 C20 O3 125.9(4) . . ?
O4 C20 C21 118.6(4) . . ?
O3 C20 C21 115.4(4) . . ?
C26 C21 C22 117.8(6) . . ?
C26 C21 C20 119.4(5) . . ?
C22 C21 C20 122.7(5) . . ?
C23 C22 C21 120.4(7) . . ?
C24 C23 C22 121.4(7) . . ?
C23 C24 C25 119.4(7) . . ?
C24 C25 C26 120.0(8) . . ?
C21 C26 C25 120.8(7) . . ?
C92 O5 Co1 155.4(11) . . ?
S1 O5 Co1 128.2(2) . . ?
O5 S1 C27 107.1(3) . . ?
O5 S1 C28 100.4(4) . . ?
C27 S1 C28 101.6(6) . . ?
C92 O91 O14 158.9(19) . . ?
O5 C92 O91 104.8(18) . . ?
O5 C92 C93 119.8(19) . . ?
O91 C92 C93 135(2) . . ?
C98 C93 C94 110(3) . . ?
C98 C93 C92 132(3) . . ?
C94 C93 C92 115(3) . . ?
C97 C96 C95 123(4) . . ?
C93 C94 C95 120(3) . . ?
C96 C97 C98 110(4) . . ?
C96 C95 C94 117(4) . . ?
C93 C98 C97 130(5) . . ?
O13 Cl1 O12 106.8(9) . . ?
O13 Cl1 O11 118.4(10) . . ?
O12 Cl1 O11 99.2(8) . . ?
O13 Cl1 O14 110.9(5) . . ?
O12 Cl1 O14 110.5(5) . . ?
O11 Cl1 O14 110.2(7) . . ?
Cl1 O14 O91 103.7(8) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C2 H2 O4 0.93 2.48 3.229(7) 138.1 2_766
C12 H12A O12 0.97 2.57 3.487(10) 158.7 2_665
C13 H13B O13 0.97 2.61 3.434(13) 143.0 2_665
C18 H18 O4 0.93 2.42 3.164(7) 137.5 2_766
C27 H27C O12 0.96 2.51 3.422(13) 158.6 .
N1 H1N O91 0.96(8) 1.84(8) 2.70(2) 148(7) .
N1 H1N O14 0.96(8) 2.23(8) 3.144(7) 158(7) .

_refine_diff_density_max         0.847
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.089

# start Validation Reply Form
_vrf_PLAT430_2                   
;
PROBLEM: Short Inter D...A Contact O12 ..O91 . 2.38 Ang. 
RESPONSE: atoms have reduced occupancies of 0.8 and 0.2
;
# end Validation Reply Form


####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2220496'
loop_
_audit_author_name
_audit_author_address
'Shouvik Chattopadhyay' 'Jadavpur University, kolkata'
_audit_update_record             
;
2023-06-15 deposited with the CCDC.	2023-06-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C62.50 H77.50 Cl1.50 Co3 N4 O16.50 S1.50'
_chemical_formula_weight         1426.84

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'
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'
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                   11.3402(9)
_cell_length_b                   21.4904(16)
_cell_length_c                   27.832(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.975(3)
_cell_angle_gamma                90
_cell_volume                     6766.6(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    900
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.074
_cell_measurement_theta_min      1.746

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2972
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_absorpt_coefficient_mu    0.900
_exptl_absorpt_correction_T_max  0.684
_exptl_absorpt_correction_T_min  0.509
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_measurement_device_type  'Bruker D8 QUEST area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_number            56400
_diffrn_reflns_av_unetI/netI     0.0817
_diffrn_reflns_av_R_equivalents  0.0904
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.746
_diffrn_reflns_theta_max         25.074
_diffrn_reflns_theta_full        25.074
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             11967
_reflns_number_gt                7188
_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_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    
'Ortep-3 for Windows (Farrugia, 1999) and CAMERON (Watkin et al., 1993)'
_computing_publication_material  'PLATON (Spek, 2003)'
_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)+(0.0883P)²+17.1374P] 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         11967
_refine_ls_number_parameters     898
_refine_ls_number_restraints     331
_refine_ls_R_factor_all          0.1323
_refine_ls_R_factor_gt           0.0734
_refine_ls_wR_factor_ref         0.2145
_refine_ls_wR_factor_gt          0.1783
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_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 0.47411(7) 0.69205(4) 0.81286(3) 0.0376(2) Uani 1 1 d . . . . .
Co2 Co 0.33127(7) 0.72924(4) 0.71961(3) 0.0414(2) Uani 1 1 d . . . . .
Co3 Co 0.20059(7) 0.78196(4) 0.62807(3) 0.0420(2) Uani 1 1 d . . . . .
O1 O 0.4577(3) 0.76346(19) 0.77164(14) 0.0415(10) Uani 1 1 d . . . . .
O2 O 0.3284(3) 0.6677(2) 0.77728(14) 0.0422(10) Uani 1 1 d . . . . .
O3 O 0.5699(3) 0.65026(19) 0.77053(14) 0.0388(10) Uani 1 1 d . . . . .
O4 O 0.4710(4) 0.6714(2) 0.69942(14) 0.0478(11) Uani 1 1 d . . . . .
O5B O 0.3979(7) 0.7291(5) 0.8654(3) 0.051(2) Uani 0.75 1 d . . P A 1
O6 O 0.1877(4) 0.7822(2) 0.74141(15) 0.0494(11) Uani 1 1 d . . . . .
O7 O 0.1050(3) 0.82075(19) 0.67187(15) 0.0436(10) Uani 1 1 d . . . . .
O8 O 0.2094(4) 0.7033(2) 0.66277(15) 0.0458(11) Uani 1 1 d . . . . .
O9 O 0.3434(3) 0.7972(2) 0.66777(15) 0.0455(11) Uani 1 1 d . . . . .
O10B O 0.2647(19) 0.7441(12) 0.5832(7) 0.040 Uiso 0.25 1 d D U P B 2
N1 N 0.6206(4) 0.7266(2) 0.84671(18) 0.0435(13) Uani 1 1 d . . . . .
H1 H 0.593212 0.742493 0.876996 0.052 Uiso 1 1 calc R U . . .
N2 N 0.4746(4) 0.6155(2) 0.85265(18) 0.0431(13) Uani 1 1 d . . . . .
H2 H 0.441937 0.628998 0.882619 0.052 Uiso 1 1 calc R U . . .
N3 N 0.0543(5) 0.7570(3) 0.58966(19) 0.0501(14) Uani 1 1 d . . . . .
H3 H 0.081447 0.745284 0.558239 0.060 Uiso 1 1 calc R U . . .
N4 N 0.2118(5) 0.8639(3) 0.59523(19) 0.0500(14) Uani 1 1 d . . . . .
H4 H 0.243258 0.853706 0.564270 0.060 Uiso 1 1 calc R U . . .
C1 C 0.4799(6) 0.8213(3) 0.7888(2) 0.0469(16) Uani 1 1 d . . . . .
C2 C 0.4001(6) 0.8700(3) 0.7794(3) 0.0551(18) Uani 1 1 d . . . . .
H2A H 0.329830 0.862445 0.761063 0.066 Uiso 1 1 calc R U . . .
C3 C 0.4235(7) 0.9282(4) 0.7965(3) 0.070(2) Uani 1 1 d . . . . .
H3A H 0.370496 0.960334 0.788733 0.084 Uiso 1 1 calc R U . . .
C4 C 0.5241(8) 0.9402(4) 0.8250(3) 0.081(3) Uani 1 1 d . . . . .
H4A H 0.538259 0.979921 0.837416 0.097 Uiso 1 1 calc R U . . .
C5 C 0.6044(7) 0.8930(4) 0.8353(3) 0.073(2) Uani 1 1 d . . . . .
H5 H 0.672846 0.901150 0.854695 0.088 Uiso 1 1 calc R U . . .
C6 C 0.5841(6) 0.8333(3) 0.8170(3) 0.0540(18) Uani 1 1 d . . . . .
C7 C 0.6749(6) 0.7832(3) 0.8244(3) 0.0542(18) Uani 1 1 d . . . . .
H7 H 0.735551 0.798971 0.848099 0.065 Uiso 1 1 calc R U . . .
C8 C 0.7361(7) 0.7685(4) 0.7794(3) 0.072(2) Uani 1 1 d . . . . .
H8A H 0.796340 0.737817 0.786582 0.108 Uiso 1 1 calc R U . . .
H8B H 0.771499 0.805648 0.767784 0.108 Uiso 1 1 calc R U . . .
H8C H 0.679542 0.752627 0.755212 0.108 Uiso 1 1 calc R U . . .
C9 C 0.7145(5) 0.6817(3) 0.8627(3) 0.0541(18) Uani 1 1 d . . . . .
H9A H 0.779318 0.704547 0.878951 0.065 Uiso 1 1 calc R U . . .
H9B H 0.744154 0.662460 0.834379 0.065 Uiso 1 1 calc R U . . .
C10 C 0.6767(6) 0.6306(3) 0.8961(2) 0.0492(17) Uani 1 1 d . . . . .
C11 C 0.6293(7) 0.6564(4) 0.9422(2) 0.072(2) Uani 1 1 d . . . . .
H11A H 0.687300 0.683389 0.957974 0.108 Uiso 1 1 calc R U . . .
H11B H 0.612935 0.622590 0.963293 0.108 Uiso 1 1 calc R U . . .
H11C H 0.557985 0.679364 0.934319 0.108 Uiso 1 1 calc R U . . .
C12 C 0.7888(6) 0.5913(4) 0.9093(3) 0.070(2) Uani 1 1 d . . . . .
H12A H 0.815291 0.572358 0.880763 0.104 Uiso 1 1 calc R U . . .
H12B H 0.770554 0.559563 0.931886 0.104 Uiso 1 1 calc R U . . .
H12C H 0.849922 0.617761 0.923519 0.104 Uiso 1 1 calc R U . . .
C13 C 0.5905(6) 0.5877(3) 0.8687(2) 0.0516(17) Uani 1 1 d . . . . .
H13A H 0.627220 0.572345 0.840575 0.062 Uiso 1 1 calc R U . . .
H13B H 0.576398 0.552112 0.888999 0.062 Uiso 1 1 calc R U . . .
C14 C 0.3905(6) 0.5640(3) 0.8338(3) 0.0568(19) Uani 1 1 d . . . . .
H14 H 0.392192 0.531791 0.858804 0.068 Uiso 1 1 calc R U . . .
C15 C 0.4270(6) 0.5323(3) 0.7877(3) 0.062(2) Uani 1 1 d . . . . .
H15A H 0.382078 0.494835 0.782264 0.093 Uiso 1 1 calc R U . . .
H15B H 0.509702 0.522412 0.791178 0.093 Uiso 1 1 calc R U . . .
H15C H 0.412119 0.559970 0.760885 0.093 Uiso 1 1 calc R U . . .
C16 C 0.2672(5) 0.5877(3) 0.8284(3) 0.0528(18) Uani 1 1 d . . . . .
C17 C 0.1770(7) 0.5580(4) 0.8506(3) 0.082(3) Uani 1 1 d . . . . .
H17 H 0.195144 0.525756 0.872097 0.098 Uiso 1 1 calc R U . . .
C18 C 0.0624(8) 0.5753(5) 0.8413(4) 0.111(4) Uani 1 1 d . . . . .
H18 H 0.002968 0.554706 0.856304 0.133 Uiso 1 1 calc R U . . .
C19 C 0.0341(7) 0.6231(5) 0.8098(4) 0.100(3) Uani 1 1 d . . . . .
H19 H -0.044483 0.634492 0.803251 0.120 Uiso 1 1 calc R U . . .
C20 C 0.1233(6) 0.6547(4) 0.7878(3) 0.071(2) Uani 1 1 d . . . . .
H20 H 0.104336 0.687045 0.766449 0.085 Uiso 1 1 calc R U . . .
C21 C 0.2399(5) 0.6377(3) 0.7977(2) 0.0490(17) Uani 1 1 d . . . . .
C22 C 0.5528(5) 0.6473(3) 0.7246(2) 0.0397(14) Uani 1 1 d . . . . .
C23 C 0.6445(5) 0.6099(3) 0.7007(2) 0.0438(15) Uani 1 1 d . . . . .
C24 C 0.7393(5) 0.5832(3) 0.7262(3) 0.0545(18) Uani 1 1 d . . . . .
H24 H 0.748566 0.588628 0.759395 0.065 Uiso 1 1 calc R U . . .
C25 C 0.8208(6) 0.5487(4) 0.7036(3) 0.072(2) Uani 1 1 d . . . . .
H25 H 0.884402 0.530969 0.721530 0.087 Uiso 1 1 calc R U . . .
C26 C 0.8093(7) 0.5402(4) 0.6554(4) 0.078(3) Uani 1 1 d . . . . .
H26 H 0.863982 0.516157 0.640303 0.094 Uiso 1 1 calc R U . . .
C27 C 0.7165(8) 0.5673(4) 0.6289(3) 0.084(3) Uani 1 1 d . . . . .
H27 H 0.709594 0.562648 0.595566 0.101 Uiso 1 1 calc R U . . .
C28 C 0.6333(6) 0.6015(4) 0.6515(3) 0.065(2) Uani 1 1 d . . . . .
H28 H 0.569526 0.618901 0.633455 0.078 Uiso 1 1 calc R U . . .
C29 C 0.1160(5) 0.8155(3) 0.7181(2) 0.0460(16) Uani 1 1 d . . . . .
C30 C 0.0352(5) 0.8581(3) 0.7437(2) 0.0470(16) Uani 1 1 d . . . . .
C31 C 0.0406(7) 0.8565(4) 0.7930(3) 0.076(2) Uani 1 1 d . . . . .
H31 H 0.090503 0.828767 0.810157 0.091 Uiso 1 1 calc R U . . .
C32 C -0.0320(8) 0.8982(5) 0.8173(3) 0.091(3) Uani 1 1 d . . . . .
H32 H -0.029882 0.897626 0.850754 0.109 Uiso 1 1 calc R U . . .
C33 C -0.1027(8) 0.9378(5) 0.7930(4) 0.090(3) Uani 1 1 d . . . . .
H33 H -0.149659 0.965007 0.809321 0.108 Uiso 1 1 calc R U . . .
C34 C -0.1065(8) 0.9388(4) 0.7450(4) 0.090(3) Uani 1 1 d . . . . .
H34 H -0.156226 0.966957 0.728289 0.107 Uiso 1 1 calc R U . . .
C35 C -0.0388(6) 0.8993(4) 0.7196(3) 0.072(2) Uani 1 1 d . . . . .
H35 H -0.043398 0.900578 0.686102 0.087 Uiso 1 1 calc R U . . .
C36 C 0.1826(6) 0.6497(3) 0.6394(2) 0.0493(16) Uani 1 1 d . . . . .
C37 C 0.2560(6) 0.5979(3) 0.6448(3) 0.0574(18) Uani 1 1 d . . . . .
H37 H 0.323509 0.599401 0.665739 0.069 Uiso 1 1 calc R U . . .
C38 C 0.2286(7) 0.5441(4) 0.6189(3) 0.071(2) Uani 1 1 d . . . . .
H38 H 0.278603 0.509920 0.622372 0.086 Uiso 1 1 calc R U . . .
C39 C 0.1282(7) 0.5406(4) 0.5880(3) 0.076(2) Uani 1 1 d . . . . .
H39 H 0.110597 0.504352 0.570689 0.091 Uiso 1 1 calc R U . . .
C40 C 0.0543(7) 0.5915(4) 0.5833(3) 0.068(2) Uani 1 1 d . . . . .
H40 H -0.012872 0.589372 0.562204 0.081 Uiso 1 1 calc R U . . .
C41 C 0.0777(6) 0.6457(3) 0.6092(2) 0.0534(17) Uani 1 1 d . . . . .
C42 C -0.0068(6) 0.6988(3) 0.6069(3) 0.0565(18) Uani 1 1 d . . . . .
H42 H -0.069756 0.688444 0.582272 0.068 Uiso 1 1 calc R U . . .
C43 C -0.0657(7) 0.7082(4) 0.6544(3) 0.071(2) Uani 1 1 d . . . . .
H43A H -0.005935 0.712721 0.680287 0.106 Uiso 1 1 calc R U . . .
H43B H -0.114256 0.672833 0.660332 0.106 Uiso 1 1 calc R U . . .
H43C H -0.113828 0.745011 0.652185 0.106 Uiso 1 1 calc R U . . .
C44 C -0.0362(6) 0.8064(3) 0.5783(3) 0.0577(19) Uani 1 1 d . . . . .
H44A H -0.064846 0.821431 0.608264 0.069 Uiso 1 1 calc R U . . .
H44B H -0.102624 0.788091 0.559579 0.069 Uiso 1 1 calc R U . . .
C45 C 0.0103(7) 0.8624(4) 0.5502(3) 0.063(2) Uani 1 1 d . . . . .
C46 C -0.0961(7) 0.9075(4) 0.5404(3) 0.082(3) Uani 1 1 d . . . . .
H46A H -0.162976 0.884631 0.526695 0.123 Uiso 1 1 calc R U . . .
H46B H -0.075283 0.939368 0.518415 0.123 Uiso 1 1 calc R U . . .
H46C H -0.115734 0.926156 0.570170 0.123 Uiso 1 1 calc R U . . .
C47 C 0.0548(8) 0.8428(4) 0.5020(3) 0.087(3) Uani 1 1 d . . . . .
H47A H 0.127939 0.820532 0.507522 0.131 Uiso 1 1 calc R U . . .
H47B H 0.067334 0.879043 0.482904 0.131 Uiso 1 1 calc R U . . .
H47C H -0.002733 0.816370 0.485361 0.131 Uiso 1 1 calc R U . . .
C48 C 0.1005(6) 0.8985(3) 0.5819(3) 0.0584(19) Uani 1 1 d . . . . .
H48A H 0.120174 0.936341 0.565258 0.070 Uiso 1 1 calc R U . . .
H48B H 0.064694 0.910404 0.611158 0.070 Uiso 1 1 calc R U . . .
C49 C 0.3005(6) 0.9104(3) 0.6183(3) 0.0586(19) Uani 1 1 d . . . . .
H49 H 0.306213 0.944852 0.595466 0.070 Uiso 1 1 calc R U . . .
C50 C 0.2634(6) 0.9384(4) 0.6652(3) 0.064(2) Uani 1 1 d . . . . .
H50A H 0.260937 0.906275 0.689114 0.096 Uiso 1 1 calc R U . . .
H50B H 0.186565 0.956873 0.659951 0.096 Uiso 1 1 calc R U . . .
H50C H 0.319471 0.969656 0.676226 0.096 Uiso 1 1 calc R U . . .
C51 C 0.4198(6) 0.8812(4) 0.6245(3) 0.0589(19) Uani 1 1 d . . . . .
C52 C 0.5178(7) 0.9102(4) 0.6065(4) 0.086(3) Uani 1 1 d . . . . .
H52 H 0.506312 0.944965 0.586791 0.103 Uiso 1 1 calc R U . . .
C53 C 0.6302(8) 0.8889(5) 0.6170(5) 0.114(4) Uani 1 1 d . . . . .
H53 H 0.694644 0.909475 0.605480 0.136 Uiso 1 1 calc R U . . .
C54 C 0.6463(8) 0.8364(5) 0.6450(4) 0.113(4) Uani 1 1 d . . . . .
H54 H 0.722474 0.821892 0.652952 0.135 Uiso 1 1 calc R U . . .
C55 C 0.5502(6) 0.8046(4) 0.6617(3) 0.077(2) Uani 1 1 d . . . . .
H55 H 0.562393 0.768351 0.679542 0.092 Uiso 1 1 calc R U . . .
C56 C 0.4369(5) 0.8268(3) 0.6517(3) 0.0529(18) Uani 1 1 d . . . . .
S1 S 0.2793(2) 0.76357(14) 0.86254(9) 0.0647(7) Uani 0.75 1 d . . P A 1
C57 C 0.1962(10) 0.7241(7) 0.9048(5) 0.099(4) Uani 0.75 1 d . . P A 1
H57A H 0.188402 0.681032 0.895855 0.148 Uiso 0.75 1 calc R U P A 1
H57B H 0.119172 0.742541 0.905083 0.148 Uiso 0.75 1 calc R U P A 1
H57C H 0.236010 0.727225 0.936263 0.148 Uiso 0.75 1 calc R U P A 1
C58 C 0.3092(13) 0.8313(7) 0.8948(5) 0.097(6) Uani 0.75 1 d . . P A 1
H58A H 0.346690 0.821183 0.925757 0.146 Uiso 0.75 1 calc R U P A 1
H58B H 0.236686 0.853116 0.898872 0.146 Uiso 0.75 1 calc R U P A 1
H58C H 0.360794 0.857230 0.877524 0.146 Uiso 0.75 1 calc R U P A 1
O72 O 0.3309(19) 0.6863(8) 0.9164(6) 0.077(6) Uiso 0.25 1 d D . P A 2
C71 C 0.333(2) 0.7346(8) 0.8925(6) 0.049(7) Uiso 0.25 1 d D . P A 2
C73 C 0.2585(17) 0.7889(10) 0.9075(8) 0.050(7) Uiso 0.25 1 d G . P A 2
C74 C 0.1502(18) 0.7789(9) 0.9268(8) 0.070(9) Uiso 0.25 1 d G . P A 2
H74 H 0.121001 0.738689 0.929169 0.084 Uiso 0.25 1 calc R U P A 2
C75 C 0.0855(17) 0.8291(12) 0.9424(8) 0.088(11) Uiso 0.25 1 d G . P A 2
H75 H 0.013055 0.822382 0.955221 0.106 Uiso 0.25 1 calc R U P A 2
C76 C 0.129(2) 0.8892(10) 0.9388(9) 0.108(13) Uiso 0.25 1 d G . P A 2
H76 H 0.085895 0.922754 0.949198 0.129 Uiso 0.25 1 calc R U P A 2
C77 C 0.237(2) 0.8992(9) 0.9195(10) 0.119(15) Uiso 0.25 1 d G . P A 2
H77 H 0.266681 0.939432 0.917122 0.143 Uiso 0.25 1 calc R U P A 2
C78 C 0.3022(18) 0.8491(12) 0.9039(9) 0.059(12) Uiso 0.25 1 d G . P A 2
H78 H 0.374628 0.855739 0.891068 0.071 Uiso 0.25 1 calc R U P A 2
S2 S 0.3967(2) 0.71257(12) 0.57660(9) 0.0571(6) Uani 0.75 1 d . . P B 1
C59 C 0.3608(12) 0.6524(5) 0.5366(4) 0.088(4) Uani 0.75 1 d . . P B 1
H59A H 0.315464 0.668555 0.508999 0.132 Uiso 0.75 1 calc R U P B 1
H59B H 0.315071 0.621726 0.552174 0.132 Uiso 0.75 1 calc R U P B 1
H59C H 0.431935 0.633680 0.526648 0.132 Uiso 0.75 1 calc R U P B 1
C60 C 0.4928(11) 0.7560(6) 0.5428(5) 0.096(4) Uani 0.75 1 d . . P B 1
H60A H 0.563585 0.732546 0.539030 0.144 Uiso 0.75 1 calc R U P B 1
H60B H 0.512488 0.794316 0.559183 0.144 Uiso 0.75 1 calc R U P B 1
H60C H 0.454767 0.764930 0.511647 0.144 Uiso 0.75 1 calc R U P B 1
O82 O 0.3379(13) 0.7983(6) 0.5248(5) 0.040 Uiso 0.25 1 d D U P B 2
C81 C 0.3325(17) 0.7519(8) 0.5508(6) 0.040 Uiso 0.25 1 d D U P B 2
C83 C 0.4173(12) 0.6959(7) 0.5306(6) 0.040 Uiso 0.25 1 d G U P B 2
C84 C 0.5244(13) 0.7147(5) 0.5139(6) 0.040 Uiso 0.25 1 d G U P B 2
H84 H 0.545345 0.756542 0.514797 0.048 Uiso 0.25 1 calc R U P B 2
C85 C 0.6002(11) 0.6710(7) 0.4960(6) 0.040 Uiso 0.25 1 d G U P B 2
H85 H 0.671925 0.683563 0.484819 0.048 Uiso 0.25 1 calc R U P B 2
C86 C 0.5690(12) 0.6084(6) 0.4946(5) 0.040 Uiso 0.25 1 d G U P B 2
H86 H 0.619704 0.579171 0.482625 0.048 Uiso 0.25 1 calc R U P B 2
C87 C 0.4618(13) 0.5896(5) 0.5113(6) 0.040 Uiso 0.25 1 d G U P B 2
H87 H 0.440904 0.547757 0.510408 0.048 Uiso 0.25 1 calc R U P B 2
C88 C 0.3860(11) 0.6333(7) 0.5292(6) 0.040 Uiso 0.25 1 d G U P B 2
H88 H 0.314323 0.620735 0.540386 0.048 Uiso 0.25 1 calc R U P B 2
Cl1 Cl 0.3631(5) 0.5501(2) 0.98578(15) 0.0917(14) Uani 0.5 1 d D U P . .
O11 O 0.3675(13) 0.5584(6) 0.9392(3) 0.143(5) Uani 0.5 1 d D U P . .
O12 O 0.2703(13) 0.5165(6) 0.9947(5) 0.184(7) Uani 0.5 1 d D U P . .
O13 O 0.3555(11) 0.6050(4) 1.0066(4) 0.103(4) Uani 0.5 1 d D U P . .
O14 O 0.4597(13) 0.5205(6) 1.0025(5) 0.177(6) Uani 0.5 1 d D U P . .
O10A O 0.2877(6) 0.7500(5) 0.5743(3) 0.061(2) Uani 0.75 1 d . . P B 1
O5A O 0.380(2) 0.7415(13) 0.8541(6) 0.045(9) Uiso 0.25 1 d D . P A 2
Cl2 Cl -0.0615(6) 0.8237(3) 0.9556(2) 0.135(2) Uani 0.5 1 d D U P C 1
O5 O -0.0976(15) 0.8848(5) 0.9492(6) 0.252(9) Uani 0.5 1 d D U P C 1
O10 O 0.0494(10) 0.8223(7) 0.9796(5) 0.173(6) Uani 0.5 1 d D U P C 1
O15 O -0.0572(13) 0.7951(7) 0.9113(4) 0.209(8) Uani 0.5 1 d D U P C 1
O16 O -0.1409(13) 0.7925(8) 0.9826(6) 0.287(12) Uani 0.5 1 d D U P C 1
Cl3 Cl -0.2642(5) 0.8374(3) 0.9732(2) 0.123(2) Uani 0.5 1 d D U P D 3
O17 O -0.2956(13) 0.8625(8) 1.0164(4) 0.245(9) Uani 0.5 1 d D U P D 3
O18 O -0.1911(12) 0.7864(6) 0.9824(6) 0.241(9) Uani 0.5 1 d D U P D 3
O19 O -0.2049(12) 0.8818(6) 0.9479(5) 0.211(8) Uani 0.5 1 d D U P D 3
O1A O -0.3651(10) 0.8187(6) 0.9460(4) 0.136(5) Uani 0.5 1 d D U P D 3


_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 O3 1.885(4) . ?
Co1 O1 1.918(4) . ?
Co1 O5B 1.923(7) . ?
Co1 O5A 1.94(2) . ?
Co1 O2 1.939(4) . ?
Co1 N2 1.983(5) . ?
Co1 N1 1.995(5) . ?
Co2 O9 2.064(4) . ?
Co2 O2 2.082(4) . ?
Co2 O1 2.099(4) . ?
Co2 O8 2.103(4) . ?
Co2 O6 2.110(4) . ?
Co2 O4 2.120(4) . ?
Co3 O10B 1.70(2) . ?
Co3 O7 1.881(4) . ?
Co3 O9 1.924(4) . ?
Co3 O8 1.947(4) . ?
Co3 O10A 1.974(6) . ?
Co3 N3 1.984(5) . ?
Co3 N4 1.991(5) . ?
O1 C1 1.350(8) . ?
O2 C21 1.350(7) . ?
O3 C22 1.280(7) . ?
O4 C22 1.238(7) . ?
O5B S1 1.533(8) . ?
O6 C29 1.234(7) . ?
O7 C29 1.288(7) . ?
O8 C36 1.346(8) . ?
O9 C56 1.341(7) . ?
O10B C81 1.235(12) . ?
N1 C9 1.481(8) . ?
N1 C7 1.516(8) . ?
N1 H1 0.9800 . ?
N2 C13 1.483(7) . ?
N2 C14 1.529(8) . ?
N2 H2 0.9800 . ?
N3 C44 1.495(8) . ?
N3 C42 1.523(9) . ?
N3 H3 0.9800 . ?
N4 C48 1.489(8) . ?
N4 C49 1.529(9) . ?
N4 H4 0.9800 . ?
C1 C6 1.395(9) . ?
C1 C2 1.396(9) . ?
C2 C3 1.359(10) . ?
C2 H2A 0.9300 . ?
C3 C4 1.369(11) . ?
C3 H3A 0.9300 . ?
C4 C5 1.380(11) . ?
C4 H4A 0.9300 . ?
C5 C6 1.396(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.494(9) . ?
C7 C8 1.507(10) . ?
C7 H7 0.9800 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.519(9) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C13 1.511(9) . ?
C10 C11 1.530(9) . ?
C10 C12 1.549(9) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C16 1.485(9) . ?
C14 C15 1.535(10) . ?
C14 H14 0.9800 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.386(9) . ?
C16 C21 1.395(9) . ?
C17 C18 1.359(11) . ?
C17 H17 0.9300 . ?
C18 C19 1.374(13) . ?
C18 H18 0.9300 . ?
C19 C20 1.395(11) . ?
C19 H19 0.9300 . ?
C20 C21 1.381(9) . ?
C20 H20 0.9300 . ?
C22 C23 1.504(8) . ?
C23 C24 1.373(9) . ?
C23 C28 1.379(9) . ?
C24 C25 1.372(10) . ?
C24 H24 0.9300 . ?
C25 C26 1.350(11) . ?
C25 H25 0.9300 . ?
C26 C27 1.373(12) . ?
C26 H26 0.9300 . ?
C27 C28 1.381(10) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.509(9) . ?
C30 C35 1.363(9) . ?
C30 C31 1.371(10) . ?
C31 C32 1.419(11) . ?
C31 H31 0.9300 . ?
C32 C33 1.324(12) . ?
C32 H32 0.9300 . ?
C33 C34 1.333(12) . ?
C33 H33 0.9300 . ?
C34 C35 1.373(11) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 C37 1.392(9) . ?
C36 C41 1.410(9) . ?
C37 C38 1.386(10) . ?
C37 H37 0.9300 . ?
C38 C39 1.380(10) . ?
C38 H38 0.9300 . ?
C39 C40 1.378(11) . ?
C39 H39 0.9300 . ?
C40 C41 1.387(10) . ?
C40 H40 0.9300 . ?
C41 C42 1.489(9) . ?
C42 C43 1.535(10) . ?
C42 H42 0.9800 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 C45 1.549(10) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C48 1.516(10) . ?
C45 C47 1.524(10) . ?
C45 C46 1.556(10) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 C51 1.490(9) . ?
C49 C50 1.523(10) . ?
C49 H49 0.9800 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 C52 1.398(10) . ?
C51 C56 1.398(10) . ?
C52 C53 1.367(12) . ?
C52 H52 0.9300 . ?
C53 C54 1.377(13) . ?
C53 H53 0.9300 . ?
C54 C55 1.391(11) . ?
C54 H54 0.9300 . ?
C55 C56 1.381(9) . ?
C55 H55 0.9300 . ?
S1 C58 1.731(14) . ?
S1 C57 1.773(12) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
O72 C71 1.235(12) . ?
C71 O5A 1.235(12) . ?
C71 C73 1.52(3) . ?
C73 C74 1.3900 . ?
C73 C78 1.3900 . ?
C74 C75 1.3900 . ?
C74 H74 0.9300 . ?
C75 C76 1.3900 . ?
C75 H75 0.9300 . ?
C76 C77 1.3900 . ?
C76 H76 0.9300 . ?
C77 C78 1.3900 . ?
C77 H77 0.9300 . ?
C78 H78 0.9300 . ?
S2 O10A 1.472(9) . ?
S2 C59 1.735(11) . ?
S2 C60 1.757(10) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
O82 C81 1.235(12) . ?
C81 C83 1.66(2) . ?
C83 C84 1.3900 . ?
C83 C88 1.3900 . ?
C84 C85 1.3900 . ?
C84 H84 0.9300 . ?
C85 C86 1.3900 . ?
C85 H85 0.9300 . ?
C86 C87 1.3900 . ?
C86 H86 0.9300 . ?
C87 C88 1.3900 . ?
C87 H87 0.9300 . ?
C88 H88 0.9300 . ?
Cl1 O11 1.313(8) . ?
Cl1 O12 1.314(8) . ?
Cl1 O13 1.319(8) . ?
Cl1 O14 1.323(14) . ?
O14 O14 1.29(2) 3_667 ?
Cl2 O5 1.383(9) . ?
Cl2 O15 1.383(9) . ?
Cl2 O10 1.383(9) . ?
Cl2 O16 1.383(9) . ?
Cl3 O19 1.386(9) . ?
Cl3 O17 1.386(9) . ?
Cl3 O18 1.387(9) . ?
Cl3 O1A 1.387(9) . ?

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 Co1 O1 92.48(17) . . ?
O3 Co1 O5B 169.1(3) . . ?
O1 Co1 O5B 95.4(3) . . ?
O3 Co1 O5A 175.2(7) . . ?
O1 Co1 O5A 83.1(6) . . ?
O3 Co1 O2 93.42(17) . . ?
O1 Co1 O2 82.34(17) . . ?
O5B Co1 O2 95.1(3) . . ?
O5A Co1 O2 88.1(8) . . ?
O3 Co1 N2 88.53(19) . . ?
O1 Co1 N2 174.04(19) . . ?
O5B Co1 N2 84.5(3) . . ?
O5A Co1 N2 96.0(6) . . ?
O2 Co1 N2 91.74(19) . . ?
O3 Co1 N1 88.58(19) . . ?
O1 Co1 N1 91.61(19) . . ?
O5B Co1 N1 83.7(3) . . ?
O5A Co1 N1 89.5(8) . . ?
O2 Co1 N1 173.7(2) . . ?
N2 Co1 N1 94.3(2) . . ?
O9 Co2 O2 173.61(17) . . ?
O9 Co2 O1 99.15(16) . . ?
O2 Co2 O1 74.77(16) . . ?
O9 Co2 O8 74.58(17) . . ?
O2 Co2 O8 111.50(16) . . ?
O1 Co2 O8 173.73(17) . . ?
O9 Co2 O6 84.78(17) . . ?
O2 Co2 O6 93.89(16) . . ?
O1 Co2 O6 96.67(16) . . ?
O8 Co2 O6 83.10(17) . . ?
O9 Co2 O4 98.22(17) . . ?
O2 Co2 O4 83.29(16) . . ?
O1 Co2 O4 84.32(16) . . ?
O8 Co2 O4 96.26(16) . . ?
O6 Co2 O4 176.67(18) . . ?
O10B Co3 O7 170.2(8) . . ?
O10B Co3 O9 96.8(8) . . ?
O7 Co3 O9 92.99(18) . . ?
O10B Co3 O8 86.5(8) . . ?
O7 Co3 O8 94.33(18) . . ?
O9 Co3 O8 81.42(18) . . ?
O7 Co3 O10A 170.8(3) . . ?
O9 Co3 O10A 92.8(3) . . ?
O8 Co3 O10A 93.6(3) . . ?
O10B Co3 N3 81.9(8) . . ?
O7 Co3 N3 88.3(2) . . ?
O9 Co3 N3 173.9(2) . . ?
O8 Co3 N3 92.6(2) . . ?
O10A Co3 N3 86.6(3) . . ?
O10B Co3 N4 92.4(8) . . ?
O7 Co3 N4 87.9(2) . . ?
O9 Co3 N4 92.0(2) . . ?
O8 Co3 N4 173.2(2) . . ?
O10A Co3 N4 84.7(3) . . ?
N3 Co3 N4 94.0(2) . . ?
C1 O1 Co1 121.1(4) . . ?
C1 O1 Co2 132.0(4) . . ?
Co1 O1 Co2 99.54(18) . . ?
C21 O2 Co1 123.1(4) . . ?
C21 O2 Co2 132.8(4) . . ?
Co1 O2 Co2 99.42(18) . . ?
C22 O3 Co1 126.4(4) . . ?
C22 O4 Co2 129.8(4) . . ?
S1 O5B Co1 126.9(6) . . ?
C29 O6 Co2 130.9(4) . . ?
C29 O7 Co3 126.0(4) . . ?
C36 O8 Co3 120.1(4) . . ?
C36 O8 Co2 134.8(4) . . ?
Co3 O8 Co2 98.68(19) . . ?
C56 O9 Co3 122.9(4) . . ?
C56 O9 Co2 131.4(4) . . ?
Co3 O9 Co2 100.77(18) . . ?
C81 O10B Co3 142(2) . . ?
C9 N1 C7 109.9(5) . . ?
C9 N1 Co1 117.2(4) . . ?
C7 N1 Co1 117.0(4) . . ?
C9 N1 H1 103.5 . . ?
C7 N1 H1 103.5 . . ?
Co1 N1 H1 103.5 . . ?
C13 N2 C14 109.3(5) . . ?
C13 N2 Co1 118.1(4) . . ?
C14 N2 Co1 115.6(4) . . ?
C13 N2 H2 104.0 . . ?
C14 N2 H2 104.0 . . ?
Co1 N2 H2 104.0 . . ?
C44 N3 C42 109.2(5) . . ?
C44 N3 Co3 117.2(4) . . ?
C42 N3 Co3 115.7(4) . . ?
C44 N3 H3 104.3 . . ?
C42 N3 H3 104.3 . . ?
Co3 N3 H3 104.3 . . ?
C48 N4 C49 107.4(5) . . ?
C48 N4 Co3 118.4(4) . . ?
C49 N4 Co3 116.6(4) . . ?
C48 N4 H4 104.2 . . ?
C49 N4 H4 104.2 . . ?
Co3 N4 H4 104.2 . . ?
O1 C1 C6 119.9(6) . . ?
O1 C1 C2 121.4(6) . . ?
C6 C1 C2 118.7(7) . . ?
C3 C2 C1 121.1(7) . . ?
C3 C2 H2A 119.5 . . ?
C1 C2 H2A 119.5 . . ?
C2 C3 C4 120.7(8) . . ?
C2 C3 H3A 119.6 . . ?
C4 C3 H3A 119.6 . . ?
C3 C4 C5 119.6(8) . . ?
C3 C4 H4A 120.2 . . ?
C5 C4 H4A 120.2 . . ?
C4 C5 C6 120.7(7) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C5 119.1(7) . . ?
C1 C6 C7 119.6(6) . . ?
C5 C6 C7 121.2(6) . . ?
C6 C7 C8 112.8(6) . . ?
C6 C7 N1 109.9(5) . . ?
C8 C7 N1 113.3(6) . . ?
C6 C7 H7 106.8 . . ?
C8 C7 H7 106.8 . . ?
N1 C7 H7 106.8 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C10 115.2(5) . . ?
N1 C9 H9A 108.5 . . ?
C10 C9 H9A 108.5 . . ?
N1 C9 H9B 108.5 . . ?
C10 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
C13 C10 C9 109.5(5) . . ?
C13 C10 C11 113.0(6) . . ?
C9 C10 C11 112.5(6) . . ?
C13 C10 C12 106.2(6) . . ?
C9 C10 C12 106.1(6) . . ?
C11 C10 C12 109.1(6) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 C10 115.8(5) . . ?
N2 C13 H13A 108.3 . . ?
C10 C13 H13A 108.3 . . ?
N2 C13 H13B 108.3 . . ?
C10 C13 H13B 108.3 . . ?
H13A C13 H13B 107.4 . . ?
C16 C14 N2 110.3(6) . . ?
C16 C14 C15 111.9(6) . . ?
N2 C14 C15 114.1(5) . . ?
C16 C14 H14 106.7 . . ?
N2 C14 H14 106.7 . . ?
C15 C14 H14 106.7 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 119.2(6) . . ?
C17 C16 C14 121.1(7) . . ?
C21 C16 C14 119.6(6) . . ?
C18 C17 C16 121.0(8) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C17 C18 C19 120.3(8) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C18 C19 C20 120.0(8) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C21 C20 C19 119.8(8) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
O2 C21 C20 121.3(6) . . ?
O2 C21 C16 119.1(5) . . ?
C20 C21 C16 119.6(6) . . ?
O4 C22 O3 126.9(5) . . ?
O4 C22 C23 119.1(6) . . ?
O3 C22 C23 114.0(5) . . ?
C24 C23 C28 118.2(6) . . ?
C24 C23 C22 122.4(6) . . ?
C28 C23 C22 119.4(6) . . ?
C25 C24 C23 121.2(7) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C26 C25 C24 120.5(8) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C27 119.7(7) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C26 C27 C28 120.1(8) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C23 C28 C27 120.3(7) . . ?
C23 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
O6 C29 O7 126.2(6) . . ?
O6 C29 C30 120.2(6) . . ?
O7 C29 C30 113.5(6) . . ?
C35 C30 C31 119.5(7) . . ?
C35 C30 C29 122.3(6) . . ?
C31 C30 C29 118.2(6) . . ?
C30 C31 C32 118.3(8) . . ?
C30 C31 H31 120.9 . . ?
C32 C31 H31 120.9 . . ?
C33 C32 C31 120.9(9) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C32 C33 C34 119.9(8) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
C33 C34 C35 121.8(9) . . ?
C33 C34 H34 119.1 . . ?
C35 C34 H34 119.1 . . ?
C30 C35 C34 119.6(8) . . ?
C30 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
O8 C36 C37 121.2(6) . . ?
O8 C36 C41 119.5(6) . . ?
C37 C36 C41 119.3(7) . . ?
C38 C37 C36 120.0(7) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C39 C38 C37 121.1(8) . . ?
C39 C38 H38 119.5 . . ?
C37 C38 H38 119.5 . . ?
C40 C39 C38 119.0(8) . . ?
C40 C39 H39 120.5 . . ?
C38 C39 H39 120.5 . . ?
C39 C40 C41 121.6(7) . . ?
C39 C40 H40 119.2 . . ?
C41 C40 H40 119.2 . . ?
C40 C41 C36 119.0(7) . . ?
C40 C41 C42 121.5(7) . . ?
C36 C41 C42 119.6(6) . . ?
C41 C42 N3 109.7(6) . . ?
C41 C42 C43 112.4(6) . . ?
N3 C42 C43 113.4(6) . . ?
C41 C42 H42 107.0 . . ?
N3 C42 H42 107.0 . . ?
C43 C42 H42 107.0 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N3 C44 C45 114.0(6) . . ?
N3 C44 H44A 108.8 . . ?
C45 C44 H44A 108.8 . . ?
N3 C44 H44B 108.8 . . ?
C45 C44 H44B 108.8 . . ?
H44A C44 H44B 107.7 . . ?
C48 C45 C47 113.7(7) . . ?
C48 C45 C44 110.0(6) . . ?
C47 C45 C44 112.0(7) . . ?
C48 C45 C46 105.5(6) . . ?
C47 C45 C46 108.6(6) . . ?
C44 C45 C46 106.5(6) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N4 C48 C45 114.6(6) . . ?
N4 C48 H48A 108.6 . . ?
C45 C48 H48A 108.6 . . ?
N4 C48 H48B 108.6 . . ?
C45 C48 H48B 108.6 . . ?
H48A C48 H48B 107.6 . . ?
C51 C49 C50 111.6(6) . . ?
C51 C49 N4 109.8(6) . . ?
C50 C49 N4 113.9(6) . . ?
C51 C49 H49 107.0 . . ?
C50 C49 H49 107.0 . . ?
N4 C49 H49 107.0 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 C56 118.9(7) . . ?
C52 C51 C49 120.6(7) . . ?
C56 C51 C49 120.4(6) . . ?
C53 C52 C51 121.8(9) . . ?
C53 C52 H52 119.1 . . ?
C51 C52 H52 119.1 . . ?
C52 C53 C54 118.8(8) . . ?
C52 C53 H53 120.6 . . ?
C54 C53 H53 120.6 . . ?
C53 C54 C55 120.9(8) . . ?
C53 C54 H54 119.5 . . ?
C55 C54 H54 119.5 . . ?
C56 C55 C54 120.2(8) . . ?
C56 C55 H55 119.9 . . ?
C54 C55 H55 119.9 . . ?
O9 C56 C55 121.0(7) . . ?
O9 C56 C51 119.6(6) . . ?
C55 C56 C51 119.4(7) . . ?
O5B S1 C58 103.8(6) . . ?
O5B S1 C57 103.8(6) . . ?
C58 S1 C57 98.8(6) . . ?
S1 C57 H57A 109.5 . . ?
S1 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
S1 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
S1 C58 H58A 109.5 . . ?
S1 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
S1 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O72 C71 O5A 126.5(18) . . ?
O72 C71 C73 117.7(17) . . ?
O5A C71 C73 115.3(18) . . ?
C74 C73 C78 120.0 . . ?
C74 C73 C71 120.8(17) . . ?
C78 C73 C71 119.2(17) . . ?
C73 C74 C75 120.0 . . ?
C73 C74 H74 120.0 . . ?
C75 C74 H74 120.0 . . ?
C76 C75 C74 120.0 . . ?
C76 C75 H75 120.0 . . ?
C74 C75 H75 120.0 . . ?
C75 C76 C77 120.0 . . ?
C75 C76 H76 120.0 . . ?
C77 C76 H76 120.0 . . ?
C78 C77 C76 120.0 . . ?
C78 C77 H77 120.0 . . ?
C76 C77 H77 120.0 . . ?
C77 C78 C73 120.0 . . ?
C77 C78 H78 120.0 . . ?
C73 C78 H78 120.0 . . ?
O10A S2 C59 102.7(6) . . ?
O10A S2 C60 103.7(5) . . ?
C59 S2 C60 100.3(6) . . ?
S2 C59 H59A 109.5 . . ?
S2 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
S2 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
S2 C60 H60A 109.5 . . ?
S2 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
S2 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O10B C81 O82 126.5(18) . . ?
O10B C81 C83 123.5(16) . . ?
O82 C81 C83 109.4(13) . . ?
C84 C83 C88 120.0 . . ?
C84 C83 C81 116.2(11) . . ?
C88 C83 C81 123.8(11) . . ?
C85 C84 C83 120.0 . . ?
C85 C84 H84 120.0 . . ?
C83 C84 H84 120.0 . . ?
C84 C85 C86 120.0 . . ?
C84 C85 H85 120.0 . . ?
C86 C85 H85 120.0 . . ?
C87 C86 C85 120.0 . . ?
C87 C86 H86 120.0 . . ?
C85 C86 H86 120.0 . . ?
C86 C87 C88 120.0 . . ?
C86 C87 H87 120.0 . . ?
C88 C87 H87 120.0 . . ?
C87 C88 C83 120.0 . . ?
C87 C88 H88 120.0 . . ?
C83 C88 H88 120.0 . . ?
O11 Cl1 O12 110.3(7) . . ?
O11 Cl1 O13 108.7(6) . . ?
O12 Cl1 O13 109.3(6) . . ?
O11 Cl1 O14 109.0(6) . . ?
O12 Cl1 O14 108.9(6) . . ?
O13 Cl1 O14 110.6(6) . . ?
O14 O14 Cl1 150.3(19) 3_667 . ?
S2 O10A Co3 128.3(5) . . ?
C71 O5A Co1 137.2(18) . . ?
O5 Cl2 O15 109.50(11) . . ?
O5 Cl2 O10 109.50(11) . . ?
O15 Cl2 O10 109.49(11) . . ?
O5 Cl2 O16 109.45(11) . . ?
O15 Cl2 O16 109.45(11) . . ?
O10 Cl2 O16 109.44(11) . . ?
O19 Cl3 O17 109.50(11) . . ?
O19 Cl3 O18 109.47(11) . . ?
O17 Cl3 O18 109.45(11) . . ?
O19 Cl3 O1A 109.49(11) . . ?
O17 Cl3 O1A 109.46(11) . . ?
O18 Cl3 O1A 109.45(11) . . ?

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
O1 Co1 O3 C22 -43.4(5) . . . . ?
O5B Co1 O3 C22 -180(58) . . . . ?
O2 Co1 O3 C22 39.1(5) . . . . ?
N2 Co1 O3 C22 130.8(5) . . . . ?
N1 Co1 O3 C22 -134.9(5) . . . . ?
O9 Co3 O7 C29 -41.2(5) . . . . ?
O8 Co3 O7 C29 40.5(5) . . . . ?
N3 Co3 O7 C29 132.9(5) . . . . ?
N4 Co3 O7 C29 -133.1(5) . . . . ?
O9 Co3 O10B C81 -67(3) . . . . ?
O8 Co3 O10B C81 -148(3) . . . . ?
N3 Co3 O10B C81 119(3) . . . . ?
N4 Co3 O10B C81 25(3) . . . . ?
Co1 O1 C1 C6 48.8(7) . . . . ?
Co2 O1 C1 C6 -167.7(4) . . . . ?
Co1 O1 C1 C2 -130.8(5) . . . . ?
Co2 O1 C1 C2 12.7(9) . . . . ?
O1 C1 C2 C3 -179.5(7) . . . . ?
C6 C1 C2 C3 0.9(10) . . . . ?
C1 C2 C3 C4 -2.4(12) . . . . ?
C2 C3 C4 C5 2.0(13) . . . . ?
C3 C4 C5 C6 0.0(14) . . . . ?
O1 C1 C6 C5 -178.6(6) . . . . ?
C2 C1 C6 C5 1.0(10) . . . . ?
O1 C1 C6 C7 5.0(10) . . . . ?
C2 C1 C6 C7 -175.3(6) . . . . ?
C4 C5 C6 C1 -1.4(12) . . . . ?
C4 C5 C6 C7 174.8(8) . . . . ?
C1 C6 C7 C8 69.9(8) . . . . ?
C5 C6 C7 C8 -106.4(8) . . . . ?
C1 C6 C7 N1 -57.6(9) . . . . ?
C5 C6 C7 N1 126.1(7) . . . . ?
C9 N1 C7 C6 -169.3(6) . . . . ?
Co1 N1 C7 C6 53.8(7) . . . . ?
C9 N1 C7 C8 63.5(7) . . . . ?
Co1 N1 C7 C8 -73.4(6) . . . . ?
C7 N1 C9 C10 166.0(6) . . . . ?
Co1 N1 C9 C10 -57.2(7) . . . . ?
N1 C9 C10 C13 67.8(7) . . . . ?
N1 C9 C10 C11 -58.8(7) . . . . ?
N1 C9 C10 C12 -178.0(6) . . . . ?
C14 N2 C13 C10 -170.0(6) . . . . ?
Co1 N2 C13 C10 55.2(7) . . . . ?
C9 C10 C13 N2 -66.5(7) . . . . ?
C11 C10 C13 N2 59.7(8) . . . . ?
C12 C10 C13 N2 179.3(6) . . . . ?
C13 N2 C14 C16 166.7(6) . . . . ?
Co1 N2 C14 C16 -57.3(7) . . . . ?
C13 N2 C14 C15 -66.3(7) . . . . ?
Co1 N2 C14 C15 69.8(6) . . . . ?
N2 C14 C16 C17 -125.2(8) . . . . ?
C15 C14 C16 C17 106.5(9) . . . . ?
N2 C14 C16 C21 59.6(9) . . . . ?
C15 C14 C16 C21 -68.6(9) . . . . ?
C21 C16 C17 C18 2.6(14) . . . . ?
C14 C16 C17 C18 -172.5(9) . . . . ?
C16 C17 C18 C19 -0.5(17) . . . . ?
C17 C18 C19 C20 -0.9(18) . . . . ?
C18 C19 C20 C21 0.0(16) . . . . ?
Co1 O2 C21 C20 136.3(6) . . . . ?
Co2 O2 C21 C20 -14.1(10) . . . . ?
Co1 O2 C21 C16 -45.3(8) . . . . ?
Co2 O2 C21 C16 164.3(5) . . . . ?
C19 C20 C21 O2 -179.4(8) . . . . ?
C19 C20 C21 C16 2.2(12) . . . . ?
C17 C16 C21 O2 178.1(7) . . . . ?
C14 C16 C21 O2 -6.7(10) . . . . ?
C17 C16 C21 C20 -3.5(11) . . . . ?
C14 C16 C21 C20 171.7(7) . . . . ?
Co2 O4 C22 O3 2.7(9) . . . . ?
Co2 O4 C22 C23 -177.4(4) . . . . ?
Co1 O3 C22 O4 0.4(9) . . . . ?
Co1 O3 C22 C23 -179.5(4) . . . . ?
O4 C22 C23 C24 178.3(6) . . . . ?
O3 C22 C23 C24 -1.8(9) . . . . ?
O4 C22 C23 C28 -2.2(9) . . . . ?
O3 C22 C23 C28 177.7(6) . . . . ?
C28 C23 C24 C25 -0.4(11) . . . . ?
C22 C23 C24 C25 179.1(6) . . . . ?
C23 C24 C25 C26 0.0(12) . . . . ?
C24 C25 C26 C27 1.1(13) . . . . ?
C25 C26 C27 C28 -2.0(14) . . . . ?
C24 C23 C28 C27 -0.4(11) . . . . ?
C22 C23 C28 C27 -179.9(7) . . . . ?
C26 C27 C28 C23 1.6(13) . . . . ?
Co2 O6 C29 O7 7.7(10) . . . . ?
Co2 O6 C29 C30 -168.5(4) . . . . ?
Co3 O7 C29 O6 -3.2(9) . . . . ?
Co3 O7 C29 C30 173.3(4) . . . . ?
O6 C29 C30 C35 174.6(7) . . . . ?
O7 C29 C30 C35 -2.1(9) . . . . ?
O6 C29 C30 C31 -2.8(10) . . . . ?
O7 C29 C30 C31 -179.5(6) . . . . ?
C35 C30 C31 C32 0.1(12) . . . . ?
C29 C30 C31 C32 177.6(7) . . . . ?
C30 C31 C32 C33 -0.3(14) . . . . ?
C31 C32 C33 C34 0.2(16) . . . . ?
C32 C33 C34 C35 0.2(16) . . . . ?
C31 C30 C35 C34 0.3(12) . . . . ?
C29 C30 C35 C34 -177.1(7) . . . . ?
C33 C34 C35 C30 -0.5(15) . . . . ?
Co3 O8 C36 C37 132.3(6) . . . . ?
Co2 O8 C36 C37 -13.0(9) . . . . ?
Co3 O8 C36 C41 -48.2(7) . . . . ?
Co2 O8 C36 C41 166.5(4) . . . . ?
O8 C36 C37 C38 -177.5(6) . . . . ?
C41 C36 C37 C38 3.0(10) . . . . ?
C36 C37 C38 C39 -0.8(12) . . . . ?
C37 C38 C39 C40 -0.3(12) . . . . ?
C38 C39 C40 C41 -0.9(13) . . . . ?
C39 C40 C41 C36 3.0(12) . . . . ?
C39 C40 C41 C42 -175.3(7) . . . . ?
O8 C36 C41 C40 176.4(6) . . . . ?
C37 C36 C41 C40 -4.0(10) . . . . ?
O8 C36 C41 C42 -5.2(9) . . . . ?
C37 C36 C41 C42 174.3(6) . . . . ?
C40 C41 C42 N3 -122.0(7) . . . . ?
C36 C41 C42 N3 59.8(8) . . . . ?
C40 C41 C42 C43 110.9(8) . . . . ?
C36 C41 C42 C43 -67.4(8) . . . . ?
C44 N3 C42 C41 169.2(6) . . . . ?
Co3 N3 C42 C41 -55.9(7) . . . . ?
C44 N3 C42 C43 -64.3(7) . . . . ?
Co3 N3 C42 C43 70.6(6) . . . . ?
C42 N3 C44 C45 -167.4(6) . . . . ?
Co3 N3 C44 C45 58.5(7) . . . . ?
N3 C44 C45 C48 -67.8(8) . . . . ?
N3 C44 C45 C47 59.7(8) . . . . ?
N3 C44 C45 C46 178.3(6) . . . . ?
C49 N4 C48 C45 169.1(6) . . . . ?
Co3 N4 C48 C45 -56.3(7) . . . . ?
C47 C45 C48 N4 -60.3(8) . . . . ?
C44 C45 C48 N4 66.2(8) . . . . ?
C46 C45 C48 N4 -179.2(6) . . . . ?
C48 N4 C49 C51 -170.1(6) . . . . ?
Co3 N4 C49 C51 54.3(7) . . . . ?
C48 N4 C49 C50 63.9(7) . . . . ?
Co3 N4 C49 C50 -71.7(6) . . . . ?
C50 C49 C51 C52 -105.8(8) . . . . ?
N4 C49 C51 C52 126.8(8) . . . . ?
C50 C49 C51 C56 69.3(9) . . . . ?
N4 C49 C51 C56 -58.0(9) . . . . ?
C56 C51 C52 C53 -3.9(14) . . . . ?
C49 C51 C52 C53 171.3(9) . . . . ?
C51 C52 C53 C54 1.9(18) . . . . ?
C52 C53 C54 C55 1.3(19) . . . . ?
C53 C54 C55 C56 -2.4(17) . . . . ?
Co3 O9 C56 C55 -135.3(7) . . . . ?
Co2 O9 C56 C55 14.9(10) . . . . ?
Co3 O9 C56 C51 45.1(9) . . . . ?
Co2 O9 C56 C51 -164.8(5) . . . . ?
C54 C55 C56 O9 -179.3(9) . . . . ?
C54 C55 C56 C51 0.3(14) . . . . ?
C52 C51 C56 O9 -177.6(7) . . . . ?
C49 C51 C56 O9 7.2(11) . . . . ?
C52 C51 C56 C55 2.7(12) . . . . ?
C49 C51 C56 C55 -172.5(8) . . . . ?
Co1 O5B S1 C58 -131.7(8) . . . . ?
Co1 O5B S1 C57 125.4(8) . . . . ?
O72 C71 C73 C74 -34(3) . . . . ?
O5A C71 C73 C74 138(2) . . . . ?
O72 C71 C73 C78 143(2) . . . . ?
O5A C71 C73 C78 -45(3) . . . . ?
C78 C73 C74 C75 0.0 . . . . ?
C71 C73 C74 C75 177(2) . . . . ?
C73 C74 C75 C76 0.0 . . . . ?
C74 C75 C76 C77 0.0 . . . . ?
C75 C76 C77 C78 0.0 . . . . ?
C76 C77 C78 C73 0.0 . . . . ?
C74 C73 C78 C77 0.0 . . . . ?
C71 C73 C78 C77 -177(2) . . . . ?
Co3 O10B C81 O82 -38(5) . . . . ?
Co3 O10B C81 C83 151(2) . . . . ?
O10B C81 C83 C84 -149(2) . . . . ?
O82 C81 C83 C84 39(2) . . . . ?
O10B C81 C83 C88 32(3) . . . . ?
O82 C81 C83 C88 -140.3(14) . . . . ?
C88 C83 C84 C85 0.0 . . . . ?
C81 C83 C84 C85 -179.4(14) . . . . ?
C83 C84 C85 C86 0.0 . . . . ?
C84 C85 C86 C87 0.0 . . . . ?
C85 C86 C87 C88 0.0 . . . . ?
C86 C87 C88 C83 0.0 . . . . ?
C84 C83 C88 C87 0.0 . . . . ?
C81 C83 C88 C87 179.4(15) . . . . ?
O11 Cl1 O14 O14 -37(4) . . . 3_667 ?
O12 Cl1 O14 O14 84(4) . . . 3_667 ?
O13 Cl1 O14 O14 -156(4) . . . 3_667 ?
C59 S2 O10A Co3 131.0(7) . . . . ?
C60 S2 O10A Co3 -124.9(7) . . . . ?
O72 C71 O5A Co1 -3(5) . . . . ?
C73 C71 O5A Co1 -175(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O1A 0.98 2.54 3.395(13) 145.2 1_655
N2 H2 O72 0.98 2.04 2.92(2) 148.7 .
N2 H2 O11 0.98 2.38 3.031(11) 123.1 .
N3 H3 O10 0.98 2.63 3.503(16) 148.3 4_575
N4 H4 O82 0.98 1.98 2.874(15) 149.7 .
N4 H4 O13 0.98 2.30 3.123(11) 141.5 4_575
C2 H2A O6 0.93 2.40 3.181(9) 142.0 .
C8 H8C O1 0.96 2.60 3.151(8) 116.9 .
C8 H8C O3 0.96 2.58 3.163(9) 119.6 .
C14 H14 O11 0.98 2.35 2.965(11) 120.4 .
C15 H15C O2 0.96 2.55 3.122(8) 118.0 .
C20 H20 O6 0.93 2.38 3.138(10) 138.7 .
C37 H37 O4 0.93 2.42 3.199(9) 141.4 .
C43 H43A O8 0.96 2.53 3.114(8) 119.2 .
C50 H50A O7 0.96 2.57 3.114(9) 115.9 .
C50 H50A O9 0.96 2.61 3.166(9) 117.4 .
C55 H55 O4 0.93 2.41 3.201(9) 142.9 .
C57 H57B O15 0.96 2.31 3.270(19) 173.8 .

_refine_diff_density_max         1.151
_refine_diff_density_min         -0.795
_refine_diff_density_rms         0.087

# start Validation Reply Form
_vrf_PLAT430_3                   
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PROBLEM: Short Inter D...A Contact O13 ..O82 . 2.15 Ang. 
RESPONSE: atoms have reduced occupanices 
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# end Validation Reply Form




