# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_Co14_T4A_1'
_database_code_depnum_ccdc_archive 'CCDC 2068447'
loop_
_audit_author_name
_audit_author_address
'Yanfeng Bi'
;Liaoning Petrochemical University
China
;
_audit_update_record             
;
2021-03-06 deposited with the CCDC.	2021-05-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C115 H73 Cl7 Co14 N40 O18 S12'
_chemical_formula_weight         3761.02

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   22.6762(12)
_cell_length_b                   24.9574(12)
_cell_length_c                   32.1099(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     18172.2(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9598
_cell_measurement_theta_min      2.2538
_cell_measurement_theta_max      24.8647

_exptl_crystal_description       Block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_F_000             7504
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    1.541
_shelx_estimated_absorpt_T_min   0.638
_shelx_estimated_absorpt_T_max   0.655
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.6961
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_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 QUEST'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            80952
_diffrn_reflns_av_unetI/netI     0.0745
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.254
_diffrn_reflns_theta_max         25.114
_diffrn_reflns_theta_full        25.114
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             32026
_reflns_number_gt                25451
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.862
_reflns_Friedel_fraction_max     0.984
_reflns_Friedel_fraction_full    0.984

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 Instrument Service vV6.2.3'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0674P)²] 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_abs_structure_details 
;
 Flack x determined using 9732 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.013(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         32026
_refine_ls_number_parameters     1855
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0435
_refine_ls_wR_factor_ref         0.1190
_refine_ls_wR_factor_gt          0.1087
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_restrained_S_all      0.985
_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 0.09726(4) 0.88590(4) 0.58319(3) 0.0263(2) Uani 1 1 d . . . . .
Co2 Co 0.07147(5) 1.02022(4) 0.57163(3) 0.0281(2) Uani 1 1 d . . . . .
Co3 Co -0.05177(5) 1.00547(4) 0.62701(3) 0.0308(2) Uani 1 1 d . . . . .
Co4 Co -0.02683(4) 0.87917(4) 0.63753(3) 0.0262(2) Uani 1 1 d . . . . .
Co5 Co 0.26538(4) 0.93107(4) 0.71495(3) 0.0244(2) Uani 1 1 d . . . . .
Co6 Co 0.36120(5) 0.95580(4) 0.79205(3) 0.0330(3) Uani 1 1 d . . . . .
Co7 Co 0.33278(4) 1.08206(4) 0.78437(3) 0.0298(2) Uani 1 1 d . . . . .
Co8 Co 0.23625(4) 1.06505(4) 0.70759(3) 0.0228(2) Uani 1 1 d . . . . .
Co9 Co 0.42417(5) 0.94656(4) 0.52565(3) 0.0351(3) Uani 1 1 d . . . . .
Co10 Co 0.40013(5) 1.08175(4) 0.52052(3) 0.0320(2) Uani 1 1 d . . . . .
Co11 Co 0.54314(5) 1.10294(5) 0.54168(4) 0.0458(3) Uani 1 1 d . . . . .
Co12 Co 0.56594(5) 0.97435(5) 0.54484(4) 0.0445(3) Uani 1 1 d . . . . .
Co13 Co 0.29420(5) 1.26274(4) 0.60996(3) 0.0350(3) Uani 1 1 d . . . . .
Co14 Co 0.39722(5) 0.75413(4) 0.63156(4) 0.0402(3) Uani 1 1 d . . . . .
S1 S 0.10009(10) 0.83484(8) 0.51767(6) 0.0365(5) Uani 1 1 d . . . . .
S2 S 0.05890(10) 1.05022(8) 0.49886(6) 0.0373(5) Uani 1 1 d . . . . .
S3 S -0.14661(10) 1.03037(9) 0.58931(8) 0.0451(5) Uani 1 1 d . . . . .
S4 S -0.10359(10) 0.81593(8) 0.60946(7) 0.0382(5) Uani 1 1 d . . . . .
S5 S 0.17895(9) 0.87455(8) 0.73741(6) 0.0295(4) Uani 1 1 d . . . . .
S6 S 0.34132(10) 0.91344(9) 0.86100(6) 0.0394(5) Uani 1 1 d . . . . .
S7 S 0.29739(9) 1.12819(8) 0.84825(6) 0.0336(5) Uani 1 1 d . . . . .
S8 S 0.13256(8) 1.09163(7) 0.72589(5) 0.0257(4) Uani 1 1 d . . . . .
S9 S 0.40659(9) 0.89748(8) 0.45828(7) 0.0377(5) Uani 1 1 d . . . . .
S10 S 0.63947(10) 0.93733(9) 0.49475(8) 0.0471(6) Uani 1 1 d . . . . .
S11 S 0.60155(10) 1.15320(9) 0.48848(8) 0.0482(6) Uani 1 1 d . . . . .
S12 S 0.36803(9) 1.11559(8) 0.45085(6) 0.0328(4) Uani 1 1 d . . . . .
Cl1 Cl 0.04954(8) 0.95706(7) 0.63927(5) 0.0269(4) Uani 1 1 d . . . . .
Cl2 Cl 0.33881(8) 1.01348(8) 0.71889(5) 0.0309(4) Uani 1 1 d . . . . .
Cl3 Cl 0.46894(10) 1.02630(9) 0.57258(6) 0.0421(5) Uani 1 1 d . . . . .
Cl4 Cl 0.30932(11) 1.35087(8) 0.62127(7) 0.0491(6) Uani 1 1 d . . . . .
Cl5 Cl 0.21167(11) 1.24060(9) 0.57405(7) 0.0497(6) Uani 1 1 d . . . . .
Cl6 Cl 0.44574(13) 0.67760(9) 0.64568(9) 0.0677(8) Uani 1 1 d . . . . .
Cl7 Cl 0.31140(12) 0.74905(11) 0.59698(9) 0.0654(7) Uani 1 1 d . . . . .
O1 O 0.0849(2) 0.94855(19) 0.54455(14) 0.0276(11) Uani 1 1 d . . . . .
O2 O -0.0174(2) 1.0193(2) 0.57064(15) 0.0294(12) Uani 1 1 d . . . . .
O3 O -0.0775(2) 0.93262(19) 0.60884(15) 0.0284(11) Uani 1 1 d . . . . .
O4 O 0.0122(2) 0.86255(18) 0.58268(15) 0.0248(11) Uani 1 1 d . . . . .
O5 O 0.2816(2) 0.9260(2) 0.77741(15) 0.0306(12) Uani 1 1 d . . . . .
O6 O 0.3216(2) 1.0175(2) 0.81838(14) 0.0329(12) Uani 1 1 d . . . . .
O7 O 0.2473(2) 1.0825(2) 0.76888(14) 0.0275(12) Uani 1 1 d . . . . .
O8 O 0.2056(2) 0.99044(18) 0.72073(14) 0.0245(11) Uani 1 1 d . . . . .
O9 O 0.3974(2) 1.01002(19) 0.49148(14) 0.0281(11) Uani 1 1 d . . . . .
O10 O 0.4800(2) 1.1049(2) 0.49842(17) 0.0399(14) Uani 1 1 d . . . . .
O11 O 0.5793(3) 1.0403(2) 0.51154(19) 0.0498(16) Uani 1 1 d . . . . .
O12 O 0.5077(2) 0.9473(2) 0.50230(16) 0.0380(13) Uani 1 1 d . . . . .
O13 O -0.0673(3) 0.8991(2) 0.69203(16) 0.0381(13) Uani 1 1 d . . . . .
O14 O -0.0847(3) 0.9878(2) 0.68442(18) 0.0457(15) Uani 1 1 d . . . . .
O15 O 0.4223(3) 1.0785(3) 0.79466(19) 0.0477(15) Uani 1 1 d . . . . .
O16 O 0.4420(3) 0.9907(3) 0.8033(2) 0.0537(17) Uani 1 1 d . . . . .
O17 O 0.6008(3) 1.0934(3) 0.5896(2) 0.082(2) Uani 1 1 d . . . . .
O18 O 0.6194(3) 1.0045(3) 0.5905(2) 0.073(2) Uani 1 1 d . . . . .
N1 N 0.1807(3) 0.9070(3) 0.59947(19) 0.0344(16) Uani 1 1 d . . . . .
N2 N 0.2494(3) 0.9265(3) 0.65024(17) 0.0304(15) Uani 1 1 d . . . . .
N3 N 0.2417(3) 0.9117(3) 0.5385(2) 0.0467(19) Uani 1 1 d . . . . .
N4 N 0.3419(3) 0.9371(3) 0.5559(2) 0.0431(18) Uani 1 1 d . . . . .
N5 N 0.3735(3) 0.9498(3) 0.6259(2) 0.0395(17) Uani 1 1 d . . . . .
H5B H 0.3657 0.9501 0.6527 0.047 Uiso 1 1 calc R U . . .
H5C H 0.4093 0.9573 0.6170 0.047 Uiso 1 1 calc R U . . .
N6 N 0.1578(3) 1.0325(2) 0.59177(18) 0.0314(15) Uani 1 1 d . . . . .
N7 N 0.2230(3) 1.0536(2) 0.64309(18) 0.0300(15) Uani 1 1 d . . . . .
N8 N 0.2177(3) 1.0462(3) 0.5310(2) 0.0390(17) Uani 1 1 d . . . . .
N9 N 0.3174(3) 1.0679(3) 0.5501(2) 0.0395(17) Uani 1 1 d . . . . .
N10 N 0.3478(3) 1.0797(3) 0.6206(2) 0.0393(17) Uani 1 1 d . . . . .
H10F H 0.3386 1.0813 0.6472 0.047 Uiso 1 1 calc R U . . .
H10G H 0.3843 1.0858 0.6126 0.047 Uiso 1 1 calc R U . . .
N11 N 0.1103(3) 0.8195(3) 0.6235(2) 0.0362(16) Uani 1 1 d . . . . .
N12 N 0.1581(3) 0.7505(3) 0.6542(2) 0.0473(19) Uani 1 1 d . . . . .
H12A H 0.1852 0.7263 0.6598 0.057 Uiso 1 1 calc R U . . .
N13 N 0.0237(3) 0.8204(3) 0.66716(19) 0.0340(16) Uani 1 1 d . . . . .
N14 N 0.0254(4) 0.7520(3) 0.7196(2) 0.056(2) Uani 1 1 d . . . . .
N15 N 0.1007(5) 0.6928(4) 0.7288(3) 0.090(4) Uani 1 1 d . . . . .
H15B H 0.0802 0.6788 0.7493 0.108 Uiso 1 1 calc R U . . .
H15C H 0.1355 0.6795 0.7223 0.108 Uiso 1 1 calc R U . . .
N16 N 0.0587(3) 1.0980(3) 0.5999(2) 0.0420(17) Uani 1 1 d . . . . .
N17 N 0.0877(3) 1.1770(2) 0.6260(2) 0.0397(17) Uani 1 1 d . . . . .
H17B H 0.1075 1.2070 0.6293 0.048 Uiso 1 1 calc R U . . .
N18 N -0.0218(3) 1.0794(3) 0.6498(2) 0.0391(17) Uani 1 1 d . . . . .
N19 N -0.0316(3) 1.1481(3) 0.7014(2) 0.0485(19) Uani 1 1 d . . . . .
N20 N 0.0296(4) 1.2236(3) 0.7044(2) 0.0483(19) Uani 1 1 d . . . . .
H20A H 0.0113 1.2337 0.7273 0.058 Uiso 1 1 calc R U . . .
H20B H 0.0584 1.2432 0.6943 0.058 Uiso 1 1 calc R U . . .
N21 N 0.3309(3) 0.8735(2) 0.70860(18) 0.0305(15) Uani 1 1 d . . . . .
N22 N 0.3756(3) 0.7992(3) 0.6817(2) 0.0400(17) Uani 1 1 d . . . . .
N23 N 0.4023(3) 0.8925(3) 0.7633(2) 0.0471(19) Uani 1 1 d . . . . .
N24 N 0.4840(4) 0.8310(4) 0.7643(3) 0.089(4) Uani 1 1 d . . . . .
N25 N 0.4923(6) 0.7579(5) 0.7187(4) 0.143(6) Uani 1 1 d . U . . .
H25A H 0.5255 0.7485 0.7309 0.172 Uiso 1 1 calc R U . . .
H25B H 0.4785 0.7389 0.6978 0.172 Uiso 1 1 calc R U . . .
N26 N 0.2738(3) 1.1415(2) 0.69480(18) 0.0283(14) Uani 1 1 d . . . . .
N27 N 0.2882(3) 1.2212(3) 0.6626(2) 0.0378(17) Uani 1 1 d . . . . .
N28 N 0.3469(3) 1.1508(3) 0.74970(19) 0.0360(16) Uani 1 1 d . . . . .
N29 N 0.3994(5) 1.2328(4) 0.7466(3) 0.082(3) Uani 1 1 d . . . . .
N30 N 0.3833(6) 1.2976(5) 0.6998(4) 0.134(6) Uani 1 1 d . . . . .
H30A H 0.4129 1.3150 0.7112 0.161 Uiso 1 1 calc R U . . .
H30B H 0.3642 1.3116 0.6786 0.161 Uiso 1 1 calc R U . . .
N31 N 0.4531(3) 0.8838(3) 0.5638(2) 0.0382(16) Uani 1 1 d . . . . .
N32 N 0.4487(3) 0.8044(3) 0.5978(2) 0.0469(19) Uani 1 1 d . . . . .
N33 N 0.5557(4) 0.9044(3) 0.5792(3) 0.058(2) Uani 1 1 d . . . . .
N34 N 0.6058(4) 0.8356(5) 0.6146(4) 0.107(4) Uani 1 1 d . . . . .
N35 N 0.5627(5) 0.7515(4) 0.6311(4) 0.103(4) Uani 1 1 d . . . . .
H35B H 0.5322 0.7297 0.6307 0.123 Uiso 1 1 calc R U . . .
H35C H 0.5968 0.7404 0.6409 0.123 Uiso 1 1 calc R U . . .
N36 N 0.4022(3) 1.1550(3) 0.5528(2) 0.0377(16) Uani 1 1 d . . . . .
N37 N 0.3647(3) 1.2306(3) 0.5805(2) 0.0475(19) Uani 1 1 d . . . . .
N38 N 0.5041(3) 1.1689(3) 0.5714(3) 0.061(2) Uani 1 1 d . . . . .
N39 N 0.5220(4) 1.2544(5) 0.6044(5) 0.123(5) Uani 1 1 d . . . . .
N40 N 0.4505(4) 1.3202(4) 0.6106(3) 0.081(3) Uani 1 1 d . . . . .
H40B H 0.4777 1.3428 0.6190 0.097 Uiso 1 1 calc R U . . .
H40C H 0.4135 1.3307 0.6085 0.097 Uiso 1 1 calc R U . . .
C1 C 0.0774(3) 0.9414(3) 0.5043(2) 0.0278(17) Uani 1 1 d . . . . .
C2 C 0.0823(4) 0.8911(3) 0.4856(2) 0.0339(19) Uani 1 1 d . . . . .
C3 C 0.0734(4) 0.8827(4) 0.4432(2) 0.040(2) Uani 1 1 d . . . . .
H3A H 0.0761 0.8477 0.4318 0.048 Uiso 1 1 calc R U . . .
C4 C 0.0605(4) 0.9257(4) 0.4179(3) 0.049(2) Uani 1 1 d . . . . .
H4A H 0.0541 0.9204 0.3889 0.059 Uiso 1 1 calc R U . . .
C5 C 0.0570(4) 0.9752(4) 0.4342(2) 0.042(2) Uani 1 1 d . . . . .
H5A H 0.0498 1.0047 0.4162 0.050 Uiso 1 1 calc R U . . .
C6 C 0.0637(4) 0.9845(3) 0.4777(2) 0.0354(19) Uani 1 1 d . . . . .
C7 C -0.0472(4) 1.0421(3) 0.5395(3) 0.0365(19) Uani 1 1 d . . . . .
C8 C -0.0189(4) 1.0589(3) 0.5028(3) 0.041(2) Uani 1 1 d . . . . .
C9 C -0.0516(5) 1.0821(4) 0.4710(3) 0.059(3) Uani 1 1 d . . . . .
H9A H -0.0325 1.0926 0.4459 0.071 Uiso 1 1 calc R U . . .
C10 C -0.1114(5) 1.0902(5) 0.4754(3) 0.070(3) Uani 1 1 d . . . . .
H10A H -0.1329 1.1074 0.4538 0.085 Uiso 1 1 calc R U . . .
C11 C -0.1400(5) 1.0736(4) 0.5105(3) 0.061(3) Uani 1 1 d . . . . .
H11A H -0.1815 1.0780 0.5127 0.073 Uiso 1 1 calc R U . . .
C12 C -0.1092(4) 1.0506(3) 0.5426(3) 0.045(2) Uani 1 1 d . . . . .
C13 C -0.1285(3) 0.9209(3) 0.5933(2) 0.0327(18) Uani 1 1 d . . . . .
C14 C -0.1678(4) 0.9627(3) 0.5806(3) 0.046(2) Uani 1 1 d . . . . .
C15 C -0.2228(5) 0.9503(4) 0.5632(4) 0.077(4) Uani 1 1 d . . . . .
H15A H -0.2496 0.9781 0.5561 0.092 Uiso 1 1 calc R U . . .
C16 C -0.2381(6) 0.8960(5) 0.5562(5) 0.096(5) Uani 1 1 d . . . . .
H16A H -0.2727 0.8871 0.5411 0.115 Uiso 1 1 calc R U . . .
C17 C -0.2013(5) 0.8557(5) 0.5720(4) 0.076(4) Uani 1 1 d . . . . .
H17A H -0.2134 0.8193 0.5707 0.091 Uiso 1 1 calc R U . . .
C18 C -0.1490(4) 0.8683(3) 0.5890(3) 0.044(2) Uani 1 1 d . . . . .
C19 C -0.0047(3) 0.8222(3) 0.5593(2) 0.0270(17) Uani 1 1 d . . . . .
C20 C -0.0594(4) 0.7953(3) 0.5665(3) 0.036(2) Uani 1 1 d . . . . .
C21 C -0.0764(5) 0.7539(3) 0.5411(3) 0.054(3) Uani 1 1 d . . . . .
H21A H -0.1134 0.7369 0.5456 0.065 Uiso 1 1 calc R U . . .
C22 C -0.0410(5) 0.7369(4) 0.5096(3) 0.063(3) Uani 1 1 d . . . . .
H22A H -0.0532 0.7074 0.4930 0.076 Uiso 1 1 calc R U . . .
C23 C 0.0110(5) 0.7609(3) 0.5013(3) 0.055(3) Uani 1 1 d . . . . .
H23A H 0.0346 0.7488 0.4786 0.065 Uiso 1 1 calc R U . . .
C24 C 0.0302(4) 0.8035(3) 0.5260(2) 0.036(2) Uani 1 1 d . . . . .
C25 C 0.2567(3) 0.8912(3) 0.8013(2) 0.0272(17) Uani 1 1 d . . . . .
C26 C 0.2066(4) 0.8615(3) 0.7878(2) 0.0323(18) Uani 1 1 d . . . . .
C27 C 0.1819(4) 0.8214(3) 0.8123(3) 0.039(2) Uani 1 1 d . . . . .
H27A H 0.1493 0.8014 0.8020 0.047 Uiso 1 1 calc R U . . .
C28 C 0.2040(4) 0.8104(4) 0.8516(3) 0.047(2) Uani 1 1 d . . . . .
H28A H 0.1872 0.7826 0.8680 0.056 Uiso 1 1 calc R U . . .
C29 C 0.2517(4) 0.8408(3) 0.8667(3) 0.043(2) Uani 1 1 d . . . . .
H29A H 0.2658 0.8346 0.8941 0.051 Uiso 1 1 calc R U . . .
C30 C 0.2783(4) 0.8795(3) 0.8422(2) 0.0359(19) Uani 1 1 d . . . . .
C31 C 0.3097(3) 1.0200(3) 0.8590(2) 0.0288(17) Uani 1 1 d . . . . .
C32 C 0.3133(4) 0.9740(3) 0.8842(2) 0.0335(19) Uani 1 1 d . . . . .
C33 C 0.3028(4) 0.9772(4) 0.9259(2) 0.041(2) Uani 1 1 d . . . . .
H33A H 0.3060 0.9458 0.9426 0.049 Uiso 1 1 calc R U . . .
C34 C 0.2877(4) 1.0250(3) 0.9444(2) 0.042(2) Uani 1 1 d . . . . .
H34A H 0.2815 1.0269 0.9736 0.050 Uiso 1 1 calc R U . . .
C35 C 0.2818(3) 1.0699(3) 0.9200(2) 0.0347(19) Uani 1 1 d . . . . .
H35A H 0.2695 1.1026 0.9324 0.042 Uiso 1 1 calc R U . . .
C36 C 0.2934(3) 1.0683(3) 0.8774(2) 0.0316(18) Uani 1 1 d . . . . .
C37 C 0.2098(3) 1.1131(3) 0.7899(2) 0.0270(16) Uani 1 1 d . . . . .
C38 C 0.2238(4) 1.1374(3) 0.8280(2) 0.0335(19) Uani 1 1 d . . . . .
C39 C 0.1851(4) 1.1719(3) 0.8479(2) 0.0355(19) Uani 1 1 d . . . . .
H39A H 0.1968 1.1894 0.8728 0.043 Uiso 1 1 calc R U . . .
C40 C 0.1290(4) 1.1812(3) 0.8313(2) 0.040(2) Uani 1 1 d . . . . .
H40A H 0.1022 1.2041 0.8455 0.048 Uiso 1 1 calc R U . . .
C41 C 0.1128(4) 1.1568(3) 0.7941(2) 0.0345(19) Uani 1 1 d . . . . .
H41A H 0.0751 1.1636 0.7823 0.041 Uiso 1 1 calc R U . . .
C42 C 0.1523(3) 1.1221(3) 0.7741(2) 0.0281(17) Uani 1 1 d . . . . .
C43 C 0.1517(3) 0.9831(3) 0.7354(2) 0.0236(16) Uani 1 1 d . . . . .
C44 C 0.1120(3) 1.0251(3) 0.7405(2) 0.0270(17) Uani 1 1 d . . . . .
C45 C 0.0550(3) 1.0160(3) 0.7554(2) 0.0331(18) Uani 1 1 d . . . . .
H45A H 0.0288 1.0454 0.7586 0.040 Uiso 1 1 calc R U . . .
C46 C 0.0361(4) 0.9657(3) 0.7656(3) 0.039(2) Uani 1 1 d . . . . .
H46A H -0.0026 0.9600 0.7759 0.047 Uiso 1 1 calc R U . . .
C47 C 0.0755(3) 0.9224(3) 0.7605(2) 0.0333(18) Uani 1 1 d . . . . .
H47A H 0.0632 0.8870 0.7671 0.040 Uiso 1 1 calc R U . . .
C48 C 0.1315(3) 0.9315(3) 0.7459(2) 0.0260(16) Uani 1 1 d . . . . .
C49 C 0.3860(3) 1.0061(3) 0.4509(2) 0.0330(19) Uani 1 1 d . . . . .
C50 C 0.3869(3) 0.9569(3) 0.4299(2) 0.0323(18) Uani 1 1 d . . . . .
C51 C 0.3731(4) 0.9527(4) 0.3879(3) 0.043(2) Uani 1 1 d . . . . .
H51A H 0.3746 0.9189 0.3744 0.052 Uiso 1 1 calc R U . . .
C52 C 0.3574(4) 0.9977(4) 0.3658(3) 0.048(2) Uani 1 1 d . . . . .
H52A H 0.3475 0.9949 0.3372 0.058 Uiso 1 1 calc R U . . .
C53 C 0.3561(4) 1.0466(3) 0.3852(2) 0.0375(19) Uani 1 1 d . . . . .
H53A H 0.3453 1.0776 0.3699 0.045 Uiso 1 1 calc R U . . .
C54 C 0.3702(3) 1.0511(3) 0.4263(2) 0.0320(18) Uani 1 1 d . . . . .
C55 C 0.4860(4) 1.1342(3) 0.4633(2) 0.0346(19) Uani 1 1 d . . . . .
C56 C 0.4391(4) 1.1427(3) 0.4371(3) 0.038(2) Uani 1 1 d . . . . .
C57 C 0.4455(5) 1.1716(4) 0.4006(3) 0.052(2) Uani 1 1 d . . . . .
H57A H 0.4128 1.1760 0.3824 0.062 Uiso 1 1 calc R U . . .
C58 C 0.4987(5) 1.1939(4) 0.3908(3) 0.061(3) Uani 1 1 d . . . . .
H58A H 0.5030 1.2138 0.3657 0.073 Uiso 1 1 calc R U . . .
C59 C 0.5466(5) 1.1875(4) 0.4173(3) 0.053(2) Uani 1 1 d . . . . .
H59A H 0.5834 1.2034 0.4105 0.063 Uiso 1 1 calc R U . . .
C60 C 0.5409(4) 1.1580(3) 0.4536(3) 0.042(2) Uani 1 1 d . . . . .
C61 C 0.6235(3) 1.0456(3) 0.4860(3) 0.038(2) Uani 1 1 d . . . . .
C62 C 0.6404(4) 1.0949(4) 0.4697(3) 0.048(2) Uani 1 1 d . . . . .
C63 C 0.6862(4) 1.1001(4) 0.4425(3) 0.064(3) Uani 1 1 d . . . . .
H63A H 0.6971 1.1347 0.4328 0.077 Uiso 1 1 calc R U . . .
C64 C 0.7166(5) 1.0561(4) 0.4289(4) 0.075(4) Uani 1 1 d . . . . .
H64A H 0.7477 1.0600 0.4094 0.090 Uiso 1 1 calc R U . . .
C65 C 0.7017(5) 1.0056(4) 0.4439(3) 0.062(3) Uani 1 1 d . . . . .
H65A H 0.7231 0.9751 0.4349 0.075 Uiso 1 1 calc R U . . .
C66 C 0.6556(4) 0.9997(4) 0.4720(3) 0.047(2) Uani 1 1 d . . . . .
C67 C 0.5247(4) 0.9160(3) 0.4719(3) 0.0362(19) Uani 1 1 d . . . . .
C68 C 0.5844(4) 0.9078(4) 0.4623(3) 0.046(2) Uani 1 1 d . . . . .
C69 C 0.6022(5) 0.8747(4) 0.4309(3) 0.060(3) Uani 1 1 d . . . . .
H69A H 0.6430 0.8696 0.4255 0.072 Uiso 1 1 calc R U . . .
C70 C 0.5592(5) 0.8476(4) 0.4061(4) 0.067(3) Uani 1 1 d . . . . .
H70A H 0.5711 0.8238 0.3846 0.080 Uiso 1 1 calc R U . . .
C71 C 0.4999(5) 0.8564(4) 0.4138(3) 0.057(3) Uani 1 1 d . . . . .
H71A H 0.4709 0.8397 0.3970 0.068 Uiso 1 1 calc R U . . .
C72 C 0.4831(4) 0.8897(3) 0.4461(3) 0.039(2) Uani 1 1 d . . . . .
C73 C 0.1931(4) 0.9155(3) 0.6400(2) 0.0358(19) Uani 1 1 d . . . . .
H73A H 0.1632 0.9138 0.6607 0.043 Uiso 1 1 calc R U . . .
C74 C 0.2758(4) 0.9267(3) 0.6115(3) 0.040(2) Uani 1 1 d . . . . .
C75 C 0.2327(4) 0.9138(3) 0.5796(3) 0.0366(19) Uani 1 1 d . . . . .
C76 C 0.2971(4) 0.9231(4) 0.5299(3) 0.054(3) Uani 1 1 d . . . . .
H76A H 0.3073 0.9213 0.5013 0.065 Uiso 1 1 calc R U . . .
C77 C 0.3320(4) 0.9385(3) 0.5991(3) 0.043(2) Uani 1 1 d . . . . .
C78 C 0.1682(4) 1.0379(3) 0.6323(2) 0.037(2) Uani 1 1 d . . . . .
H78A H 0.1387 1.0310 0.6526 0.044 Uiso 1 1 calc R U . . .
C79 C 0.2080(3) 1.0455(3) 0.5723(2) 0.0273(17) Uani 1 1 d . . . . .
C80 C 0.2490(4) 1.0580(3) 0.6046(2) 0.0333(19) Uani 1 1 d . . . . .
C81 C 0.3065(4) 1.0679(3) 0.5926(3) 0.0352(19) Uani 1 1 d . . . . .
C82 C 0.2732(4) 1.0581(3) 0.5232(3) 0.044(2) Uani 1 1 d . . . . .
H82A H 0.2835 1.0599 0.4946 0.053 Uiso 1 1 calc R U . . .
C83 C 0.1587(4) 0.7872(4) 0.6250(3) 0.045(2) Uani 1 1 d . . . . .
H83A H 0.1907 0.7910 0.6061 0.053 Uiso 1 1 calc R U . . .
C84 C 0.0764(4) 0.8012(3) 0.6548(2) 0.0328(18) Uani 1 1 d . . . . .
C85 C 0.1069(4) 0.7582(3) 0.6735(3) 0.047(2) Uani 1 1 d . . . . .
C86 C 0.0796(5) 0.7335(4) 0.7078(3) 0.059(3) Uani 1 1 d . . . . .
C87 C 0.0024(4) 0.7936(4) 0.6992(3) 0.050(2) Uani 1 1 d . . . . .
H87A H -0.0346 0.8058 0.7093 0.061 Uiso 1 1 calc R U . . .
C88 C 0.0964(4) 1.1391(3) 0.5968(3) 0.042(2) Uani 1 1 d . . . . .
H88A H 0.1262 1.1413 0.5761 0.051 Uiso 1 1 calc R U . . .
C89 C 0.0243(4) 1.1097(3) 0.6332(3) 0.0360(19) Uani 1 1 d . . . . .
C90 C 0.0414(4) 1.1590(3) 0.6494(2) 0.037(2) Uani 1 1 d . . . . .
C91 C 0.0134(4) 1.1778(4) 0.6849(3) 0.048(2) Uani 1 1 d . . . . .
C92 C -0.0469(4) 1.1022(3) 0.6823(3) 0.046(2) Uani 1 1 d . . . . .
H92A H -0.0799 1.0839 0.6937 0.055 Uiso 1 1 calc R U . . .
C93 C 0.3309(4) 0.8333(3) 0.6799(2) 0.0335(19) Uani 1 1 d . . . . .
H93A H 0.3004 0.8298 0.6598 0.040 Uiso 1 1 calc R U . . .
C94 C 0.3811(4) 0.8634(3) 0.7302(2) 0.0359(19) Uani 1 1 d . . . . .
C95 C 0.4081(4) 0.8191(4) 0.7148(3) 0.046(2) Uani 1 1 d . . . . .
C96 C 0.4621(5) 0.8025(5) 0.7323(4) 0.076(4) Uani 1 1 d . . . . .
C97 C 0.4546(5) 0.8744(4) 0.7771(3) 0.064(3) Uani 1 1 d . . . . .
H97A H 0.4728 0.8949 0.7985 0.077 Uiso 1 1 calc R U . . .
C98 C 0.2588(3) 1.1750(3) 0.6644(2) 0.0282(17) Uani 1 1 d . . . . .
H98A H 0.2286 1.1664 0.6450 0.034 Uiso 1 1 calc R U . . .
C99 C 0.3167(3) 1.1680(3) 0.7159(2) 0.0317(18) Uani 1 1 d . . . . .
C100 C 0.3251(4) 1.2170(3) 0.6974(3) 0.040(2) Uani 1 1 d . . . . .
C101 C 0.3676(5) 1.2501(4) 0.7146(3) 0.072(4) Uani 1 1 d . . . . .
C102 C 0.3852(5) 1.1853(4) 0.7629(3) 0.067(3) Uani 1 1 d . . . . .
H10B H 0.4060 1.1755 0.7874 0.080 Uiso 1 1 calc R U . . .
C103 C 0.4214(4) 0.8430(3) 0.5756(3) 0.042(2) Uani 1 1 d . . . . .
H10C H 0.3807 0.8404 0.5688 0.050 Uiso 1 1 calc R U . . .
C104 C 0.5077(4) 0.8730(4) 0.5807(3) 0.048(2) Uani 1 1 d . . . . .
C105 C 0.5057(4) 0.8230(4) 0.6004(3) 0.051(2) Uani 1 1 d . . . . .
C106 C 0.5572(5) 0.8026(5) 0.6163(4) 0.078(4) Uani 1 1 d . . . . .
C107 C 0.6017(5) 0.8842(5) 0.5979(4) 0.082(4) Uani 1 1 d . . . . .
H10D H 0.6356 0.9064 0.5996 0.099 Uiso 1 1 calc R U . . .
C108 C 0.3545(4) 1.1849(3) 0.5600(3) 0.039(2) Uani 1 1 d . . . . .
H10E H 0.3161 1.1745 0.5512 0.047 Uiso 1 1 calc R U . . .
C109 C 0.4467(4) 1.1828(4) 0.5694(3) 0.044(2) Uani 1 1 d . . . . .
C110 C 0.4247(4) 1.2314(4) 0.5858(3) 0.054(2) Uani 1 1 d . . . . .
C111 C 0.4653(5) 1.2693(5) 0.6008(4) 0.084(4) Uani 1 1 d . . . . .
C112 C 0.5381(5) 1.2050(7) 0.5896(5) 0.107(5) Uani 1 1 d . . . . .
H11B H 0.5785 1.1956 0.5927 0.128 Uiso 1 1 calc R U . . .
C113 C -0.0856(4) 0.9436(4) 0.7036(3) 0.046(2) Uani 1 1 d . . . . .
H113 H -0.1026 0.9445 0.7306 0.055 Uiso 1 1 calc R U . . .
C114 C 0.4545(4) 1.0395(4) 0.8016(3) 0.052(2) Uani 1 1 d . . . . .
H114 H 0.4948 1.0478 0.8065 0.063 Uiso 1 1 calc R U . . .
C115 C 0.6281(5) 1.0522(5) 0.6030(3) 0.066(3) Uani 1 1 d . . . . .
H11C H 0.6572 1.0575 0.6239 0.079 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 O4 2.015(5) . ?
Co1 O1 2.016(5) . ?
Co1 N1 2.032(7) . ?
Co1 N11 2.123(6) . ?
Co1 S1 2.460(2) . ?
Co2 O1 2.012(5) . ?
Co2 O2 2.015(5) . ?
Co2 N6 2.083(7) . ?
Co2 N16 2.162(7) . ?
Co2 S2 2.470(2) . ?
Co2 Cl1 2.729(2) . ?
Co3 O3 1.997(5) . ?
Co3 O2 2.001(5) . ?
Co3 O14 2.037(6) . ?
Co3 N18 2.097(7) . ?
Co3 S3 2.545(2) . ?
Co3 Cl1 2.625(2) . ?
Co4 O3 1.988(5) . ?
Co4 O4 2.014(5) . ?
Co4 O13 2.037(5) . ?
Co4 N13 2.090(6) . ?
Co4 S4 2.517(2) . ?
Co4 Cl1 2.604(2) . ?
Co5 O8 2.016(5) . ?
Co5 O5 2.043(5) . ?
Co5 N21 2.078(6) . ?
Co5 N2 2.112(6) . ?
Co5 S5 2.520(2) . ?
Co5 Cl2 2.649(2) . ?
Co6 O6 1.972(5) . ?
Co6 O5 2.008(5) . ?
Co6 N23 2.055(7) . ?
Co6 O16 2.061(6) . ?
Co6 S6 2.495(2) . ?
Co7 O6 1.964(5) . ?
Co7 O7 2.002(5) . ?
Co7 O15 2.060(6) . ?
Co7 N28 2.070(6) . ?
Co7 S7 2.485(2) . ?
Co7 Cl2 2.715(2) . ?
Co8 O7 2.031(4) . ?
Co8 O8 2.032(5) . ?
Co8 N7 2.112(6) . ?
Co8 N26 2.130(6) . ?
Co8 S8 2.513(2) . ?
Co8 Cl2 2.683(2) . ?
Co9 O9 2.020(5) . ?
Co9 O12 2.037(5) . ?
Co9 N31 2.093(7) . ?
Co9 N4 2.117(7) . ?
Co9 S9 2.518(2) . ?
Co9 Cl3 2.695(2) . ?
Co10 O9 2.020(5) . ?
Co10 O10 2.029(6) . ?
Co10 N36 2.103(7) . ?
Co10 N9 2.131(7) . ?
Co10 S12 2.500(2) . ?
Co10 Cl3 2.673(2) . ?
Co11 O10 1.995(6) . ?
Co11 O11 2.013(6) . ?
Co11 O17 2.033(7) . ?
Co11 N38 2.098(8) . ?
Co11 S11 2.499(3) . ?
Co11 Cl3 2.734(3) . ?
Co12 O11 1.986(6) . ?
Co12 O12 2.016(6) . ?
Co12 O18 2.046(8) . ?
Co12 N33 2.077(8) . ?
Co12 S10 2.494(3) . ?
Co12 Cl3 2.704(2) . ?
Co13 N27 1.987(6) . ?
Co13 N37 2.023(8) . ?
Co13 Cl4 2.256(2) . ?
Co13 Cl5 2.267(3) . ?
Co14 N22 2.025(7) . ?
Co14 N32 2.028(8) . ?
Co14 Cl7 2.244(3) . ?
Co14 Cl6 2.250(3) . ?
S1 C2 1.787(8) . ?
S1 C24 1.788(9) . ?
S2 C6 1.777(9) . ?
S2 C8 1.783(10) . ?
S3 C14 1.777(9) . ?
S3 C12 1.797(10) . ?
S4 C20 1.781(9) . ?
S4 C18 1.788(9) . ?
S5 C26 1.765(8) . ?
S5 C48 1.804(7) . ?
S6 C30 1.767(9) . ?
S6 C32 1.801(8) . ?
S7 C36 1.766(8) . ?
S7 C38 1.804(8) . ?
S8 C42 1.783(7) . ?
S8 C44 1.788(7) . ?
S9 C72 1.789(9) . ?
S9 C50 1.795(8) . ?
S10 C66 1.759(9) . ?
S10 C68 1.785(10) . ?
S11 C60 1.777(9) . ?
S11 C62 1.805(10) . ?
S12 C54 1.793(8) . ?
S12 C56 1.802(8) . ?
O1 C1 1.316(8) . ?
O2 C7 1.333(9) . ?
O3 C13 1.293(9) . ?
O4 C19 1.312(8) . ?
O5 C25 1.288(9) . ?
O6 C31 1.332(8) . ?
O7 C37 1.327(9) . ?
O8 C43 1.324(8) . ?
O9 C49 1.331(9) . ?
O10 C55 1.350(9) . ?
O11 C61 1.302(9) . ?
O12 C67 1.308(9) . ?
O13 C113 1.241(11) . ?
O14 C113 1.264(11) . ?
O15 C114 1.237(11) . ?
O16 C114 1.250(11) . ?
O17 C115 1.277(12) . ?
O18 C115 1.272(12) . ?
N1 C73 1.350(9) . ?
N1 C75 1.350(10) . ?
N2 C73 1.346(10) . ?
N2 C74 1.381(10) . ?
N3 C76 1.318(12) . ?
N3 C75 1.338(11) . ?
N4 C76 1.358(13) . ?
N4 C77 1.408(11) . ?
N5 C77 1.305(11) . ?
N6 C78 1.329(9) . ?
N6 C79 1.340(10) . ?
N7 C78 1.348(10) . ?
N7 C80 1.375(10) . ?
N8 C82 1.317(11) . ?
N8 C79 1.343(10) . ?
N9 C82 1.343(11) . ?
N9 C81 1.388(10) . ?
N10 C81 1.333(10) . ?
N11 C84 1.347(10) . ?
N11 C83 1.362(10) . ?
N12 C83 1.313(11) . ?
N12 C85 1.329(11) . ?
N13 C87 1.319(10) . ?
N13 C84 1.347(10) . ?
N14 C87 1.333(11) . ?
N14 C86 1.367(12) . ?
N15 C86 1.309(12) . ?
N16 C88 1.338(10) . ?
N16 C89 1.356(11) . ?
N17 C88 1.346(10) . ?
N17 C90 1.366(11) . ?
N18 C92 1.319(11) . ?
N18 C89 1.395(11) . ?
N19 C92 1.346(11) . ?
N19 C91 1.367(12) . ?
N20 C91 1.354(11) . ?
N21 C94 1.355(10) . ?
N21 C93 1.362(10) . ?
N22 C93 1.325(10) . ?
N22 C95 1.385(11) . ?
N23 C97 1.345(11) . ?
N23 C94 1.374(10) . ?
N24 C97 1.336(13) . ?
N24 C96 1.345(13) . ?
N25 C96 1.379(14) . ?
N26 C98 1.329(9) . ?
N26 C99 1.356(9) . ?
N27 C98 1.333(10) . ?
N27 C100 1.401(10) . ?
N28 C102 1.294(11) . ?
N28 C99 1.352(10) . ?
N29 C101 1.328(13) . ?
N29 C102 1.336(12) . ?
N30 C101 1.326(13) . ?
N31 C103 1.304(11) . ?
N31 C104 1.378(12) . ?
N32 C103 1.349(11) . ?
N32 C105 1.375(12) . ?
N33 C107 1.304(12) . ?
N33 C104 1.343(12) . ?
N34 C107 1.329(14) . ?
N34 C106 1.378(15) . ?
N35 C106 1.368(14) . ?
N36 C108 1.333(10) . ?
N36 C109 1.334(11) . ?
N37 C108 1.336(10) . ?
N37 C110 1.371(12) . ?
N38 C112 1.322(14) . ?
N38 C109 1.350(12) . ?
N39 C111 1.344(15) . ?
N39 C112 1.371(17) . ?
N40 C111 1.351(14) . ?
C1 C2 1.396(11) . ?
C1 C6 1.409(11) . ?
C2 C3 1.393(11) . ?
C3 C4 1.376(12) . ?
C4 C5 1.344(13) . ?
C5 C6 1.426(11) . ?
C7 C8 1.406(12) . ?
C7 C12 1.425(12) . ?
C8 C9 1.389(12) . ?
C9 C10 1.380(15) . ?
C10 C11 1.363(15) . ?
C11 C12 1.372(13) . ?
C13 C18 1.400(11) . ?
C13 C14 1.431(11) . ?
C14 C15 1.403(13) . ?
C15 C16 1.415(16) . ?
C16 C17 1.403(16) . ?
C17 C18 1.343(13) . ?
C19 C24 1.410(11) . ?
C19 C20 1.429(11) . ?
C20 C21 1.372(12) . ?
C21 C22 1.359(14) . ?
C22 C23 1.349(14) . ?
C23 C24 1.398(12) . ?
C25 C26 1.424(11) . ?
C25 C30 1.433(10) . ?
C26 C27 1.392(11) . ?
C27 C28 1.383(12) . ?
C28 C29 1.408(13) . ?
C29 C30 1.385(12) . ?
C31 C36 1.394(11) . ?
C31 C32 1.406(11) . ?
C32 C33 1.364(11) . ?
C33 C34 1.376(12) . ?
C34 C35 1.373(11) . ?
C35 C36 1.394(10) . ?
C37 C38 1.403(10) . ?
C37 C42 1.418(10) . ?
C38 C39 1.385(11) . ?
C39 C40 1.397(12) . ?
C40 C41 1.391(11) . ?
C41 C42 1.401(11) . ?
C43 C44 1.390(10) . ?
C43 C48 1.407(10) . ?
C44 C45 1.397(10) . ?
C45 C46 1.366(11) . ?
C46 C47 1.410(11) . ?
C47 C48 1.372(10) . ?
C49 C50 1.402(11) . ?
C49 C54 1.420(11) . ?
C50 C51 1.390(11) . ?
C51 C52 1.375(12) . ?
C52 C53 1.370(12) . ?
C53 C54 1.361(11) . ?
C55 C56 1.374(12) . ?
C55 C60 1.413(12) . ?
C56 C57 1.383(12) . ?
C57 C58 1.366(13) . ?
C58 C59 1.389(14) . ?
C59 C60 1.385(12) . ?
C61 C62 1.391(12) . ?
C61 C66 1.429(12) . ?
C62 C63 1.363(13) . ?
C63 C64 1.366(14) . ?
C64 C65 1.391(14) . ?
C65 C66 1.387(12) . ?
C67 C68 1.404(12) . ?
C67 C72 1.416(12) . ?
C68 C69 1.364(13) . ?
C69 C70 1.429(15) . ?
C70 C71 1.384(14) . ?
C71 C72 1.383(12) . ?
C74 C77 1.365(12) . ?
C74 C75 1.452(12) . ?
C79 C80 1.427(11) . ?
C80 C81 1.380(11) . ?
C84 C85 1.410(11) . ?
C85 C86 1.405(13) . ?
C89 C90 1.392(11) . ?
C90 C91 1.387(12) . ?
C94 C95 1.357(11) . ?
C95 C96 1.409(13) . ?
C99 C100 1.375(11) . ?
C100 C101 1.383(12) . ?
C104 C105 1.399(13) . ?
C105 C106 1.372(14) . ?
C109 C110 1.415(12) . ?
C110 C111 1.405(14) . ?

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
O4 Co1 O1 95.0(2) . . ?
O4 Co1 N1 165.5(2) . . ?
O1 Co1 N1 95.0(2) . . ?
O4 Co1 N11 85.0(2) . . ?
O1 Co1 N11 179.5(2) . . ?
N1 Co1 N11 85.2(3) . . ?
O4 Co1 S1 82.43(15) . . ?
O1 Co1 S1 83.05(15) . . ?
N1 Co1 S1 109.26(19) . . ?
N11 Co1 S1 96.49(19) . . ?
O1 Co2 O2 97.7(2) . . ?
O1 Co2 N6 97.1(2) . . ?
O2 Co2 N6 161.0(2) . . ?
O1 Co2 N16 178.7(3) . . ?
O2 Co2 N16 83.3(2) . . ?
N6 Co2 N16 82.1(3) . . ?
O1 Co2 S2 82.99(14) . . ?
O2 Co2 S2 82.71(15) . . ?
N6 Co2 S2 110.94(18) . . ?
N16 Co2 S2 96.29(19) . . ?
O1 Co2 Cl1 81.84(14) . . ?
O2 Co2 Cl1 79.85(15) . . ?
N6 Co2 Cl1 90.53(17) . . ?
N16 Co2 Cl1 99.21(19) . . ?
S2 Co2 Cl1 155.06(7) . . ?
O3 Co3 O2 90.4(2) . . ?
O3 Co3 O14 87.7(2) . . ?
O2 Co3 O14 177.2(2) . . ?
O3 Co3 N18 175.9(2) . . ?
O2 Co3 N18 92.1(2) . . ?
O14 Co3 N18 89.6(3) . . ?
O3 Co3 S3 80.56(15) . . ?
O2 Co3 S3 81.78(15) . . ?
O14 Co3 S3 99.98(19) . . ?
N18 Co3 S3 103.01(19) . . ?
O3 Co3 Cl1 83.16(14) . . ?
O2 Co3 Cl1 82.76(15) . . ?
O14 Co3 Cl1 94.92(18) . . ?
N18 Co3 Cl1 93.93(19) . . ?
S3 Co3 Cl1 157.40(8) . . ?
O3 Co4 O4 89.3(2) . . ?
O3 Co4 O13 88.5(2) . . ?
O4 Co4 O13 177.6(2) . . ?
O3 Co4 N13 177.5(2) . . ?
O4 Co4 N13 90.7(2) . . ?
O13 Co4 N13 91.6(2) . . ?
O3 Co4 S4 81.65(15) . . ?
O4 Co4 S4 82.04(15) . . ?
O13 Co4 S4 98.59(17) . . ?
N13 Co4 S4 95.85(19) . . ?
O3 Co4 Cl1 83.89(15) . . ?
O4 Co4 Cl1 83.12(14) . . ?
O13 Co4 Cl1 95.67(17) . . ?
N13 Co4 Cl1 98.60(19) . . ?
S4 Co4 Cl1 159.36(7) . . ?
O8 Co5 O5 94.34(19) . . ?
O8 Co5 N21 176.5(2) . . ?
O5 Co5 N21 85.7(2) . . ?
O8 Co5 N2 90.9(2) . . ?
O5 Co5 N2 173.4(2) . . ?
N21 Co5 N2 89.4(2) . . ?
O8 Co5 S5 82.08(14) . . ?
O5 Co5 S5 79.87(16) . . ?
N21 Co5 S5 101.37(19) . . ?
N2 Co5 S5 96.78(19) . . ?
O8 Co5 Cl2 81.23(14) . . ?
O5 Co5 Cl2 83.58(16) . . ?
N21 Co5 Cl2 95.29(18) . . ?
N2 Co5 Cl2 101.34(19) . . ?
S5 Co5 Cl2 155.46(7) . . ?
O6 Co6 O5 88.9(2) . . ?
O6 Co6 N23 178.6(3) . . ?
O5 Co6 N23 91.0(3) . . ?
O6 Co6 O16 90.0(2) . . ?
O5 Co6 O16 175.4(2) . . ?
N23 Co6 O16 90.1(3) . . ?
O6 Co6 S6 82.41(15) . . ?
O5 Co6 S6 83.59(15) . . ?
N23 Co6 S6 98.9(2) . . ?
O16 Co6 S6 100.6(2) . . ?
O6 Co7 O7 91.0(2) . . ?
O6 Co7 O15 90.1(2) . . ?
O7 Co7 O15 174.4(2) . . ?
O6 Co7 N28 178.1(2) . . ?
O7 Co7 N28 90.7(2) . . ?
O15 Co7 N28 88.3(3) . . ?
O6 Co7 S7 83.10(15) . . ?
O7 Co7 S7 83.68(14) . . ?
O15 Co7 S7 101.88(18) . . ?
N28 Co7 S7 96.3(2) . . ?
O6 Co7 Cl2 85.39(15) . . ?
O7 Co7 Cl2 81.93(14) . . ?
O15 Co7 Cl2 92.72(18) . . ?
N28 Co7 Cl2 95.65(19) . . ?
S7 Co7 Cl2 161.37(8) . . ?
O7 Co8 O8 92.1(2) . . ?
O7 Co8 N7 175.3(2) . . ?
O8 Co8 N7 91.8(2) . . ?
O7 Co8 N26 86.9(2) . . ?
O8 Co8 N26 176.4(2) . . ?
N7 Co8 N26 89.4(2) . . ?
O7 Co8 S8 80.31(14) . . ?
O8 Co8 S8 82.73(14) . . ?
N7 Co8 S8 97.58(19) . . ?
N26 Co8 S8 100.52(18) . . ?
O7 Co8 Cl2 82.25(15) . . ?
O8 Co8 Cl2 80.12(14) . . ?
N7 Co8 Cl2 101.01(19) . . ?
N26 Co8 Cl2 96.29(18) . . ?
S8 Co8 Cl2 154.99(7) . . ?
O9 Co9 O12 94.2(2) . . ?
O9 Co9 N31 176.7(2) . . ?
O12 Co9 N31 86.0(2) . . ?
O9 Co9 N4 94.1(2) . . ?
O12 Co9 N4 171.7(3) . . ?
N31 Co9 N4 85.7(3) . . ?
O9 Co9 S9 82.36(14) . . ?
O12 Co9 S9 80.53(16) . . ?
N31 Co9 S9 100.9(2) . . ?
N4 Co9 S9 101.5(2) . . ?
O9 Co9 Cl3 80.68(15) . . ?
O12 Co9 Cl3 81.30(16) . . ?
N31 Co9 Cl3 96.1(2) . . ?
N4 Co9 Cl3 99.1(2) . . ?
S9 Co9 Cl3 154.08(8) . . ?
O9 Co10 O10 96.8(2) . . ?
O9 Co10 N36 177.9(2) . . ?
O10 Co10 N36 84.6(2) . . ?
O9 Co10 N9 92.0(2) . . ?
O10 Co10 N9 171.1(2) . . ?
N36 Co10 N9 86.6(3) . . ?
O9 Co10 S12 82.94(14) . . ?
O10 Co10 S12 81.42(16) . . ?
N36 Co10 S12 98.87(19) . . ?
N9 Co10 S12 101.3(2) . . ?
O9 Co10 Cl3 81.26(15) . . ?
O10 Co10 Cl3 81.08(17) . . ?
N36 Co10 Cl3 97.4(2) . . ?
N9 Co10 Cl3 98.7(2) . . ?
S12 Co10 Cl3 154.77(8) . . ?
O10 Co11 O11 88.7(2) . . ?
O10 Co11 O17 172.3(3) . . ?
O11 Co11 O17 90.7(3) . . ?
O10 Co11 N38 89.7(3) . . ?
O11 Co11 N38 178.3(3) . . ?
O17 Co11 N38 91.0(3) . . ?
O10 Co11 S11 83.81(17) . . ?
O11 Co11 S11 81.09(18) . . ?
O17 Co11 S11 103.6(3) . . ?
N38 Co11 S11 98.1(3) . . ?
O10 Co11 Cl3 80.10(17) . . ?
O11 Co11 Cl3 83.22(18) . . ?
O17 Co11 Cl3 92.2(3) . . ?
N38 Co11 Cl3 97.1(3) . . ?
S11 Co11 Cl3 157.73(9) . . ?
O11 Co12 O12 90.7(2) . . ?
O11 Co12 O18 89.4(3) . . ?
O12 Co12 O18 175.4(3) . . ?
O11 Co12 N33 177.5(3) . . ?
O12 Co12 N33 90.3(3) . . ?
O18 Co12 N33 89.7(3) . . ?
O11 Co12 S10 81.82(17) . . ?
O12 Co12 S10 82.94(16) . . ?
O18 Co12 S10 101.6(2) . . ?
N33 Co12 S10 96.1(2) . . ?
O11 Co12 Cl3 84.50(17) . . ?
O12 Co12 Cl3 81.41(16) . . ?
O18 Co12 Cl3 94.0(2) . . ?
N33 Co12 Cl3 97.9(2) . . ?
S10 Co12 Cl3 159.03(9) . . ?
N27 Co13 N37 104.2(3) . . ?
N27 Co13 Cl4 112.5(2) . . ?
N37 Co13 Cl4 110.0(2) . . ?
N27 Co13 Cl5 104.4(2) . . ?
N37 Co13 Cl5 108.5(2) . . ?
Cl4 Co13 Cl5 116.43(10) . . ?
N22 Co14 N32 102.7(3) . . ?
N22 Co14 Cl7 102.4(2) . . ?
N32 Co14 Cl7 105.7(2) . . ?
N22 Co14 Cl6 115.5(2) . . ?
N32 Co14 Cl6 110.6(2) . . ?
Cl7 Co14 Cl6 118.41(12) . . ?
C2 S1 C24 103.3(4) . . ?
C2 S1 Co1 94.6(3) . . ?
C24 S1 Co1 94.3(3) . . ?
C6 S2 C8 101.5(4) . . ?
C6 S2 Co2 94.3(2) . . ?
C8 S2 Co2 94.8(3) . . ?
C14 S3 C12 105.2(4) . . ?
C14 S3 Co3 94.1(3) . . ?
C12 S3 Co3 93.8(3) . . ?
C20 S4 C18 104.6(4) . . ?
C20 S4 Co4 94.0(3) . . ?
C18 S4 Co4 94.1(3) . . ?
C26 S5 C48 102.6(3) . . ?
C26 S5 Co5 95.1(3) . . ?
C48 S5 Co5 93.8(2) . . ?
C30 S6 C32 104.9(4) . . ?
C30 S6 Co6 92.7(3) . . ?
C32 S6 Co6 94.3(3) . . ?
C36 S7 C38 104.6(4) . . ?
C36 S7 Co7 93.6(3) . . ?
C38 S7 Co7 93.5(3) . . ?
C42 S8 C44 103.6(3) . . ?
C42 S8 Co8 94.7(3) . . ?
C44 S8 Co8 93.4(2) . . ?
C72 S9 C50 102.7(4) . . ?
C72 S9 Co9 94.9(3) . . ?
C50 S9 Co9 94.2(3) . . ?
C66 S10 C68 105.5(4) . . ?
C66 S10 Co12 94.5(3) . . ?
C68 S10 Co12 93.6(3) . . ?
C60 S11 C62 102.8(4) . . ?
C60 S11 Co11 93.1(3) . . ?
C62 S11 Co11 94.7(3) . . ?
C54 S12 C56 101.8(4) . . ?
C54 S12 Co10 94.7(3) . . ?
C56 S12 Co10 94.9(3) . . ?
Co4 Cl1 Co3 76.02(6) . . ?
Co4 Cl1 Co2 122.37(7) . . ?
Co3 Cl1 Co2 76.96(6) . . ?
Co5 Cl2 Co8 79.70(6) . . ?
Co5 Cl2 Co7 119.66(7) . . ?
Co8 Cl2 Co7 76.03(6) . . ?
Co10 Cl3 Co9 79.21(7) . . ?
Co10 Cl3 Co12 121.14(8) . . ?
Co9 Cl3 Co12 76.59(7) . . ?
Co10 Cl3 Co11 76.71(6) . . ?
Co9 Cl3 Co11 123.07(8) . . ?
Co12 Cl3 Co11 73.46(6) . . ?
C1 O1 Co2 121.7(5) . . ?
C1 O1 Co1 121.1(5) . . ?
Co2 O1 Co1 116.4(2) . . ?
C7 O2 Co3 123.6(5) . . ?
C7 O2 Co2 120.9(5) . . ?
Co3 O2 Co2 112.2(2) . . ?
C13 O3 Co4 123.0(5) . . ?
C13 O3 Co3 125.5(5) . . ?
Co4 O3 Co3 107.8(2) . . ?
C19 O4 Co4 121.9(4) . . ?
C19 O4 Co1 120.5(4) . . ?
Co4 O4 Co1 110.7(2) . . ?
C25 O5 Co6 120.3(5) . . ?
C25 O5 Co5 123.2(5) . . ?
Co6 O5 Co5 111.6(2) . . ?
C31 O6 Co7 122.1(5) . . ?
C31 O6 Co6 123.3(5) . . ?
Co7 O6 Co6 110.1(2) . . ?
C37 O7 Co7 119.8(4) . . ?
C37 O7 Co8 122.6(4) . . ?
Co7 O7 Co8 111.0(2) . . ?
C43 O8 Co5 123.5(4) . . ?
C43 O8 Co8 121.1(4) . . ?
Co5 O8 Co8 115.1(2) . . ?
C49 O9 Co10 121.6(5) . . ?
C49 O9 Co9 122.1(5) . . ?
Co10 O9 Co9 115.8(2) . . ?
C55 O10 Co11 121.4(5) . . ?
C55 O10 Co10 122.4(5) . . ?
Co11 O10 Co10 113.0(3) . . ?
C61 O11 Co12 122.7(5) . . ?
C61 O11 Co11 122.5(5) . . ?
Co12 O11 Co11 108.8(3) . . ?
C67 O12 Co12 120.8(5) . . ?
C67 O12 Co9 122.9(5) . . ?
Co12 O12 Co9 111.3(2) . . ?
C113 O13 Co4 128.7(5) . . ?
C113 O14 Co3 129.4(5) . . ?
C114 O15 Co7 130.1(6) . . ?
C114 O16 Co6 127.3(6) . . ?
C115 O17 Co11 131.4(7) . . ?
C115 O18 Co12 131.5(7) . . ?
C73 N1 C75 104.7(7) . . ?
C73 N1 Co1 118.9(6) . . ?
C75 N1 Co1 136.3(5) . . ?
C73 N2 C74 101.1(6) . . ?
C73 N2 Co5 114.4(5) . . ?
C74 N2 Co5 144.3(6) . . ?
C76 N3 C75 110.0(8) . . ?
C76 N4 C77 119.5(7) . . ?
C76 N4 Co9 114.0(6) . . ?
C77 N4 Co9 126.2(6) . . ?
C78 N6 C79 106.3(7) . . ?
C78 N6 Co2 119.1(6) . . ?
C79 N6 Co2 133.6(5) . . ?
C78 N7 C80 100.8(6) . . ?
C78 N7 Co8 115.0(5) . . ?
C80 N7 Co8 144.1(6) . . ?
C82 N8 C79 110.3(7) . . ?
C82 N9 C81 119.9(7) . . ?
C82 N9 Co10 113.6(5) . . ?
C81 N9 Co10 126.5(6) . . ?
C84 N11 C83 103.4(6) . . ?
C84 N11 Co1 129.9(5) . . ?
C83 N11 Co1 126.6(6) . . ?
C83 N12 C85 103.9(7) . . ?
C87 N13 C84 111.9(7) . . ?
C87 N13 Co4 120.7(6) . . ?
C84 N13 Co4 127.1(5) . . ?
C87 N14 C86 118.6(8) . . ?
C88 N16 C89 105.1(7) . . ?
C88 N16 Co2 124.9(6) . . ?
C89 N16 Co2 127.0(5) . . ?
C88 N17 C90 105.3(7) . . ?
C92 N18 C89 113.0(7) . . ?
C92 N18 Co3 121.0(6) . . ?
C89 N18 Co3 125.9(5) . . ?
C92 N19 C91 118.5(8) . . ?
C94 N21 C93 102.1(6) . . ?
C94 N21 Co5 132.7(5) . . ?
C93 N21 Co5 125.1(5) . . ?
C93 N22 C95 102.2(7) . . ?
C93 N22 Co14 120.5(6) . . ?
C95 N22 Co14 132.9(6) . . ?
C97 N23 C94 112.9(8) . . ?
C97 N23 Co6 120.6(6) . . ?
C94 N23 Co6 126.5(6) . . ?
C97 N24 C96 118.7(9) . . ?
C98 N26 C99 104.2(6) . . ?
C98 N26 Co8 127.0(5) . . ?
C99 N26 Co8 128.7(5) . . ?
C98 N27 C100 101.5(6) . . ?
C98 N27 Co13 121.5(5) . . ?
C100 N27 Co13 132.6(6) . . ?
C102 N28 C99 113.1(7) . . ?
C102 N28 Co7 118.6(6) . . ?
C99 N28 Co7 128.0(5) . . ?
C101 N29 C102 117.4(8) . . ?
C103 N31 C104 103.1(7) . . ?
C103 N31 Co9 125.6(6) . . ?
C104 N31 Co9 131.2(6) . . ?
C103 N32 C105 102.9(8) . . ?
C103 N32 Co14 117.4(6) . . ?
C105 N32 Co14 135.9(6) . . ?
C107 N33 C104 113.9(9) . . ?
C107 N33 Co12 118.7(7) . . ?
C104 N33 Co12 126.9(6) . . ?
C107 N34 C106 120.3(10) . . ?
C108 N36 C109 104.8(7) . . ?
C108 N36 Co10 123.6(6) . . ?
C109 N36 Co10 131.6(6) . . ?
C108 N37 C110 104.3(7) . . ?
C108 N37 Co13 115.6(6) . . ?
C110 N37 Co13 136.0(7) . . ?
C112 N38 C109 114.2(9) . . ?
C112 N38 Co11 119.3(8) . . ?
C109 N38 Co11 125.9(6) . . ?
C111 N39 C112 118.3(10) . . ?
O1 C1 C2 122.3(7) . . ?
O1 C1 C6 121.3(7) . . ?
C2 C1 C6 116.4(7) . . ?
C3 C2 C1 122.9(7) . . ?
C3 C2 S1 118.7(6) . . ?
C1 C2 S1 118.4(5) . . ?
C4 C3 C2 119.5(8) . . ?
C5 C4 C3 119.9(8) . . ?
C4 C5 C6 121.8(8) . . ?
C1 C6 C5 119.5(8) . . ?
C1 C6 S2 119.2(6) . . ?
C5 C6 S2 121.3(6) . . ?
O2 C7 C8 121.6(8) . . ?
O2 C7 C12 120.9(8) . . ?
C8 C7 C12 117.5(8) . . ?
C9 C8 C7 120.0(9) . . ?
C9 C8 S2 121.7(8) . . ?
C7 C8 S2 118.3(6) . . ?
C10 C9 C8 120.6(10) . . ?
C11 C10 C9 120.6(9) . . ?
C10 C11 C12 120.3(10) . . ?
C11 C12 C7 121.0(9) . . ?
C11 C12 S3 120.3(8) . . ?
C7 C12 S3 118.8(7) . . ?
O3 C13 C18 123.1(7) . . ?
O3 C13 C14 120.1(7) . . ?
C18 C13 C14 116.8(7) . . ?
C15 C14 C13 120.4(8) . . ?
C15 C14 S3 120.9(7) . . ?
C13 C14 S3 118.7(6) . . ?
C14 C15 C16 119.5(10) . . ?
C17 C16 C15 119.0(10) . . ?
C18 C17 C16 120.3(10) . . ?
C17 C18 C13 123.5(9) . . ?
C17 C18 S4 119.1(7) . . ?
C13 C18 S4 117.3(6) . . ?
O4 C19 C24 121.5(7) . . ?
O4 C19 C20 121.6(7) . . ?
C24 C19 C20 116.9(7) . . ?
C21 C20 C19 120.2(8) . . ?
C21 C20 S4 121.3(7) . . ?
C19 C20 S4 118.4(6) . . ?
C22 C21 C20 120.6(9) . . ?
C23 C22 C21 121.8(9) . . ?
C22 C23 C24 119.7(9) . . ?
C23 C24 C19 120.7(8) . . ?
C23 C24 S1 121.5(7) . . ?
C19 C24 S1 117.8(6) . . ?
O5 C25 C26 121.3(6) . . ?
O5 C25 C30 122.2(7) . . ?
C26 C25 C30 116.5(7) . . ?
C27 C26 C25 121.6(7) . . ?
C27 C26 S5 120.6(7) . . ?
C25 C26 S5 117.8(6) . . ?
C28 C27 C26 120.9(9) . . ?
C27 C28 C29 119.0(8) . . ?
C30 C29 C28 121.0(7) . . ?
C29 C30 C25 120.9(8) . . ?
C29 C30 S6 119.6(6) . . ?
C25 C30 S6 119.5(6) . . ?
O6 C31 C36 120.7(7) . . ?
O6 C31 C32 120.9(7) . . ?
C36 C31 C32 118.4(6) . . ?
C33 C32 C31 120.6(7) . . ?
C33 C32 S6 121.0(6) . . ?
C31 C32 S6 117.8(6) . . ?
C32 C33 C34 121.0(8) . . ?
C35 C34 C33 119.2(7) . . ?
C34 C35 C36 121.1(8) . . ?
C35 C36 C31 119.5(7) . . ?
C35 C36 S7 120.4(6) . . ?
C31 C36 S7 119.5(6) . . ?
O7 C37 C38 123.2(7) . . ?
O7 C37 C42 119.9(6) . . ?
C38 C37 C42 116.8(7) . . ?
C39 C38 C37 121.7(7) . . ?
C39 C38 S7 120.0(6) . . ?
C37 C38 S7 117.9(6) . . ?
C38 C39 C40 120.4(7) . . ?
C41 C40 C39 119.6(8) . . ?
C40 C41 C42 119.6(8) . . ?
C41 C42 C37 121.5(7) . . ?
C41 C42 S8 120.1(6) . . ?
C37 C42 S8 118.2(6) . . ?
O8 C43 C44 122.3(6) . . ?
O8 C43 C48 120.9(6) . . ?
C44 C43 C48 116.8(6) . . ?
C43 C44 C45 121.1(7) . . ?
C43 C44 S8 120.1(5) . . ?
C45 C44 S8 118.8(6) . . ?
C46 C45 C44 121.4(7) . . ?
C45 C46 C47 118.5(7) . . ?
C48 C47 C46 119.9(7) . . ?
C47 C48 C43 122.3(7) . . ?
C47 C48 S5 118.2(6) . . ?
C43 C48 S5 119.3(5) . . ?
O9 C49 C50 122.2(7) . . ?
O9 C49 C54 122.4(7) . . ?
C50 C49 C54 115.4(7) . . ?
C51 C50 C49 122.0(8) . . ?
C51 C50 S9 119.2(6) . . ?
C49 C50 S9 118.9(6) . . ?
C52 C51 C50 119.9(8) . . ?
C53 C52 C51 119.9(8) . . ?
C54 C53 C52 120.6(8) . . ?
C53 C54 C49 122.2(7) . . ?
C53 C54 S12 119.6(6) . . ?
C49 C54 S12 118.2(6) . . ?
O10 C55 C56 121.1(7) . . ?
O10 C55 C60 120.0(8) . . ?
C56 C55 C60 118.8(7) . . ?
C55 C56 C57 121.2(8) . . ?
C55 C56 S12 119.0(6) . . ?
C57 C56 S12 119.8(7) . . ?
C58 C57 C56 120.1(10) . . ?
C57 C58 C59 120.1(9) . . ?
C60 C59 C58 120.3(9) . . ?
C59 C60 C55 119.4(8) . . ?
C59 C60 S11 119.6(7) . . ?
C55 C60 S11 121.0(6) . . ?
O11 C61 C62 122.6(8) . . ?
O11 C61 C66 120.6(7) . . ?
C62 C61 C66 116.7(7) . . ?
C63 C62 C61 122.4(9) . . ?
C63 C62 S11 120.6(8) . . ?
C61 C62 S11 116.9(6) . . ?
C62 C63 C64 120.8(10) . . ?
C63 C64 C65 119.7(9) . . ?
C66 C65 C64 120.3(9) . . ?
C65 C66 C61 120.2(8) . . ?
C65 C66 S10 121.4(7) . . ?
C61 C66 S10 118.2(6) . . ?
O12 C67 C68 122.4(8) . . ?
O12 C67 C72 121.0(7) . . ?
C68 C67 C72 116.5(8) . . ?
C69 C68 C67 122.4(9) . . ?
C69 C68 S10 118.4(8) . . ?
C67 C68 S10 119.0(7) . . ?
C68 C69 C70 119.8(9) . . ?
C71 C70 C69 119.1(10) . . ?
C72 C71 C70 119.9(10) . . ?
C71 C72 C67 122.2(8) . . ?
C71 C72 S9 119.7(7) . . ?
C67 C72 S9 118.0(6) . . ?
N2 C73 N1 117.7(7) . . ?
C77 C74 N2 131.8(8) . . ?
C77 C74 C75 118.2(8) . . ?
N2 C74 C75 110.0(7) . . ?
N3 C75 N1 126.5(7) . . ?
N3 C75 C74 127.0(8) . . ?
N1 C75 C74 106.5(7) . . ?
N3 C76 N4 129.9(9) . . ?
N5 C77 C74 121.9(9) . . ?
N5 C77 N4 122.6(8) . . ?
C74 C77 N4 115.5(8) . . ?
N6 C78 N7 116.5(8) . . ?
N6 C79 N8 127.1(7) . . ?
N6 C79 C80 105.5(7) . . ?
N8 C79 C80 127.4(7) . . ?
N7 C80 C81 132.0(8) . . ?
N7 C80 C79 110.9(7) . . ?
C81 C80 C79 116.9(7) . . ?
N10 C81 C80 121.0(8) . . ?
N10 C81 N9 122.7(8) . . ?
C80 C81 N9 116.2(7) . . ?
N8 C82 N9 129.2(8) . . ?
N12 C83 N11 115.5(8) . . ?
N13 C84 N11 127.2(7) . . ?
N13 C84 C85 125.5(7) . . ?
N11 C84 C85 107.3(7) . . ?
N12 C85 C86 133.3(8) . . ?
N12 C85 C84 109.9(8) . . ?
C86 C85 C84 116.8(8) . . ?
N15 C86 N14 116.7(9) . . ?
N15 C86 C85 125.6(10) . . ?
N14 C86 C85 117.7(8) . . ?
N13 C87 N14 129.4(9) . . ?
N16 C88 N17 113.2(8) . . ?
N16 C89 C90 108.9(7) . . ?
N16 C89 N18 128.0(7) . . ?
C90 C89 N18 123.1(8) . . ?
N17 C90 C91 133.8(8) . . ?
N17 C90 C89 107.4(7) . . ?
C91 C90 C89 118.6(9) . . ?
N20 C91 N19 118.7(8) . . ?
N20 C91 C90 122.8(9) . . ?
N19 C91 C90 118.5(8) . . ?
N18 C92 N19 128.2(9) . . ?
N22 C93 N21 116.2(7) . . ?
N21 C94 C95 110.1(7) . . ?
N21 C94 N23 126.3(7) . . ?
C95 C94 N23 123.6(8) . . ?
C94 C95 N22 109.3(7) . . ?
C94 C95 C96 119.1(9) . . ?
N22 C95 C96 131.6(8) . . ?
N24 C96 N25 119.1(10) . . ?
N24 C96 C95 118.1(9) . . ?
N25 C96 C95 122.8(10) . . ?
N24 C97 N23 127.5(9) . . ?
N26 C98 N27 116.5(7) . . ?
N28 C99 N26 127.6(7) . . ?
N28 C99 C100 123.9(7) . . ?
N26 C99 C100 108.5(6) . . ?
C99 C100 C101 117.1(8) . . ?
C99 C100 N27 109.1(7) . . ?
C101 C100 N27 133.7(8) . . ?
N30 C101 N29 114.9(9) . . ?
N30 C101 C100 125.3(10) . . ?
N29 C101 C100 119.6(9) . . ?
N28 C102 N29 128.6(9) . . ?
N31 C103 N32 117.3(9) . . ?
N33 C104 N31 126.8(8) . . ?
N33 C104 C105 124.3(9) . . ?
N31 C104 C105 108.9(9) . . ?
C106 C105 N32 134.1(9) . . ?
C106 C105 C104 118.1(10) . . ?
N32 C105 C104 107.7(8) . . ?
N35 C106 C105 123.6(11) . . ?
N35 C106 N34 119.9(10) . . ?
C105 C106 N34 116.4(10) . . ?
N33 C107 N34 126.6(12) . . ?
N36 C108 N37 114.9(8) . . ?
N36 C109 N38 128.1(8) . . ?
N36 C109 C110 109.1(8) . . ?
N38 C109 C110 122.9(8) . . ?
N37 C110 C111 134.7(9) . . ?
N37 C110 C109 106.9(8) . . ?
C111 C110 C109 118.3(9) . . ?
N39 C111 N40 118.6(10) . . ?
N39 C111 C110 118.1(11) . . ?
N40 C111 C110 123.2(11) . . ?
N38 C112 N39 127.7(12) . . ?
O13 C113 O14 129.1(7) . . ?
O15 C114 O16 129.8(9) . . ?
O18 C115 O17 124.9(10) . . ?

_refine_diff_density_max         0.734
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.083




####################################################################### 
# 
# 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_Co4_T4A
_database_code_depnum_ccdc_archive 'CCDC 2068446'
loop_
_audit_author_name
_audit_author_address
'Yanfeng Bi'
;Liaoning Petrochemical University
China
;
_audit_update_record             
;
2021-03-06 deposited with the CCDC.	2021-05-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H36 Cl Co4 N11 O10 S4'
_chemical_formula_weight         1242.22

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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   19.899(3)
_cell_length_b                   18.907(3)
_cell_length_c                   25.949(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9763(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9758
_cell_measurement_theta_min      2.1614
_cell_measurement_theta_max      25.0199

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_F_000             5024
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.230
_exptl_absorpt_coefficient_mu    1.629
_shelx_estimated_absorpt_T_min   0.686
_shelx_estimated_absorpt_T_max   0.706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6502
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            69924
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.293
_diffrn_reflns_theta_max         25.053
_diffrn_reflns_theta_full        25.053
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             8616
_reflns_number_gt                6670
_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 Instrument Service vV6.2.3'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.0276P)²+10.9322P] 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         8616
_refine_ls_number_parameters     644
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0348
_refine_ls_wR_factor_ref         0.0742
_refine_ls_wR_factor_gt          0.0666
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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 0.48829(2) 0.51508(2) 0.77851(2) 0.02332(10) Uani 1 1 d . . . . .
Co2 Co 0.33439(2) 0.56161(2) 0.74799(2) 0.02266(10) Uani 1 1 d . . . . .
Co3 Co 0.38456(2) 0.61098(2) 0.63525(2) 0.02535(11) Uani 1 1 d . . . . .
Co4 Co 0.53828(2) 0.56338(2) 0.66365(2) 0.02453(11) Uani 1 1 d . . . . .
S1 S 0.50497(4) 0.38503(4) 0.79948(3) 0.02878(18) Uani 1 1 d . . . . .
S2 S 0.24643(4) 0.46422(4) 0.75094(3) 0.02914(18) Uani 1 1 d . . . . .
S3 S 0.33006(4) 0.54960(5) 0.55932(3) 0.0370(2) Uani 1 1 d . . . . .
S4 S 0.58754(4) 0.46595(5) 0.60647(3) 0.0353(2) Uani 1 1 d . . . . .
Cl1 Cl 0.44780(3) 0.62512(4) 0.72228(3) 0.02481(17) Uani 1 1 d . . . . .
O1 O 0.39450(9) 0.48107(10) 0.76546(8) 0.0253(5) Uani 1 1 d . . . . .
O2 O 0.33471(9) 0.53325(11) 0.67272(7) 0.0263(5) Uani 1 1 d . . . . .
O3 O 0.46094(10) 0.54888(11) 0.61546(8) 0.0290(5) Uani 1 1 d . . . . .
O4 O 0.51823(10) 0.47866(10) 0.70783(8) 0.0265(5) Uani 1 1 d . . . . .
O5 O 0.61602(10) 0.59095(12) 0.70993(9) 0.0353(5) Uani 1 1 d . . . . .
O6 O 0.58065(10) 0.55736(12) 0.78897(8) 0.0351(5) Uani 1 1 d . . . . .
O7 O 0.27776(10) 0.64908(12) 0.73022(8) 0.0328(5) Uani 1 1 d . . . . .
O8 O 0.30985(11) 0.68065(12) 0.65019(9) 0.0388(6) Uani 1 1 d . . . . .
N1 N 0.45259(11) 0.55771(14) 0.84666(10) 0.0285(6) Uani 1 1 d . . . . .
N2 N 0.33717(11) 0.59227(13) 0.82473(9) 0.0264(6) Uani 1 1 d . . . . .
N3 N 0.27665(12) 0.64340(16) 0.89595(10) 0.0378(7) Uani 1 1 d . . . . .
N4 N 0.45090(13) 0.59249(16) 0.93145(10) 0.0397(7) Uani 1 1 d . . . . .
N5 N 0.32397(14) 0.66142(18) 0.97615(11) 0.0529(9) Uani 1 1 d . . . . .
H5A H 0.286456 0.679178 0.986318 0.063 Uiso 1 1 calc R U . . .
H5B H 0.357343 0.658660 0.997114 0.063 Uiso 1 1 calc R U . . .
N6 N 0.43878(12) 0.69595(13) 0.60228(10) 0.0277(6) Uani 1 1 d . . . . .
N7 N 0.55408(11) 0.65845(13) 0.62237(9) 0.0242(6) Uani 1 1 d . . . . .
N8 N 0.60686(12) 0.74659(14) 0.58238(9) 0.0298(6) Uani 1 1 d . . . . .
H8 H 0.639119 0.772208 0.570624 0.036 Uiso 1 1 calc R U . . .
N9 N 0.43395(13) 0.80045(14) 0.54974(10) 0.0359(7) Uani 1 1 d . . . . .
N10 N 0.52785(14) 0.86206(16) 0.52243(12) 0.0489(8) Uani 1 1 d . . . . .
H10A H 0.501979 0.890294 0.505650 0.059 Uiso 1 1 calc R U . . .
H10B H 0.570668 0.868166 0.521791 0.059 Uiso 1 1 calc R U . . .
C1 C 0.37458(14) 0.41510(16) 0.77122(11) 0.0233(7) Uani 1 1 d . . . . .
C2 C 0.41973(14) 0.36130(16) 0.78517(11) 0.0256(7) Uani 1 1 d . . . . .
C3 C 0.39876(16) 0.29160(17) 0.78921(12) 0.0338(8) Uani 1 1 d . . . . .
H3 H 0.429668 0.256440 0.797357 0.041 Uiso 1 1 calc R U . . .
C4 C 0.33218(17) 0.27412(18) 0.78119(13) 0.0404(9) Uani 1 1 d . . . . .
H4 H 0.318295 0.227270 0.783562 0.048 Uiso 1 1 calc R U . . .
C5 C 0.28635(16) 0.32665(18) 0.76964(13) 0.0352(8) Uani 1 1 d . . . . .
H5 H 0.241251 0.315072 0.765514 0.042 Uiso 1 1 calc R U . . .
C6 C 0.30657(15) 0.39615(16) 0.76411(11) 0.0267(7) Uani 1 1 d . . . . .
C7 C 0.28296(14) 0.50007(16) 0.65169(12) 0.0272(7) Uani 1 1 d . . . . .
C8 C 0.23707(14) 0.46198(17) 0.68250(12) 0.0278(7) Uani 1 1 d . . . . .
C9 C 0.18272(16) 0.42760(19) 0.66016(14) 0.0393(9) Uani 1 1 d . . . . .
H9 H 0.152775 0.402569 0.680760 0.047 Uiso 1 1 calc R U . . .
C10 C 0.17288(18) 0.4304(2) 0.60745(15) 0.0504(10) Uani 1 1 d . . . . .
H10 H 0.136194 0.407553 0.592728 0.060 Uiso 1 1 calc R U . . .
C11 C 0.21735(16) 0.4669(2) 0.57676(14) 0.0443(9) Uani 1 1 d . . . . .
H11 H 0.210638 0.468374 0.541304 0.053 Uiso 1 1 calc R U . . .
C12 C 0.27201(15) 0.50140(18) 0.59819(12) 0.0329(8) Uani 1 1 d . . . . .
C13 C 0.45640(16) 0.49780(17) 0.58103(12) 0.0305(7) Uani 1 1 d . . . . .
C14 C 0.39745(16) 0.48782(17) 0.55179(12) 0.0330(8) Uani 1 1 d . . . . .
C15 C 0.3927(2) 0.4326(2) 0.51713(13) 0.0487(10) Uani 1 1 d . . . . .
H15 H 0.353412 0.426539 0.498172 0.058 Uiso 1 1 calc R U . . .
C16 C 0.4452(2) 0.3869(2) 0.51046(15) 0.0607(12) Uani 1 1 d . . . . .
H16 H 0.440841 0.348878 0.487950 0.073 Uiso 1 1 calc R U . . .
C17 C 0.5048(2) 0.3967(2) 0.53696(14) 0.0508(10) Uani 1 1 d . . . . .
H17 H 0.540858 0.366390 0.531266 0.061 Uiso 1 1 calc R U . . .
C18 C 0.51088(16) 0.45164(17) 0.57196(12) 0.0344(8) Uani 1 1 d . . . . .
C19 C 0.54822(14) 0.41673(15) 0.70160(12) 0.0256(7) Uani 1 1 d . . . . .
C20 C 0.58246(15) 0.40007(17) 0.65580(13) 0.0327(8) Uani 1 1 d . . . . .
C21 C 0.61191(18) 0.33390(18) 0.64908(15) 0.0451(9) Uani 1 1 d . . . . .
H21 H 0.633460 0.323307 0.618234 0.054 Uiso 1 1 calc R U . . .
C22 C 0.60942(19) 0.28415(19) 0.68758(16) 0.0541(11) Uani 1 1 d . . . . .
H22 H 0.629363 0.240124 0.682901 0.065 Uiso 1 1 calc R U . . .
C23 C 0.57712(17) 0.29986(17) 0.73331(15) 0.0423(9) Uani 1 1 d . . . . .
H23 H 0.575800 0.266414 0.759570 0.051 Uiso 1 1 calc R U . . .
C24 C 0.54661(14) 0.36524(16) 0.74036(12) 0.0283(7) Uani 1 1 d . . . . .
C25 C 0.48452(16) 0.56323(18) 0.89274(13) 0.0371(8) Uani 1 1 d . . . . .
H25 H 0.528324 0.547113 0.897028 0.044 Uiso 1 1 calc R U . . .
C26 C 0.39104(14) 0.58607(16) 0.85728(11) 0.0253(7) Uani 1 1 d . . . . .
C27 C 0.28355(15) 0.62005(18) 0.84773(12) 0.0336(8) Uani 1 1 d . . . . .
H27 H 0.245372 0.623710 0.827228 0.040 Uiso 1 1 calc R U . . .
C28 C 0.33045(16) 0.63795(18) 0.92744(12) 0.0351(8) Uani 1 1 d . . . . .
C29 C 0.38936(15) 0.60720(17) 0.90872(12) 0.0297(7) Uani 1 1 d . . . . .
C30 C 0.61238(15) 0.68637(17) 0.60936(11) 0.0293(7) Uani 1 1 d . . . . .
H30 H 0.653462 0.666199 0.618068 0.035 Uiso 1 1 calc R U . . .
C31 C 0.50685(14) 0.70373(15) 0.60163(11) 0.0228(7) Uani 1 1 d . . . . .
C32 C 0.40776(16) 0.74640(18) 0.57568(12) 0.0355(8) Uani 1 1 d . . . . .
H32 H 0.361111 0.743489 0.575135 0.043 Uiso 1 1 calc R U . . .
C33 C 0.50148(15) 0.80861(17) 0.54952(12) 0.0318(8) Uani 1 1 d . . . . .
C34 C 0.53876(14) 0.75908(16) 0.57735(11) 0.0263(7) Uani 1 1 d . . . . .
C35 C 0.62074(15) 0.58469(18) 0.75778(15) 0.0372(8) Uani 1 1 d . . . . .
H35 H 0.659781 0.603076 0.772217 0.045 Uiso 1 1 calc R U . . .
C36 C 0.27580(16) 0.68591(19) 0.69040(14) 0.0377(8) Uani 1 1 d . . . . .
H36 H 0.244552 0.722484 0.690695 0.045 Uiso 1 1 calc R U . . .
O9 O 0.71959(18) 0.7470(2) 0.45926(13) 0.0911(11) Uani 1 1 d . . . . .
N11 N 0.6430(2) 0.7327(2) 0.39427(14) 0.0714(11) Uani 1 1 d . . . . .
C37 C 0.6936(3) 0.7134(3) 0.4240(2) 0.0779(14) Uani 1 1 d . . . . .
H37 H 0.711791 0.668944 0.417513 0.094 Uiso 1 1 calc R U . . .
C38 C 0.6142(3) 0.6828(3) 0.3571(2) 0.110(2) Uani 1 1 d . . . . .
H38A H 0.640933 0.640596 0.356241 0.165 Uiso 1 1 calc R U . . .
H38B H 0.613534 0.704061 0.323529 0.165 Uiso 1 1 calc R U . . .
H38C H 0.569122 0.671139 0.367284 0.165 Uiso 1 1 calc R U . . .
C39 C 0.6143(4) 0.7999(4) 0.4010(3) 0.163(4) Uani 1 1 d . . . . .
H39A H 0.577359 0.796664 0.424658 0.245 Uiso 1 1 calc R U . . .
H39B H 0.598506 0.817278 0.368432 0.245 Uiso 1 1 calc R U . . .
H39C H 0.647514 0.831738 0.414545 0.245 Uiso 1 1 calc R U . . .
C40 C 0.7299(3) 0.8855(4) 0.5575(2) 0.125(3) Uani 1 1 d . . . . .
H40A H 0.761656 0.853869 0.574025 0.150 Uiso 1 1 calc R U . . .
H40B H 0.754750 0.913813 0.532793 0.150 Uiso 1 1 calc R U . . .
O10 O 0.68276(13) 0.84472(17) 0.53065(11) 0.0659(8) Uani 1 1 d . . . . .
H10C H 0.702237 0.819256 0.509877 0.099 Uiso 1 1 calc R U . . .
C41 C 0.7032(4) 0.9302(4) 0.5946(3) 0.152(3) Uani 1 1 d . . . . .
H41A H 0.680166 0.902644 0.620157 0.228 Uiso 1 1 calc R U . . .
H41B H 0.672170 0.962298 0.578647 0.228 Uiso 1 1 calc R U . . .
H41C H 0.738800 0.956443 0.610596 0.228 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 O1 2.0029(19) . ?
Co1 O6 2.022(2) . ?
Co1 O4 2.048(2) . ?
Co1 N1 2.069(2) . ?
Co1 S1 2.5401(9) . ?
Co1 Cl1 2.6660(9) . ?
Co2 O1 1.9886(19) . ?
Co2 O2 2.025(2) . ?
Co2 O7 2.054(2) . ?
Co2 N2 2.075(2) . ?
Co2 S2 2.5417(9) . ?
Co2 Cl1 2.6419(8) . ?
Co3 O3 1.988(2) . ?
Co3 O2 2.022(2) . ?
Co3 O8 2.024(2) . ?
Co3 N6 2.116(2) . ?
Co3 S3 2.5306(10) . ?
Co3 Cl1 2.5990(9) . ?
Co4 O3 2.002(2) . ?
Co4 O4 2.010(2) . ?
Co4 O5 2.027(2) . ?
Co4 N7 2.116(2) . ?
Co4 S4 2.5605(9) . ?
Co4 Cl1 2.6304(8) . ?
S1 C24 1.783(3) . ?
S1 C2 1.793(3) . ?
S2 C8 1.786(3) . ?
S2 C6 1.790(3) . ?
S3 C12 1.784(3) . ?
S3 C14 1.789(3) . ?
S4 C20 1.789(3) . ?
S4 C18 1.789(3) . ?
O1 C1 1.317(3) . ?
O2 C7 1.324(3) . ?
O3 C13 1.319(4) . ?
O4 C19 1.324(3) . ?
O5 C35 1.251(4) . ?
O6 C35 1.248(4) . ?
O7 C36 1.247(4) . ?
O8 C36 1.248(4) . ?
N1 C25 1.358(4) . ?
N1 C26 1.365(4) . ?
N2 C27 1.331(4) . ?
N2 C26 1.370(4) . ?
N3 C27 1.334(4) . ?
N3 C28 1.351(4) . ?
N4 C25 1.328(4) . ?
N4 C29 1.387(4) . ?
N5 C28 1.346(4) . ?
N5 H5A 0.8600 . ?
N5 H5B 0.8600 . ?
N6 C32 1.329(4) . ?
N6 C31 1.363(4) . ?
N7 C30 1.318(4) . ?
N7 C31 1.380(4) . ?
N8 C30 1.341(4) . ?
N8 C34 1.382(4) . ?
N8 H8 0.8600 . ?
N9 C32 1.330(4) . ?
N9 C33 1.353(4) . ?
N10 C33 1.338(4) . ?
N10 H10A 0.8600 . ?
N10 H10B 0.8600 . ?
C1 C2 1.405(4) . ?
C1 C6 1.412(4) . ?
C2 C3 1.386(4) . ?
C3 C4 1.381(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.381(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.382(4) . ?
C5 H5 0.9300 . ?
C7 C12 1.406(4) . ?
C7 C8 1.411(4) . ?
C8 C9 1.389(4) . ?
C9 C10 1.383(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.376(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.385(4) . ?
C11 H11 0.9300 . ?
C13 C14 1.410(4) . ?
C13 C18 1.412(4) . ?
C14 C15 1.381(5) . ?
C15 C16 1.369(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.384(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.385(5) . ?
C17 H17 0.9300 . ?
C19 C24 1.400(4) . ?
C19 C20 1.406(4) . ?
C20 C21 1.392(4) . ?
C21 C22 1.373(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.382(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.389(4) . ?
C23 H23 0.9300 . ?
C25 H25 0.9300 . ?
C26 C29 1.394(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.396(4) . ?
C30 H30 0.9300 . ?
C31 C34 1.377(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.396(4) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
O9 C37 1.228(6) . ?
N11 C37 1.320(6) . ?
N11 C39 1.404(7) . ?
N11 C38 1.465(6) . ?
C37 H37 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C41 1.387(8) . ?
C40 O10 1.400(5) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
O10 H10C 0.8200 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 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
O1 Co1 O6 175.12(9) . . ?
O1 Co1 O4 90.67(8) . . ?
O6 Co1 O4 89.35(8) . . ?
O1 Co1 N1 87.11(9) . . ?
O6 Co1 N1 92.49(9) . . ?
O4 Co1 N1 175.12(9) . . ?
O1 Co1 S1 81.21(6) . . ?
O6 Co1 S1 103.60(7) . . ?
O4 Co1 S1 80.12(6) . . ?
N1 Co1 S1 103.82(8) . . ?
O1 Co1 Cl1 82.90(6) . . ?
O6 Co1 Cl1 92.28(7) . . ?
O4 Co1 Cl1 81.96(6) . . ?
N1 Co1 Cl1 93.44(7) . . ?
S1 Co1 Cl1 155.81(3) . . ?
O1 Co2 O2 90.88(8) . . ?
O1 Co2 O7 176.22(8) . . ?
O2 Co2 O7 89.91(8) . . ?
O1 Co2 N2 88.81(9) . . ?
O2 Co2 N2 178.08(9) . . ?
O7 Co2 N2 90.29(9) . . ?
O1 Co2 S2 81.52(6) . . ?
O2 Co2 S2 80.76(6) . . ?
O7 Co2 S2 102.25(6) . . ?
N2 Co2 S2 101.06(7) . . ?
O1 Co2 Cl1 83.79(6) . . ?
O2 Co2 Cl1 82.77(6) . . ?
O7 Co2 Cl1 92.64(6) . . ?
N2 Co2 Cl1 95.32(7) . . ?
S2 Co2 Cl1 157.69(3) . . ?
O3 Co3 O2 94.02(8) . . ?
O3 Co3 O8 174.57(9) . . ?
O2 Co3 O8 91.17(9) . . ?
O3 Co3 N6 87.37(9) . . ?
O2 Co3 N6 175.10(9) . . ?
O8 Co3 N6 87.59(9) . . ?
O3 Co3 S3 81.71(6) . . ?
O2 Co3 S3 80.26(6) . . ?
O8 Co3 S3 97.63(7) . . ?
N6 Co3 S3 104.60(7) . . ?
O3 Co3 Cl1 85.12(6) . . ?
O2 Co3 Cl1 83.94(6) . . ?
O8 Co3 Cl1 97.02(7) . . ?
N6 Co3 Cl1 91.50(7) . . ?
S3 Co3 Cl1 158.61(3) . . ?
O3 Co4 O4 95.43(9) . . ?
O3 Co4 O5 172.85(9) . . ?
O4 Co4 O5 91.06(9) . . ?
O3 Co4 N7 85.09(9) . . ?
O4 Co4 N7 174.46(9) . . ?
O5 Co4 N7 88.17(9) . . ?
O3 Co4 S4 80.44(6) . . ?
O4 Co4 S4 80.40(6) . . ?
O5 Co4 S4 103.66(7) . . ?
N7 Co4 S4 105.12(7) . . ?
O3 Co4 Cl1 84.02(6) . . ?
O4 Co4 Cl1 83.57(6) . . ?
O5 Co4 Cl1 93.76(7) . . ?
N7 Co4 Cl1 91.00(7) . . ?
S4 Co4 Cl1 156.42(3) . . ?
C24 S1 C2 102.05(14) . . ?
C24 S1 Co1 94.56(10) . . ?
C2 S1 Co1 94.26(10) . . ?
C8 S2 C6 104.04(14) . . ?
C8 S2 Co2 93.39(10) . . ?
C6 S2 Co2 93.80(10) . . ?
C12 S3 C14 102.34(15) . . ?
C12 S3 Co3 94.11(11) . . ?
C14 S3 Co3 93.63(11) . . ?
C20 S4 C18 101.80(15) . . ?
C20 S4 Co4 93.70(11) . . ?
C18 S4 Co4 94.15(11) . . ?
Co3 Cl1 Co4 77.48(3) . . ?
Co3 Cl1 Co2 76.06(2) . . ?
Co4 Cl1 Co2 121.94(3) . . ?
Co3 Cl1 Co1 122.80(3) . . ?
Co4 Cl1 Co1 76.31(2) . . ?
Co2 Cl1 Co1 76.42(2) . . ?
C1 O1 Co2 124.75(17) . . ?
C1 O1 Co1 124.42(17) . . ?
Co2 O1 Co1 110.68(9) . . ?
C7 O2 Co3 121.86(19) . . ?
C7 O2 Co2 121.38(18) . . ?
Co3 O2 Co2 105.84(9) . . ?
C13 O3 Co3 123.71(19) . . ?
C13 O3 Co4 125.18(19) . . ?
Co3 O3 Co4 110.22(9) . . ?
C19 O4 Co4 123.08(18) . . ?
C19 O4 Co1 122.53(18) . . ?
Co4 O4 Co1 107.50(9) . . ?
C35 O5 Co4 128.4(2) . . ?
C35 O6 Co1 131.1(2) . . ?
C36 O7 Co2 130.8(2) . . ?
C36 O8 Co3 127.7(2) . . ?
C25 N1 C26 102.2(2) . . ?
C25 N1 Co1 128.4(2) . . ?
C26 N1 Co1 129.3(2) . . ?
C27 N2 C26 112.6(3) . . ?
C27 N2 Co2 121.3(2) . . ?
C26 N2 Co2 126.07(19) . . ?
C27 N3 C28 117.4(3) . . ?
C25 N4 C29 101.9(3) . . ?
C28 N5 H5A 120.0 . . ?
C28 N5 H5B 120.0 . . ?
H5A N5 H5B 120.0 . . ?
C32 N6 C31 112.2(3) . . ?
C32 N6 Co3 121.2(2) . . ?
C31 N6 Co3 126.4(2) . . ?
C30 N7 C31 104.5(2) . . ?
C30 N7 Co4 126.9(2) . . ?
C31 N7 Co4 128.52(19) . . ?
C30 N8 C34 105.9(2) . . ?
C30 N8 H8 127.0 . . ?
C34 N8 H8 127.0 . . ?
C32 N9 C33 118.6(3) . . ?
C33 N10 H10A 120.0 . . ?
C33 N10 H10B 120.0 . . ?
H10A N10 H10B 120.0 . . ?
O1 C1 C2 121.5(3) . . ?
O1 C1 C6 120.9(3) . . ?
C2 C1 C6 117.6(3) . . ?
C3 C2 C1 121.0(3) . . ?
C3 C2 S1 120.5(2) . . ?
C1 C2 S1 118.5(2) . . ?
C4 C3 C2 120.3(3) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 119.6(3) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C6 C5 C4 120.9(3) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C1 120.5(3) . . ?
C5 C6 S2 120.6(2) . . ?
C1 C6 S2 118.9(2) . . ?
O2 C7 C12 121.3(3) . . ?
O2 C7 C8 120.8(3) . . ?
C12 C7 C8 117.9(3) . . ?
C9 C8 C7 120.4(3) . . ?
C9 C8 S2 120.5(2) . . ?
C7 C8 S2 118.9(2) . . ?
C10 C9 C8 120.4(3) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C11 C10 C9 120.0(3) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 120.6(3) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C11 C12 C7 120.7(3) . . ?
C11 C12 S3 121.5(3) . . ?
C7 C12 S3 117.9(2) . . ?
O3 C13 C14 121.3(3) . . ?
O3 C13 C18 120.9(3) . . ?
C14 C13 C18 117.8(3) . . ?
C15 C14 C13 120.6(3) . . ?
C15 C14 S3 120.8(3) . . ?
C13 C14 S3 118.5(2) . . ?
C16 C15 C14 120.5(4) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 120.5(4) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C16 C17 C18 120.1(4) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C13 120.4(3) . . ?
C17 C18 S4 121.1(3) . . ?
C13 C18 S4 118.5(2) . . ?
O4 C19 C24 121.1(3) . . ?
O4 C19 C20 121.3(3) . . ?
C24 C19 C20 117.6(3) . . ?
C21 C20 C19 120.7(3) . . ?
C21 C20 S4 120.8(3) . . ?
C19 C20 S4 118.5(2) . . ?
C22 C21 C20 120.6(3) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C23 119.6(3) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C22 C23 C24 120.5(3) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C23 C24 C19 120.9(3) . . ?
C23 C24 S1 120.2(3) . . ?
C19 C24 S1 118.9(2) . . ?
N4 C25 N1 117.5(3) . . ?
N4 C25 H25 121.2 . . ?
N1 C25 H25 121.2 . . ?
N1 C26 N2 127.7(3) . . ?
N1 C26 C29 109.1(3) . . ?
N2 C26 C29 123.2(3) . . ?
N2 C27 N3 129.3(3) . . ?
N2 C27 H27 115.3 . . ?
N3 C27 H27 115.3 . . ?
N5 C28 N3 117.8(3) . . ?
N5 C28 C29 123.0(3) . . ?
N3 C28 C29 119.1(3) . . ?
N4 C29 C26 109.2(3) . . ?
N4 C29 C28 132.6(3) . . ?
C26 C29 C28 118.2(3) . . ?
N7 C30 N8 113.7(3) . . ?
N7 C30 H30 123.2 . . ?
N8 C30 H30 123.2 . . ?
N6 C31 C34 123.1(3) . . ?
N6 C31 N7 127.2(3) . . ?
C34 C31 N7 109.6(2) . . ?
N6 C32 N9 129.2(3) . . ?
N6 C32 H32 115.4 . . ?
N9 C32 H32 115.4 . . ?
N10 C33 N9 118.5(3) . . ?
N10 C33 C34 124.7(3) . . ?
N9 C33 C34 116.7(3) . . ?
C31 C34 N8 106.2(3) . . ?
C31 C34 C33 120.1(3) . . ?
N8 C34 C33 133.2(3) . . ?
O6 C35 O5 129.4(3) . . ?
O6 C35 H35 115.3 . . ?
O5 C35 H35 115.3 . . ?
O7 C36 O8 129.2(3) . . ?
O7 C36 H36 115.4 . . ?
O8 C36 H36 115.4 . . ?
C37 N11 C39 119.2(5) . . ?
C37 N11 C38 120.4(5) . . ?
C39 N11 C38 120.3(5) . . ?
O9 C37 N11 127.8(5) . . ?
O9 C37 H37 116.1 . . ?
N11 C37 H37 116.1 . . ?
N11 C38 H38A 109.5 . . ?
N11 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N11 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N11 C39 H39A 109.5 . . ?
N11 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
N11 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 O10 115.1(5) . . ?
C41 C40 H40A 108.5 . . ?
O10 C40 H40A 108.5 . . ?
C41 C40 H40B 108.5 . . ?
O10 C40 H40B 108.5 . . ?
H40A C40 H40B 107.5 . . ?
C40 O10 H10C 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?

_refine_diff_density_max         0.391
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.068



####################################################################### 
# 
# 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_Co14_T4A_2
_database_code_depnum_ccdc_archive 'CCDC 2068448'
loop_
_audit_author_name
_audit_author_address
'Yanfeng Bi'
;Liaoning Petrochemical University
China
;
_audit_update_record             
;
2021-03-06 deposited with the CCDC.	2021-05-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C108 H66 Cl4 Co14 N30 O25 S12'
_chemical_formula_weight         3535.44

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           190
_space_group_name_H-M_alt        'P -6 2 c'
_space_group_name_Hall           'P -6c -2c'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x, y, -z+1/2'
'-y, x-y, -z+1/2'
'-x+y, -x, -z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, z+1/2'

_cell_length_a                   25.8926(9)
_cell_length_b                   25.8926(9)
_cell_length_c                   18.9542(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     11004.9(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9740
_cell_measurement_theta_min      2.3331
_cell_measurement_theta_max      24.9597

_exptl_crystal_description       Block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.067
_exptl_crystal_F_000             3524
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.26
_exptl_absorpt_coefficient_mu    1.234
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.6859
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_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 QUEST'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            83841
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.403
_diffrn_reflns_theta_max         25.061
_diffrn_reflns_theta_full        25.061
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             6688
_reflns_number_gt                5697
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.867
_reflns_Friedel_fraction_max     0.994
_reflns_Friedel_fraction_full    0.994

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 Instrument Service vV6.2.3'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
'Refined as a 2-component inversion twin.,SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0716P)²+28.7355P] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.05(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6688
_refine_ls_number_parameters     308
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0523
_refine_ls_wR_factor_ref         0.1484
_refine_ls_wR_factor_gt          0.1342
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.000
_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 0.44615(5) 0.07275(5) 0.33540(5) 0.0412(3) Uani 1 1 d . . . . .
Co2 Co 0.58977(5) 0.12270(5) 0.33411(5) 0.0339(3) Uani 1 1 d . . . . .
Co3 Co 0.6667 0.3333 0.52433(9) 0.0351(4) Uani 1 3 d S T P . .
S1 S 0.38175(12) -0.02617(11) 0.39463(11) 0.0584(7) Uani 1 1 d . U . . .
S2 S 0.62280(12) 0.05623(12) 0.39427(10) 0.0504(6) Uani 1 1 d . . . . .
Cl1 Cl 0.52535(13) 0.14914(14) 0.2500 0.0410(7) Uani 1 2 d S T P . .
Cl2 Cl 0.6667 0.3333 0.641(2) 0.0493(17) Uani 0.5 3 d S TU P A 1
O6 O 0.6667 0.3333 0.640(7) 0.049(3) Uani 0.5 3 d S TU P A 2
O1 O 0.4257(4) 0.0186(4) 0.2500 0.054(3) Uani 1 2 d S T P . .
O2 O 0.5102(3) 0.0587(2) 0.3690(3) 0.0423(14) Uani 1 1 d . . . . .
O3 O 0.5920(4) 0.0742(4) 0.2500 0.048(2) Uani 1 2 d S T P . .
O4 O 0.3790(3) 0.0878(4) 0.3089(3) 0.069(2) Uani 1 1 d . . . . .
O5 O 0.6726(3) 0.1884(3) 0.3093(3) 0.0500(15) Uani 1 1 d . . . . .
N1 N 0.5813(3) 0.1793(3) 0.4046(3) 0.0332(14) Uani 1 1 d . . . . .
N2 N 0.6098(3) 0.2536(3) 0.4841(3) 0.0361(15) Uani 1 1 d . . . . .
N3 N 0.4453(3) 0.1845(3) 0.5056(4) 0.0470(17) Uani 1 1 d . . . . .
N4 N 0.4730(3) 0.1363(3) 0.4156(3) 0.0379(16) Uani 1 1 d . . . . .
N5 N 0.5125(4) 0.2627(4) 0.5727(4) 0.060(2) Uani 1 1 d . . . . .
H5A H 0.4823 0.2613 0.5955 0.072 Uiso 1 1 calc R U . . .
H5B H 0.5493 0.2894 0.5842 0.072 Uiso 1 1 calc R U . . .
C1 C 0.3794(6) -0.0322(5) 0.2500 0.054(4) Uani 1 2 d S T P . .
C2 C 0.3493(5) -0.0643(5) 0.3135(5) 0.064(3) Uani 1 1 d . . . . .
C3 C 0.2977(6) -0.1195(5) 0.3141(6) 0.078(4) Uani 1 1 d . . . . .
H3 H 0.2790 -0.1371 0.3577 0.094 Uiso 1 1 calc R U . . .
C4 C 0.2728(9) -0.1493(8) 0.2500 0.111(9) Uani 1 2 d S T P . .
H4 H 0.2400 -0.1889 0.2500 0.133 Uiso 1 2 calc R U P . .
C5 C 0.5002(5) 0.0069(4) 0.3937(4) 0.047(2) Uani 1 1 d . . . . .
C6 C 0.4406(5) -0.0394(4) 0.4057(4) 0.063(3) Uani 1 1 d . U . . .
C7 C 0.4319(8) -0.0956(5) 0.4281(5) 0.082(4) Uani 1 1 d . . . . .
H7 H 0.3925 -0.1275 0.4357 0.099 Uiso 1 1 calc R U . . .
C8 C 0.4787(8) -0.1044(5) 0.4389(5) 0.079(4) Uani 1 1 d . U . . .
H8 H 0.4711 -0.1425 0.4545 0.094 Uiso 1 1 calc R U . . .
C9 C 0.5366(7) -0.0604(5) 0.4282(5) 0.073(3) Uani 1 1 d . U . . .
H9 H 0.5688 -0.0675 0.4356 0.088 Uiso 1 1 calc R U . . .
C10 C 0.5466(6) -0.0036(5) 0.4054(4) 0.067(3) Uani 1 1 d . U . . .
C11 C 0.6242(6) 0.0520(6) 0.2500 0.045(3) Uani 1 2 d S T P . .
C12 C 0.6441(5) 0.0365(5) 0.3141(4) 0.052(2) Uani 1 1 d . . . . .
C13 C 0.6752(5) 0.0070(4) 0.3132(5) 0.059(3) Uani 1 1 d . . . . .
H13 H 0.6864 -0.0035 0.3563 0.071 Uiso 1 1 calc R U . . .
C14 C 0.6906(9) -0.0077(9) 0.2500 0.075(5) Uani 1 2 d S T P . .
H14 H 0.7123 -0.0283 0.2500 0.090 Uiso 1 2 calc R U P . .
C15 C 0.6261(4) 0.2272(4) 0.4370(4) 0.0405(19) Uani 1 1 d . . . . .
H15 H 0.6668 0.2410 0.4264 0.049 Uiso 1 1 calc R U . . .
C16 C 0.5479(3) 0.2213(3) 0.4818(3) 0.0281(15) Uani 1 1 d . . . . .
C17 C 0.5027(4) 0.2244(3) 0.5208(4) 0.0390(19) Uani 1 1 d . . . . .
C18 C 0.4352(4) 0.1453(4) 0.4549(5) 0.044(2) Uani 1 1 d . . . . .
H18 H 0.3942 0.1192 0.4446 0.053 Uiso 1 1 calc R U . . .
C19 C 0.5315(4) 0.1764(4) 0.4325(4) 0.0377(18) Uani 1 1 d . . . . .
C20 C 0.3610(10) 0.0921(14) 0.2500 0.129(11) Uani 1 2 d S T P . .
H20 H 0.3287 0.0997 0.2500 0.155 Uiso 1 2 calc R U P . .
C21 C 0.6990(7) 0.2057(8) 0.2500 0.062(4) Uani 1 2 d S T P . .
H21 H 0.7407 0.2330 0.2500 0.074 Uiso 1 2 calc R U P . .


_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 O2 1.974(6) . ?
Co1 O4 2.025(7) . ?
Co1 O1 2.031(6) . ?
Co1 N4 2.087(7) . ?
Co1 S1 2.516(3) . ?
Co1 Cl1 2.585(2) . ?
Co2 O2 2.003(6) . ?
Co2 O5 2.017(6) . ?
Co2 O3 2.048(6) . ?
Co2 N1 2.075(6) . ?
Co2 S2 2.543(2) . ?
Co2 Cl1 2.633(3) . ?
Co3 N2 1.992(6) . ?
Co3 N2 1.992(6) 2_655 ?
Co3 N2 1.992(6) 3_665 ?
Co3 O6 2.20(13) . ?
Co3 Cl2 2.22(5) . ?
S1 C6 1.735(13) . ?
S1 C2 1.793(9) . ?
S2 C12 1.777(9) . ?
S2 C10 1.811(13) . ?
Cl1 Co1 2.585(2) 4 ?
Cl1 Co2 2.633(3) 4 ?
O1 C1 1.261(14) . ?
O1 Co1 2.031(6) 4 ?
O2 C5 1.320(10) . ?
O3 C11 1.227(15) . ?
O3 Co2 2.048(6) 4 ?
O4 C20 1.237(12) . ?
O5 C21 1.274(10) . ?
N1 C15 1.350(10) . ?
N1 C19 1.359(10) . ?
N2 C15 1.315(10) . ?
N2 C16 1.390(10) . ?
N3 C18 1.326(12) . ?
N3 C17 1.350(12) . ?
N4 C18 1.340(11) . ?
N4 C19 1.380(11) . ?
N5 C17 1.327(11) . ?
N5 H5A 0.8800 . ?
N5 H5B 0.8800 . ?
C1 C2 1.448(11) 4 ?
C1 C2 1.448(11) . ?
C2 C3 1.385(14) . ?
C3 C4 1.412(14) . ?
C3 H3 0.9500 . ?
C4 C3 1.412(14) 4 ?
C4 H4 0.9500 . ?
C5 C10 1.375(16) . ?
C5 C6 1.421(14) . ?
C6 C7 1.420(17) . ?
C7 C8 1.357(19) . ?
C7 H7 0.9500 . ?
C8 C9 1.371(19) . ?
C8 H8 0.9500 . ?
C9 C10 1.426(15) . ?
C9 H9 0.9500 . ?
C11 C12 1.452(10) 4 ?
C11 C12 1.452(10) . ?
C12 C13 1.360(14) . ?
C13 C14 1.374(11) . ?
C13 H13 0.9500 . ?
C14 C13 1.374(11) 4 ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C19 1.384(11) . ?
C16 C17 1.419(11) . ?
C18 H18 0.9500 . ?
C20 O4 1.237(12) 4 ?
C20 H20 0.9500 . ?
C21 O5 1.274(10) 4 ?
C21 H21 0.9500 . ?

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
O2 Co1 O4 175.5(3) . . ?
O2 Co1 O1 94.7(3) . . ?
O4 Co1 O1 89.0(4) . . ?
O2 Co1 N4 86.0(2) . . ?
O4 Co1 N4 90.5(3) . . ?
O1 Co1 N4 173.6(3) . . ?
O2 Co1 S1 81.88(18) . . ?
O4 Co1 S1 96.4(2) . . ?
O1 Co1 S1 80.9(2) . . ?
N4 Co1 S1 105.50(19) . . ?
O2 Co1 Cl1 85.68(18) . . ?
O4 Co1 Cl1 97.3(2) . . ?
O1 Co1 Cl1 82.1(2) . . ?
N4 Co1 Cl1 91.66(19) . . ?
S1 Co1 Cl1 157.95(11) . . ?
O2 Co2 O5 174.2(2) . . ?
O2 Co2 O3 94.7(3) . . ?
O5 Co2 O3 89.5(3) . . ?
O2 Co2 N1 86.8(2) . . ?
O5 Co2 N1 89.8(3) . . ?
O3 Co2 N1 168.5(3) . . ?
O2 Co2 S2 81.17(18) . . ?
O5 Co2 S2 95.8(2) . . ?
O3 Co2 S2 79.2(2) . . ?
N1 Co2 S2 112.35(18) . . ?
O2 Co2 Cl1 83.81(18) . . ?
O5 Co2 Cl1 100.59(19) . . ?
O3 Co2 Cl1 84.5(2) . . ?
N1 Co2 Cl1 84.32(18) . . ?
S2 Co2 Cl1 156.72(10) . . ?
N2 Co3 N2 106.3(2) . 2_655 ?
N2 Co3 N2 106.3(2) . 3_665 ?
N2 Co3 N2 106.3(2) 2_655 3_665 ?
N2 Co3 O6 112.51(18) . . ?
N2 Co3 O6 112.50(18) 2_655 . ?
N2 Co3 O6 112.50(18) 3_665 . ?
N2 Co3 Cl2 112.51(18) . . ?
N2 Co3 Cl2 112.50(18) 2_655 . ?
N2 Co3 Cl2 112.50(18) 3_665 . ?
C6 S1 C2 102.2(5) . . ?
C6 S1 Co1 93.1(3) . . ?
C2 S1 Co1 93.9(3) . . ?
C12 S2 C10 102.4(5) . . ?
C12 S2 Co2 94.0(3) . . ?
C10 S2 Co2 92.3(4) . . ?
Co1 Cl1 Co1 77.54(9) 4 . ?
Co1 Cl1 Co2 122.92(13) 4 . ?
Co1 Cl1 Co2 77.60(7) . . ?
Co1 Cl1 Co2 77.60(7) 4 4 ?
Co1 Cl1 Co2 122.92(13) . 4 ?
Co2 Cl1 Co2 74.51(9) . 4 ?
C1 O1 Co1 120.3(4) . . ?
C1 O1 Co1 120.3(4) . 4 ?
Co1 O1 Co1 105.6(4) . 4 ?
C5 O2 Co1 123.1(6) . . ?
C5 O2 Co2 123.8(6) . . ?
Co1 O2 Co2 110.6(3) . . ?
C11 O3 Co2 121.4(4) . 4 ?
C11 O3 Co2 121.4(4) . . ?
Co2 O3 Co2 102.3(4) 4 . ?
C20 O4 Co1 129.8(11) . . ?
C21 O5 Co2 131.2(8) . . ?
C15 N1 C19 103.3(6) . . ?
C15 N1 Co2 126.6(5) . . ?
C19 N1 Co2 130.0(5) . . ?
C15 N2 C16 103.8(6) . . ?
C15 N2 Co3 122.4(5) . . ?
C16 N2 Co3 131.9(5) . . ?
C18 N3 C17 117.6(7) . . ?
C18 N4 C19 111.3(7) . . ?
C18 N4 Co1 123.9(6) . . ?
C19 N4 Co1 124.7(5) . . ?
C17 N5 H5A 120.0 . . ?
C17 N5 H5B 120.0 . . ?
H5A N5 H5B 120.0 . . ?
O1 C1 C2 123.8(5) . 4 ?
O1 C1 C2 123.8(5) . . ?
C2 C1 C2 112.4(10) 4 . ?
C3 C2 C1 124.3(9) . . ?
C3 C2 S1 120.3(7) . . ?
C1 C2 S1 115.3(7) . . ?
C2 C3 C4 119.9(10) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C3 118.9(14) 4 . ?
C3 C4 H4 120.6 4 . ?
C3 C4 H4 120.6 . . ?
O2 C5 C10 120.7(10) . . ?
O2 C5 C6 119.5(10) . . ?
C10 C5 C6 119.7(9) . . ?
C7 C6 C5 117.4(12) . . ?
C7 C6 S1 122.2(10) . . ?
C5 C6 S1 120.4(8) . . ?
C8 C7 C6 121.3(13) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C7 C8 C9 122.3(12) . . ?
C7 C8 H8 118.8 . . ?
C9 C8 H8 118.8 . . ?
C8 C9 C10 117.5(13) . . ?
C8 C9 H9 121.2 . . ?
C10 C9 H9 121.2 . . ?
C5 C10 C9 121.6(12) . . ?
C5 C10 S2 119.9(8) . . ?
C9 C10 S2 118.5(10) . . ?
O3 C11 C12 123.2(5) . 4 ?
O3 C11 C12 123.2(5) . . ?
C12 C11 C12 113.6(11) 4 . ?
C13 C12 C11 122.4(8) . . ?
C13 C12 S2 121.9(6) . . ?
C11 C12 S2 115.6(7) . . ?
C12 C13 C14 120.1(9) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C13 121.3(13) 4 . ?
C13 C14 H14 119.4 4 . ?
C13 C14 H14 119.4 . . ?
N2 C15 N1 115.8(7) . . ?
N2 C15 H15 122.1 . . ?
N1 C15 H15 122.1 . . ?
C19 C16 N2 107.6(6) . . ?
C19 C16 C17 119.0(7) . . ?
N2 C16 C17 133.3(7) . . ?
N5 C17 N3 117.2(8) . . ?
N5 C17 C16 124.9(8) . . ?
N3 C17 C16 117.9(7) . . ?
N3 C18 N4 130.8(8) . . ?
N3 C18 H18 114.6 . . ?
N4 C18 H18 114.6 . . ?
N1 C19 N4 127.3(7) . . ?
N1 C19 C16 109.5(7) . . ?
N4 C19 C16 123.3(7) . . ?
O4 C20 O4 129(2) 4 . ?
O4 C20 H20 115.5 4 . ?
O4 C20 H20 115.5 . . ?
O5 C21 O5 123.7(14) . 4 ?
O5 C21 H21 118.1 . . ?
O5 C21 H21 118.1 4 . ?

_refine_diff_density_max         1.504
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.088

# start Validation Reply Form

_vrf_PLAT341_Co14_T4A_2          
;
PROBLEM:Low Bond Precision on  C-C Bonds ...............    0.01625 Ang
RESPONSE: It is due to large unit-cell and disorder.
;
# 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_Co14_3
_database_code_depnum_ccdc_archive 'CCDC 2068449'
loop_
_audit_author_name
_audit_author_address
'Yanfeng Bi'
;Liaoning Petrochemical University
China
;
_audit_update_record             
;
2021-03-06 deposited with the CCDC.	2021-05-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C116 H88 Co14 N30 O31 S12'
_chemical_formula_weight         3607.90

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'
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'
N N 0.0061 0.0033 '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                   15.8696(18)
_cell_length_b                   18.177(2)
_cell_length_c                   33.267(4)
_cell_angle_alpha                96.052(4)
_cell_angle_beta                 95.278(4)
_cell_angle_gamma                108.469(3)
_cell_volume                     8970.7(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9672
_cell_measurement_theta_min      2.1586
_cell_measurement_theta_max      24.0961

_exptl_crystal_description       Block
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_F_000             3624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    1.460
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.6770
_exptl_absorpt_correction_T_max  0.7450
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            112200
_diffrn_reflns_av_unetI/netI     0.1038
_diffrn_reflns_av_R_equivalents  0.0924
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.159
_diffrn_reflns_theta_max         24.381
_diffrn_reflns_theta_full        24.381
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             29038
_reflns_number_gt                17527
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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 Instrument Service vV6.2.3'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1028P)²] 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         29038
_refine_ls_number_parameters     1823
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1029
_refine_ls_R_factor_gt           0.0623
_refine_ls_wR_factor_ref         0.1824
_refine_ls_wR_factor_gt          0.1630
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_restrained_S_all      0.975
_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 0.12043(5) 0.53496(5) 0.15694(3) 0.0315(2) Uani 1 1 d . . . . .
Co2 Co 0.05508(6) 0.67424(5) 0.18259(2) 0.0325(2) Uani 1 1 d . . . . .
Co3 Co 0.21905(6) 0.77951(5) 0.14584(3) 0.0353(2) Uani 1 1 d . . . . .
Co4 Co 0.27793(5) 0.64181(5) 0.11820(3) 0.0351(2) Uani 1 1 d . . . . .
Co5 Co 0.78624(6) 0.92108(5) 0.11538(3) 0.0376(2) Uani 1 1 d . . . . .
Co6 Co 0.72203(6) 1.05808(5) 0.14653(3) 0.0402(2) Uani 1 1 d . . . . .
Co7 Co 0.75620(5) 1.01308(5) 0.23356(3) 0.0362(2) Uani 1 1 d . . . . .
Co8 Co 0.82660(6) 0.88265(5) 0.20392(3) 0.0372(2) Uani 1 1 d . . . . .
Co9 Co 0.49988(7) 0.60963(6) 0.35972(3) 0.0463(3) Uani 1 1 d . . . . .
Co10 Co 0.44330(7) 0.74784(6) 0.39048(3) 0.0495(3) Uani 1 1 d . . . . .
Co11 Co 0.63706(8) 0.82596(6) 0.43541(3) 0.0578(3) Uani 1 1 d . . . . .
Co12 Co 0.69427(7) 0.68350(6) 0.40640(3) 0.0546(3) Uani 1 1 d . . . . .
Co13 Co 0.41015(6) 1.00756(5) 0.29551(3) 0.0349(2) Uani 1 1 d . . . . .
Co14 Co 0.58620(5) 0.54895(5) 0.18911(2) 0.0285(2) Uani 1 1 d . . . . .
S1 S 0.00705(10) 0.41780(9) 0.10909(5) 0.0349(4) Uani 1 1 d . . . . .
S2 S -0.10239(11) 0.66805(9) 0.15178(5) 0.0357(4) Uani 1 1 d . . . . .
S3 S 0.18272(12) 0.85723(9) 0.08847(5) 0.0398(4) Uani 1 1 d . . . . .
S4 S 0.28214(11) 0.60364(9) 0.04036(5) 0.0397(4) Uani 1 1 d . . . . .
S5 S 0.92386(12) 0.95821(9) 0.07417(5) 0.0429(4) Uani 1 1 d . . . . .
S6 S 0.80959(13) 1.19749(10) 0.13402(6) 0.0495(5) Uani 1 1 d . . . . .
S7 S 0.86311(12) 1.12737(10) 0.28872(5) 0.0438(4) Uani 1 1 d . . . . .
S8 S 0.98924(12) 0.89573(10) 0.22990(6) 0.0458(5) Uani 1 1 d . . . . .
S9 S 0.40755(14) 0.47096(12) 0.37609(6) 0.0553(5) Uani 1 1 d . . . . .
S10 S 0.31264(16) 0.72173(14) 0.43513(7) 0.0686(6) Uani 1 1 d . . . . .
S11 S 0.6517(2) 0.86495(15) 0.51435(7) 0.0858(8) Uani 1 1 d . U . . .
S12 S 0.74420(15) 0.60913(13) 0.46032(6) 0.0639(6) Uani 1 1 d . . . . .
O29 O 0.2006(3) 0.6638(2) 0.17338(12) 0.0345(10) Uani 1 1 d . . . . .
O30 O 0.7214(3) 0.9408(2) 0.17132(12) 0.0373(10) Uani 1 1 d . . . . .
O31 O 0.5841(3) 0.7383(2) 0.37882(13) 0.0455(12) Uani 1 1 d . . . . .
O1 O 0.0257(3) 0.5824(2) 0.13789(12) 0.0315(10) Uani 1 1 d . . . . .
O2 O 0.0881(3) 0.7578(2) 0.14705(12) 0.0349(10) Uani 1 1 d . . . . .
O3 O 0.2087(3) 0.7051(2) 0.09355(12) 0.0315(10) Uani 1 1 d . . . . .
O4 O 0.1760(3) 0.5426(2) 0.10595(12) 0.0335(10) Uani 1 1 d . . . . .
O5 O 0.8320(3) 1.0400(2) 0.12772(13) 0.0401(11) Uani 1 1 d . . . . .
O6 O 0.7830(3) 1.1037(2) 0.20263(13) 0.0414(11) Uani 1 1 d . . . . .
O7 O 0.8746(3) 0.9956(2) 0.23036(12) 0.0323(10) Uani 1 1 d . . . . .
O8 O 0.8796(3) 0.8999(2) 0.15249(13) 0.0373(10) Uani 1 1 d . . . . .
O9 O 0.4311(3) 0.6386(3) 0.40443(13) 0.0511(13) Uani 1 1 d . . . . .
O10 O 0.5094(4) 0.8041(3) 0.44453(14) 0.0622(14) Uani 1 1 d . . . . .
O11 O 0.6538(4) 0.7293(3) 0.45663(13) 0.0659(15) Uani 1 1 d . . . . .
O12 O 0.5904(3) 0.5852(3) 0.39686(13) 0.0510(12) Uani 1 1 d . . . . .
O13 O 0.0649(3) 0.5082(3) 0.20949(14) 0.0519(13) Uani 1 1 d . . . . .
O14 O -0.0027(3) 0.5967(2) 0.22154(13) 0.0412(11) Uani 1 1 d . . . . .
O15 O 0.3528(3) 0.8318(3) 0.14490(15) 0.0576(14) Uani 1 1 d . . . . .
O16 O 0.3950(3) 0.7313(3) 0.12245(16) 0.0565(14) Uani 1 1 d . . . . .
O17 O 0.6986(3) 0.9262(3) 0.06694(15) 0.0611(14) Uani 1 1 d . . . . .
O18 O 0.6514(4) 1.0244(3) 0.09043(16) 0.0635(15) Uani 1 1 d . . . . .
O19 O 0.7219(3) 0.9378(3) 0.27540(16) 0.0641(16) Uani 1 1 d . . . . .
O20 O 0.7836(3) 0.8474(3) 0.25688(14) 0.0520(13) Uani 1 1 d . . . . .
O21 O 0.4009(4) 0.6063(4) 0.31452(15) 0.0691(16) Uani 1 1 d . . . . .
O22 O 0.3561(4) 0.7057(3) 0.33831(17) 0.0670(15) Uani 1 1 d . . . . .
O23 O 0.7782(5) 0.8715(4) 0.4352(2) 0.126(3) Uani 1 1 d . . . . .
O24 O 0.8141(4) 0.7779(4) 0.4170(2) 0.107(2) Uani 1 1 d . . . . .
O25 O 0.4107(4) 1.1142(3) 0.30742(18) 0.0778(18) Uani 1 1 d . . . . .
O26 O 0.3161(5) 1.0804(4) 0.3512(2) 0.103(2) Uani 1 1 d . . . . .
O27 O 0.6112(5) 0.4508(3) 0.1855(2) 0.091(2) Uani 1 1 d . . . . .
O28 O 0.5555(5) 0.4285(4) 0.1215(2) 0.099(2) Uani 1 1 d . . . . .
N1 N 0.2229(3) 0.4907(3) 0.17746(16) 0.0370(13) Uani 1 1 d . . . . .
N2 N 0.3456(3) 0.5865(3) 0.15333(16) 0.0367(13) Uani 1 1 d . . . . .
N3 N 0.4576(3) 0.5415(3) 0.17530(15) 0.0336(12) Uani 1 1 d . . . . .
N4 N 0.2673(4) 0.3928(3) 0.2091(2) 0.0577(18) Uani 1 1 d . . . . .
N5 N 0.4100(4) 0.3879(4) 0.2153(2) 0.077(2) Uani 1 1 d . . . . .
H5A H 0.390061 0.345858 0.226146 0.092 Uiso 1 1 calc R U . . .
H5B H 0.465800 0.405811 0.212375 0.092 Uiso 1 1 calc R U . . .
N6 N 0.1109(3) 0.7579(3) 0.23478(15) 0.0346(13) Uani 1 1 d . . . . .
N7 N 0.1090(4) 0.8044(3) 0.30486(17) 0.0474(15) Uani 1 1 d . . . . .
N8 N 0.3049(3) 0.9256(3) 0.26235(15) 0.0357(13) Uani 1 1 d . . . . .
N9 N 0.2385(3) 0.8370(3) 0.20602(15) 0.0358(13) Uani 1 1 d . . . . .
N10 N 0.2132(4) 0.9142(4) 0.34152(17) 0.0600(18) Uani 1 1 d . . . . .
H10A H 0.183232 0.905679 0.361812 0.072 Uiso 1 1 calc R U . . .
H10B H 0.261256 0.954021 0.343868 0.072 Uiso 1 1 calc R U . . .
N11 N 0.7162(4) 0.7988(3) 0.10565(16) 0.0399(14) Uani 1 1 d . . . . .
N12 N 0.7417(3) 0.7738(3) 0.17557(15) 0.0320(12) Uani 1 1 d . . . . .
N13 N 0.6579(3) 0.6452(3) 0.16735(15) 0.0313(12) Uani 1 1 d . . . . .
N14 N 0.6244(4) 0.6837(3) 0.06022(17) 0.0575(17) Uani 1 1 d . . . . .
N15 N 0.5663(4) 0.5611(3) 0.07974(18) 0.0640(19) Uani 1 1 d . . . . .
H15A H 0.542741 0.543404 0.054853 0.077 Uiso 1 1 calc R U . . .
H15B H 0.558789 0.530086 0.097896 0.077 Uiso 1 1 calc R U . . .
N16 N 0.6068(3) 1.0697(3) 0.16857(16) 0.0405(14) Uani 1 1 d . . . . .
N17 N 0.4796(4) 1.1157(4) 0.16317(19) 0.0596(18) Uani 1 1 d . . . . .
N18 N 0.5047(3) 1.0294(3) 0.25807(16) 0.0376(13) Uani 1 1 d . . . . .
N19 N 0.6262(3) 1.0173(3) 0.23107(16) 0.0386(13) Uani 1 1 d . . . . .
N20 N 0.3912(4) 1.1163(4) 0.2152(2) 0.071(2) Uani 1 1 d . . . . .
H20A H 0.361570 1.139215 0.201035 0.085 Uiso 1 1 calc R U . . .
H20B H 0.377322 1.105375 0.238766 0.085 Uiso 1 1 calc R U . . .
N21 N 0.5775(3) 0.6038(3) 0.31328(15) 0.0391(13) Uani 1 1 d . . . . .
N22 N 0.6122(3) 0.5757(3) 0.25017(15) 0.0352(13) Uani 1 1 d . . . . .
N23 N 0.8416(4) 0.6358(4) 0.3069(2) 0.0589(17) Uani 1 1 d . . . . .
N24 N 0.7300(4) 0.6471(3) 0.34972(17) 0.0497(15) Uani 1 1 d . . . . .
N25 N 0.8082(4) 0.5876(4) 0.23872(18) 0.0552(17) Uani 1 1 d . . . . .
H25A H 0.863903 0.593087 0.238093 0.066 Uiso 1 1 calc R U . . .
H25B H 0.770512 0.569273 0.216875 0.066 Uiso 1 1 calc R U . . .
N26 N 0.4751(4) 0.8569(3) 0.36938(17) 0.0488(15) Uani 1 1 d . . . . .
N27 N 0.6246(4) 0.9224(3) 0.40606(18) 0.0546(16) Uani 1 1 d . . . . .
N28 N 0.6878(5) 1.0570(4) 0.3950(2) 0.0688(19) Uani 1 1 d . . . . .
N29 N 0.4599(4) 0.9577(3) 0.33927(16) 0.0433(14) Uani 1 1 d . . . . .
N30 N 0.6096(5) 1.1185(4) 0.35647(19) 0.070(2) Uani 1 1 d . . . . .
H30A H 0.654642 1.161056 0.362584 0.084 Uiso 1 1 calc R U . . .
H30B H 0.562698 1.118004 0.341105 0.084 Uiso 1 1 calc R U . . .
C1 C -0.0591(4) 0.5381(3) 0.12585(17) 0.0293(14) Uani 1 1 d . . . . .
C2 C -0.1281(4) 0.5692(3) 0.12814(18) 0.0319(15) Uani 1 1 d . . . . .
C3 C -0.2156(4) 0.5227(4) 0.1153(2) 0.0414(17) Uani 1 1 d . . . . .
H3 H -0.261592 0.543773 0.117427 0.050 Uiso 1 1 calc R U . . .
C4 C -0.2357(5) 0.4448(4) 0.0993(2) 0.0513(19) Uani 1 1 d . . . . .
H4 H -0.294698 0.414227 0.089740 0.062 Uiso 1 1 calc R U . . .
C5 C -0.1684(4) 0.4130(4) 0.0974(2) 0.0424(17) Uani 1 1 d . . . . .
H5 H -0.182226 0.360091 0.087753 0.051 Uiso 1 1 calc R U . . .
C6 C -0.0808(4) 0.4587(3) 0.10976(18) 0.0313(15) Uani 1 1 d . . . . .
C7 C 0.0323(4) 0.7596(3) 0.11509(18) 0.0269(14) Uani 1 1 d . . . . .
C8 C 0.0651(4) 0.8041(3) 0.08464(19) 0.0332(15) Uani 1 1 d . . . . .
C9 C 0.0079(5) 0.8069(4) 0.0520(2) 0.0433(17) Uani 1 1 d . . . . .
H9 H 0.030989 0.836004 0.031786 0.052 Uiso 1 1 calc R U . . .
C10 C -0.0835(5) 0.7676(4) 0.0482(2) 0.0468(18) Uani 1 1 d . . . . .
H10 H -0.121651 0.769898 0.025729 0.056 Uiso 1 1 calc R U . . .
C11 C -0.1157(5) 0.7255(4) 0.0784(2) 0.0435(17) Uani 1 1 d . . . . .
H11 H -0.176946 0.699246 0.076598 0.052 Uiso 1 1 calc R U . . .
C12 C -0.0589(4) 0.7211(3) 0.11156(19) 0.0311(15) Uani 1 1 d . . . . .
C13 C 0.2283(4) 0.7312(3) 0.05862(18) 0.0304(14) Uani 1 1 d . . . . .
C14 C 0.2625(4) 0.6912(3) 0.02920(19) 0.0337(15) Uani 1 1 d . . . . .
C15 C 0.2838(4) 0.7202(4) -0.0063(2) 0.0444(18) Uani 1 1 d . . . . .
H15 H 0.306499 0.692831 -0.025349 0.053 Uiso 1 1 calc R U . . .
C16 C 0.2718(5) 0.7895(4) -0.0141(2) 0.057(2) Uani 1 1 d . . . . .
H16 H 0.286034 0.808621 -0.038354 0.068 Uiso 1 1 calc R U . . .
C17 C 0.2393(5) 0.8300(4) 0.0137(2) 0.0463(18) Uani 1 1 d . . . . .
H17 H 0.231509 0.876826 0.008492 0.056 Uiso 1 1 calc R U . . .
C18 C 0.2178(4) 0.8017(3) 0.04970(18) 0.0344(15) Uani 1 1 d . . . . .
C19 C 0.1362(4) 0.5077(3) 0.06931(19) 0.0312(15) Uani 1 1 d . . . . .
C20 C 0.0545(4) 0.4470(3) 0.06399(18) 0.0274(14) Uani 1 1 d . . . . .
C21 C 0.0125(4) 0.4069(4) 0.0258(2) 0.0400(16) Uani 1 1 d . . . . .
H21 H -0.041536 0.366026 0.023176 0.048 Uiso 1 1 calc R U . . .
C22 C 0.0524(5) 0.4288(4) -0.0082(2) 0.0500(19) Uani 1 1 d . . . . .
H22 H 0.024614 0.402608 -0.033949 0.060 Uiso 1 1 calc R U . . .
C23 C 0.1333(5) 0.4891(4) -0.0045(2) 0.0434(17) Uani 1 1 d . . . . .
H23A H 0.160004 0.502941 -0.027583 0.052 Uiso 1 1 calc R U . . .
C24 C 0.1743(4) 0.5288(3) 0.0339(2) 0.0337(15) Uani 1 1 d . . . . .
C25 C 0.8791(4) 1.0860(3) 0.10332(18) 0.0328(15) Uani 1 1 d . . . . .
C26 C 0.8816(5) 1.1629(4) 0.10339(19) 0.0398(16) Uani 1 1 d . . . . .
C27 C 0.9316(5) 1.2098(4) 0.0786(2) 0.054(2) Uani 1 1 d . . . . .
H27 H 0.931040 1.260787 0.078789 0.065 Uiso 1 1 calc R U . . .
C28 C 0.9820(5) 1.1830(4) 0.0540(2) 0.053(2) Uani 1 1 d . . . . .
H28 H 1.018057 1.216216 0.038349 0.064 Uiso 1 1 calc R U . . .
C29 C 0.9794(5) 1.1062(4) 0.0522(2) 0.0508(19) Uani 1 1 d . . . . .
H29 H 1.012357 1.087307 0.034477 0.061 Uiso 1 1 calc R U . . .
C30 C 0.9287(4) 1.0570(4) 0.07623(19) 0.0370(16) Uani 1 1 d . . . . .
C31 C 0.8480(4) 1.1710(4) 0.2126(2) 0.0347(16) Uani 1 1 d . . . . .
C32 C 0.8961(4) 1.1935(4) 0.2521(2) 0.0395(16) Uani 1 1 d . . . . .
C33 C 0.9646(5) 1.2641(4) 0.2624(2) 0.058(2) Uani 1 1 d . . . . .
H33 H 0.996088 1.277925 0.288520 0.069 Uiso 1 1 calc R U . . .
C34 C 0.9857(6) 1.3131(5) 0.2341(3) 0.073(3) Uani 1 1 d . . . . .
H34 H 1.032060 1.360593 0.241233 0.087 Uiso 1 1 calc R U . . .
C35 C 0.9403(6) 1.2944(4) 0.1954(3) 0.061(2) Uani 1 1 d . . . . .
H35 H 0.955775 1.329114 0.176548 0.074 Uiso 1 1 calc R U . . .
C36 C 0.8716(5) 1.2237(4) 0.1843(2) 0.0438(18) Uani 1 1 d . . . . .
C37 C 0.9390(4) 1.0195(4) 0.26110(19) 0.0330(15) Uani 1 1 d . . . . .
C38 C 1.0051(5) 0.9830(4) 0.2654(2) 0.0457(18) Uani 1 1 d . . . . .
C39 C 1.0767(6) 1.0094(5) 0.2959(3) 0.071(2) Uani 1 1 d . . . . .
H39 H 1.119412 0.984262 0.297762 0.085 Uiso 1 1 calc R U . . .
C40 C 1.0841(6) 1.0746(6) 0.3239(3) 0.086(3) Uani 1 1 d . . . . .
H40 H 1.133017 1.093896 0.344284 0.103 Uiso 1 1 calc R U . . .
C41 C 1.0207(6) 1.1103(5) 0.3220(2) 0.069(2) Uani 1 1 d . . . . .
H41 H 1.024827 1.152267 0.341524 0.083 Uiso 1 1 calc R U . . .
C42 C 0.9503(5) 1.0838(4) 0.2907(2) 0.0463(18) Uani 1 1 d . . . . .
C43 C 0.9659(4) 0.9319(3) 0.15236(19) 0.0350(16) Uani 1 1 d . . . . .
C44 C 1.0009(4) 0.9642(3) 0.11788(19) 0.0362(16) Uani 1 1 d . . . . .
C45 C 1.0933(5) 0.9976(4) 0.1180(2) 0.051(2) Uani 1 1 d . . . . .
H45 H 1.115138 1.017951 0.095062 0.062 Uiso 1 1 calc R U . . .
C46 C 1.1514(5) 1.0007(4) 0.1512(3) 0.054(2) Uani 1 1 d . . . . .
H46 H 1.212605 1.024102 0.150944 0.065 Uiso 1 1 calc R U . . .
C47 C 1.1213(5) 0.9699(4) 0.1853(2) 0.0493(19) Uani 1 1 d . . . . .
H47 H 1.161721 0.971890 0.207797 0.059 Uiso 1 1 calc R U . . .
C48 C 1.0285(4) 0.9353(4) 0.1856(2) 0.0417(17) Uani 1 1 d . . . . .
C49 C 0.3517(5) 0.5901(5) 0.4090(2) 0.0503(19) Uani 1 1 d . . . . .
C50 C 0.2869(6) 0.6181(5) 0.4250(2) 0.063(2) Uani 1 1 d . . . . .
C51 C 0.2037(7) 0.5670(6) 0.4298(3) 0.089(3) Uani 1 1 d . . . . .
H51 H 0.162161 0.586722 0.440840 0.107 Uiso 1 1 calc R U . . .
C52 C 0.1818(7) 0.4872(6) 0.4184(4) 0.106(4) Uani 1 1 d . . . . .
H52 H 0.125348 0.453574 0.421158 0.127 Uiso 1 1 calc R U . . .
C53 C 0.2462(6) 0.4569(6) 0.4025(3) 0.082(3) Uani 1 1 d . . . . .
H53 H 0.232047 0.403260 0.394843 0.098 Uiso 1 1 calc R U . . .
C54 C 0.3291(5) 0.5069(5) 0.3983(2) 0.055(2) Uani 1 1 d . . . . .
C55 C 0.4768(4) 0.7882(3) 0.48021(13) 0.062(2) Uani 1 1 d G . . . .
C56 C 0.5360(4) 0.8137(3) 0.51622(19) 0.077(3) Uani 1 1 d G . . . .
C57 C 0.5050(5) 0.7995(4) 0.55334(14) 0.121(5) Uani 1 1 d G . . . .
H57 H 0.544550 0.816525 0.577432 0.145 Uiso 1 1 calc R U . . .
C58 C 0.4147(6) 0.7598(4) 0.55444(15) 0.137(6) Uani 1 1 d G . . . .
H58 H 0.393979 0.750301 0.579267 0.164 Uiso 1 1 calc R U . . .
C59 C 0.3556(4) 0.7343(4) 0.5184(2) 0.095(3) Uani 1 1 d G . . . .
H59 H 0.295223 0.707750 0.519157 0.114 Uiso 1 1 calc R U . . .
C60 C 0.3866(4) 0.7485(3) 0.48131(15) 0.069(2) Uani 1 1 d G . . . .
C61 C 0.6980(6) 0.7353(5) 0.4935(2) 0.064(2) Uani 1 1 d . . . . .
C62 C 0.7435(5) 0.6822(5) 0.5009(2) 0.059(2) Uani 1 1 d . . . . .
C63 C 0.7969(6) 0.6916(5) 0.5376(2) 0.074(3) Uani 1 1 d . . . . .
H63 H 0.828929 0.657648 0.542004 0.089 Uiso 1 1 calc R U . . .
C64 C 0.8022(7) 0.7528(6) 0.5680(3) 0.092(3) Uani 1 1 d . . . . .
H64 H 0.836936 0.758833 0.593011 0.110 Uiso 1 1 calc R U . . .
C65 C 0.7575(7) 0.8029(6) 0.5614(2) 0.083(3) Uani 1 1 d . . . . .
H65 H 0.762732 0.843976 0.581744 0.100 Uiso 1 1 calc R U . . .
C66 C 0.7034(6) 0.7942(5) 0.5246(2) 0.069(2) Uani 1 1 d . . . . .
C67 C 0.5718(5) 0.5354(4) 0.4230(2) 0.0458(18) Uani 1 1 d . . . . .
C68 C 0.4892(5) 0.4763(4) 0.4189(2) 0.053(2) Uani 1 1 d . . . . .
C69 C 0.4692(6) 0.4198(5) 0.4456(3) 0.065(2) Uani 1 1 d . . . . .
H69 H 0.413901 0.380189 0.441523 0.078 Uiso 1 1 calc R U . . .
C70 C 0.5318(7) 0.4239(5) 0.4773(3) 0.077(3) Uani 1 1 d . . . . .
H70 H 0.518370 0.388477 0.495966 0.092 Uiso 1 1 calc R U . . .
C71 C 0.6162(7) 0.4813(5) 0.4819(2) 0.066(2) Uani 1 1 d . . . . .
H71 H 0.659709 0.482426 0.502834 0.079 Uiso 1 1 calc R U . . .
C72 C 0.6358(6) 0.5368(4) 0.4555(2) 0.058(2) Uani 1 1 d . . . . .
C73 C 0.3117(4) 0.5215(3) 0.17219(18) 0.0324(15) Uani 1 1 d . . . . .
C74 C 0.4329(4) 0.5939(4) 0.1565(2) 0.0388(16) Uani 1 1 d . . . . .
H74 H 0.474009 0.633776 0.146159 0.047 Uiso 1 1 calc R U . . .
C75 C 0.3769(4) 0.4942(3) 0.18521(19) 0.0319(15) Uani 1 1 d . . . . .
C76 C 0.3535(5) 0.4261(4) 0.2030(2) 0.053(2) Uani 1 1 d . . . . .
C77 C 0.2095(5) 0.4272(4) 0.1965(2) 0.055(2) Uani 1 1 d . . . . .
H77 H 0.150975 0.403845 0.201561 0.066 Uiso 1 1 calc R U . . .
C78 C 0.0776(5) 0.7555(4) 0.2705(2) 0.0443(17) Uani 1 1 d . . . . .
H78 H 0.025552 0.713823 0.271104 0.053 Uiso 1 1 calc R U . . .
C79 C 0.1850(5) 0.8657(4) 0.3064(2) 0.0431(17) Uani 1 1 d . . . . .
C80 C 0.2256(4) 0.8727(3) 0.27081(19) 0.0335(15) Uani 1 1 d . . . . .
C81 C 0.3063(4) 0.9003(4) 0.2231(2) 0.0412(17) Uani 1 1 d . . . . .
H81 H 0.351883 0.925595 0.208656 0.049 Uiso 1 1 calc R U . . .
C82 C 0.1875(4) 0.8197(4) 0.23662(19) 0.0330(15) Uani 1 1 d . . . . .
C83 C 0.7065(4) 0.7516(3) 0.13557(19) 0.0309(15) Uani 1 1 d . . . . .
C84 C 0.7096(4) 0.7087(3) 0.19250(19) 0.0320(15) Uani 1 1 d . . . . .
H84 H 0.722527 0.707802 0.220247 0.038 Uiso 1 1 calc R U . . .
C85 C 0.6552(4) 0.6733(4) 0.12994(19) 0.0344(15) Uani 1 1 d . . . . .
C86 C 0.6149(5) 0.6375(4) 0.0903(2) 0.0489(19) Uani 1 1 d . . . . .
C87 C 0.6732(5) 0.7602(4) 0.0699(2) 0.0511(19) Uani 1 1 d . . . . .
H87 H 0.677250 0.789755 0.048506 0.061 Uiso 1 1 calc R U . . .
C88 C 0.5491(5) 1.0999(5) 0.1502(2) 0.057(2) Uani 1 1 d . . . . .
H88 H 0.559705 1.111538 0.124144 0.068 Uiso 1 1 calc R U . . .
C89 C 0.4595(4) 1.0976(4) 0.2004(2) 0.0470(18) Uani 1 1 d . . . . .
C90 C 0.5104(4) 1.0595(4) 0.2222(2) 0.0379(16) Uani 1 1 d . . . . .
C91 C 0.5751(4) 1.0059(4) 0.2617(2) 0.0410(17) Uani 1 1 d . . . . .
H91 H 0.588815 0.982809 0.283941 0.049 Uiso 1 1 calc R U . . .
C92 C 0.5843(4) 1.0508(4) 0.2055(2) 0.0414(17) Uani 1 1 d . . . . .
C93 C 0.5499(4) 0.5804(4) 0.27381(19) 0.0392(16) Uani 1 1 d . . . . .
H93 H 0.490105 0.567985 0.263067 0.047 Uiso 1 1 calc R U . . .
C94 C 0.6901(4) 0.5995(4) 0.27716(18) 0.0359(16) Uani 1 1 d . . . . .
C95 C 0.7806(5) 0.6072(4) 0.2731(2) 0.0464(18) Uani 1 1 d . . . . .
C96 C 0.8137(5) 0.6536(5) 0.3421(3) 0.061(2) Uani 1 1 d . . . . .
H96 H 0.858117 0.673108 0.364457 0.073 Uiso 1 1 calc R U . . .
C97 C 0.6676(4) 0.6173(4) 0.3158(2) 0.0384(16) Uani 1 1 d . . . . .
C98 C 0.5490(5) 0.9195(4) 0.3811(2) 0.0442(17) Uani 1 1 d . . . . .
C99 C 0.6905(6) 0.9936(5) 0.4103(2) 0.068(2) Uani 1 1 d . . . . .
H99 H 0.743909 0.997972 0.426028 0.081 Uiso 1 1 calc R U . . .
C100 C 0.6125(5) 1.0528(4) 0.3710(2) 0.0511(19) Uani 1 1 d . . . . .
C101 C 0.5420(5) 0.9828(4) 0.3629(2) 0.0439(17) Uani 1 1 d . . . . .
C102 C 0.4255(5) 0.8837(4) 0.3447(2) 0.0461(18) Uani 1 1 d . . . . .
H102 H 0.369175 0.852098 0.331797 0.055 Uiso 1 1 calc R U . . .
C103 C 0.0150(6) 0.5369(5) 0.2282(3) 0.063(2) Uani 1 1 d . . . . .
C104 C -0.0251(9) 0.5000(7) 0.2642(4) 0.133(4) Uani 1 1 d . U . . .
H10C H -0.072677 0.519244 0.270880 0.200 Uiso 1 1 calc R U . . .
H10D H 0.020483 0.513498 0.287348 0.200 Uiso 1 1 calc R U . . .
H10E H -0.048467 0.444080 0.257086 0.200 Uiso 1 1 calc R U . . .
C105 C 0.4074(5) 0.8030(4) 0.1321(2) 0.054(2) Uani 1 1 d . . . . .
C106 C 0.4963(6) 0.8582(6) 0.1260(4) 0.117(4) Uani 1 1 d . U . . .
H10F H 0.534869 0.874291 0.151581 0.176 Uiso 1 1 calc R U . . .
H10G H 0.488098 0.903409 0.115921 0.176 Uiso 1 1 calc R U . . .
H10H H 0.522851 0.832495 0.106719 0.176 Uiso 1 1 calc R U . . .
C107 C 0.6524(5) 0.9714(5) 0.0641(3) 0.059(2) Uani 1 1 d . . . . .
C108 C 0.5915(7) 0.9573(6) 0.0235(3) 0.112(4) Uani 1 1 d . U . . .
H10I H 0.568066 0.999790 0.022127 0.168 Uiso 1 1 calc R U . . .
H10J H 0.542825 0.909050 0.021786 0.168 Uiso 1 1 calc R U . . .
H10K H 0.625363 0.954402 0.001311 0.168 Uiso 1 1 calc R U . . .
C109 C 0.7402(5) 0.8786(5) 0.2797(2) 0.0512(19) Uani 1 1 d . . . . .
C110 C 0.7029(8) 0.8337(6) 0.3132(3) 0.115(4) Uani 1 1 d . U . . .
H11A H 0.737626 0.859619 0.338888 0.172 Uiso 1 1 calc R U . . .
H11B H 0.705511 0.781555 0.308171 0.172 Uiso 1 1 calc R U . . .
H11C H 0.641741 0.831349 0.313776 0.172 Uiso 1 1 calc R U . . .
C111 C 0.3514(6) 0.6474(6) 0.3130(3) 0.072(3) Uani 1 1 d . . . . .
C112 C 0.2807(8) 0.6291(8) 0.2770(4) 0.154(5) Uani 1 1 d . U . . .
H11D H 0.308121 0.646856 0.253611 0.232 Uiso 1 1 calc R U . . .
H11E H 0.238307 0.655231 0.282664 0.232 Uiso 1 1 calc R U . . .
H11F H 0.250463 0.573572 0.271441 0.232 Uiso 1 1 calc R U . . .
C114 C 0.3646(6) 1.1298(5) 0.3317(3) 0.066(2) Uani 1 1 d . . . . .
C115 C 0.3671(7) 1.2147(5) 0.3399(3) 0.100(3) Uani 1 1 d . . . . .
H11G H 0.426253 1.247377 0.351898 0.151 Uiso 1 1 calc R U . . .
H11H H 0.324890 1.218655 0.358219 0.151 Uiso 1 1 calc R U . . .
H11I H 0.351680 1.231592 0.314660 0.151 Uiso 1 1 calc R U . . .
C116 C 0.5854(7) 0.4103(6) 0.1537(3) 0.081(3) Uani 1 1 d . . . . .
C117 C 0.5947(10) 0.3267(6) 0.1512(3) 0.152(6) Uani 1 1 d . . . . .
H11J H 0.650437 0.330026 0.166486 0.228 Uiso 1 1 calc R U . . .
H11K H 0.593523 0.306515 0.123209 0.228 Uiso 1 1 calc R U . . .
H11L H 0.545907 0.292408 0.162315 0.228 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 O4 1.981(4) . ?
Co1 O1 2.041(4) . ?
Co1 O13 2.064(4) . ?
Co1 N1 2.121(5) . ?
Co1 O29 2.262(4) . ?
Co1 S1 2.5762(18) . ?
Co2 O2 1.991(4) . ?
Co2 O1 2.018(4) . ?
Co2 O14 2.072(4) . ?
Co2 N6 2.102(5) . ?
Co2 S2 2.5758(18) . ?
Co3 O2 1.994(4) . ?
Co3 O15 2.037(5) . ?
Co3 O3 2.047(4) . ?
Co3 N9 2.106(5) . ?
Co3 O29 2.327(4) . ?
Co3 S3 2.6175(19) . ?
Co4 O4 1.978(4) . ?
Co4 O3 2.009(4) . ?
Co4 O16 2.027(4) . ?
Co4 N2 2.057(5) . ?
Co4 O29 2.367(4) . ?
Co4 S4 2.6215(19) . ?
Co5 O8 1.999(4) . ?
Co5 O5 2.032(4) . ?
Co5 O17 2.059(5) . ?
Co5 N11 2.120(5) . ?
Co5 O30 2.257(4) . ?
Co5 S5 2.6300(19) . ?
Co6 O6 1.985(5) . ?
Co6 O18 2.013(5) . ?
Co6 O5 2.017(4) . ?
Co6 N16 2.094(5) . ?
Co6 O30 2.363(4) . ?
Co6 S6 2.5736(19) . ?
Co7 O6 1.987(4) . ?
Co7 O7 2.012(4) . ?
Co7 O19 2.043(5) . ?
Co7 N19 2.083(5) . ?
Co7 O30 2.253(4) . ?
Co7 S7 2.637(2) . ?
Co8 O8 1.986(4) . ?
Co8 O7 2.018(4) . ?
Co8 O20 2.040(5) . ?
Co8 N12 2.074(5) . ?
Co8 S8 2.573(2) . ?
Co9 O12 1.995(5) . ?
Co9 O9 2.044(4) . ?
Co9 O21 2.054(5) . ?
Co9 N21 2.077(5) . ?
Co9 O31 2.283(4) . ?
Co9 S9 2.626(2) . ?
Co10 O10 1.992(5) . ?
Co10 O22 2.030(5) . ?
Co10 O9 2.040(5) . ?
Co10 N26 2.099(6) . ?
Co10 O31 2.358(5) . ?
Co10 S10 2.612(2) . ?
Co11 O10 1.995(5) . ?
Co11 O11 2.044(5) . ?
Co11 O23 2.128(8) . ?
Co11 N27 2.148(6) . ?
Co11 O31 2.240(4) . ?
Co11 S11 2.616(2) . ?
Co12 O12 1.981(5) . ?
Co12 O11 2.035(5) . ?
Co12 O24 2.090(7) . ?
Co12 N24 2.118(6) . ?
Co12 S12 2.569(2) . ?
Co13 O25 1.935(5) . ?
Co13 N8 1.992(5) . ?
Co13 N18 2.008(5) . ?
Co13 N29 2.021(5) . ?
Co14 O27 1.941(6) . ?
Co14 N3 2.008(5) . ?
Co14 N13 2.008(5) . ?
Co14 N22 2.011(5) . ?
S1 C6 1.777(6) . ?
S1 C20 1.795(6) . ?
S2 C2 1.787(6) . ?
S2 C12 1.793(6) . ?
S3 C18 1.791(6) . ?
S3 C8 1.795(7) . ?
S4 C14 1.786(6) . ?
S4 C24 1.794(6) . ?
S5 C30 1.767(6) . ?
S5 C44 1.782(7) . ?
S6 C36 1.795(7) . ?
S6 C26 1.809(7) . ?
S7 C32 1.798(6) . ?
S7 C42 1.799(7) . ?
S8 C48 1.786(7) . ?
S8 C38 1.809(7) . ?
S9 C54 1.761(8) . ?
S9 C68 1.807(8) . ?
S10 C60 1.767(5) . ?
S10 C50 1.783(8) . ?
S11 C66 1.775(8) . ?
S11 C56 1.787(6) . ?
S12 C72 1.785(9) . ?
S12 C62 1.795(8) . ?
O1 C1 1.328(6) . ?
O2 C7 1.330(7) . ?
O3 C13 1.327(6) . ?
O4 C19 1.315(7) . ?
O5 C25 1.333(7) . ?
O6 C31 1.313(7) . ?
O7 C37 1.309(7) . ?
O8 C43 1.307(7) . ?
O9 C49 1.321(8) . ?
O10 C55 1.361(6) . ?
O11 C61 1.332(8) . ?
O12 C67 1.308(8) . ?
O13 C103 1.254(8) . ?
O14 C103 1.240(8) . ?
O15 C105 1.230(8) . ?
O16 C105 1.256(8) . ?
O17 C107 1.267(9) . ?
O18 C107 1.238(9) . ?
O19 C109 1.219(8) . ?
O20 C109 1.275(9) . ?
O21 C111 1.246(10) . ?
O22 C111 1.260(10) . ?
O25 C114 1.210(10) . ?
O26 C114 1.264(10) . ?
O27 C116 1.180(11) . ?
O28 C116 1.250(11) . ?
N1 C77 1.343(8) . ?
N1 C73 1.377(7) . ?
N2 C74 1.341(7) . ?
N2 C73 1.376(7) . ?
N3 C74 1.331(7) . ?
N3 C75 1.388(7) . ?
N4 C77 1.324(9) . ?
N4 C76 1.354(8) . ?
N5 C76 1.357(8) . ?
N5 H5A 0.8600 . ?
N5 H5B 0.8600 . ?
N6 C78 1.343(8) . ?
N6 C82 1.360(8) . ?
N7 C78 1.322(8) . ?
N7 C79 1.351(8) . ?
N8 C81 1.343(8) . ?
N8 C80 1.394(7) . ?
N9 C81 1.330(8) . ?
N9 C82 1.360(7) . ?
N10 C79 1.333(8) . ?
N10 H10A 0.8600 . ?
N10 H10B 0.8600 . ?
N11 C87 1.322(8) . ?
N11 C83 1.369(7) . ?
N12 C84 1.338(7) . ?
N12 C83 1.361(7) . ?
N13 C84 1.333(7) . ?
N13 C85 1.397(7) . ?
N14 C87 1.346(8) . ?
N14 C86 1.362(8) . ?
N15 C86 1.347(8) . ?
N15 H15A 0.8600 . ?
N15 H15B 0.8600 . ?
N16 C88 1.341(8) . ?
N16 C92 1.359(8) . ?
N17 C88 1.323(9) . ?
N17 C89 1.355(9) . ?
N18 C91 1.316(8) . ?
N18 C90 1.364(8) . ?
N19 C92 1.342(8) . ?
N19 C91 1.352(8) . ?
N20 C89 1.353(8) . ?
N20 H20A 0.8600 . ?
N20 H20B 0.8600 . ?
N21 C93 1.324(7) . ?
N21 C97 1.365(8) . ?
N22 C93 1.336(7) . ?
N22 C94 1.378(8) . ?
N23 C96 1.334(9) . ?
N23 C95 1.351(9) . ?
N24 C96 1.345(9) . ?
N24 C97 1.370(8) . ?
N25 C95 1.317(8) . ?
N25 H25A 0.8600 . ?
N25 H25B 0.8600 . ?
N26 C102 1.318(8) . ?
N26 C98 1.341(8) . ?
N27 C99 1.366(10) . ?
N27 C98 1.378(9) . ?
N28 C99 1.320(10) . ?
N28 C100 1.351(9) . ?
N29 C102 1.321(8) . ?
N29 C101 1.372(8) . ?
N30 C100 1.347(9) . ?
N30 H30A 0.8600 . ?
N30 H30B 0.8600 . ?
C1 C2 1.386(8) . ?
C1 C6 1.406(8) . ?
C2 C3 1.378(8) . ?
C3 C4 1.382(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.369(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.372(8) . ?
C5 H5 0.9300 . ?
C7 C12 1.382(8) . ?
C7 C8 1.398(8) . ?
C8 C9 1.365(9) . ?
C9 C10 1.386(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.366(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.385(8) . ?
C11 H11 0.9300 . ?
C13 C18 1.402(8) . ?
C13 C14 1.406(8) . ?
C14 C15 1.372(8) . ?
C15 C16 1.380(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.359(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.381(8) . ?
C17 H17 0.9300 . ?
C19 C20 1.393(8) . ?
C19 C24 1.407(8) . ?
C20 C21 1.389(8) . ?
C21 C22 1.381(9) . ?
C21 H21 0.9300 . ?
C22 C23 1.384(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.391(9) . ?
C23 H23A 0.9300 . ?
C25 C26 1.386(8) . ?
C25 C30 1.416(8) . ?
C26 C27 1.368(9) . ?
C27 C28 1.353(9) . ?
C27 H27 0.9300 . ?
C28 C29 1.379(9) . ?
C28 H28 0.9300 . ?
C29 C30 1.379(9) . ?
C29 H29 0.9300 . ?
C31 C36 1.403(8) . ?
C31 C32 1.408(9) . ?
C32 C33 1.378(9) . ?
C33 C34 1.354(10) . ?
C33 H33 0.9300 . ?
C34 C35 1.371(11) . ?
C34 H34 0.9300 . ?
C35 C36 1.384(9) . ?
C35 H35 0.9300 . ?
C37 C42 1.401(9) . ?
C37 C38 1.412(9) . ?
C38 C39 1.374(10) . ?
C39 C40 1.397(11) . ?
C39 H39 0.9300 . ?
C40 C41 1.359(11) . ?
C40 H40 0.9300 . ?
C41 C42 1.378(10) . ?
C41 H41 0.9300 . ?
C43 C48 1.400(9) . ?
C43 C44 1.422(8) . ?
C44 C45 1.397(9) . ?
C45 C46 1.358(10) . ?
C45 H45 0.9300 . ?
C46 C47 1.374(10) . ?
C46 H46 0.9300 . ?
C47 C48 1.408(9) . ?
C47 H47 0.9300 . ?
C49 C50 1.405(10) . ?
C49 C54 1.437(10) . ?
C50 C51 1.388(12) . ?
C51 C52 1.381(13) . ?
C51 H51 0.9300 . ?
C52 C53 1.423(13) . ?
C52 H52 0.9300 . ?
C53 C54 1.370(11) . ?
C53 H53 0.9300 . ?
C55 C56 1.3900 . ?
C55 C60 1.3900 . ?
C56 C57 1.3900 . ?
C57 C58 1.3900 . ?
C57 H57 0.9300 . ?
C58 C59 1.3900 . ?
C58 H58 0.9300 . ?
C59 C60 1.3900 . ?
C59 H59 0.9300 . ?
C61 C66 1.384(10) . ?
C61 C62 1.404(10) . ?
C62 C63 1.383(10) . ?
C63 C64 1.399(12) . ?
C63 H63 0.9300 . ?
C64 C65 1.343(12) . ?
C64 H64 0.9300 . ?
C65 C66 1.396(11) . ?
C65 H65 0.9300 . ?
C67 C68 1.391(10) . ?
C67 C72 1.405(10) . ?
C68 C69 1.408(10) . ?
C69 C70 1.361(11) . ?
C69 H69 0.9300 . ?
C70 C71 1.397(11) . ?
C70 H70 0.9300 . ?
C71 C72 1.386(10) . ?
C71 H71 0.9300 . ?
C73 C75 1.340(8) . ?
C74 H74 0.9300 . ?
C75 C76 1.387(9) . ?
C77 H77 0.9300 . ?
C78 H78 0.9300 . ?
C79 C80 1.398(9) . ?
C80 C82 1.364(8) . ?
C81 H81 0.9300 . ?
C83 C85 1.379(8) . ?
C84 H84 0.9300 . ?
C85 C86 1.404(9) . ?
C87 H87 0.9300 . ?
C88 H88 0.9300 . ?
C89 C90 1.418(9) . ?
C90 C92 1.387(9) . ?
C91 H91 0.9300 . ?
C93 H93 0.9300 . ?
C94 C97 1.398(8) . ?
C94 C95 1.418(9) . ?
C96 H96 0.9300 . ?
C98 C101 1.384(9) . ?
C99 H99 0.9300 . ?
C100 C101 1.384(10) . ?
C102 H102 0.9300 . ?
C103 C104 1.527(11) . ?
C104 H10C 0.9600 . ?
C104 H10D 0.9600 . ?
C104 H10E 0.9600 . ?
C105 C106 1.495(11) . ?
C106 H10F 0.9600 . ?
C106 H10G 0.9600 . ?
C106 H10H 0.9600 . ?
C107 C108 1.533(11) . ?
C108 H10I 0.9600 . ?
C108 H10J 0.9600 . ?
C108 H10K 0.9600 . ?
C109 C110 1.504(11) . ?
C110 H11A 0.9600 . ?
C110 H11B 0.9600 . ?
C110 H11C 0.9600 . ?
C111 C112 1.496(13) . ?
C112 H11D 0.9600 . ?
C112 H11E 0.9600 . ?
C112 H11F 0.9600 . ?
C114 C115 1.525(11) . ?
C115 H11G 0.9600 . ?
C115 H11H 0.9600 . ?
C115 H11I 0.9600 . ?
C116 C117 1.566(13) . ?
C117 H11J 0.9600 . ?
C117 H11K 0.9600 . ?
C117 H11L 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
O4 Co1 O1 94.64(16) . . ?
O4 Co1 O13 170.14(18) . . ?
O1 Co1 O13 92.63(17) . . ?
O4 Co1 N1 85.03(18) . . ?
O1 Co1 N1 177.49(18) . . ?
O13 Co1 N1 87.99(19) . . ?
O4 Co1 O29 85.22(15) . . ?
O1 Co1 O29 80.25(15) . . ?
O13 Co1 O29 102.59(17) . . ?
N1 Co1 O29 97.25(17) . . ?
O4 Co1 S1 78.89(12) . . ?
O1 Co1 S1 78.67(11) . . ?
O13 Co1 S1 96.07(15) . . ?
N1 Co1 S1 103.69(15) . . ?
O29 Co1 S1 152.34(12) . . ?
O2 Co2 O1 96.70(16) . . ?
O2 Co2 O14 167.19(17) . . ?
O1 Co2 O14 88.65(16) . . ?
O2 Co2 N6 90.45(18) . . ?
O1 Co2 N6 165.21(18) . . ?
O14 Co2 N6 87.09(18) . . ?
O2 Co2 S2 80.13(13) . . ?
O1 Co2 S2 79.42(12) . . ?
O14 Co2 S2 89.48(13) . . ?
N6 Co2 S2 114.67(15) . . ?
O2 Co3 O15 164.63(19) . . ?
O2 Co3 O3 97.08(16) . . ?
O15 Co3 O3 91.53(17) . . ?
O2 Co3 N9 87.10(18) . . ?
O15 Co3 N9 87.29(19) . . ?
O3 Co3 N9 167.03(18) . . ?
O2 Co3 O29 86.56(15) . . ?
O15 Co3 O29 107.47(19) . . ?
O3 Co3 O29 80.62(15) . . ?
N9 Co3 O29 87.41(17) . . ?
O2 Co3 S3 79.27(12) . . ?
O15 Co3 S3 90.35(17) . . ?
O3 Co3 S3 77.11(11) . . ?
N9 Co3 S3 115.80(14) . . ?
O29 Co3 S3 151.77(11) . . ?
O4 Co4 O3 93.94(16) . . ?
O4 Co4 O16 167.6(2) . . ?
O3 Co4 O16 91.67(18) . . ?
O4 Co4 N2 88.68(18) . . ?
O3 Co4 N2 169.67(19) . . ?
O16 Co4 N2 87.76(19) . . ?
O4 Co4 O29 82.49(15) . . ?
O3 Co4 O29 80.40(15) . . ?
O16 Co4 O29 109.37(18) . . ?
N2 Co4 O29 90.06(18) . . ?
O4 Co4 S4 79.14(12) . . ?
O3 Co4 S4 79.25(12) . . ?
O16 Co4 S4 91.08(16) . . ?
N2 Co4 S4 111.07(15) . . ?
O29 Co4 S4 151.43(11) . . ?
O8 Co5 O5 98.18(17) . . ?
O8 Co5 O17 166.3(2) . . ?
O5 Co5 O17 90.24(19) . . ?
O8 Co5 N11 87.77(18) . . ?
O5 Co5 N11 169.53(19) . . ?
O17 Co5 N11 85.6(2) . . ?
O8 Co5 O30 87.03(16) . . ?
O5 Co5 O30 78.85(15) . . ?
O17 Co5 O30 105.22(19) . . ?
N11 Co5 O30 92.94(18) . . ?
O8 Co5 S5 78.70(12) . . ?
O5 Co5 S5 77.86(12) . . ?
O17 Co5 S5 92.70(16) . . ?
N11 Co5 S5 111.90(15) . . ?
O30 Co5 S5 150.53(12) . . ?
O6 Co6 O18 171.4(2) . . ?
O6 Co6 O5 93.34(18) . . ?
O18 Co6 O5 93.3(2) . . ?
O6 Co6 N16 85.4(2) . . ?
O18 Co6 N16 88.3(2) . . ?
O5 Co6 N16 175.62(18) . . ?
O6 Co6 O30 81.49(15) . . ?
O18 Co6 O30 105.41(19) . . ?
O5 Co6 O30 76.63(15) . . ?
N16 Co6 O30 99.03(17) . . ?
O6 Co6 S6 80.26(12) . . ?
O18 Co6 S6 95.49(17) . . ?
O5 Co6 S6 80.08(12) . . ?
N16 Co6 S6 103.81(15) . . ?
O30 Co6 S6 149.35(12) . . ?
O6 Co7 O7 95.55(16) . . ?
O6 Co7 O19 166.4(2) . . ?
O7 Co7 O19 92.64(17) . . ?
O6 Co7 N19 86.83(18) . . ?
O7 Co7 N19 172.1(2) . . ?
O19 Co7 N19 86.51(19) . . ?
O6 Co7 O30 84.34(17) . . ?
O7 Co7 O30 82.44(16) . . ?
O19 Co7 O30 107.6(2) . . ?
N19 Co7 O30 90.34(19) . . ?
O6 Co7 S7 78.04(14) . . ?
O7 Co7 S7 78.59(12) . . ?
O19 Co7 S7 93.01(17) . . ?
N19 Co7 S7 109.28(16) . . ?
O30 Co7 S7 152.58(12) . . ?
O8 Co8 O7 96.46(17) . . ?
O8 Co8 O20 168.32(19) . . ?
O7 Co8 O20 91.08(17) . . ?
O8 Co8 N12 89.20(18) . . ?
O7 Co8 N12 162.86(18) . . ?
O20 Co8 N12 86.12(19) . . ?
O8 Co8 S8 80.97(13) . . ?
O7 Co8 S8 78.92(12) . . ?
O20 Co8 S8 91.79(16) . . ?
N12 Co8 S8 118.03(14) . . ?
O12 Co9 O9 96.03(19) . . ?
O12 Co9 O21 165.5(2) . . ?
O9 Co9 O21 92.1(2) . . ?
O12 Co9 N21 88.1(2) . . ?
O9 Co9 N21 168.6(2) . . ?
O21 Co9 N21 86.2(2) . . ?
O12 Co9 O31 86.48(18) . . ?
O9 Co9 O31 80.34(18) . . ?
O21 Co9 O31 106.8(2) . . ?
N21 Co9 O31 89.36(19) . . ?
O12 Co9 S9 78.15(14) . . ?
O9 Co9 S9 78.44(14) . . ?
O21 Co9 S9 91.77(18) . . ?
N21 Co9 S9 112.85(16) . . ?
O31 Co9 S9 152.20(12) . . ?
O10 Co10 O22 166.1(2) . . ?
O10 Co10 O9 95.2(2) . . ?
O22 Co10 O9 93.2(2) . . ?
O10 Co10 N26 87.8(2) . . ?
O22 Co10 N26 86.1(2) . . ?
O9 Co10 N26 168.8(2) . . ?
O10 Co10 O31 83.31(18) . . ?
O22 Co10 O31 109.2(2) . . ?
O9 Co10 O31 78.61(18) . . ?
N26 Co10 O31 91.0(2) . . ?
O10 Co10 S10 79.28(16) . . ?
O22 Co10 S10 91.77(18) . . ?
O9 Co10 S10 77.55(14) . . ?
N26 Co10 S10 113.66(17) . . ?
O31 Co10 S10 148.92(12) . . ?
O10 Co11 O11 97.2(2) . . ?
O10 Co11 O23 167.4(3) . . ?
O11 Co11 O23 88.6(3) . . ?
O10 Co11 N27 86.8(2) . . ?
O11 Co11 N27 172.7(2) . . ?
O23 Co11 N27 88.6(3) . . ?
O10 Co11 O31 86.39(19) . . ?
O11 Co11 O31 80.15(17) . . ?
O23 Co11 O31 105.7(2) . . ?
N27 Co11 O31 94.1(2) . . ?
O10 Co11 S11 77.84(16) . . ?
O11 Co11 S11 78.20(14) . . ?
O23 Co11 S11 92.5(2) . . ?
N27 Co11 S11 108.64(17) . . ?
O31 Co11 S11 151.25(14) . . ?
O12 Co12 O11 94.4(2) . . ?
O12 Co12 O24 172.6(2) . . ?
O11 Co12 O24 89.4(3) . . ?
O12 Co12 N24 87.6(2) . . ?
O11 Co12 N24 171.9(2) . . ?
O24 Co12 N24 89.4(3) . . ?
O12 Co12 S12 80.18(14) . . ?
O11 Co12 S12 79.61(14) . . ?
O24 Co12 S12 94.35(19) . . ?
N24 Co12 S12 108.51(17) . . ?
O25 Co13 N8 120.6(2) . . ?
O25 Co13 N18 96.6(2) . . ?
N8 Co13 N18 104.4(2) . . ?
O25 Co13 N29 119.8(2) . . ?
N8 Co13 N29 108.2(2) . . ?
N18 Co13 N29 103.5(2) . . ?
O27 Co14 N3 116.5(3) . . ?
O27 Co14 N13 125.0(2) . . ?
N3 Co14 N13 105.2(2) . . ?
O27 Co14 N22 96.8(3) . . ?
N3 Co14 N22 105.2(2) . . ?
N13 Co14 N22 105.5(2) . . ?
C6 S1 C20 102.9(3) . . ?
C6 S1 Co1 93.8(2) . . ?
C20 S1 Co1 94.08(19) . . ?
C2 S2 C12 101.1(3) . . ?
C2 S2 Co2 92.1(2) . . ?
C12 S2 Co2 92.2(2) . . ?
C18 S3 C8 102.4(3) . . ?
C18 S3 Co3 93.7(2) . . ?
C8 S3 Co3 91.3(2) . . ?
C14 S4 C24 106.4(3) . . ?
C14 S4 Co4 90.9(2) . . ?
C24 S4 Co4 93.0(2) . . ?
C30 S5 C44 101.0(3) . . ?
C30 S5 Co5 93.4(2) . . ?
C44 S5 Co5 92.3(2) . . ?
C36 S6 C26 103.8(3) . . ?
C36 S6 Co6 93.4(2) . . ?
C26 S6 Co6 92.4(2) . . ?
C32 S7 C42 101.9(3) . . ?
C32 S7 Co7 93.6(2) . . ?
C42 S7 Co7 92.8(2) . . ?
C48 S8 C38 102.4(3) . . ?
C48 S8 Co8 91.8(2) . . ?
C38 S8 Co8 93.2(2) . . ?
C54 S9 C68 103.8(3) . . ?
C54 S9 Co9 92.6(3) . . ?
C68 S9 Co9 92.5(3) . . ?
C60 S10 C50 103.5(3) . . ?
C60 S10 Co10 93.0(2) . . ?
C50 S10 Co10 92.6(3) . . ?
C66 S11 C56 102.7(4) . . ?
C66 S11 Co11 92.5(3) . . ?
C56 S11 Co11 93.1(2) . . ?
C72 S12 C62 104.5(4) . . ?
C72 S12 Co12 93.0(2) . . ?
C62 S12 Co12 91.5(2) . . ?
Co1 O29 Co3 138.3(2) . . ?
Co1 O29 Co4 84.67(13) . . ?
Co3 O29 Co4 80.16(12) . . ?
Co7 O30 Co5 139.9(2) . . ?
Co7 O30 Co6 85.56(13) . . ?
Co5 O30 Co6 84.03(14) . . ?
Co11 O31 Co9 139.7(2) . . ?
Co11 O31 Co10 84.94(15) . . ?
Co9 O31 Co10 81.71(15) . . ?
C1 O1 Co2 119.9(3) . . ?
C1 O1 Co1 121.5(3) . . ?
Co2 O1 Co1 99.40(17) . . ?
C7 O2 Co2 121.8(4) . . ?
C7 O2 Co3 123.2(3) . . ?
Co2 O2 Co3 103.94(19) . . ?
C13 O3 Co4 119.1(4) . . ?
C13 O3 Co3 122.0(3) . . ?
Co4 O3 Co3 96.35(17) . . ?
C19 O4 Co4 125.6(4) . . ?
C19 O4 Co1 126.1(4) . . ?
Co4 O4 Co1 103.97(19) . . ?
C25 O5 Co6 120.2(4) . . ?
C25 O5 Co5 123.4(4) . . ?
Co6 O5 Co5 99.65(17) . . ?
C31 O6 Co6 125.4(4) . . ?
C31 O6 Co7 127.1(4) . . ?
Co6 O6 Co7 104.3(2) . . ?
C37 O7 Co7 121.9(4) . . ?
C37 O7 Co8 121.6(4) . . ?
Co7 O7 Co8 97.85(17) . . ?
C43 O8 Co8 121.9(4) . . ?
C43 O8 Co5 124.0(4) . . ?
Co8 O8 Co5 104.63(19) . . ?
C49 O9 Co10 120.0(4) . . ?
C49 O9 Co9 120.2(4) . . ?
Co10 O9 Co9 96.04(19) . . ?
C55 O10 Co10 122.5(4) . . ?
C55 O10 Co11 125.2(4) . . ?
Co10 O10 Co11 102.4(2) . . ?
C61 O11 Co12 120.2(5) . . ?
C61 O11 Co11 120.6(5) . . ?
Co12 O11 Co11 98.7(2) . . ?
C67 O12 Co12 123.9(5) . . ?
C67 O12 Co9 125.1(5) . . ?
Co12 O12 Co9 103.8(2) . . ?
C103 O13 Co1 130.2(4) . . ?
C103 O14 Co2 126.7(4) . . ?
C105 O15 Co3 128.9(5) . . ?
C105 O16 Co4 127.0(5) . . ?
C107 O17 Co5 129.3(5) . . ?
C107 O18 Co6 128.1(5) . . ?
C109 O19 Co7 130.1(5) . . ?
C109 O20 Co8 126.1(4) . . ?
C111 O21 Co9 129.4(6) . . ?
C111 O22 Co10 126.2(5) . . ?
C114 O25 Co13 119.8(6) . . ?
C116 O27 Co14 115.0(7) . . ?
C77 N1 C73 110.6(5) . . ?
C77 N1 Co1 124.4(4) . . ?
C73 N1 Co1 125.0(4) . . ?
C74 N2 C73 101.5(5) . . ?
C74 N2 Co4 128.2(4) . . ?
C73 N2 Co4 129.0(4) . . ?
C74 N3 C75 102.3(5) . . ?
C74 N3 Co14 123.2(4) . . ?
C75 N3 Co14 134.1(4) . . ?
C77 N4 C76 116.9(6) . . ?
C76 N5 H5A 120.0 . . ?
C76 N5 H5B 120.0 . . ?
H5A N5 H5B 120.0 . . ?
C78 N6 C82 112.0(5) . . ?
C78 N6 Co2 124.5(4) . . ?
C82 N6 Co2 123.5(4) . . ?
C78 N7 C79 119.1(6) . . ?
C81 N8 C80 102.4(5) . . ?
C81 N8 Co13 121.5(4) . . ?
C80 N8 Co13 135.2(4) . . ?
C81 N9 C82 103.3(5) . . ?
C81 N9 Co3 126.9(4) . . ?
C82 N9 Co3 129.8(4) . . ?
C79 N10 H10A 120.0 . . ?
C79 N10 H10B 120.0 . . ?
H10A N10 H10B 120.0 . . ?
C87 N11 C83 112.2(5) . . ?
C87 N11 Co5 123.1(4) . . ?
C83 N11 Co5 124.6(4) . . ?
C84 N12 C83 103.8(5) . . ?
C84 N12 Co8 127.7(4) . . ?
C83 N12 Co8 128.4(4) . . ?
C84 N13 C85 102.3(5) . . ?
C84 N13 Co14 121.0(4) . . ?
C85 N13 Co14 135.0(4) . . ?
C87 N14 C86 118.5(6) . . ?
C86 N15 H15A 120.0 . . ?
C86 N15 H15B 120.0 . . ?
H15A N15 H15B 120.0 . . ?
C88 N16 C92 111.3(6) . . ?
C88 N16 Co6 126.0(5) . . ?
C92 N16 Co6 122.7(4) . . ?
C88 N17 C89 117.3(6) . . ?
C91 N18 C90 102.8(5) . . ?
C91 N18 Co13 123.8(4) . . ?
C90 N18 Co13 132.9(4) . . ?
C92 N19 C91 103.5(5) . . ?
C92 N19 Co7 128.8(4) . . ?
C91 N19 Co7 125.5(4) . . ?
C89 N20 H20A 120.0 . . ?
C89 N20 H20B 120.0 . . ?
H20A N20 H20B 120.0 . . ?
C93 N21 C97 102.7(5) . . ?
C93 N21 Co9 127.9(4) . . ?
C97 N21 Co9 129.2(4) . . ?
C93 N22 C94 103.5(5) . . ?
C93 N22 Co14 123.2(4) . . ?
C94 N22 Co14 133.1(4) . . ?
C96 N23 C95 118.8(6) . . ?
C96 N24 C97 112.8(6) . . ?
C96 N24 Co12 125.6(5) . . ?
C97 N24 Co12 121.5(5) . . ?
C95 N25 H25A 120.0 . . ?
C95 N25 H25B 120.0 . . ?
H25A N25 H25B 120.0 . . ?
C102 N26 C98 102.8(6) . . ?
C102 N26 Co10 129.4(5) . . ?
C98 N26 Co10 127.6(5) . . ?
C99 N27 C98 112.5(6) . . ?
C99 N27 Co11 123.7(5) . . ?
C98 N27 Co11 123.8(5) . . ?
C99 N28 C100 118.1(7) . . ?
C102 N29 C101 103.6(6) . . ?
C102 N29 Co13 124.6(5) . . ?
C101 N29 Co13 130.3(5) . . ?
C100 N30 H30A 120.0 . . ?
C100 N30 H30B 120.0 . . ?
H30A N30 H30B 120.0 . . ?
O1 C1 C2 121.0(5) . . ?
O1 C1 C6 120.6(5) . . ?
C2 C1 C6 118.3(5) . . ?
C3 C2 C1 120.4(6) . . ?
C3 C2 S2 120.6(5) . . ?
C1 C2 S2 118.8(5) . . ?
C2 C3 C4 120.5(6) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 119.8(6) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 120.4(6) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C1 120.6(6) . . ?
C5 C6 S1 121.1(5) . . ?
C1 C6 S1 118.2(4) . . ?
O2 C7 C12 121.9(5) . . ?
O2 C7 C8 119.9(5) . . ?
C12 C7 C8 118.1(6) . . ?
C9 C8 C7 120.1(6) . . ?
C9 C8 S3 120.1(5) . . ?
C7 C8 S3 119.8(5) . . ?
C8 C9 C10 122.0(6) . . ?
C8 C9 H9 119.0 . . ?
C10 C9 H9 119.0 . . ?
C11 C10 C9 117.9(6) . . ?
C11 C10 H10 121.1 . . ?
C9 C10 H10 121.1 . . ?
C10 C11 C12 121.2(6) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C7 C12 C11 120.7(6) . . ?
C7 C12 S2 118.4(5) . . ?
C11 C12 S2 120.8(5) . . ?
O3 C13 C18 121.2(5) . . ?
O3 C13 C14 122.3(5) . . ?
C18 C13 C14 116.5(5) . . ?
C15 C14 C13 121.2(6) . . ?
C15 C14 S4 120.6(5) . . ?
C13 C14 S4 118.1(5) . . ?
C14 C15 C16 120.4(6) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C17 C16 C15 120.0(6) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 120.2(6) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C13 121.6(6) . . ?
C17 C18 S3 121.2(5) . . ?
C13 C18 S3 117.1(5) . . ?
O4 C19 C20 121.0(5) . . ?
O4 C19 C24 121.9(6) . . ?
C20 C19 C24 117.0(6) . . ?
C21 C20 C19 122.4(6) . . ?
C21 C20 S1 120.3(4) . . ?
C19 C20 S1 117.3(5) . . ?
C22 C21 C20 118.9(6) . . ?
C22 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
C21 C22 C23 120.8(7) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C22 C23 C24 119.6(6) . . ?
C22 C23 H23A 120.2 . . ?
C24 C23 H23A 120.2 . . ?
C23 C24 C19 121.2(6) . . ?
C23 C24 S4 121.0(5) . . ?
C19 C24 S4 117.6(5) . . ?
O5 C25 C26 122.0(6) . . ?
O5 C25 C30 120.2(5) . . ?
C26 C25 C30 117.7(6) . . ?
C27 C26 C25 121.2(6) . . ?
C27 C26 S6 120.6(5) . . ?
C25 C26 S6 118.0(5) . . ?
C28 C27 C26 121.0(7) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C27 C28 C29 119.6(6) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C28 C29 C30 120.9(7) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C29 C30 C25 119.5(6) . . ?
C29 C30 S5 121.7(5) . . ?
C25 C30 S5 118.8(4) . . ?
O6 C31 C36 121.2(6) . . ?
O6 C31 C32 121.3(5) . . ?
C36 C31 C32 117.5(6) . . ?
C33 C32 C31 121.1(6) . . ?
C33 C32 S7 121.5(6) . . ?
C31 C32 S7 117.3(5) . . ?
C34 C33 C32 119.6(8) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C33 C34 C35 121.5(7) . . ?
C33 C34 H34 119.2 . . ?
C35 C34 H34 119.2 . . ?
C34 C35 C36 119.9(7) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C31 120.3(7) . . ?
C35 C36 S6 121.3(5) . . ?
C31 C36 S6 118.4(5) . . ?
O7 C37 C42 123.6(6) . . ?
O7 C37 C38 121.1(6) . . ?
C42 C37 C38 115.2(6) . . ?
C39 C38 C37 122.7(7) . . ?
C39 C38 S8 120.4(6) . . ?
C37 C38 S8 116.8(5) . . ?
C38 C39 C40 118.6(7) . . ?
C38 C39 H39 120.7 . . ?
C40 C39 H39 120.7 . . ?
C41 C40 C39 121.0(8) . . ?
C41 C40 H40 119.5 . . ?
C39 C40 H40 119.5 . . ?
C40 C41 C42 119.4(7) . . ?
C40 C41 H41 120.3 . . ?
C42 C41 H41 120.3 . . ?
C41 C42 C37 123.0(6) . . ?
C41 C42 S7 120.2(6) . . ?
C37 C42 S7 116.7(5) . . ?
O8 C43 C48 122.2(6) . . ?
O8 C43 C44 121.3(6) . . ?
C48 C43 C44 116.5(6) . . ?
C45 C44 C43 120.8(6) . . ?
C45 C44 S5 121.1(5) . . ?
C43 C44 S5 118.1(5) . . ?
C46 C45 C44 120.6(7) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C45 C46 C47 121.1(7) . . ?
C45 C46 H46 119.4 . . ?
C47 C46 H46 119.4 . . ?
C46 C47 C48 119.1(7) . . ?
C46 C47 H47 120.5 . . ?
C48 C47 H47 120.5 . . ?
C43 C48 C47 121.9(6) . . ?
C43 C48 S8 118.9(5) . . ?
C47 C48 S8 119.2(5) . . ?
O9 C49 C50 121.2(7) . . ?
O9 C49 C54 121.1(6) . . ?
C50 C49 C54 117.7(7) . . ?
C51 C50 C49 121.0(8) . . ?
C51 C50 S10 121.4(6) . . ?
C49 C50 S10 117.4(7) . . ?
C52 C51 C50 120.9(9) . . ?
C52 C51 H51 119.6 . . ?
C50 C51 H51 119.6 . . ?
C51 C52 C53 119.5(9) . . ?
C51 C52 H52 120.2 . . ?
C53 C52 H52 120.2 . . ?
C54 C53 C52 120.0(9) . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C53 C54 C49 120.9(7) . . ?
C53 C54 S9 120.6(7) . . ?
C49 C54 S9 118.3(6) . . ?
O10 C55 C56 118.3(5) . . ?
O10 C55 C60 121.7(5) . . ?
C56 C55 C60 120.0 . . ?
C57 C56 C55 120.0 . . ?
C57 C56 S11 120.5(4) . . ?
C55 C56 S11 119.5(4) . . ?
C56 C57 C58 120.0 . . ?
C56 C57 H57 120.0 . . ?
C58 C57 H57 120.0 . . ?
C59 C58 C57 120.0 . . ?
C59 C58 H58 120.0 . . ?
C57 C58 H58 120.0 . . ?
C58 C59 C60 120.0 . . ?
C58 C59 H59 120.0 . . ?
C60 C59 H59 120.0 . . ?
C59 C60 C55 120.0 . . ?
C59 C60 S10 121.4(4) . . ?
C55 C60 S10 118.5(4) . . ?
O11 C61 C66 122.0(7) . . ?
O11 C61 C62 119.4(7) . . ?
C66 C61 C62 118.6(7) . . ?
C63 C62 C61 120.6(8) . . ?
C63 C62 S12 119.2(7) . . ?
C61 C62 S12 119.8(6) . . ?
C62 C63 C64 119.2(8) . . ?
C62 C63 H63 120.4 . . ?
C64 C63 H63 120.4 . . ?
C65 C64 C63 120.5(8) . . ?
C65 C64 H64 119.7 . . ?
C63 C64 H64 119.7 . . ?
C64 C65 C66 121.0(9) . . ?
C64 C65 H65 119.5 . . ?
C66 C65 H65 119.5 . . ?
C61 C66 C65 120.1(8) . . ?
C61 C66 S11 118.7(6) . . ?
C65 C66 S11 120.8(7) . . ?
O12 C67 C68 121.4(7) . . ?
O12 C67 C72 121.5(7) . . ?
C68 C67 C72 117.0(7) . . ?
C67 C68 C69 122.4(7) . . ?
C67 C68 S9 117.7(5) . . ?
C69 C68 S9 119.8(7) . . ?
C70 C69 C68 119.3(8) . . ?
C70 C69 H69 120.4 . . ?
C68 C69 H69 120.4 . . ?
C69 C70 C71 119.8(8) . . ?
C69 C70 H70 120.1 . . ?
C71 C70 H70 120.1 . . ?
C72 C71 C70 120.8(8) . . ?
C72 C71 H71 119.6 . . ?
C70 C71 H71 119.6 . . ?
C71 C72 C67 120.7(8) . . ?
C71 C72 S12 121.2(7) . . ?
C67 C72 S12 118.1(6) . . ?
C75 C73 N2 110.7(5) . . ?
C75 C73 N1 125.4(5) . . ?
N2 C73 N1 123.9(5) . . ?
N3 C74 N2 116.7(5) . . ?
N3 C74 H74 121.7 . . ?
N2 C74 H74 121.7 . . ?
C73 C75 C76 118.2(6) . . ?
C73 C75 N3 108.8(5) . . ?
C76 C75 N3 132.8(5) . . ?
N4 C76 N5 115.0(6) . . ?
N4 C76 C75 119.2(6) . . ?
N5 C76 C75 125.8(6) . . ?
N4 C77 N1 129.5(6) . . ?
N4 C77 H77 115.2 . . ?
N1 C77 H77 115.2 . . ?
N7 C78 N6 128.5(6) . . ?
N7 C78 H78 115.7 . . ?
N6 C78 H78 115.7 . . ?
N10 C79 N7 116.9(6) . . ?
N10 C79 C80 126.4(6) . . ?
N7 C79 C80 116.7(6) . . ?
C82 C80 N8 108.3(5) . . ?
C82 C80 C79 120.0(6) . . ?
N8 C80 C79 131.7(6) . . ?
N9 C81 N8 116.0(6) . . ?
N9 C81 H81 122.0 . . ?
N8 C81 H81 122.0 . . ?
N9 C82 N6 126.2(6) . . ?
N9 C82 C80 110.1(5) . . ?
N6 C82 C80 123.7(6) . . ?
N12 C83 N11 126.5(5) . . ?
N12 C83 C85 108.8(5) . . ?
N11 C83 C85 124.6(6) . . ?
N13 C84 N12 116.2(5) . . ?
N13 C84 H84 121.9 . . ?
N12 C84 H84 121.9 . . ?
C83 C85 N13 108.7(5) . . ?
C83 C85 C86 118.3(6) . . ?
N13 C85 C86 132.9(6) . . ?
N15 C86 N14 117.3(6) . . ?
N15 C86 C85 125.2(6) . . ?
N14 C86 C85 117.5(6) . . ?
N11 C87 N14 128.6(6) . . ?
N11 C87 H87 115.7 . . ?
N14 C87 H87 115.7 . . ?
N17 C88 N16 130.2(7) . . ?
N17 C88 H88 114.9 . . ?
N16 C88 H88 114.9 . . ?
N20 C89 N17 118.5(6) . . ?
N20 C89 C90 122.7(7) . . ?
N17 C89 C90 118.8(6) . . ?
N18 C90 C92 109.4(6) . . ?
N18 C90 C89 133.7(6) . . ?
C92 C90 C89 116.9(6) . . ?
N18 C91 N19 115.9(6) . . ?
N18 C91 H91 122.0 . . ?
N19 C91 H91 122.0 . . ?
N19 C92 N16 126.4(6) . . ?
N19 C92 C90 108.4(6) . . ?
N16 C92 C90 125.2(6) . . ?
N21 C93 N22 116.8(6) . . ?
N21 C93 H93 121.6 . . ?
N22 C93 H93 121.6 . . ?
N22 C94 C97 107.1(6) . . ?
N22 C94 C95 133.9(6) . . ?
C97 C94 C95 119.0(6) . . ?
N25 C95 N23 118.5(6) . . ?
N25 C95 C94 124.0(7) . . ?
N23 C95 C94 117.5(6) . . ?
N23 C96 N24 128.8(7) . . ?
N23 C96 H96 115.6 . . ?
N24 C96 H96 115.6 . . ?
N21 C97 N24 127.3(6) . . ?
N21 C97 C94 109.8(6) . . ?
N24 C97 C94 122.9(6) . . ?
N26 C98 N27 126.7(6) . . ?
N26 C98 C101 110.5(6) . . ?
N27 C98 C101 122.8(7) . . ?
N28 C99 N27 128.1(7) . . ?
N28 C99 H99 116.0 . . ?
N27 C99 H99 116.0 . . ?
N30 C100 N28 117.5(7) . . ?
N30 C100 C101 123.1(7) . . ?
N28 C100 C101 119.4(7) . . ?
N29 C101 C98 106.5(6) . . ?
N29 C101 C100 134.5(7) . . ?
C98 C101 C100 119.0(7) . . ?
N26 C102 N29 116.5(6) . . ?
N26 C102 H102 121.7 . . ?
N29 C102 H102 121.7 . . ?
O14 C103 O13 125.8(6) . . ?
O14 C103 C104 114.7(7) . . ?
O13 C103 C104 119.4(7) . . ?
C103 C104 H10C 109.5 . . ?
C103 C104 H10D 109.5 . . ?
H10C C104 H10D 109.5 . . ?
C103 C104 H10E 109.5 . . ?
H10C C104 H10E 109.5 . . ?
H10D C104 H10E 109.5 . . ?
O15 C105 O16 126.3(6) . . ?
O15 C105 C106 117.4(7) . . ?
O16 C105 C106 116.3(8) . . ?
C105 C106 H10F 109.5 . . ?
C105 C106 H10G 109.5 . . ?
H10F C106 H10G 109.5 . . ?
C105 C106 H10H 109.5 . . ?
H10F C106 H10H 109.5 . . ?
H10G C106 H10H 109.5 . . ?
O18 C107 O17 126.8(7) . . ?
O18 C107 C108 117.7(8) . . ?
O17 C107 C108 115.5(8) . . ?
C107 C108 H10I 109.5 . . ?
C107 C108 H10J 109.5 . . ?
H10I C108 H10J 109.5 . . ?
C107 C108 H10K 109.5 . . ?
H10I C108 H10K 109.5 . . ?
H10J C108 H10K 109.5 . . ?
O19 C109 O20 126.4(6) . . ?
O19 C109 C110 117.8(8) . . ?
O20 C109 C110 115.6(7) . . ?
C109 C110 H11A 109.5 . . ?
C109 C110 H11B 109.5 . . ?
H11A C110 H11B 109.5 . . ?
C109 C110 H11C 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
O21 C111 O22 126.7(8) . . ?
O21 C111 C112 118.1(10) . . ?
O22 C111 C112 115.2(9) . . ?
C111 C112 H11D 109.5 . . ?
C111 C112 H11E 109.5 . . ?
H11D C112 H11E 109.5 . . ?
C111 C112 H11F 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
O25 C114 O26 123.8(9) . . ?
O25 C114 C115 117.7(9) . . ?
O26 C114 C115 118.5(9) . . ?
C114 C115 H11G 109.5 . . ?
C114 C115 H11H 109.5 . . ?
H11G C115 H11H 109.5 . . ?
C114 C115 H11I 109.5 . . ?
H11G C115 H11I 109.5 . . ?
H11H C115 H11I 109.5 . . ?
O27 C116 O28 126.7(10) . . ?
O27 C116 C117 116.4(10) . . ?
O28 C116 C117 116.9(10) . . ?
C116 C117 H11J 109.5 . . ?
C116 C117 H11K 109.5 . . ?
H11J C117 H11K 109.5 . . ?
C116 C117 H11L 109.5 . . ?
H11J C117 H11L 109.5 . . ?
H11K C117 H11L 109.5 . . ?

_refine_diff_density_max         1.824
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.108




