# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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. 
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data_D3-1I
_database_code_depnum_ccdc_archive 'CCDC 1879438'
_audit_update_record             
;
2018-11-16 deposited with the CCDC.
2018-12-17 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         'C36 H60 Cd3 Co3 I3 N6 O12 S6, 9(O)'
_chemical_formula_sum            'C36 H60 Cd3 Co3 I3 N6 O21 S6'
_chemical_formula_weight         1999.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           20
_space_group_name_H-M_alt        'C 2 2 21'
_space_group_name_Hall           'C 2c 2'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   11.2294(7)
_cell_length_b                   25.0427(15)
_cell_length_c                   22.9742(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6460.7(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    20482
_cell_measurement_theta_min      3.04
_cell_measurement_theta_max      27.64

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.056
_exptl_crystal_F_000             3864
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    3.418
_shelx_estimated_absorpt_T_min   0.726
_shelx_estimated_absorpt_T_max   0.935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6121
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rigaku FR-E SuperBright'
_diffrn_measurement_device_type  'Rigaku R-AXIS VII'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            25756
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.041
_diffrn_reflns_theta_max         27.486
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7417
_reflns_number_gt                7195
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.823
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.998

_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       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury 3.10'
_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)+(0.0204P)²+57.2928P] 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 3041 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.030(6)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         7417
_refine_ls_number_parameters     346
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0363
_refine_ls_wR_factor_ref         0.0817
_refine_ls_wR_factor_gt          0.0807
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_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
Cd1 Cd 0.5000 0.12460(3) 0.2500 0.02914(17) Uani 1 2 d S T P . .
Cd2 Cd 0.46798(5) 0.33183(2) 0.11977(2) 0.03138(13) Uani 1 1 d . . . . .
Co1 Co 0.45610(9) 0.19376(4) 0.12154(4) 0.0235(2) Uani 1 1 d . . . . .
Co2 Co 0.5000 0.39897(5) 0.2500 0.0267(3) Uani 1 2 d S T P . .
I1 I 0.5000 0.01796(3) 0.2500 0.03849(18) Uani 1 2 d S T P . .
I2 I 0.46038(7) 0.37935(4) 0.01530(3) 0.0653(2) Uani 1 1 d . . . . .
S1 S 0.61024(17) 0.18746(8) 0.18344(8) 0.0271(4) Uani 1 1 d . . . . .
S2 S 0.35742(16) 0.25619(8) 0.17115(7) 0.0266(4) Uani 1 1 d . . . . .
S3 S 0.61712(17) 0.33999(8) 0.20238(8) 0.0277(4) Uani 1 1 d . . . . .
O1 O 0.3668(5) 0.1394(2) 0.1607(2) 0.0287(11) Uani 1 1 d . . . . .
O2 O 0.1810(6) 0.1078(3) 0.1643(3) 0.0515(18) Uani 1 1 d . . . . .
O3 O 0.5457(5) 0.2455(2) 0.0784(2) 0.0299(11) Uani 1 1 d . . . . .
O4 O 0.7225(6) 0.2525(3) 0.0341(3) 0.0463(16) Uani 1 1 d . . . . .
O5 O 0.6133(5) 0.4010(2) 0.3121(2) 0.0334(12) Uani 1 1 d . . . . .
O6 O 0.8091(7) 0.4145(3) 0.3235(3) 0.057(2) Uani 1 1 d . . . . .
N1 N 0.5368(6) 0.1440(3) 0.0700(2) 0.0296(13) Uani 1 1 d . . . . .
H1 H 0.5360 0.1071 0.0867 0.036 Uiso 1 1 calc R U . . .
N2 N 0.3222(6) 0.1926(3) 0.0671(3) 0.0292(14) Uani 1 1 d . . . . .
H2 H 0.3172 0.2270 0.0452 0.035 Uiso 1 1 calc R U . . .
N3 N 0.6009(7) 0.4556(3) 0.2181(3) 0.0394(17) Uani 1 1 d . . . . .
H3 H 0.5882 0.4589 0.1752 0.047 Uiso 1 1 calc R U . . .
C1 C 0.7166(7) 0.1562(4) 0.1304(3) 0.0338(18) Uani 1 1 d . . . . .
C2 C 0.6594(7) 0.1662(4) 0.0698(3) 0.0333(17) Uani 1 1 d . . . . .
H2A H 0.7081 0.1492 0.0385 0.040 Uiso 1 1 calc R U . . .
C3 C 0.6460(8) 0.2258(4) 0.0586(3) 0.0347(19) Uani 1 1 d . . . . .
C4 C 0.7345(9) 0.0965(4) 0.1419(4) 0.047(2) Uani 1 1 d . . . . .
H4 H 0.6580 0.0779 0.1380 0.071 Uiso 1 1 calc R U . . .
H4A H 0.7912 0.0820 0.1136 0.071 Uiso 1 1 calc R U . . .
H4B H 0.7655 0.0914 0.1814 0.071 Uiso 1 1 calc R U . . .
C5 C 0.8340(8) 0.1858(5) 0.1361(4) 0.052(3) Uani 1 1 d . . . . .
H5 H 0.8212 0.2239 0.1287 0.078 Uiso 1 1 calc R U . . .
H5A H 0.8654 0.1810 0.1756 0.078 Uiso 1 1 calc R U . . .
H5B H 0.8911 0.1716 0.1078 0.078 Uiso 1 1 calc R U . . .
C6 C 0.2052(7) 0.2397(4) 0.1424(3) 0.0315(16) Uani 1 1 d . . . . .
C7 C 0.2197(7) 0.1870(3) 0.1077(3) 0.0290(16) Uani 1 1 d . . . . .
H7 H 0.1452 0.1788 0.0857 0.035 Uiso 1 1 calc R U . . .
C8 C 0.2529(7) 0.1403(3) 0.1472(4) 0.0340(18) Uani 1 1 d . . . . .
C9 C 0.1556(8) 0.2841(4) 0.1056(4) 0.043(2) Uani 1 1 d . . . . .
H9 H 0.2070 0.2897 0.0717 0.064 Uiso 1 1 calc R U . . .
H9A H 0.0753 0.2745 0.0925 0.064 Uiso 1 1 calc R U . . .
H9B H 0.1520 0.3170 0.1286 0.064 Uiso 1 1 calc R U . . .
C10 C 0.1260(8) 0.2304(4) 0.1957(4) 0.044(2) Uani 1 1 d . . . . .
H10 H 0.1594 0.2014 0.2193 0.066 Uiso 1 1 calc R U . . .
H10A H 0.1224 0.2631 0.2190 0.066 Uiso 1 1 calc R U . . .
H10B H 0.0457 0.2206 0.1829 0.066 Uiso 1 1 calc R U . . .
C11 C 0.4723(8) 0.1454(3) 0.0134(3) 0.0326(17) Uani 1 1 d . . . . .
H11 H 0.4914 0.1133 -0.0098 0.039 Uiso 1 1 calc R U . . .
H11A H 0.4960 0.1774 -0.0091 0.039 Uiso 1 1 calc R U . . .
C12 C 0.7429(7) 0.3872(4) 0.1892(4) 0.039(2) Uani 1 1 d . . . . .
C13 C 0.7204(9) 0.4341(4) 0.2303(4) 0.043(2) Uani 1 1 d . . . . .
H13 H 0.7821 0.4624 0.2243 0.052 Uiso 1 1 calc R U . . .
C14 C 0.7191(9) 0.4161(4) 0.2940(4) 0.040(2) Uani 1 1 d . . . . .
C15 C 0.5661(10) 0.5061(3) 0.2480(5) 0.052(3) Uani 1 1 d . . . . .
H15 H 0.6018 0.5077 0.2873 0.063 Uiso 1 1 calc R U . . .
H15A H 0.5938 0.5374 0.2254 0.063 Uiso 1 1 calc R U . . .
C16 C 0.7475(9) 0.4050(5) 0.1257(4) 0.052(3) Uani 1 1 d . . . . .
H16 H 0.6731 0.4231 0.1156 0.078 Uiso 1 1 calc R U . . .
H16A H 0.8146 0.4295 0.1202 0.078 Uiso 1 1 calc R U . . .
H16B H 0.7580 0.3737 0.1006 0.078 Uiso 1 1 calc R U . . .
C17 C 0.8595(9) 0.3593(5) 0.2033(5) 0.061(3) Uani 1 1 d . . . . .
H17 H 0.8586 0.3475 0.2439 0.091 Uiso 1 1 calc R U . . .
H17A H 0.8692 0.3282 0.1777 0.091 Uiso 1 1 calc R U . . .
H17B H 0.9258 0.3841 0.1973 0.091 Uiso 1 1 calc R U . . .
C18 C 0.3409(8) 0.1472(3) 0.0267(3) 0.0336(18) Uani 1 1 d . . . . .
H18 H 0.2946 0.1525 -0.0095 0.040 Uiso 1 1 calc R U . . .
H18A H 0.3150 0.1134 0.0450 0.040 Uiso 1 1 calc R U . . .
O7 O 0.4614(12) 0.0306(3) 0.0902(4) 0.097(4) Uani 1 1 d . . . . .
O8 O 0.0496(11) 0.0193(3) 0.1118(4) 0.097(4) Uani 1 1 d . . . . .
O9 O 0.1242(14) 0.4529(4) 0.0685(5) 0.137(6) Uani 1 1 d . . . . .
O10 O 0.197(4) 0.0000 0.5000 0.276(18) Uiso 1 2 d S . P . .
O11A O 0.306(2) 0.0000 0.0000 0.152(8) Uiso 1 2 d S . P A 1
O11B O 0.109(4) 0.0000 0.0000 0.280(18) Uiso 1 2 d S . P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 S1 2.5196(19) 4_655 ?
Cd1 S1 2.5196(19) . ?
Cd1 O1 2.567(5) . ?
Cd1 O1 2.567(5) 4_655 ?
Cd1 I1 2.6705(11) . ?
Cd2 O5 2.506(6) 4_655 ?
Cd2 O3 2.519(5) . ?
Cd2 S3 2.5395(19) . ?
Cd2 S2 2.554(2) . ?
Cd2 I2 2.6801(8) . ?
Co1 O1 1.915(5) . ?
Co1 O3 1.916(5) . ?
Co1 N1 1.944(6) . ?
Co1 N2 1.956(6) . ?
Co1 S2 2.230(2) . ?
Co1 S1 2.246(2) . ?
Co2 O5 1.912(5) . ?
Co2 O5 1.912(5) 4_655 ?
Co2 N3 1.957(7) . ?
Co2 N3 1.958(7) 4_655 ?
Co2 S3 2.260(2) 4_655 ?
Co2 S3 2.260(2) . ?
S1 C1 1.878(8) . ?
S2 C6 1.878(8) . ?
S3 C12 1.867(8) . ?
O1 C8 1.316(10) . ?
O2 C8 1.212(10) . ?
O3 C3 1.311(10) . ?
O4 C3 1.225(10) . ?
O5 C14 1.315(11) . ?
O5 Cd2 2.506(6) 4_655 ?
O6 C14 1.218(11) . ?
N1 C2 1.485(10) . ?
N1 C11 1.488(9) . ?
N1 H1 1.0000 . ?
N2 C18 1.482(10) . ?
N2 C7 1.489(10) . ?
N2 H2 1.0000 . ?
N3 C13 1.474(13) . ?
N3 C15 1.490(11) . ?
N3 H3 1.0000 . ?
C1 C5 1.518(13) . ?
C1 C4 1.530(13) . ?
C1 C2 1.554(11) . ?
C2 C3 1.522(13) . ?
C2 H2A 1.0000 . ?
C4 H4 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C5 H5 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C6 C9 1.504(12) . ?
C6 C10 1.531(11) . ?
C6 C7 1.551(12) . ?
C7 C8 1.526(11) . ?
C7 H7 1.0000 . ?
C9 H9 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C10 H10 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C11 C18 1.507(12) . ?
C11 H11 0.9900 . ?
C11 H11A 0.9900 . ?
C12 C17 1.519(14) . ?
C12 C16 1.525(12) . ?
C12 C13 1.528(13) . ?
C13 C14 1.532(12) . ?
C13 H13 1.0000 . ?
C15 C15 1.49(2) 4_655 ?
C15 H15 0.9900 . ?
C15 H15A 0.9900 . ?
C16 H16 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C17 H17 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C18 H18 0.9900 . ?
C18 H18A 0.9900 . ?

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
S1 Cd1 S1 102.68(9) 4_655 . ?
S1 Cd1 O1 96.25(13) 4_655 . ?
S1 Cd1 O1 73.19(12) . . ?
S1 Cd1 O1 73.19(12) 4_655 4_655 ?
S1 Cd1 O1 96.24(13) . 4_655 ?
O1 Cd1 O1 163.4(2) . 4_655 ?
S1 Cd1 I1 128.66(5) 4_655 . ?
S1 Cd1 I1 128.66(5) . . ?
O1 Cd1 I1 98.30(12) . . ?
O1 Cd1 I1 98.31(12) 4_655 . ?
O5 Cd2 O3 162.81(16) 4_655 . ?
O5 Cd2 S3 73.61(14) 4_655 . ?
O3 Cd2 S3 97.04(13) . . ?
O5 Cd2 S2 92.69(14) 4_655 . ?
O3 Cd2 S2 72.91(12) . . ?
S3 Cd2 S2 91.99(6) . . ?
O5 Cd2 I2 103.93(13) 4_655 . ?
O3 Cd2 I2 93.11(11) . . ?
S3 Cd2 I2 130.89(5) . . ?
S2 Cd2 I2 136.69(5) . . ?
O1 Co1 O3 176.6(2) . . ?
O1 Co1 N1 94.2(3) . . ?
O3 Co1 N1 82.7(2) . . ?
O1 Co1 N2 83.5(3) . . ?
O3 Co1 N2 94.8(2) . . ?
N1 Co1 N2 87.6(3) . . ?
O1 Co1 S2 89.90(18) . . ?
O3 Co1 S2 92.97(17) . . ?
N1 Co1 S2 173.18(19) . . ?
N2 Co1 S2 87.5(2) . . ?
O1 Co1 S1 93.24(17) . . ?
O3 Co1 S1 88.30(17) . . ?
N1 Co1 S1 89.0(2) . . ?
N2 Co1 S1 175.1(2) . . ?
S2 Co1 S1 96.23(7) . . ?
O5 Co2 O5 177.0(4) . 4_655 ?
O5 Co2 N3 82.8(3) . . ?
O5 Co2 N3 95.0(3) 4_655 . ?
O5 Co2 N3 95.0(3) . 4_655 ?
O5 Co2 N3 82.8(3) 4_655 4_655 ?
N3 Co2 N3 87.1(5) . 4_655 ?
O5 Co2 S3 92.48(18) . 4_655 ?
O5 Co2 S3 89.51(18) 4_655 4_655 ?
N3 Co2 S3 172.5(2) . 4_655 ?
N3 Co2 S3 87.5(2) 4_655 4_655 ?
O5 Co2 S3 89.51(18) . . ?
O5 Co2 S3 92.48(18) 4_655 . ?
N3 Co2 S3 87.5(2) . . ?
N3 Co2 S3 172.5(2) 4_655 . ?
S3 Co2 S3 98.38(11) 4_655 . ?
C1 S1 Co1 96.2(3) . . ?
C1 S1 Cd1 116.5(3) . . ?
Co1 S1 Cd1 92.84(7) . . ?
C6 S2 Co1 96.8(3) . . ?
C6 S2 Cd2 116.3(3) . . ?
Co1 S2 Cd2 92.42(7) . . ?
C12 S3 Co2 96.0(3) . . ?
C12 S3 Cd2 115.4(3) . . ?
Co2 S3 Cd2 91.75(7) . . ?
C8 O1 Co1 112.8(5) . . ?
C8 O1 Cd1 139.1(5) . . ?
Co1 O1 Cd1 100.0(2) . . ?
C3 O3 Co1 112.1(5) . . ?
C3 O3 Cd2 138.7(5) . . ?
Co1 O3 Cd2 101.7(2) . . ?
C14 O5 Co2 111.9(5) . . ?
C14 O5 Cd2 136.5(5) . 4_655 ?
Co2 O5 Cd2 101.9(2) . 4_655 ?
C2 N1 C11 116.1(6) . . ?
C2 N1 Co1 101.1(5) . . ?
C11 N1 Co1 106.8(5) . . ?
C2 N1 H1 110.8 . . ?
C11 N1 H1 110.8 . . ?
Co1 N1 H1 110.8 . . ?
C18 N2 C7 115.5(6) . . ?
C18 N2 Co1 107.7(5) . . ?
C7 N2 Co1 101.2(4) . . ?
C18 N2 H2 110.7 . . ?
C7 N2 H2 110.7 . . ?
Co1 N2 H2 110.7 . . ?
C13 N3 C15 117.6(7) . . ?
C13 N3 Co2 101.0(5) . . ?
C15 N3 Co2 106.9(6) . . ?
C13 N3 H3 110.3 . . ?
C15 N3 H3 110.3 . . ?
Co2 N3 H3 110.3 . . ?
C5 C1 C4 110.4(8) . . ?
C5 C1 C2 111.0(7) . . ?
C4 C1 C2 111.5(7) . . ?
C5 C1 S1 107.0(6) . . ?
C4 C1 S1 112.3(6) . . ?
C2 C1 S1 104.5(6) . . ?
N1 C2 C3 106.1(7) . . ?
N1 C2 C1 108.7(6) . . ?
C3 C2 C1 110.6(7) . . ?
N1 C2 H2A 110.5 . . ?
C3 C2 H2A 110.5 . . ?
C1 C2 H2A 110.5 . . ?
O4 C3 O3 123.8(8) . . ?
O4 C3 C2 122.9(8) . . ?
O3 C3 C2 113.2(7) . . ?
C1 C4 H4 109.5 . . ?
C1 C4 H4A 109.5 . . ?
H4 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C5 H5 109.5 . . ?
C1 C5 H5A 109.5 . . ?
H5 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
H5 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C9 C6 C10 110.4(7) . . ?
C9 C6 C7 112.3(6) . . ?
C10 C6 C7 110.0(7) . . ?
C9 C6 S2 111.9(6) . . ?
C10 C6 S2 106.3(5) . . ?
C7 C6 S2 105.8(5) . . ?
N2 C7 C8 104.8(7) . . ?
N2 C7 C6 108.9(6) . . ?
C8 C7 C6 111.9(6) . . ?
N2 C7 H7 110.4 . . ?
C8 C7 H7 110.4 . . ?
C6 C7 H7 110.4 . . ?
O2 C8 O1 124.0(8) . . ?
O2 C8 C7 123.0(8) . . ?
O1 C8 C7 113.0(6) . . ?
C6 C9 H9 109.5 . . ?
C6 C9 H9A 109.5 . . ?
H9 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C10 H10 109.5 . . ?
C6 C10 H10A 109.5 . . ?
H10 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
H10 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N1 C11 C18 107.5(6) . . ?
N1 C11 H11 110.2 . . ?
C18 C11 H11 110.2 . . ?
N1 C11 H11A 110.2 . . ?
C18 C11 H11A 110.2 . . ?
H11 C11 H11A 108.5 . . ?
C17 C12 C16 108.0(8) . . ?
C17 C12 C13 111.4(8) . . ?
C16 C12 C13 111.8(8) . . ?
C17 C12 S3 109.0(7) . . ?
C16 C12 S3 111.5(6) . . ?
C13 C12 S3 105.1(6) . . ?
N3 C13 C12 108.4(7) . . ?
N3 C13 C14 106.3(8) . . ?
C12 C13 C14 111.5(8) . . ?
N3 C13 H13 110.2 . . ?
C12 C13 H13 110.2 . . ?
C14 C13 H13 110.2 . . ?
O6 C14 O5 124.4(8) . . ?
O6 C14 C13 122.3(9) . . ?
O5 C14 C13 113.3(7) . . ?
C15 C15 N3 106.9(7) 4_655 . ?
C15 C15 H15 110.3 4_655 . ?
N3 C15 H15 110.3 . . ?
C15 C15 H15A 110.3 4_655 . ?
N3 C15 H15A 110.3 . . ?
H15 C15 H15A 108.6 . . ?
C12 C16 H16 109.5 . . ?
C12 C16 H16A 109.5 . . ?
H16 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
H16 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C12 C17 H17 109.5 . . ?
C12 C17 H17A 109.5 . . ?
H17 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N2 C18 C11 106.7(6) . . ?
N2 C18 H18 110.4 . . ?
C11 C18 H18 110.4 . . ?
N2 C18 H18A 110.4 . . ?
C11 C18 H18A 110.4 . . ?
H18 C18 H18A 108.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 S1 C1 C5 133.8(6) . . . . ?
Cd1 S1 C1 C5 -129.9(6) . . . . ?
Co1 S1 C1 C4 -104.9(6) . . . . ?
Cd1 S1 C1 C4 -8.6(7) . . . . ?
Co1 S1 C1 C2 16.0(6) . . . . ?
Cd1 S1 C1 C2 112.4(5) . . . . ?
C11 N1 C2 C3 66.6(8) . . . . ?
Co1 N1 C2 C3 -48.5(6) . . . . ?
C11 N1 C2 C1 -174.4(7) . . . . ?
Co1 N1 C2 C1 70.4(7) . . . . ?
C5 C1 C2 N1 -170.8(7) . . . . ?
C4 C1 C2 N1 65.7(9) . . . . ?
S1 C1 C2 N1 -55.8(8) . . . . ?
C5 C1 C2 C3 -54.7(9) . . . . ?
C4 C1 C2 C3 -178.2(7) . . . . ?
S1 C1 C2 C3 60.2(7) . . . . ?
Co1 O3 C3 O4 -173.5(7) . . . . ?
Cd2 O3 C3 O4 -30.8(12) . . . . ?
Co1 O3 C3 C2 5.6(8) . . . . ?
Cd2 O3 C3 C2 148.3(5) . . . . ?
N1 C2 C3 O4 -151.0(8) . . . . ?
C1 C2 C3 O4 91.3(9) . . . . ?
N1 C2 C3 O3 29.9(8) . . . . ?
C1 C2 C3 O3 -87.8(8) . . . . ?
Co1 S2 C6 C9 -113.7(6) . . . . ?
Cd2 S2 C6 C9 -17.6(7) . . . . ?
Co1 S2 C6 C10 125.7(6) . . . . ?
Cd2 S2 C6 C10 -138.2(6) . . . . ?
Co1 S2 C6 C7 8.8(5) . . . . ?
Cd2 S2 C6 C7 105.0(5) . . . . ?
C18 N2 C7 C8 65.7(8) . . . . ?
Co1 N2 C7 C8 -50.3(6) . . . . ?
C18 N2 C7 C6 -174.5(6) . . . . ?
Co1 N2 C7 C6 69.6(6) . . . . ?
C9 C6 C7 N2 72.9(8) . . . . ?
C10 C6 C7 N2 -163.9(6) . . . . ?
S2 C6 C7 N2 -49.5(7) . . . . ?
C9 C6 C7 C8 -171.8(7) . . . . ?
C10 C6 C7 C8 -48.5(8) . . . . ?
S2 C6 C7 C8 65.9(7) . . . . ?
Co1 O1 C8 O2 175.8(8) . . . . ?
Cd1 O1 C8 O2 -43.8(14) . . . . ?
Co1 O1 C8 C7 -4.5(9) . . . . ?
Cd1 O1 C8 C7 136.0(6) . . . . ?
N2 C7 C8 O2 -142.4(9) . . . . ?
C6 C7 C8 O2 99.8(10) . . . . ?
N2 C7 C8 O1 37.9(9) . . . . ?
C6 C7 C8 O1 -80.0(9) . . . . ?
C2 N1 C11 C18 -153.2(7) . . . . ?
Co1 N1 C11 C18 -41.4(7) . . . . ?
Co2 S3 C12 C17 135.0(6) . . . . ?
Cd2 S3 C12 C17 -130.2(6) . . . . ?
Co2 S3 C12 C16 -105.9(7) . . . . ?
Cd2 S3 C12 C16 -11.0(9) . . . . ?
Co2 S3 C12 C13 15.5(6) . . . . ?
Cd2 S3 C12 C13 110.3(5) . . . . ?
C15 N3 C13 C12 -172.3(7) . . . . ?
Co2 N3 C13 C12 71.8(7) . . . . ?
C15 N3 C13 C14 67.7(9) . . . . ?
Co2 N3 C13 C14 -48.1(7) . . . . ?
C17 C12 C13 N3 -174.2(8) . . . . ?
C16 C12 C13 N3 64.9(9) . . . . ?
S3 C12 C13 N3 -56.2(8) . . . . ?
C17 C12 C13 C14 -57.6(10) . . . . ?
C16 C12 C13 C14 -178.5(7) . . . . ?
S3 C12 C13 C14 60.4(9) . . . . ?
Co2 O5 C14 O6 -170.9(8) . . . . ?
Cd2 O5 C14 O6 -32.6(14) 4_655 . . . ?
Co2 O5 C14 C13 6.5(9) . . . . ?
Cd2 O5 C14 C13 144.8(6) 4_655 . . . ?
N3 C13 C14 O6 -153.2(9) . . . . ?
C12 C13 C14 O6 88.9(11) . . . . ?
N3 C13 C14 O5 29.4(10) . . . . ?
C12 C13 C14 O5 -88.5(10) . . . . ?
C13 N3 C15 C15 -154.1(9) . . . 4_655 ?
Co2 N3 C15 C15 -41.5(11) . . . 4_655 ?
C7 N2 C18 C11 -151.2(6) . . . . ?
Co1 N2 C18 C11 -38.9(7) . . . . ?
N1 C11 C18 N2 53.3(8) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O7 1.00 2.09 2.998(10) 149.7 .
N2 H2 O4 1.00 2.17 2.925(8) 130.9 7_455
N3 H3 O8 1.00 2.14 2.974(11) 139.2 5
C5 H5 O4 0.98 2.54 3.138(13) 119.2 .
C11 H11 O9 0.99 2.60 3.537(13) 157.0 7
C13 H13 I1 1.00 2.88 3.805(9) 154.7 5
C15 H15A O2 0.99 2.46 3.442(11) 173.1 5
C17 H17 O6 0.98 2.54 3.142(14) 119.2 .
C18 H18 O4 0.99 2.58 3.168(10) 118.3 7_455

_refine_diff_density_max         2.530
_refine_diff_density_min         -2.486
_refine_diff_density_rms         0.122

####################################################################### 
# 
# 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_L3-1I
_database_code_depnum_ccdc_archive 'CCDC 1879439'
_audit_update_record             
;
2018-11-16 deposited with the CCDC.
2018-12-17 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         'C36 H60 Cd3 Co3 I3 N6 O12 S6, 9(O)'
_chemical_formula_sum            'C36 H60 Cd3 Co3 I3 N6 O21 S6'
_chemical_formula_weight         1999.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cd Cd -0.8075 1.2024 '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'
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'
O O 0.0106 0.0060 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           20
_space_group_name_H-M_alt        'C 2 2 21'
_space_group_name_Hall           'C 2c 2'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   11.2149(7)
_cell_length_b                   25.0212(15)
_cell_length_c                   22.9649(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6444.2(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    21850
_cell_measurement_theta_min      3.04
_cell_measurement_theta_max      27.66

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.061
_exptl_crystal_F_000             3864
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    3.427
_shelx_estimated_absorpt_T_min   0.726
_shelx_estimated_absorpt_T_max   0.904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7481
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rigaku FR-E SuperBright'
_diffrn_measurement_device_type  'Rigaku R-AXIS VII'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            25665
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.044
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7380
_reflns_number_gt                7241
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.820
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    0.997

_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       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury 3.10'
_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)+(0.0298P)²+33.1997P] 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 3128 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.011(5)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         7380
_refine_ls_number_parameters     346
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0310
_refine_ls_wR_factor_ref         0.0749
_refine_ls_wR_factor_gt          0.0744
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_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
Cd1 Cd 0.5000 0.87522(2) 0.7500 0.02792(14) Uani 1 2 d S T P . .
Cd2 Cd 0.53248(4) 0.66782(2) 0.88042(2) 0.03016(11) Uani 1 1 d . . . . .
Co1 Co 0.54458(7) 0.80614(3) 0.87853(3) 0.02217(16) Uani 1 1 d . . . . .
Co2 Co 0.5000 0.60100(4) 0.7500 0.0254(2) Uani 1 2 d S T P . .
I1 I 0.5000 0.98198(2) 0.7500 0.03791(15) Uani 1 2 d S T P . .
I2 I 0.54011(6) 0.61891(3) 0.98425(2) 0.0673(2) Uani 1 1 d . . . . .
S1 S 0.39002(14) 0.81245(6) 0.81683(6) 0.0260(3) Uani 1 1 d . . . . .
S2 S 0.64310(13) 0.74355(6) 0.82894(6) 0.0254(3) Uani 1 1 d . . . . .
S3 S 0.38312(14) 0.66002(6) 0.79774(6) 0.0266(3) Uani 1 1 d . . . . .
O1 O 0.4552(4) 0.75456(17) 0.92170(17) 0.0290(9) Uani 1 1 d . . . . .
O2 O 0.2779(5) 0.7477(2) 0.9663(2) 0.0469(14) Uani 1 1 d . . . . .
O3 O 0.6340(4) 0.86041(18) 0.83946(18) 0.0274(9) Uani 1 1 d . . . . .
O4 O 0.8197(5) 0.8922(3) 0.8357(3) 0.0514(15) Uani 1 1 d . . . . .
O5 O 0.3864(4) 0.59908(18) 0.68817(19) 0.0321(10) Uani 1 1 d . . . . .
O6 O 0.1900(6) 0.5855(3) 0.6765(3) 0.0583(17) Uani 1 1 d . . . . .
N1 N 0.4641(5) 0.8562(2) 0.9302(2) 0.0290(11) Uani 1 1 d . . . . .
H1 H 0.4648 0.8931 0.9135 0.035 Uiso 1 1 calc R U . . .
N2 N 0.6787(5) 0.8074(2) 0.9329(2) 0.0287(11) Uani 1 1 d . . . . .
H2 H 0.6837 0.7729 0.9548 0.034 Uiso 1 1 calc R U . . .
N3 N 0.3994(6) 0.5446(2) 0.7819(2) 0.0371(14) Uani 1 1 d . . . . .
H3 H 0.4123 0.5412 0.8249 0.045 Uiso 1 1 calc R U . . .
C1 C 0.2846(6) 0.8440(3) 0.8700(3) 0.0337(15) Uani 1 1 d . . . . .
C2 C 0.3412(6) 0.8338(3) 0.9304(3) 0.0330(14) Uani 1 1 d . . . . .
H2A H 0.2922 0.8508 0.9618 0.040 Uiso 1 1 calc R U . . .
C3 C 0.3551(7) 0.7742(3) 0.9415(3) 0.0345(15) Uani 1 1 d . . . . .
C4 C 0.1660(7) 0.8148(4) 0.8640(4) 0.054(2) Uani 1 1 d . . . . .
H4 H 0.1778 0.7766 0.8716 0.080 Uiso 1 1 calc R U . . .
H4A H 0.1089 0.8294 0.8922 0.080 Uiso 1 1 calc R U . . .
H4B H 0.1350 0.8197 0.8245 0.080 Uiso 1 1 calc R U . . .
C5 C 0.2670(8) 0.9037(4) 0.8582(4) 0.047(2) Uani 1 1 d . . . . .
H5 H 0.3435 0.9223 0.8621 0.071 Uiso 1 1 calc R U . . .
H5A H 0.2361 0.9087 0.8187 0.071 Uiso 1 1 calc R U . . .
H5B H 0.2100 0.9184 0.8863 0.071 Uiso 1 1 calc R U . . .
C6 C 0.7956(5) 0.7606(3) 0.8572(3) 0.0307(13) Uani 1 1 d . . . . .
C7 C 0.7808(6) 0.8128(3) 0.8923(3) 0.0298(13) Uani 1 1 d . . . . .
H7 H 0.8554 0.8208 0.9144 0.036 Uiso 1 1 calc R U . . .
C8 C 0.7478(6) 0.8600(3) 0.8528(3) 0.0330(15) Uani 1 1 d . . . . .
C9 C 0.8457(7) 0.7157(3) 0.8942(3) 0.0407(16) Uani 1 1 d . . . . .
H9 H 0.7943 0.7101 0.9281 0.061 Uiso 1 1 calc R U . . .
H9A H 0.8491 0.6828 0.8711 0.061 Uiso 1 1 calc R U . . .
H9B H 0.9262 0.7252 0.9072 0.061 Uiso 1 1 calc R U . . .
C10 C 0.8746(7) 0.7697(4) 0.8044(3) 0.0455(19) Uani 1 1 d . . . . .
H10 H 0.8416 0.7987 0.7807 0.068 Uiso 1 1 calc R U . . .
H10A H 0.9552 0.7792 0.8172 0.068 Uiso 1 1 calc R U . . .
H10B H 0.8780 0.7369 0.7811 0.068 Uiso 1 1 calc R U . . .
C11 C 0.5289(6) 0.8547(3) 0.9867(3) 0.0313(13) Uani 1 1 d . . . . .
H11 H 0.5051 0.8227 1.0092 0.038 Uiso 1 1 calc R U . . .
H11A H 0.5098 0.8869 1.0100 0.038 Uiso 1 1 calc R U . . .
C12 C 0.6601(7) 0.8529(3) 0.9735(3) 0.0333(14) Uani 1 1 d . . . . .
H12 H 0.6861 0.8868 0.9552 0.040 Uiso 1 1 calc R U . . .
H12A H 0.7064 0.8475 1.0097 0.040 Uiso 1 1 calc R U . . .
C13 C 0.2570(6) 0.6128(3) 0.8109(3) 0.0409(18) Uani 1 1 d . . . . .
C14 C 0.2793(8) 0.5658(3) 0.7700(3) 0.0424(18) Uani 1 1 d . . . . .
H14 H 0.2178 0.5374 0.7761 0.051 Uiso 1 1 calc R U . . .
C15 C 0.2806(7) 0.5837(3) 0.7061(3) 0.0396(17) Uani 1 1 d . . . . .
C16 C 0.4340(9) 0.4939(2) 0.7518(4) 0.053(2) Uani 1 1 d . . . . .
H16 H 0.4057 0.4625 0.7742 0.064 Uiso 1 1 calc R U . . .
H16A H 0.3986 0.4925 0.7123 0.064 Uiso 1 1 calc R U . . .
C17 C 0.1408(8) 0.6411(4) 0.7967(4) 0.059(2) Uani 1 1 d . . . . .
H17 H 0.1419 0.6527 0.7559 0.089 Uiso 1 1 calc R U . . .
H17A H 0.0739 0.6165 0.8028 0.089 Uiso 1 1 calc R U . . .
H17B H 0.1315 0.6723 0.8221 0.089 Uiso 1 1 calc R U . . .
C18 C 0.2520(8) 0.5953(4) 0.8745(3) 0.052(2) Uani 1 1 d . . . . .
H18 H 0.3262 0.5769 0.8848 0.078 Uiso 1 1 calc R U . . .
H18A H 0.2420 0.6267 0.8995 0.078 Uiso 1 1 calc R U . . .
H18B H 0.1845 0.5710 0.8801 0.078 Uiso 1 1 calc R U . . .
O7 O 0.8783(13) 0.5476(4) 0.9315(5) 0.145(6) Uani 1 1 d . . . . .
O8 O 1.0405(11) 0.4692(3) 0.9101(3) 0.099(3) Uani 1 1 d . . . . .
O9 O 0.9502(10) 0.9807(3) 0.8887(4) 0.103(3) Uani 1 1 d . . . . .
O10 O 0.699(4) 0.5000 1.0000 0.31(2) Uiso 1 2 d S . P . .
O11A O 0.1984(19) 0.5000 1.0000 0.150(7) Uiso 1 2 d S . P A 1
O11B O 0.383(5) 0.5000 1.0000 0.40(3) Uiso 1 2 d S . P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 S1 2.5186(16) 4_656 ?
Cd1 S1 2.5186(16) . ?
Cd1 O3 2.572(4) . ?
Cd1 O3 2.572(4) 4_656 ?
Cd1 I1 2.6713(9) . ?
Cd2 O5 2.503(5) 4_656 ?
Cd2 O1 2.522(4) . ?
Cd2 S3 2.5396(16) . ?
Cd2 S2 2.5548(16) . ?
Cd2 I2 2.6815(7) . ?
Co1 O1 1.911(4) . ?
Co1 O3 1.911(4) . ?
Co1 N1 1.948(5) . ?
Co1 N2 1.955(5) . ?
Co1 S2 2.2293(17) . ?
Co1 S1 2.2443(17) . ?
Co2 O5 1.908(5) 4_656 ?
Co2 O5 1.908(5) . ?
Co2 N3 1.951(6) 4_656 ?
Co2 N3 1.951(6) . ?
Co2 S3 2.2586(17) . ?
Co2 S3 2.2586(17) 4_656 ?
S1 C1 1.874(7) . ?
S2 C6 1.878(6) . ?
S3 C13 1.868(7) . ?
O1 C3 1.308(9) . ?
O2 C3 1.231(8) . ?
O3 C8 1.313(8) . ?
O4 C8 1.207(8) . ?
O5 C15 1.314(9) . ?
O5 Cd2 2.503(5) 4_656 ?
O6 C15 1.224(9) . ?
N1 C11 1.487(8) . ?
N1 C2 1.488(9) . ?
N1 H1 1.0000 . ?
N2 C7 1.482(8) . ?
N2 C12 1.488(8) . ?
N2 H2 1.0000 . ?
N3 C14 1.473(11) . ?
N3 C16 1.496(9) . ?
N3 H3 1.0000 . ?
C1 C4 1.523(11) . ?
C1 C5 1.532(11) . ?
C1 C2 1.547(9) . ?
C2 C3 1.523(11) . ?
C2 H2A 1.0000 . ?
C4 H4 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C5 H5 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C6 C9 1.516(10) . ?
C6 C10 1.520(9) . ?
C6 C7 1.543(10) . ?
C7 C8 1.534(9) . ?
C7 H7 1.0000 . ?
C9 H9 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C10 H10 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C11 C12 1.502(10) . ?
C11 H11 0.9900 . ?
C11 H11A 0.9900 . ?
C12 H12 0.9900 . ?
C12 H12A 0.9900 . ?
C13 C17 1.519(12) . ?
C13 C18 1.525(11) . ?
C13 C14 1.527(11) . ?
C14 C15 1.533(10) . ?
C14 H14 1.0000 . ?
C16 C16 1.48(2) 4_656 ?
C16 H16 0.9900 . ?
C16 H16A 0.9900 . ?
C17 H17 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C18 H18 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?

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
S1 Cd1 S1 102.85(8) 4_656 . ?
S1 Cd1 O3 96.36(11) 4_656 . ?
S1 Cd1 O3 73.11(10) . . ?
S1 Cd1 O3 73.11(10) 4_656 4_656 ?
S1 Cd1 O3 96.36(11) . 4_656 ?
O3 Cd1 O3 163.4(2) . 4_656 ?
S1 Cd1 I1 128.58(4) 4_656 . ?
S1 Cd1 I1 128.58(4) . . ?
O3 Cd1 I1 98.28(10) . . ?
O3 Cd1 I1 98.29(10) 4_656 . ?
O5 Cd2 O1 162.29(14) 4_656 . ?
O5 Cd2 S3 73.53(11) 4_656 . ?
O1 Cd2 S3 96.92(11) . . ?
O5 Cd2 S2 92.40(12) 4_656 . ?
O1 Cd2 S2 72.69(10) . . ?
S3 Cd2 S2 91.79(5) . . ?
O5 Cd2 I2 103.56(10) 4_656 . ?
O1 Cd2 I2 93.98(9) . . ?
S3 Cd2 I2 130.60(4) . . ?
S2 Cd2 I2 137.26(4) . . ?
O1 Co1 O3 176.52(19) . . ?
O1 Co1 N1 82.8(2) . . ?
O3 Co1 N1 94.1(2) . . ?
O1 Co1 N2 94.7(2) . . ?
O3 Co1 N2 83.4(2) . . ?
N1 Co1 N2 87.5(2) . . ?
O1 Co1 S2 92.90(14) . . ?
O3 Co1 S2 89.97(15) . . ?
N1 Co1 S2 173.15(16) . . ?
N2 Co1 S2 87.48(18) . . ?
O1 Co1 S1 88.28(14) . . ?
O3 Co1 S1 93.37(14) . . ?
N1 Co1 S1 88.95(17) . . ?
N2 Co1 S1 175.05(18) . . ?
S2 Co1 S1 96.30(6) . . ?
O5 Co2 O5 177.1(3) 4_656 . ?
O5 Co2 N3 82.8(2) 4_656 4_656 ?
O5 Co2 N3 95.1(2) . 4_656 ?
O5 Co2 N3 95.1(2) 4_656 . ?
O5 Co2 N3 82.8(2) . . ?
N3 Co2 N3 87.3(4) 4_656 . ?
O5 Co2 S3 92.45(14) 4_656 . ?
O5 Co2 S3 89.43(15) . . ?
N3 Co2 S3 172.56(18) 4_656 . ?
N3 Co2 S3 87.4(2) . . ?
O5 Co2 S3 89.44(15) 4_656 4_656 ?
O5 Co2 S3 92.44(15) . 4_656 ?
N3 Co2 S3 87.4(2) 4_656 4_656 ?
N3 Co2 S3 172.55(18) . 4_656 ?
S3 Co2 S3 98.33(9) . 4_656 ?
C1 S1 Co1 96.1(2) . . ?
C1 S1 Cd1 116.3(2) . . ?
Co1 S1 Cd1 92.89(6) . . ?
C6 S2 Co1 96.6(2) . . ?
C6 S2 Cd2 116.8(2) . . ?
Co1 S2 Cd2 92.52(6) . . ?
C13 S3 Co2 96.0(3) . . ?
C13 S3 Cd2 115.3(2) . . ?
Co2 S3 Cd2 91.74(6) . . ?
C3 O1 Co1 112.2(4) . . ?
C3 O1 Cd2 138.5(4) . . ?
Co1 O1 Cd2 101.88(18) . . ?
C8 O3 Co1 113.2(4) . . ?
C8 O3 Cd1 139.1(4) . . ?
Co1 O3 Cd1 99.84(17) . . ?
C15 O5 Co2 112.1(4) . . ?
C15 O5 Cd2 136.6(5) . 4_656 ?
Co2 O5 Cd2 102.03(19) . 4_656 ?
C11 N1 C2 116.1(5) . . ?
C11 N1 Co1 106.8(4) . . ?
C2 N1 Co1 100.9(4) . . ?
C11 N1 H1 110.8 . . ?
C2 N1 H1 110.8 . . ?
Co1 N1 H1 110.8 . . ?
C7 N2 C12 115.6(5) . . ?
C7 N2 Co1 101.2(4) . . ?
C12 N2 Co1 107.7(4) . . ?
C7 N2 H2 110.6 . . ?
C12 N2 H2 110.6 . . ?
Co1 N2 H2 110.6 . . ?
C14 N3 C16 117.2(6) . . ?
C14 N3 Co2 101.4(4) . . ?
C16 N3 Co2 106.8(5) . . ?
C14 N3 H3 110.3 . . ?
C16 N3 H3 110.3 . . ?
Co2 N3 H3 110.3 . . ?
C4 C1 C5 109.8(7) . . ?
C4 C1 C2 111.1(6) . . ?
C5 C1 C2 111.8(6) . . ?
C4 C1 S1 106.9(5) . . ?
C5 C1 S1 112.2(5) . . ?
C2 C1 S1 104.8(5) . . ?
N1 C2 C3 106.0(6) . . ?
N1 C2 C1 108.4(5) . . ?
C3 C2 C1 110.7(6) . . ?
N1 C2 H2A 110.5 . . ?
C3 C2 H2A 110.5 . . ?
C1 C2 H2A 110.5 . . ?
O2 C3 O1 124.3(7) . . ?
O2 C3 C2 122.3(7) . . ?
O1 C3 C2 113.4(5) . . ?
C1 C4 H4 109.5 . . ?
C1 C4 H4A 109.5 . . ?
H4 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C5 H5 109.5 . . ?
C1 C5 H5A 109.5 . . ?
H5 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
H5 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C9 C6 C10 110.0(6) . . ?
C9 C6 C7 112.0(5) . . ?
C10 C6 C7 110.7(6) . . ?
C9 C6 S2 111.3(5) . . ?
C10 C6 S2 106.8(4) . . ?
C7 C6 S2 105.9(4) . . ?
N2 C7 C8 104.8(6) . . ?
N2 C7 C6 109.5(5) . . ?
C8 C7 C6 111.6(5) . . ?
N2 C7 H7 110.3 . . ?
C8 C7 H7 110.3 . . ?
C6 C7 H7 110.3 . . ?
O4 C8 O3 124.6(7) . . ?
O4 C8 C7 123.1(6) . . ?
O3 C8 C7 112.3(5) . . ?
C6 C9 H9 109.5 . . ?
C6 C9 H9A 109.5 . . ?
H9 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C10 H10 109.5 . . ?
C6 C10 H10A 109.5 . . ?
H10 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
H10 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N1 C11 C12 107.7(5) . . ?
N1 C11 H11 110.2 . . ?
C12 C11 H11 110.2 . . ?
N1 C11 H11A 110.2 . . ?
C12 C11 H11A 110.2 . . ?
H11 C11 H11A 108.5 . . ?
N2 C12 C11 106.6(5) . . ?
N2 C12 H12 110.4 . . ?
C11 C12 H12 110.4 . . ?
N2 C12 H12A 110.4 . . ?
C11 C12 H12A 110.4 . . ?
H12 C12 H12A 108.6 . . ?
C17 C13 C18 108.0(7) . . ?
C17 C13 C14 111.5(7) . . ?
C18 C13 C14 112.0(7) . . ?
C17 C13 S3 108.7(6) . . ?
C18 C13 S3 111.4(5) . . ?
C14 C13 S3 105.3(5) . . ?
N3 C14 C13 108.2(6) . . ?
N3 C14 C15 106.0(6) . . ?
C13 C14 C15 111.5(7) . . ?
N3 C14 H14 110.4 . . ?
C13 C14 H14 110.4 . . ?
C15 C14 H14 110.4 . . ?
O6 C15 O5 124.4(7) . . ?
O6 C15 C14 122.3(7) . . ?
O5 C15 C14 113.2(6) . . ?
C16 C16 N3 106.6(6) 4_656 . ?
C16 C16 H16 110.4 4_656 . ?
N3 C16 H16 110.4 . . ?
C16 C16 H16A 110.4 4_656 . ?
N3 C16 H16A 110.4 . . ?
H16 C16 H16A 108.6 . . ?
C13 C17 H17 109.5 . . ?
C13 C17 H17A 109.5 . . ?
H17 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C18 H18 109.5 . . ?
C13 C18 H18A 109.5 . . ?
H18 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 S1 C1 C4 -134.5(5) . . . . ?
Cd1 S1 C1 C4 129.2(5) . . . . ?
Co1 S1 C1 C5 105.1(5) . . . . ?
Cd1 S1 C1 C5 8.8(6) . . . . ?
Co1 S1 C1 C2 -16.4(5) . . . . ?
Cd1 S1 C1 C2 -112.7(4) . . . . ?
C11 N1 C2 C3 -66.6(7) . . . . ?
Co1 N1 C2 C3 48.3(5) . . . . ?
C11 N1 C2 C1 174.6(5) . . . . ?
Co1 N1 C2 C1 -70.5(6) . . . . ?
C4 C1 C2 N1 171.5(6) . . . . ?
C5 C1 C2 N1 -65.4(7) . . . . ?
S1 C1 C2 N1 56.3(6) . . . . ?
C4 C1 C2 C3 55.6(8) . . . . ?
C5 C1 C2 C3 178.7(6) . . . . ?
S1 C1 C2 C3 -59.5(6) . . . . ?
Co1 O1 C3 O2 173.6(6) . . . . ?
Cd2 O1 C3 O2 30.8(11) . . . . ?
Co1 O1 C3 C2 -5.6(7) . . . . ?
Cd2 O1 C3 C2 -148.5(4) . . . . ?
N1 C2 C3 O2 150.8(6) . . . . ?
C1 C2 C3 O2 -91.9(8) . . . . ?
N1 C2 C3 O1 -29.9(7) . . . . ?
C1 C2 C3 O1 87.4(7) . . . . ?
Co1 S2 C6 C9 114.0(5) . . . . ?
Cd2 S2 C6 C9 17.8(6) . . . . ?
Co1 S2 C6 C10 -126.0(5) . . . . ?
Cd2 S2 C6 C10 137.8(5) . . . . ?
Co1 S2 C6 C7 -7.9(4) . . . . ?
Cd2 S2 C6 C7 -104.1(4) . . . . ?
C12 N2 C7 C8 -65.3(6) . . . . ?
Co1 N2 C7 C8 50.7(5) . . . . ?
C12 N2 C7 C6 174.8(5) . . . . ?
Co1 N2 C7 C6 -69.2(5) . . . . ?
C9 C6 C7 N2 -72.8(7) . . . . ?
C10 C6 C7 N2 164.1(5) . . . . ?
S2 C6 C7 N2 48.7(6) . . . . ?
C9 C6 C7 C8 171.6(6) . . . . ?
C10 C6 C7 C8 48.5(7) . . . . ?
S2 C6 C7 C8 -66.9(6) . . . . ?
Co1 O3 C8 O4 -176.1(7) . . . . ?
Cd1 O3 C8 O4 42.7(12) . . . . ?
Co1 O3 C8 C7 5.0(7) . . . . ?
Cd1 O3 C8 C7 -136.2(5) . . . . ?
N2 C7 C8 O4 142.5(7) . . . . ?
C6 C7 C8 O4 -99.0(8) . . . . ?
N2 C7 C8 O3 -38.5(7) . . . . ?
C6 C7 C8 O3 79.9(7) . . . . ?
C2 N1 C11 C12 153.1(6) . . . . ?
Co1 N1 C11 C12 41.5(6) . . . . ?
C7 N2 C12 C11 151.1(5) . . . . ?
Co1 N2 C12 C11 38.8(6) . . . . ?
N1 C11 C12 N2 -53.3(6) . . . . ?
Co2 S3 C13 C17 -134.8(5) . . . . ?
Cd2 S3 C13 C17 130.4(5) . . . . ?
Co2 S3 C13 C18 106.3(6) . . . . ?
Cd2 S3 C13 C18 11.5(7) . . . . ?
Co2 S3 C13 C14 -15.3(5) . . . . ?
Cd2 S3 C13 C14 -110.1(5) . . . . ?
C16 N3 C14 C13 172.5(6) . . . . ?
Co2 N3 C14 C13 -71.7(6) . . . . ?
C16 N3 C14 C15 -67.8(7) . . . . ?
Co2 N3 C14 C15 48.0(6) . . . . ?
C17 C13 C14 N3 173.4(6) . . . . ?
C18 C13 C14 N3 -65.5(7) . . . . ?
S3 C13 C14 N3 55.8(6) . . . . ?
C17 C13 C14 C15 57.2(8) . . . . ?
C18 C13 C14 C15 178.4(6) . . . . ?
S3 C13 C14 C15 -60.4(7) . . . . ?
Co2 O5 C15 O6 170.6(7) . . . . ?
Cd2 O5 C15 O6 31.3(12) 4_656 . . . ?
Co2 O5 C15 C14 -6.1(8) . . . . ?
Cd2 O5 C15 C14 -145.4(5) 4_656 . . . ?
N3 C14 C15 O6 153.8(8) . . . . ?
C13 C14 C15 O6 -88.7(9) . . . . ?
N3 C14 C15 O5 -29.4(8) . . . . ?
C13 C14 C15 O5 88.1(8) . . . . ?
C14 N3 C16 C16 154.8(8) . . . 4_656 ?
Co2 N3 C16 C16 42.1(9) . . . 4_656 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O8 1.00 2.09 2.990(9) 149.3 5_455
N2 H2 O2 1.00 2.16 2.914(7) 131.0 7_567
N3 H3 O9 1.00 2.15 2.981(9) 139.5 5_445
C4 H4 O2 0.98 2.55 3.149(11) 119.2 .
C11 H11A O7 0.99 2.58 3.515(11) 157.1 7_467
C12 H12A O2 0.99 2.57 3.160(9) 118.0 7_567
C14 H14 I1 1.00 2.87 3.798(7) 154.2 5_445
C16 H16 O4 0.99 2.45 3.439(10) 173.1 5_445
C17 H17 O6 0.98 2.54 3.139(12) 119.5 .

_refine_diff_density_max         2.648
_refine_diff_density_min         -2.144
_refine_diff_density_rms         0.111

####################################################################### 
# 
# 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_CdCl(Co(D-ebp))n
_database_code_depnum_ccdc_archive 'CCDC 1879445'
_audit_update_record             
;
2018-11-16 deposited with the CCDC.
2018-12-17 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         'C24 H40 Cd2 Cl2 Co2 N4 O9 S4, 14.5(O)'
_chemical_formula_sum            'C24 H71 Cd2 Cl2 Co2 N4 O23.50 S4'
_chemical_formula_weight         1333.64

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'
O O 0.0106 0.0060 '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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, -z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'-y, -x, -z+1/2'
'y, x, -z'
'y+1/2, -x+1/2, z+3/4'
'-y+1/2, x+1/2, z+1/4'

_cell_length_a                   17.911(3)
_cell_length_b                   17.911(3)
_cell_length_c                   31.795(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10199(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    32591
_cell_measurement_theta_min      2.98
_cell_measurement_theta_max      27.43

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_F_000             5432
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.806
_shelx_estimated_absorpt_T_min   0.840
_shelx_estimated_absorpt_T_max   0.840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5754
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rigaku FR-E SuperBright'
_diffrn_measurement_device_type  'Rigaku R-AXIS VII'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            75431
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         2.978
_diffrn_reflns_theta_max         27.455
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11652
_reflns_number_gt                11068
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.778
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.999

_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       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury 3.10'
_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)+(0.0721P)²+13.4765P] 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 4428 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.018(5)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         11652
_refine_ls_number_parameters     482
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0449
_refine_ls_wR_factor_ref         0.1261
_refine_ls_wR_factor_gt          0.1239
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.082
_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
Cd1 Cd 0.14659(3) 0.65282(3) 0.09846(2) 0.03392(13) Uani 1 1 d . . . . .
Cd2 Cd 0.12735(3) 0.41743(3) 0.13359(2) 0.03789(14) Uani 1 1 d . . . . .
Co1 Co 0.19010(6) 0.25316(5) 0.17865(3) 0.0337(2) Uani 1 1 d . . . . .
Co2 Co 0.07362(5) 0.51900(5) 0.02380(3) 0.0314(2) Uani 1 1 d . . . . .
Cl1 Cl 0.09024(12) 0.76267(11) 0.13657(6) 0.0446(4) Uani 1 1 d . . . . .
Cl2 Cl 0.13518(10) 0.55055(10) 0.15875(5) 0.0370(4) Uani 1 1 d . . . . .
S1 S 0.22262(10) 0.19939(10) 0.11750(6) 0.0357(4) Uani 1 1 d . . . . .
S2 S 0.24637(11) 0.36491(10) 0.16967(5) 0.0352(4) Uani 1 1 d . . . . .
S3 S 0.01924(11) 0.58536(10) 0.07619(6) 0.0368(4) Uani 1 1 d . . . . .
S4 S 0.10439(10) 0.40844(10) 0.05534(5) 0.0346(4) Uani 1 1 d . . . . .
N1 N 0.1290(4) 0.1636(4) 0.18969(19) 0.0399(14) Uani 1 1 d . . . . .
H1 H 0.1615 0.1189 0.1939 0.048 Uiso 1 1 calc R U . . .
N2 N 0.1645(4) 0.2864(4) 0.23586(19) 0.0413(14) Uani 1 1 d . . . . .
H2 H 0.1281 0.3287 0.2350 0.050 Uiso 1 1 calc R U . . .
N3 N 0.0433(4) 0.6022(4) -0.01306(18) 0.0367(13) Uani 1 1 d . . . . .
H3 H 0.0707 0.6488 -0.0053 0.044 Uiso 1 1 calc R U . . .
N4 N 0.1302(3) 0.4797(3) -0.02480(17) 0.0303(11) Uani 1 1 d . . . . .
H4 H 0.1049 0.4346 -0.0366 0.036 Uiso 1 1 calc R U . . .
C1 C 0.1409(5) 0.1339(4) 0.1138(2) 0.0438(17) Uani 1 1 d . . . . .
C2 C 0.0864(5) 0.1573(4) 0.1497(3) 0.0441(17) Uani 1 1 d . . . . .
H2A H 0.0452 0.1199 0.1526 0.053 Uiso 1 1 calc R U . . .
C3 C 0.0546(5) 0.2348(5) 0.1413(3) 0.0463(18) Uani 1 1 d . . . . .
C4 C 0.1045(6) 0.1440(6) 0.0697(3) 0.062(3) Uani 1 1 d . . . . .
H4A H 0.0889 0.1961 0.0662 0.093 Uiso 1 1 calc R U . . .
H4B H 0.1408 0.1311 0.0478 0.093 Uiso 1 1 calc R U . . .
H4C H 0.0608 0.1113 0.0674 0.093 Uiso 1 1 calc R U . . .
C5 C 0.1657(5) 0.0512(5) 0.1195(3) 0.0493(19) Uani 1 1 d . . . . .
H5 H 0.1887 0.0449 0.1472 0.074 Uiso 1 1 calc R U . . .
H5A H 0.1221 0.0184 0.1171 0.074 Uiso 1 1 calc R U . . .
H5B H 0.2020 0.0382 0.0976 0.074 Uiso 1 1 calc R U . . .
C6 C 0.2614(5) 0.3849(4) 0.2277(2) 0.0398(16) Uani 1 1 d . . . . .
C7 C 0.2395(5) 0.3121(5) 0.2518(2) 0.0426(17) Uani 1 1 d . . . . .
H7 H 0.2380 0.3210 0.2829 0.051 Uiso 1 1 calc R U . . .
C8 C 0.2941(5) 0.2478(4) 0.2409(2) 0.0400(16) Uani 1 1 d . . . . .
C9 C 0.3427(5) 0.4032(5) 0.2341(3) 0.050(2) Uani 1 1 d . . . . .
H9 H 0.3734 0.3614 0.2243 0.076 Uiso 1 1 calc R U . . .
H9A H 0.3554 0.4482 0.2181 0.076 Uiso 1 1 calc R U . . .
H9B H 0.3522 0.4119 0.2640 0.076 Uiso 1 1 calc R U . . .
C10 C 0.2127(5) 0.4501(5) 0.2429(3) 0.0470(19) Uani 1 1 d . . . . .
H10 H 0.1599 0.4379 0.2387 0.070 Uiso 1 1 calc R U . . .
H10A H 0.2220 0.4589 0.2729 0.070 Uiso 1 1 calc R U . . .
H10B H 0.2252 0.4952 0.2270 0.070 Uiso 1 1 calc R U . . .
C11 C 0.0829(5) 0.1782(5) 0.2280(3) 0.049(2) Uani 1 1 d . . . . .
H11 H 0.0653 0.1305 0.2402 0.059 Uiso 1 1 calc R U . . .
H11A H 0.0388 0.2089 0.2207 0.059 Uiso 1 1 calc R U . . .
C12 C 0.1318(6) 0.2195(5) 0.2595(3) 0.051(2) Uani 1 1 d . . . . .
H12 H 0.1722 0.1866 0.2699 0.061 Uiso 1 1 calc R U . . .
H12A H 0.1018 0.2366 0.2838 0.061 Uiso 1 1 calc R U . . .
C13 C -0.0451(5) 0.6433(5) 0.0419(2) 0.0450(18) Uani 1 1 d . . . . .
C14 C -0.0373(5) 0.6094(5) -0.0027(2) 0.0437(18) Uani 1 1 d . . . . .
H14 H -0.0627 0.6421 -0.0239 0.052 Uiso 1 1 calc R U . . .
C15 C -0.0697(5) 0.5296(5) -0.0046(2) 0.0426(17) Uani 1 1 d . . . . .
C16 C -0.0211(7) 0.7250(5) 0.0419(3) 0.061(3) Uani 1 1 d . . . . .
H16 H 0.0297 0.7291 0.0307 0.092 Uiso 1 1 calc R U . . .
H16A H -0.0553 0.7541 0.0243 0.092 Uiso 1 1 calc R U . . .
H16B H -0.0223 0.7444 0.0707 0.092 Uiso 1 1 calc R U . . .
C17 C -0.1233(5) 0.6370(6) 0.0591(3) 0.057(2) Uani 1 1 d . . . . .
H17 H -0.1388 0.5846 0.0591 0.086 Uiso 1 1 calc R U . . .
H17A H -0.1245 0.6564 0.0879 0.086 Uiso 1 1 calc R U . . .
H17B H -0.1575 0.6661 0.0415 0.086 Uiso 1 1 calc R U . . .
C18 C 0.1912(4) 0.3908(4) 0.0240(2) 0.0325(14) Uani 1 1 d . . . . .
C19 C 0.2030(4) 0.4589(4) -0.0056(2) 0.0322(14) Uani 1 1 d . . . . .
H19 H 0.2412 0.4477 -0.0276 0.039 Uiso 1 1 calc R U . . .
C20 C 0.2256(4) 0.5275(4) 0.0208(2) 0.0332(14) Uani 1 1 d . . . . .
C21 C 0.1776(4) 0.3189(4) -0.0029(2) 0.0365(15) Uani 1 1 d . . . . .
H21 H 0.1340 0.3264 -0.0210 0.055 Uiso 1 1 calc R U . . .
H21A H 0.2216 0.3089 -0.0202 0.055 Uiso 1 1 calc R U . . .
H21B H 0.1685 0.2764 0.0159 0.055 Uiso 1 1 calc R U . . .
C22 C 0.2598(5) 0.3785(4) 0.0525(2) 0.0404(17) Uani 1 1 d . . . . .
H22 H 0.2510 0.3354 0.0709 0.061 Uiso 1 1 calc R U . . .
H22A H 0.3039 0.3692 0.0351 0.061 Uiso 1 1 calc R U . . .
H22B H 0.2682 0.4230 0.0698 0.061 Uiso 1 1 calc R U . . .
C23 C 0.0608(5) 0.5801(5) -0.0582(2) 0.0412(17) Uani 1 1 d . . . . .
H23 H 0.0213 0.5470 -0.0694 0.049 Uiso 1 1 calc R U . . .
H23A H 0.0640 0.6250 -0.0762 0.049 Uiso 1 1 calc R U . . .
C24 C 0.1344(4) 0.5401(4) -0.0573(2) 0.0346(15) Uani 1 1 d . . . . .
H24 H 0.1451 0.5182 -0.0853 0.042 Uiso 1 1 calc R U . . .
H24A H 0.1750 0.5755 -0.0503 0.042 Uiso 1 1 calc R U . . .
O1 O 0.0998(3) 0.2894(3) 0.15484(18) 0.0423(12) Uani 1 1 d . . . . .
O2 O -0.0076(4) 0.2491(4) 0.1256(2) 0.0643(18) Uani 1 1 d . . . . .
O3 O 0.2800(3) 0.2162(3) 0.20509(14) 0.0354(11) Uani 1 1 d . . . . .
O4 O 0.3467(4) 0.2320(3) 0.26368(18) 0.0514(15) Uani 1 1 d . . . . .
O5 O -0.0220(3) 0.4791(3) 0.00715(15) 0.0384(11) Uani 1 1 d . . . . .
O6 O -0.1348(3) 0.5142(4) -0.01413(19) 0.0525(15) Uani 1 1 d . . . . .
O7 O 0.1700(3) 0.5601(3) 0.03901(15) 0.0338(10) Uani 1 1 d . . . . .
O8 O 0.2912(3) 0.5462(3) 0.0238(2) 0.0461(13) Uani 1 1 d . . . . .
O9 O -0.0034(3) 0.4115(4) 0.14158(18) 0.0515(14) Uani 1 1 d . . . . .
O10 O 0.0853(4) 0.3902(4) 0.3268(2) 0.073(2) Uiso 1 1 d . . . . .
O11 O 0.2269(7) 0.3725(7) 0.4545(4) 0.122(4) Uiso 1 1 d . . . . .
O12 O 0.3569(7) 0.3569(7) 0.5000 0.128(5) Uiso 1 2 d S . P . .
O13 O 0.0184(7) 0.2591(7) 0.3572(4) 0.121(4) Uiso 1 1 d . . . . .
O14 O 0.4463(8) 0.3505(9) 0.4348(5) 0.150(5) Uiso 1 1 d . . . . .
O15 O 0.1695(8) 0.2223(8) 0.4632(4) 0.137(4) Uiso 1 1 d . . . . .
O16 O 0.0866(12) -0.0095(12) 0.3923(5) 0.213(8) Uiso 1 1 d D . . . .
O17 O 0.2192(10) 0.3341(11) 0.3630(6) 0.185(7) Uiso 1 1 d . . . . .
O18 O 0.1861(12) 0.0743(10) 0.3312(6) 0.204(7) Uiso 1 1 d D . . . .
O19 O 0.3770(14) 0.3991(14) 0.3596(7) 0.251(10) Uiso 1 1 d . . . . .
O20 O 0.3535(17) 0.2448(17) 0.3514(8) 0.283(12) Uiso 1 1 d . . . . .
O21 O 0.1849(16) 0.1925(13) 0.3769(8) 0.285(12) Uiso 1 1 d D . . . .
O22 O 0.0259(12) 0.0268(12) 0.3214(5) 0.223(8) Uiso 1 1 d D . . . .
O23 O 0.0264(17) 0.0654(18) 0.4613(8) 0.305(14) Uiso 1 1 d . . . . .
O24 O 0.4972(18) 0.2720(16) 0.3135(9) 0.303(14) Uiso 1 1 d . . . . .


_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
Cd1 O3 2.432(5) 4 ?
Cd1 Cl1 2.521(2) . ?
Cd1 O7 2.551(5) . ?
Cd1 Cl2 2.6594(18) . ?
Cd1 S3 2.676(2) . ?
Cd1 S1 2.7119(19) 4 ?
Cd2 O9 2.358(6) . ?
Cd2 O1 2.441(5) . ?
Cd2 Cl2 2.5188(18) . ?
Cd2 S4 2.5268(18) . ?
Cd2 S2 2.597(2) . ?
Co1 O1 1.900(5) . ?
Co1 O3 1.933(5) . ?
Co1 N2 1.968(6) . ?
Co1 N1 1.973(7) . ?
Co1 S1 2.246(2) . ?
Co1 S2 2.259(2) . ?
Co2 O5 1.930(5) . ?
Co2 O7 1.938(5) . ?
Co2 N3 1.972(6) . ?
Co2 N4 1.977(6) . ?
Co2 S3 2.266(2) . ?
Co2 S4 2.287(2) . ?
S1 C1 1.880(8) . ?
S1 Cd1 2.7119(19) 4_545 ?
S2 C6 1.899(7) . ?
S3 C13 1.896(8) . ?
S4 C18 1.873(7) . ?
N1 C2 1.489(10) . ?
N1 C11 1.495(10) . ?
N1 H1 1.0000 . ?
N2 C7 1.508(11) . ?
N2 C12 1.530(10) . ?
N2 H2 1.0000 . ?
N3 C14 1.485(10) . ?
N3 C23 1.521(9) . ?
N3 H3 1.0000 . ?
N4 C19 1.487(9) . ?
N4 C24 1.497(9) . ?
N4 H4 1.0000 . ?
C1 C4 1.556(11) . ?
C1 C5 1.556(12) . ?
C1 C2 1.559(12) . ?
C2 C3 1.525(11) . ?
C2 H2A 1.0000 . ?
C3 O2 1.247(10) . ?
C3 O1 1.340(10) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C6 C9 1.507(12) . ?
C6 C10 1.536(11) . ?
C6 C7 1.563(11) . ?
C7 C8 1.549(11) . ?
C7 H7 1.0000 . ?
C8 O4 1.222(9) . ?
C8 O3 1.297(9) . ?
C9 H9 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C10 H10 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C11 C12 1.522(13) . ?
C11 H11 0.9900 . ?
C11 H11A 0.9900 . ?
C12 H12 0.9900 . ?
C12 H12A 0.9900 . ?
C13 C17 1.508(13) . ?
C13 C16 1.526(14) . ?
C13 C14 1.549(11) . ?
C14 C15 1.544(12) . ?
C14 H14 1.0000 . ?
C15 O6 1.236(10) . ?
C15 O5 1.298(9) . ?
C16 H16 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C17 H17 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C18 C22 1.543(10) . ?
C18 C19 1.554(10) . ?
C18 C21 1.566(9) . ?
C19 C20 1.543(9) . ?
C19 H19 1.0000 . ?
C20 O8 1.225(9) . ?
C20 O7 1.292(9) . ?
C21 H21 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C22 H22 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C23 C24 1.501(11) . ?
C23 H23 0.9900 . ?
C23 H23A 0.9900 . ?
C24 H24 0.9900 . ?
C24 H24A 0.9900 . ?
O3 Cd1 2.432(5) 4_545 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Cd1 Cl1 100.85(13) 4 . ?
O3 Cd1 O7 72.34(16) 4 . ?
Cl1 Cd1 O7 158.43(12) . . ?
O3 Cd1 Cl2 150.20(13) 4 . ?
Cl1 Cd1 Cl2 99.22(6) . . ?
O7 Cd1 Cl2 95.63(12) . . ?
O3 Cd1 S3 119.09(12) 4 . ?
Cl1 Cd1 S3 97.95(6) . . ?
O7 Cd1 S3 69.52(12) . . ?
Cl2 Cd1 S3 79.29(6) . . ?
O3 Cd1 S1 70.67(12) 4 4 ?
Cl1 Cd1 S1 85.07(6) . 4 ?
O7 Cd1 S1 110.73(12) . 4 ?
Cl2 Cd1 S1 89.46(6) . 4 ?
S3 Cd1 S1 168.67(6) . 4 ?
O9 Cd2 O1 74.2(2) . . ?
O9 Cd2 Cl2 93.64(16) . . ?
O1 Cd2 Cl2 144.36(14) . . ?
O9 Cd2 S4 86.65(15) . . ?
O1 Cd2 S4 100.35(14) . . ?
Cl2 Cd2 S4 112.46(6) . . ?
O9 Cd2 S2 138.71(15) . . ?
O1 Cd2 S2 72.75(13) . . ?
Cl2 Cd2 S2 99.03(6) . . ?
S4 Cd2 S2 123.05(6) . . ?
O1 Co1 O3 177.7(2) . . ?
O1 Co1 N2 93.8(3) . . ?
O3 Co1 N2 84.0(2) . . ?
O1 Co1 N1 82.9(2) . . ?
O3 Co1 N1 96.1(2) . . ?
N2 Co1 N1 87.2(3) . . ?
O1 Co1 S1 91.27(18) . . ?
O3 Co1 S1 90.78(15) . . ?
N2 Co1 S1 171.9(2) . . ?
N1 Co1 S1 87.10(19) . . ?
O1 Co1 S2 91.54(17) . . ?
O3 Co1 S2 89.22(16) . . ?
N2 Co1 S2 87.3(2) . . ?
N1 Co1 S2 171.93(19) . . ?
S1 Co1 S2 98.90(7) . . ?
O5 Co2 O7 178.5(2) . . ?
O5 Co2 N3 82.6(2) . . ?
O7 Co2 N3 96.1(2) . . ?
O5 Co2 N4 96.3(2) . . ?
O7 Co2 N4 82.7(2) . . ?
N3 Co2 N4 86.9(2) . . ?
O5 Co2 S3 90.82(16) . . ?
O7 Co2 S3 90.02(16) . . ?
N3 Co2 S3 85.53(18) . . ?
N4 Co2 S3 168.88(18) . . ?
O5 Co2 S4 90.79(17) . . ?
O7 Co2 S4 90.26(16) . . ?
N3 Co2 S4 168.88(18) . . ?
N4 Co2 S4 84.91(17) . . ?
S3 Co2 S4 103.61(7) . . ?
Cd2 Cl2 Cd1 115.30(6) . . ?
C1 S1 Co1 96.9(3) . . ?
C1 S1 Cd1 120.4(3) . 4_545 ?
Co1 S1 Cd1 90.60(7) . 4_545 ?
C6 S2 Co1 96.2(3) . . ?
C6 S2 Cd2 118.5(3) . . ?
Co1 S2 Cd2 90.60(7) . . ?
C13 S3 Co2 97.2(3) . . ?
C13 S3 Cd1 115.1(3) . . ?
Co2 S3 Cd1 93.72(7) . . ?
C18 S4 Co2 96.5(2) . . ?
C18 S4 Cd2 113.5(2) . . ?
Co2 S4 Cd2 114.57(7) . . ?
C2 N1 C11 115.3(7) . . ?
C2 N1 Co1 101.2(4) . . ?
C11 N1 Co1 108.0(5) . . ?
C2 N1 H1 110.6 . . ?
C11 N1 H1 110.6 . . ?
Co1 N1 H1 110.6 . . ?
C7 N2 C12 114.4(6) . . ?
C7 N2 Co1 101.3(4) . . ?
C12 N2 Co1 107.9(5) . . ?
C7 N2 H2 110.9 . . ?
C12 N2 H2 110.9 . . ?
Co1 N2 H2 110.9 . . ?
C14 N3 C23 115.6(6) . . ?
C14 N3 Co2 101.7(5) . . ?
C23 N3 Co2 107.9(5) . . ?
C14 N3 H3 110.4 . . ?
C23 N3 H3 110.4 . . ?
Co2 N3 H3 110.4 . . ?
C19 N4 C24 114.9(5) . . ?
C19 N4 Co2 102.6(4) . . ?
C24 N4 Co2 108.0(4) . . ?
C19 N4 H4 110.4 . . ?
C24 N4 H4 110.4 . . ?
Co2 N4 H4 110.4 . . ?
C4 C1 C5 109.6(7) . . ?
C4 C1 C2 111.3(7) . . ?
C5 C1 C2 110.5(7) . . ?
C4 C1 S1 108.1(6) . . ?
C5 C1 S1 111.4(6) . . ?
C2 C1 S1 105.9(5) . . ?
N1 C2 C3 105.7(7) . . ?
N1 C2 C1 108.9(6) . . ?
C3 C2 C1 110.5(7) . . ?
N1 C2 H2A 110.5 . . ?
C3 C2 H2A 110.5 . . ?
C1 C2 H2A 110.5 . . ?
O2 C3 O1 121.3(8) . . ?
O2 C3 C2 126.1(8) . . ?
O1 C3 C2 112.5(6) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1 C5 H5 109.5 . . ?
C1 C5 H5A 109.5 . . ?
H5 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
H5 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C9 C6 C10 109.9(7) . . ?
C9 C6 C7 111.0(7) . . ?
C10 C6 C7 109.7(6) . . ?
C9 C6 S2 108.0(6) . . ?
C10 C6 S2 111.7(5) . . ?
C7 C6 S2 106.5(5) . . ?
N2 C7 C8 105.1(6) . . ?
N2 C7 C6 108.2(6) . . ?
C8 C7 C6 110.6(6) . . ?
N2 C7 H7 110.9 . . ?
C8 C7 H7 110.9 . . ?
C6 C7 H7 110.9 . . ?
O4 C8 O3 124.6(7) . . ?
O4 C8 C7 121.8(7) . . ?
O3 C8 C7 113.5(6) . . ?
C6 C9 H9 109.5 . . ?
C6 C9 H9A 109.5 . . ?
H9 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C10 H10 109.5 . . ?
C6 C10 H10A 109.5 . . ?
H10 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
H10 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N1 C11 C12 107.7(7) . . ?
N1 C11 H11 110.2 . . ?
C12 C11 H11 110.2 . . ?
N1 C11 H11A 110.2 . . ?
C12 C11 H11A 110.2 . . ?
H11 C11 H11A 108.5 . . ?
C11 C12 N2 106.1(6) . . ?
C11 C12 H12 110.5 . . ?
N2 C12 H12 110.5 . . ?
C11 C12 H12A 110.5 . . ?
N2 C12 H12A 110.5 . . ?
H12 C12 H12A 108.7 . . ?
C17 C13 C16 109.4(7) . . ?
C17 C13 C14 112.8(7) . . ?
C16 C13 C14 110.5(8) . . ?
C17 C13 S3 108.4(6) . . ?
C16 C13 S3 110.7(6) . . ?
C14 C13 S3 104.9(5) . . ?
N3 C14 C15 106.0(6) . . ?
N3 C14 C13 108.9(6) . . ?
C15 C14 C13 111.3(7) . . ?
N3 C14 H14 110.2 . . ?
C15 C14 H14 110.2 . . ?
C13 C14 H14 110.2 . . ?
O6 C15 O5 122.4(8) . . ?
O6 C15 C14 124.8(7) . . ?
O5 C15 C14 112.8(7) . . ?
C13 C16 H16 109.5 . . ?
C13 C16 H16A 109.5 . . ?
H16 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C17 H17 109.5 . . ?
C13 C17 H17A 109.5 . . ?
H17 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C22 C18 C19 111.1(6) . . ?
C22 C18 C21 109.1(6) . . ?
C19 C18 C21 109.6(5) . . ?
C22 C18 S4 111.9(5) . . ?
C19 C18 S4 107.6(5) . . ?
C21 C18 S4 107.4(5) . . ?
N4 C19 C20 104.7(5) . . ?
N4 C19 C18 109.1(5) . . ?
C20 C19 C18 109.4(5) . . ?
N4 C19 H19 111.2 . . ?
C20 C19 H19 111.2 . . ?
C18 C19 H19 111.2 . . ?
O8 C20 O7 125.6(7) . . ?
O8 C20 C19 120.8(7) . . ?
O7 C20 C19 113.6(6) . . ?
C18 C21 H21 109.5 . . ?
C18 C21 H21A 109.5 . . ?
H21 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C22 H22 109.5 . . ?
C18 C22 H22A 109.5 . . ?
H22 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
H22 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C24 C23 N3 106.8(6) . . ?
C24 C23 H23 110.4 . . ?
N3 C23 H23 110.4 . . ?
C24 C23 H23A 110.4 . . ?
N3 C23 H23A 110.4 . . ?
H23 C23 H23A 108.6 . . ?
N4 C24 C23 108.3(6) . . ?
N4 C24 H24 110.0 . . ?
C23 C24 H24 110.0 . . ?
N4 C24 H24A 110.0 . . ?
C23 C24 H24A 110.0 . . ?
H24 C24 H24A 108.4 . . ?
C3 O1 Co1 113.2(5) . . ?
C3 O1 Cd2 135.9(5) . . ?
Co1 O1 Cd2 105.0(2) . . ?
C8 O3 Co1 113.2(5) . . ?
C8 O3 Cd1 135.6(5) . 4_545 ?
Co1 O3 Cd1 107.8(2) . 4_545 ?
C15 O5 Co2 113.9(5) . . ?
C20 O7 Co2 113.8(4) . . ?
C20 O7 Cd1 138.8(4) . . ?
Co2 O7 Cd1 106.6(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 S1 C1 C4 128.1(6) . . . . ?
Cd1 S1 C1 C4 -137.1(6) 4_545 . . . ?
Co1 S1 C1 C5 -111.4(6) . . . . ?
Cd1 S1 C1 C5 -16.6(7) 4_545 . . . ?
Co1 S1 C1 C2 8.7(5) . . . . ?
Cd1 S1 C1 C2 103.5(5) 4_545 . . . ?
C11 N1 C2 C3 67.1(8) . . . . ?
Co1 N1 C2 C3 -49.2(6) . . . . ?
C11 N1 C2 C1 -174.1(6) . . . . ?
Co1 N1 C2 C1 69.7(6) . . . . ?
C4 C1 C2 N1 -166.8(7) . . . . ?
C5 C1 C2 N1 71.2(8) . . . . ?
S1 C1 C2 N1 -49.6(7) . . . . ?
C4 C1 C2 C3 -51.0(9) . . . . ?
C5 C1 C2 C3 -173.1(7) . . . . ?
S1 C1 C2 C3 66.2(7) . . . . ?
N1 C2 C3 O2 -143.4(9) . . . . ?
C1 C2 C3 O2 98.8(10) . . . . ?
N1 C2 C3 O1 33.1(9) . . . . ?
C1 C2 C3 O1 -84.6(9) . . . . ?
Co1 S2 C6 C9 127.4(5) . . . . ?
Cd2 S2 C6 C9 -138.6(5) . . . . ?
Co1 S2 C6 C10 -111.7(6) . . . . ?
Cd2 S2 C6 C10 -17.6(7) . . . . ?
Co1 S2 C6 C7 8.1(5) . . . . ?
Cd2 S2 C6 C7 102.2(5) . . . . ?
C12 N2 C7 C8 67.4(7) . . . . ?
Co1 N2 C7 C8 -48.3(6) . . . . ?
C12 N2 C7 C6 -174.4(6) . . . . ?
Co1 N2 C7 C6 69.8(6) . . . . ?
C9 C6 C7 N2 -166.1(6) . . . . ?
C10 C6 C7 N2 72.3(8) . . . . ?
S2 C6 C7 N2 -48.8(7) . . . . ?
C9 C6 C7 C8 -51.5(9) . . . . ?
C10 C6 C7 C8 -173.1(6) . . . . ?
S2 C6 C7 C8 65.8(7) . . . . ?
N2 C7 C8 O4 -145.8(7) . . . . ?
C6 C7 C8 O4 97.7(8) . . . . ?
N2 C7 C8 O3 37.2(8) . . . . ?
C6 C7 C8 O3 -79.3(9) . . . . ?
C2 N1 C11 C12 -152.7(7) . . . . ?
Co1 N1 C11 C12 -40.3(7) . . . . ?
N1 C11 C12 N2 52.4(8) . . . . ?
C7 N2 C12 C11 -151.4(7) . . . . ?
Co1 N2 C12 C11 -39.5(8) . . . . ?
Co2 S3 C13 C17 128.7(5) . . . . ?
Cd1 S3 C13 C17 -133.8(5) . . . . ?
Co2 S3 C13 C16 -111.4(6) . . . . ?
Cd1 S3 C13 C16 -13.8(7) . . . . ?
Co2 S3 C13 C14 7.9(6) . . . . ?
Cd1 S3 C13 C14 105.4(5) . . . . ?
C23 N3 C14 C15 68.5(8) . . . . ?
Co2 N3 C14 C15 -48.0(6) . . . . ?
C23 N3 C14 C13 -171.7(6) . . . . ?
Co2 N3 C14 C13 71.8(6) . . . . ?
C17 C13 C14 N3 -167.2(7) . . . . ?
C16 C13 C14 N3 70.0(8) . . . . ?
S3 C13 C14 N3 -49.4(8) . . . . ?
C17 C13 C14 C15 -50.6(9) . . . . ?
C16 C13 C14 C15 -173.5(7) . . . . ?
S3 C13 C14 C15 67.1(7) . . . . ?
N3 C14 C15 O6 -150.2(7) . . . . ?
C13 C14 C15 O6 91.5(9) . . . . ?
N3 C14 C15 O5 33.0(8) . . . . ?
C13 C14 C15 O5 -85.3(8) . . . . ?
Co2 S4 C18 C22 125.2(5) . . . . ?
Cd2 S4 C18 C22 4.9(6) . . . . ?
Co2 S4 C18 C19 2.8(4) . . . . ?
Cd2 S4 C18 C19 -117.5(4) . . . . ?
Co2 S4 C18 C21 -115.1(4) . . . . ?
Cd2 S4 C18 C21 124.6(4) . . . . ?
C24 N4 C19 C20 68.6(7) . . . . ?
Co2 N4 C19 C20 -48.3(5) . . . . ?
C24 N4 C19 C18 -174.5(5) . . . . ?
Co2 N4 C19 C18 68.7(5) . . . . ?
C22 C18 C19 N4 -166.6(5) . . . . ?
C21 C18 C19 N4 72.7(7) . . . . ?
S4 C18 C19 N4 -43.7(6) . . . . ?
C22 C18 C19 C20 -52.7(7) . . . . ?
C21 C18 C19 C20 -173.3(6) . . . . ?
S4 C18 C19 C20 70.2(6) . . . . ?
N4 C19 C20 O8 -144.2(7) . . . . ?
C18 C19 C20 O8 99.1(8) . . . . ?
N4 C19 C20 O7 37.1(7) . . . . ?
C18 C19 C20 O7 -79.6(7) . . . . ?
C14 N3 C23 C24 -152.5(6) . . . . ?
Co2 N3 C23 C24 -39.5(7) . . . . ?
C19 N4 C24 C23 -152.7(6) . . . . ?
Co2 N4 C24 C23 -38.9(6) . . . . ?
N3 C23 C24 N4 51.6(7) . . . . ?
O2 C3 O1 Co1 178.5(7) . . . . ?
C2 C3 O1 Co1 1.7(9) . . . . ?
O2 C3 O1 Cd2 -33.7(13) . . . . ?
C2 C3 O1 Cd2 149.5(6) . . . . ?
N2 Co1 O1 C3 -112.5(6) . . . . ?
N1 Co1 O1 C3 -25.8(6) . . . . ?
S1 Co1 O1 C3 61.2(5) . . . . ?
S2 Co1 O1 C3 160.1(5) . . . . ?
N2 Co1 O1 Cd2 90.1(3) . . . . ?
N1 Co1 O1 Cd2 176.8(3) . . . . ?
S1 Co1 O1 Cd2 -96.25(19) . . . . ?
S2 Co1 O1 Cd2 2.7(2) . . . . ?
O4 C8 O3 Co1 178.0(7) . . . . ?
C7 C8 O3 Co1 -5.1(8) . . . . ?
O4 C8 O3 Cd1 -26.2(12) . . . 4_545 ?
C7 C8 O3 Cd1 150.7(5) . . . 4_545 ?
O6 C15 O5 Co2 -176.1(6) . . . . ?
C14 C15 O5 Co2 0.7(8) . . . . ?
O8 C20 O7 Co2 175.9(6) . . . . ?
C19 C20 O7 Co2 -5.4(7) . . . . ?
O8 C20 O7 Cd1 -15.5(12) . . . . ?
C19 C20 O7 Cd1 163.1(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O8 1.00 1.86 2.795(8) 154.1 4_545
N3 H3 O4 1.00 2.12 3.048(9) 154.1 4
N4 H4 Cl2 1.00 2.35 3.277(6) 153.4 7_454
C5 H5 O8 0.98 2.54 3.482(11) 161.8 4_545
C7 H7 O17 1.00 2.58 3.574(19) 172.8 .
C21 H21 Cl2 0.98 2.77 3.708(8) 159.7 7_454
C23 H23 O9 0.99 2.45 3.405(10) 161.1 7_454

_refine_diff_density_max         1.591
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.116

####################################################################### 
# 
# 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_D3-1Br
_database_code_depnum_ccdc_archive 'CCDC 1879442'
_audit_update_record             
;
2018-11-16 deposited with the CCDC.
2018-12-17 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         'C36 H60 Br3 Cd3 Co3 N6 O12 S6, 9(O)'
_chemical_formula_sum            'C36 H60 Br3 Cd3 Co3 N6 O21 S6'
_chemical_formula_weight         1858.98

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           20
_space_group_name_H-M_alt        'C 2 2 21'
_space_group_name_Hall           'C 2c 2'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   11.0674(9)
_cell_length_b                   24.976(2)
_cell_length_c                   22.7050(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6276.1(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    19713
_cell_measurement_theta_min      3.06
_cell_measurement_theta_max      27.64

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.967
_exptl_crystal_F_000             3648
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    3.952
_shelx_estimated_absorpt_T_min   0.505
_shelx_estimated_absorpt_T_max   0.827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4951
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rigaku FR-E SuperBright'
_diffrn_measurement_device_type  'Rigaku R-AXIS VII'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            24927
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.062
_diffrn_reflns_theta_max         27.479
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             7189
_reflns_number_gt                6828
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.817
_reflns_Friedel_fraction_max     0.994
_reflns_Friedel_fraction_full    0.993

_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       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury 3.10'
_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)+(0.0385P)²+3.2987P] 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 2856 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.032(5)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         7189
_refine_ls_number_parameters     355
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0289
_refine_ls_wR_factor_ref         0.0737
_refine_ls_wR_factor_gt          0.0726
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_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
Cd1 Cd 0.0000 0.37794(2) 0.2500 0.02813(12) Uani 1 2 d S T P . .
Cd2 Cd 0.02784(3) 0.16913(2) 0.11910(2) 0.03116(10) Uani 1 1 d . . . . .
Co1 Co 0.04111(6) 0.30760(2) 0.12170(3) 0.02295(14) Uani 1 1 d . . . . .
Co2 Co 0.0000 0.09905(3) 0.2500 0.0260(2) Uani 1 2 d S T P . .
Br1 Br 0.0000 0.47874(3) 0.2500 0.03803(18) Uani 1 2 d S T P . .
Br2 Br 0.04180(7) 0.12663(3) 0.01915(3) 0.05088(17) Uani 1 1 d . . . . .
S1 S -0.11682(11) 0.31527(5) 0.18332(5) 0.0265(3) Uani 1 1 d . . . . .
S2 S 0.13739(11) 0.24445(5) 0.17269(5) 0.0263(2) Uani 1 1 d . . . . .
S3 S -0.12119(11) 0.15822(5) 0.20277(5) 0.0271(3) Uani 1 1 d . . . . .
O1 O -0.0497(3) 0.25632(14) 0.07789(14) 0.0308(7) Uani 1 1 d . . . . .
O2 O -0.2285(4) 0.24953(17) 0.03333(17) 0.0435(10) Uani 1 1 d . . . . .
O3 O 0.1326(3) 0.36182(14) 0.16187(14) 0.0281(7) Uani 1 1 d . . . . .
O4 O 0.3229(4) 0.39159(19) 0.1680(2) 0.0525(12) Uani 1 1 d . . . . .
O5 O -0.1150(3) 0.09752(14) 0.31288(15) 0.0312(8) Uani 1 1 d . . . . .
O6 O -0.3129(4) 0.0834(2) 0.32527(19) 0.0508(11) Uani 1 1 d . . . . .
N1 N -0.0381(4) 0.35840(17) 0.06912(17) 0.0300(9) Uani 1 1 d . . . . .
H1 H -0.0370 0.3953 0.0862 0.036 Uiso 1 1 calc R U . . .
N2 N 0.1788(4) 0.30778(17) 0.06791(17) 0.0266(9) Uani 1 1 d . . . . .
H2 H 0.1839 0.2734 0.0454 0.032 Uiso 1 1 calc R U . . .
N3 N -0.1019(5) 0.04248(18) 0.21868(19) 0.0355(10) Uani 1 1 d . . . . .
H3 H -0.0890 0.0388 0.1753 0.043 Uiso 1 1 calc R U . . .
C1 C -0.2211(5) 0.3471(2) 0.1287(2) 0.0329(12) Uani 1 1 d . . . . .
C2 C -0.1633(5) 0.3366(2) 0.0678(2) 0.0303(11) Uani 1 1 d . . . . .
H2A H -0.2117 0.3537 0.0358 0.036 Uiso 1 1 calc R U . . .
C3 C -0.1506(5) 0.2762(2) 0.0573(2) 0.0313(12) Uani 1 1 d . . . . .
C4 C -0.3430(5) 0.3193(3) 0.1339(3) 0.0457(15) Uani 1 1 d . . . . .
H4 H -0.3330 0.2809 0.1266 0.069 Uiso 1 1 calc R U . . .
H4A H -0.3756 0.3248 0.1735 0.069 Uiso 1 1 calc R U . . .
H4B H -0.3990 0.3343 0.1048 0.069 Uiso 1 1 calc R U . . .
C5 C -0.2379(6) 0.4072(3) 0.1401(3) 0.0439(15) Uani 1 1 d . . . . .
H5 H -0.1598 0.4254 0.1368 0.066 Uiso 1 1 calc R U . . .
H5A H -0.2941 0.4220 0.1110 0.066 Uiso 1 1 calc R U . . .
H5B H -0.2707 0.4125 0.1798 0.066 Uiso 1 1 calc R U . . .
C6 C 0.2925(4) 0.2605(2) 0.1449(2) 0.0289(10) Uani 1 1 d . . . . .
C7 C 0.2811(5) 0.3134(2) 0.1094(2) 0.0305(11) Uani 1 1 d . . . . .
H7 H 0.3576 0.3211 0.0876 0.037 Uiso 1 1 calc R U . . .
C8 C 0.2486(5) 0.3598(2) 0.1495(2) 0.0342(12) Uani 1 1 d . . . . .
C9 C 0.3733(5) 0.2685(3) 0.1991(2) 0.0431(14) Uani 1 1 d . . . . .
H9 H 0.3409 0.2977 0.2232 0.065 Uiso 1 1 calc R U . . .
H9A H 0.3750 0.2355 0.2223 0.065 Uiso 1 1 calc R U . . .
H9B H 0.4554 0.2775 0.1864 0.065 Uiso 1 1 calc R U . . .
C10 C 0.3429(5) 0.2152(3) 0.1075(3) 0.0408(13) Uani 1 1 d . . . . .
H10 H 0.2914 0.2100 0.0729 0.061 Uiso 1 1 calc R U . . .
H10A H 0.4250 0.2242 0.0949 0.061 Uiso 1 1 calc R U . . .
H10B H 0.3447 0.1822 0.1308 0.061 Uiso 1 1 calc R U . . .
C11 C 0.0307(5) 0.3566(2) 0.0120(2) 0.0334(11) Uani 1 1 d . . . . .
H11 H 0.0075 0.3245 -0.0109 0.040 Uiso 1 1 calc R U . . .
H11A H 0.0128 0.3888 -0.0119 0.040 Uiso 1 1 calc R U . . .
C12 C 0.1624(5) 0.3546(2) 0.0273(2) 0.0340(12) Uani 1 1 d . . . . .
H12 H 0.1875 0.3882 0.0470 0.041 Uiso 1 1 calc R U . . .
H12A H 0.2117 0.3499 -0.0088 0.041 Uiso 1 1 calc R U . . .
C13 C -0.2479(5) 0.1102(2) 0.1884(2) 0.0372(13) Uani 1 1 d . . . . .
C14 C -0.2243(6) 0.0638(2) 0.2306(2) 0.0385(13) Uani 1 1 d . . . . .
H14 H -0.2862 0.0351 0.2249 0.046 Uiso 1 1 calc R U . . .
C15 C -0.3666(5) 0.1377(3) 0.2024(3) 0.0538(17) Uani 1 1 d . . . . .
H15 H -0.3795 0.1672 0.1747 0.081 Uiso 1 1 calc R U . . .
H15A H -0.4328 0.1118 0.1988 0.081 Uiso 1 1 calc R U . . .
H15B H -0.3642 0.1517 0.2426 0.081 Uiso 1 1 calc R U . . .
C16 C -0.2485(6) 0.0915(3) 0.1233(3) 0.0504(16) Uani 1 1 d . . . . .
H16 H -0.1718 0.0737 0.1142 0.076 Uiso 1 1 calc R U . . .
H16A H -0.3153 0.0663 0.1171 0.076 Uiso 1 1 calc R U . . .
H16B H -0.2588 0.1226 0.0974 0.076 Uiso 1 1 calc R U . . .
C17 C -0.2226(5) 0.0819(2) 0.2949(2) 0.0361(12) Uani 1 1 d . . . . .
C18 C -0.0681(6) -0.0086(2) 0.2493(3) 0.0492(15) Uani 1 1 d . . . . .
H18 H -0.0989 -0.0400 0.2274 0.059 Uiso 1 1 calc R U . . .
H18A H -0.1014 -0.0093 0.2898 0.059 Uiso 1 1 calc R U . . .
O7 O 0.0265(6) 0.4728(2) 0.0936(2) 0.0816(19) Uani 1 1 d . . . . .
O8 O 0.1680(16) 0.0000 0.0000 0.178(7) Uani 1 2 d S T P . .
O9 O 0.0427(6) 0.0214(2) 0.6114(3) 0.095(2) Uani 1 1 d . . . . .
O10 O 0.3630(8) 0.0463(2) 0.0631(3) 0.103(3) Uani 1 1 d . . . . .
O11A O 0.0910(13) 0.0000 0.5000 0.184(7) Uani 1 2 d S T P A 1
O11B O 0.1800(14) 0.5000 0.0000 0.131(4) Uani 1 2 d S T P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O3 2.514(3) 4 ?
Cd1 O3 2.514(3) . ?
Cd1 Br1 2.5177(9) . ?
Cd1 S1 2.5324(13) . ?
Cd1 S1 2.5324(13) 4 ?
Cd2 Br2 2.5102(7) . ?
Cd2 O1 2.521(3) . ?
Cd2 S3 2.5305(12) . ?
Cd2 S2 2.5475(13) . ?
Cd2 O5 2.552(3) 4 ?
Co1 O1 1.908(3) . ?
Co1 O3 1.921(3) . ?
Co1 N1 1.950(4) . ?
Co1 N2 1.952(4) . ?
Co1 S2 2.2280(14) . ?
Co1 S1 2.2471(14) . ?
Co2 O5 1.913(3) 4 ?
Co2 O5 1.913(3) . ?
Co2 N3 1.943(5) . ?
Co2 N3 1.943(5) 4 ?
Co2 S3 2.2656(13) . ?
Co2 S3 2.2656(13) 4 ?
S1 C1 1.872(5) . ?
S2 C6 1.873(5) . ?
S3 C13 1.873(6) . ?
O1 C3 1.309(6) . ?
O2 C3 1.217(6) . ?
O3 C8 1.314(6) . ?
O4 C8 1.218(7) . ?
O5 C17 1.319(7) . ?
O5 Cd2 2.552(3) 4 ?
O6 C17 1.215(7) . ?
N1 C2 1.489(7) . ?
N1 C11 1.504(6) . ?
N1 H1 1.0000 . ?
N2 C7 1.480(6) . ?
N2 C12 1.502(7) . ?
N2 H2 1.0000 . ?
N3 C14 1.481(8) . ?
N3 C18 1.500(7) . ?
N3 H3 1.0000 . ?
C1 C4 1.523(8) . ?
C1 C5 1.533(8) . ?
C1 C2 1.545(7) . ?
C2 C3 1.534(8) . ?
C2 H2A 1.0000 . ?
C4 H4 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C5 H5 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C6 C10 1.519(8) . ?
C6 C9 1.535(7) . ?
C6 C7 1.551(7) . ?
C7 C8 1.518(8) . ?
C7 H7 1.0000 . ?
C9 H9 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C10 H10 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C11 C12 1.500(8) . ?
C11 H11 0.9900 . ?
C11 H11A 0.9900 . ?
C12 H12 0.9900 . ?
C12 H12A 0.9900 . ?
C13 C15 1.515(9) . ?
C13 C14 1.526(9) . ?
C13 C16 1.552(8) . ?
C14 C17 1.526(8) . ?
C14 H14 1.0000 . ?
C15 H15 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C16 H16 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C18 C18 1.507(14) 4 ?
C18 H18 0.9900 . ?
C18 H18A 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Cd1 O3 161.58(16) 4 . ?
O3 Cd1 Br1 99.21(8) 4 . ?
O3 Cd1 Br1 99.21(8) . . ?
O3 Cd1 S1 94.52(8) 4 . ?
O3 Cd1 S1 73.94(8) . . ?
Br1 Cd1 S1 128.17(3) . . ?
O3 Cd1 S1 73.94(8) 4 4 ?
O3 Cd1 S1 94.52(8) . 4 ?
Br1 Cd1 S1 128.17(3) . 4 ?
S1 Cd1 S1 103.65(6) . 4 ?
Br2 Cd2 O1 92.91(8) . . ?
Br2 Cd2 S3 132.32(4) . . ?
O1 Cd2 S3 98.61(8) . . ?
Br2 Cd2 S2 135.63(3) . . ?
O1 Cd2 S2 72.63(8) . . ?
S3 Cd2 S2 91.79(4) . . ?
Br2 Cd2 O5 103.15(8) . 4 ?
O1 Cd2 O5 163.47(11) . 4 ?
S3 Cd2 O5 73.53(8) . 4 ?
S2 Cd2 O5 92.79(9) . 4 ?
O1 Co1 O3 176.71(15) . . ?
O1 Co1 N1 83.14(16) . . ?
O3 Co1 N1 93.97(16) . . ?
O1 Co1 N2 94.96(16) . . ?
O3 Co1 N2 83.34(17) . . ?
N1 Co1 N2 88.08(17) . . ?
O1 Co1 S2 92.73(11) . . ?
O3 Co1 S2 90.01(11) . . ?
N1 Co1 S2 173.54(13) . . ?
N2 Co1 S2 87.33(13) . . ?
O1 Co1 S1 88.39(11) . . ?
O3 Co1 S1 93.12(11) . . ?
N1 Co1 S1 88.63(13) . . ?
N2 Co1 S1 174.99(13) . . ?
S2 Co1 S1 96.25(5) . . ?
O5 Co2 O5 177.7(2) 4 . ?
O5 Co2 N3 95.65(18) 4 . ?
O5 Co2 N3 82.67(17) . . ?
O5 Co2 N3 82.67(17) 4 4 ?
O5 Co2 N3 95.65(18) . 4 ?
N3 Co2 N3 86.7(3) . 4 ?
O5 Co2 S3 93.07(11) 4 . ?
O5 Co2 S3 88.43(12) . . ?
N3 Co2 S3 87.55(15) . . ?
N3 Co2 S3 172.46(14) 4 . ?
O5 Co2 S3 88.43(12) 4 4 ?
O5 Co2 S3 93.07(11) . 4 ?
N3 Co2 S3 172.47(14) . 4 ?
N3 Co2 S3 87.56(15) 4 4 ?
S3 Co2 S3 98.58(7) . 4 ?
C1 S1 Co1 95.92(18) . . ?
C1 S1 Cd1 116.62(19) . . ?
Co1 S1 Cd1 91.59(5) . . ?
C6 S2 Co1 96.41(17) . . ?
C6 S2 Cd2 115.67(17) . . ?
Co1 S2 Cd2 92.69(4) . . ?
C13 S3 Co2 96.2(2) . . ?
C13 S3 Cd2 115.23(18) . . ?
Co2 S3 Cd2 92.28(4) . . ?
C3 O1 Co1 112.4(3) . . ?
C3 O1 Cd2 138.7(3) . . ?
Co1 O1 Cd2 101.94(14) . . ?
C8 O3 Co1 112.7(3) . . ?
C8 O3 Cd1 138.2(3) . . ?
Co1 O3 Cd1 100.53(14) . . ?
C17 O5 Co2 112.0(3) . . ?
C17 O5 Cd2 137.4(3) . 4 ?
Co2 O5 Cd2 100.74(14) . 4 ?
C2 N1 C11 116.3(4) . . ?
C2 N1 Co1 101.1(3) . . ?
C11 N1 Co1 106.3(3) . . ?
C2 N1 H1 110.9 . . ?
C11 N1 H1 110.9 . . ?
Co1 N1 H1 110.9 . . ?
C7 N2 C12 114.2(4) . . ?
C7 N2 Co1 101.5(3) . . ?
C12 N2 Co1 107.0(3) . . ?
C7 N2 H2 111.2 . . ?
C12 N2 H2 111.2 . . ?
Co1 N2 H2 111.2 . . ?
C14 N3 C18 116.7(5) . . ?
C14 N3 Co2 101.7(3) . . ?
C18 N3 Co2 107.6(4) . . ?
C14 N3 H3 110.1 . . ?
C18 N3 H3 110.1 . . ?
Co2 N3 H3 110.1 . . ?
C4 C1 C5 109.0(5) . . ?
C4 C1 C2 111.0(5) . . ?
C5 C1 C2 111.6(5) . . ?
C4 C1 S1 107.5(4) . . ?
C5 C1 S1 112.2(4) . . ?
C2 C1 S1 105.4(3) . . ?
N1 C2 C3 106.1(4) . . ?
N1 C2 C1 107.8(4) . . ?
C3 C2 C1 110.2(4) . . ?
N1 C2 H2A 110.9 . . ?
C3 C2 H2A 110.9 . . ?
C1 C2 H2A 110.9 . . ?
O2 C3 O1 123.8(5) . . ?
O2 C3 C2 122.9(5) . . ?
O1 C3 C2 113.3(4) . . ?
C1 C4 H4 109.5 . . ?
C1 C4 H4A 109.5 . . ?
H4 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C5 H5 109.5 . . ?
C1 C5 H5A 109.5 . . ?
H5 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
H5 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C10 C6 C9 109.3(5) . . ?
C10 C6 C7 112.0(4) . . ?
C9 C6 C7 110.6(4) . . ?
C10 C6 S2 111.4(4) . . ?
C9 C6 S2 106.9(3) . . ?
C7 C6 S2 106.4(3) . . ?
N2 C7 C8 105.8(4) . . ?
N2 C7 C6 108.2(4) . . ?
C8 C7 C6 111.0(4) . . ?
N2 C7 H7 110.6 . . ?
C8 C7 H7 110.6 . . ?
C6 C7 H7 110.6 . . ?
O4 C8 O3 124.1(5) . . ?
O4 C8 C7 123.0(5) . . ?
O3 C8 C7 112.9(4) . . ?
C6 C9 H9 109.5 . . ?
C6 C9 H9A 109.5 . . ?
H9 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C10 H10 109.5 . . ?
C6 C10 H10A 109.5 . . ?
H10 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
H10 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C12 C11 N1 107.1(4) . . ?
C12 C11 H11 110.3 . . ?
N1 C11 H11 110.3 . . ?
C12 C11 H11A 110.3 . . ?
N1 C11 H11A 110.3 . . ?
H11 C11 H11A 108.5 . . ?
C11 C12 N2 106.5(4) . . ?
C11 C12 H12 110.4 . . ?
N2 C12 H12 110.4 . . ?
C11 C12 H12A 110.4 . . ?
N2 C12 H12A 110.4 . . ?
H12 C12 H12A 108.6 . . ?
C15 C13 C14 111.1(5) . . ?
C15 C13 C16 109.4(5) . . ?
C14 C13 C16 111.8(5) . . ?
C15 C13 S3 108.9(4) . . ?
C14 C13 S3 104.4(4) . . ?
C16 C13 S3 111.2(4) . . ?
N3 C14 C13 108.3(4) . . ?
N3 C14 C17 105.7(5) . . ?
C13 C14 C17 112.2(5) . . ?
N3 C14 H14 110.2 . . ?
C13 C14 H14 110.2 . . ?
C17 C14 H14 110.2 . . ?
C13 C15 H15 109.5 . . ?
C13 C15 H15A 109.5 . . ?
H15 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C16 H16 109.5 . . ?
C13 C16 H16A 109.5 . . ?
H16 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O6 C17 O5 123.9(5) . . ?
O6 C17 C14 122.8(5) . . ?
O5 C17 C14 113.3(5) . . ?
N3 C18 C18 105.0(4) . 4 ?
N3 C18 H18 110.7 . . ?
C18 C18 H18 110.7 4 . ?
N3 C18 H18A 110.7 . . ?
C18 C18 H18A 110.7 4 . ?
H18 C18 H18A 108.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 S1 C1 C4 134.7(4) . . . . ?
Cd1 S1 C1 C4 -130.5(4) . . . . ?
Co1 S1 C1 C5 -105.4(4) . . . . ?
Cd1 S1 C1 C5 -10.6(5) . . . . ?
Co1 S1 C1 C2 16.3(4) . . . . ?
Cd1 S1 C1 C2 111.1(3) . . . . ?
C11 N1 C2 C3 67.2(5) . . . . ?
Co1 N1 C2 C3 -47.4(4) . . . . ?
C11 N1 C2 C1 -174.7(4) . . . . ?
Co1 N1 C2 C1 70.7(4) . . . . ?
C4 C1 C2 N1 -172.2(4) . . . . ?
C5 C1 C2 N1 66.0(5) . . . . ?
S1 C1 C2 N1 -56.1(4) . . . . ?
C4 C1 C2 C3 -56.8(6) . . . . ?
C5 C1 C2 C3 -178.6(4) . . . . ?
S1 C1 C2 C3 59.3(5) . . . . ?
Co1 O1 C3 O2 -172.1(4) . . . . ?
Cd2 O1 C3 O2 -28.2(8) . . . . ?
Co1 O1 C3 C2 6.2(5) . . . . ?
Cd2 O1 C3 C2 150.1(3) . . . . ?
N1 C2 C3 O2 -152.7(5) . . . . ?
C1 C2 C3 O2 90.9(6) . . . . ?
N1 C2 C3 O1 29.0(5) . . . . ?
C1 C2 C3 O1 -87.4(5) . . . . ?
Co1 S2 C6 C10 -113.7(4) . . . . ?
Cd2 S2 C6 C10 -17.6(4) . . . . ?
Co1 S2 C6 C9 126.9(4) . . . . ?
Cd2 S2 C6 C9 -137.0(3) . . . . ?
Co1 S2 C6 C7 8.6(3) . . . . ?
Cd2 S2 C6 C7 104.7(3) . . . . ?
C12 N2 C7 C8 65.3(5) . . . . ?
Co1 N2 C7 C8 -49.4(4) . . . . ?
C12 N2 C7 C6 -175.7(4) . . . . ?
Co1 N2 C7 C6 69.6(4) . . . . ?
C10 C6 C7 N2 72.7(5) . . . . ?
C9 C6 C7 N2 -165.0(4) . . . . ?
S2 C6 C7 N2 -49.2(4) . . . . ?
C10 C6 C7 C8 -171.6(4) . . . . ?
C9 C6 C7 C8 -49.3(6) . . . . ?
S2 C6 C7 C8 66.5(5) . . . . ?
Co1 O3 C8 O4 176.8(5) . . . . ?
Cd1 O3 C8 O4 -43.2(9) . . . . ?
Co1 O3 C8 C7 -3.1(6) . . . . ?
Cd1 O3 C8 C7 136.9(4) . . . . ?
N2 C7 C8 O4 -143.5(6) . . . . ?
C6 C7 C8 O4 99.3(7) . . . . ?
N2 C7 C8 O3 36.3(6) . . . . ?
C6 C7 C8 O3 -80.9(6) . . . . ?
C2 N1 C11 C12 -153.5(4) . . . . ?
Co1 N1 C11 C12 -41.9(5) . . . . ?
N1 C11 C12 N2 54.7(5) . . . . ?
C7 N2 C12 C11 -151.9(4) . . . . ?
Co1 N2 C12 C11 -40.5(4) . . . . ?
Co2 S3 C13 C15 135.8(4) . . . . ?
Cd2 S3 C13 C15 -128.7(4) . . . . ?
Co2 S3 C13 C14 17.1(4) . . . . ?
Cd2 S3 C13 C14 112.5(3) . . . . ?
Co2 S3 C13 C16 -103.6(4) . . . . ?
Cd2 S3 C13 C16 -8.1(5) . . . . ?
C18 N3 C14 C13 -171.2(5) . . . . ?
Co2 N3 C14 C13 72.1(4) . . . . ?
C18 N3 C14 C17 68.4(6) . . . . ?
Co2 N3 C14 C17 -48.4(4) . . . . ?
C15 C13 C14 N3 -174.2(5) . . . . ?
C16 C13 C14 N3 63.3(6) . . . . ?
S3 C13 C14 N3 -57.0(5) . . . . ?
C15 C13 C14 C17 -57.9(6) . . . . ?
C16 C13 C14 C17 179.6(5) . . . . ?
S3 C13 C14 C17 59.3(5) . . . . ?
Co2 O5 C17 O6 -171.7(5) . . . . ?
Cd2 O5 C17 O6 -34.2(9) 4 . . . ?
Co2 O5 C17 C14 5.9(6) . . . . ?
Cd2 O5 C17 C14 143.4(4) 4 . . . ?
N3 C14 C17 O6 -152.9(6) . . . . ?
C13 C14 C17 O6 89.2(7) . . . . ?
N3 C14 C17 O5 29.5(6) . . . . ?
C13 C14 C17 O5 -88.4(6) . . . . ?
C14 N3 C18 C18 -157.0(6) . . . 4 ?
Co2 N3 C18 C18 -43.6(7) . . . 4 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O7 1.00 2.07 2.998(6) 154.0 .
N2 H2 O2 1.00 2.11 2.896(5) 133.7 7
N3 H3 O9 1.00 2.15 2.984(7) 139.6 2_554
C4 H4 O2 0.98 2.54 3.140(8) 119.6 .
C5 H5 O7 0.98 2.57 3.516(9) 161.8 .
C11 H11A O10 0.99 2.59 3.496(8) 151.7 7_455
C14 H14 Br1 1.00 2.81 3.744(6) 155.4 5_445
C15 H15B O6 0.98 2.60 3.159(8) 116.4 .
C18 H18 O4 0.99 2.34 3.329(7) 174.3 5_445
N1 H1 O7 1.00 2.07 2.998(6) 154.0 .
N2 H2 O2 1.00 2.11 2.896(5) 133.7 7

_refine_diff_density_max         0.722
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.087

####################################################################### 
# 
# 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_D3L3-Br
_database_code_depnum_ccdc_archive 'CCDC 1879444'
_audit_update_record             
;
2018-11-16 deposited with the CCDC.
2018-12-17 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         'C72 H120 Br6 Cd6 Co6 N12 O30 S12, 12(O)'
_chemical_formula_sum            'C72 H120 Br6 Cd6 Co6 N12 O42 S12'
_chemical_formula_weight         3717.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cd Cd -0.8075 1.2024 '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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   34.015(13)
_cell_length_b                   34.015(13)
_cell_length_c                   8.9339(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     8952(7)
_cell_formula_units_Z            3
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    10588
_cell_measurement_theta_min      3.17
_cell_measurement_theta_max      27.76

_exptl_crystal_description       'hexagonal plate'
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.069
_exptl_crystal_F_000             5472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    4.156
_shelx_estimated_absorpt_T_min   0.681
_shelx_estimated_absorpt_T_max   0.921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6579
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rigaku FR-E SuperBright'
_diffrn_measurement_device_type  'Rigaku R-AXIS VII'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            23779
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.169
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4553
_reflns_number_gt                3866
_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       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury 3.10'
_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)+(0.0343P)²+82.6196P] 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         4553
_refine_ls_number_parameters     235
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0575
_refine_ls_wR_factor_ref         0.1089
_refine_ls_wR_factor_gt          0.1036
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_restrained_S_all      1.165
_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
Cd1 Cd 0.10712(2) 0.22448(2) 0.07227(5) 0.03403(13) Uani 1 1 d . . . . .
Co1 Co -0.01050(2) 0.18016(2) 0.12455(8) 0.02529(17) Uani 1 1 d . . . . .
Br1 Br 0.11886(2) 0.26285(2) 0.33961(8) 0.0502(2) Uani 1 1 d . . . . .
S1 S 0.03115(4) 0.14901(4) 0.05360(15) 0.0275(3) Uani 1 1 d . . . . .
S2 S -0.04106(4) 0.18175(4) -0.09282(16) 0.0310(3) Uani 1 1 d . . . . .
O1 O -0.06159(12) 0.12302(12) 0.1735(4) 0.0313(8) Uani 1 1 d . . . . .
O2 O -0.08335(14) 0.06716(14) 0.3385(5) 0.0462(11) Uani 1 1 d . . . . .
O3 O 0.03958(12) 0.23907(12) 0.0833(5) 0.0360(9) Uani 1 1 d . . . . .
O4 O 0.05517(17) 0.31035(15) 0.0567(8) 0.090(2) Uani 1 1 d . . . . .
O5 O 0.12268(16) 0.27397(15) -0.1122(5) 0.0542(12) Uani 1 1 d . . . . .
N1 N 0.00842(16) 0.17613(15) 0.3255(5) 0.0317(10) Uani 1 1 d . . . . .
H1 H 0.0420 0.1958 0.3366 0.038 Uiso 1 1 calc R U . . .
N2 N -0.03660(17) 0.21477(17) 0.2055(6) 0.0407(12) Uani 1 1 d . . . . .
H2 H -0.0705 0.1961 0.2109 0.049 Uiso 1 1 calc R U . . .
C1 C 0.02436(18) 0.11713(18) 0.2291(6) 0.0297(12) Uani 1 1 d . . . . .
C2 C -0.00509(18) 0.12745(19) 0.3348(6) 0.0328(12) Uani 1 1 d . . . . .
H2A H -0.0027 0.1189 0.4401 0.039 Uiso 1 1 calc R U . . .
C3 C -0.05440(19) 0.1023(2) 0.2821(6) 0.0352(13) Uani 1 1 d . . . . .
C4 C 0.0704(2) 0.1309(2) 0.2980(7) 0.0391(14) Uani 1 1 d . . . . .
H4 H 0.0860 0.1633 0.3228 0.059 Uiso 1 1 calc R U . . .
H4A H 0.0661 0.1132 0.3892 0.059 Uiso 1 1 calc R U . . .
H4B H 0.0887 0.1251 0.2263 0.059 Uiso 1 1 calc R U . . .
C5 C 0.0006(2) 0.06660(19) 0.1912(7) 0.0416(14) Uani 1 1 d . . . . .
H5 H -0.0291 0.0573 0.1468 0.062 Uiso 1 1 calc R U . . .
H5A H 0.0191 0.0610 0.1198 0.062 Uiso 1 1 calc R U . . .
H5B H -0.0035 0.0491 0.2828 0.062 Uiso 1 1 calc R U . . .
C6 C -0.04646(18) 0.23299(18) -0.0527(7) 0.0371(14) Uani 1 1 d . . . . .
C7 C -0.02185(19) 0.25197(19) 0.0947(8) 0.0434(15) Uani 1 1 d . . . . .
H7 H -0.0279 0.2761 0.1331 0.052 Uiso 1 1 calc R U . . .
C8 C 0.0286(2) 0.2703(2) 0.0778(9) 0.0499(17) Uani 1 1 d . . . . .
C9 C -0.09555(19) 0.2216(2) -0.0429(8) 0.0441(15) Uani 1 1 d . . . . .
H9 H -0.1106 0.2095 -0.1391 0.066 Uiso 1 1 calc R U . . .
H9A H -0.1111 0.1989 0.0356 0.066 Uiso 1 1 calc R U . . .
H9B H -0.0967 0.2492 -0.0188 0.066 Uiso 1 1 calc R U . . .
C10 C -0.0230(2) 0.2670(2) -0.1800(8) 0.0565(19) Uani 1 1 d . . . . .
H10 H 0.0087 0.2745 -0.1869 0.085 Uiso 1 1 calc R U . . .
H10A H -0.0385 0.2536 -0.2746 0.085 Uiso 1 1 calc R U . . .
H10B H -0.0243 0.2946 -0.1599 0.085 Uiso 1 1 calc R U . . .
C11 C -0.0160(2) 0.1909(2) 0.4305(7) 0.0482(17) Uani 1 1 d . . . . .
H11 H -0.0474 0.1659 0.4476 0.058 Uiso 1 1 calc R U . . .
H11A H -0.0001 0.2001 0.5281 0.058 Uiso 1 1 calc R U . . .
C12 C -0.0161(3) 0.2300(3) 0.3575(8) 0.0557(19) Uani 1 1 d . . . . .
H12 H 0.0152 0.2559 0.3489 0.067 Uiso 1 1 calc R U . . .
H12A H -0.0342 0.2398 0.4173 0.067 Uiso 1 1 calc R U . . .
O6 O 0.1438(2) 0.3550(2) 0.0328(6) 0.0760(16) Uani 1 1 d . . . . .
O7 O 0.0561(2) 0.2231(2) 0.7097(7) 0.100(2) Uani 1 1 d . . . . .


_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
Cd1 O5 2.222(4) . ?
Cd1 S2 2.5738(17) 11 ?
Cd1 S1 2.5811(17) . ?
Cd1 O3 2.584(4) . ?
Cd1 Br1 2.6544(9) . ?
Co1 O1 1.900(4) . ?
Co1 O3 1.908(4) . ?
Co1 N2 1.935(5) . ?
Co1 N1 1.935(4) . ?
Co1 S2 2.2160(16) . ?
Co1 S1 2.2434(16) . ?
S1 C1 1.854(5) . ?
S2 C6 1.876(6) . ?
S2 Cd1 2.5737(17) 12 ?
O1 C3 1.292(7) . ?
O2 C3 1.215(7) . ?
O3 C8 1.292(7) . ?
O4 C8 1.214(7) . ?
N1 C2 1.483(7) . ?
N1 C11 1.496(7) . ?
N1 H1 1.0000 . ?
N2 C7 1.483(8) . ?
N2 C12 1.496(8) . ?
N2 H2 1.0000 . ?
C1 C4 1.521(7) . ?
C1 C5 1.528(8) . ?
C1 C2 1.540(8) . ?
C2 C3 1.527(8) . ?
C2 H2A 1.0000 . ?
C4 H4 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C5 H5 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C6 C9 1.517(8) . ?
C6 C7 1.520(9) . ?
C6 C10 1.530(8) . ?
C7 C8 1.512(8) . ?
C7 H7 1.0000 . ?
C9 H9 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C10 H10 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C11 C12 1.483(10) . ?
C11 H11 0.9900 . ?
C11 H11A 0.9900 . ?
C12 H12 0.9900 . ?
C12 H12A 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Cd1 S2 101.87(13) . 11 ?
O5 Cd1 S1 116.50(13) . . ?
S2 Cd1 S1 119.39(4) 11 . ?
O5 Cd1 O3 77.33(15) . . ?
S2 Cd1 O3 169.45(9) 11 . ?
S1 Cd1 O3 69.47(8) . . ?
O5 Cd1 Br1 112.00(13) . . ?
S2 Cd1 Br1 92.24(4) 11 . ?
S1 Cd1 Br1 112.14(4) . . ?
O3 Cd1 Br1 78.51(9) . . ?
O1 Co1 O3 176.76(17) . . ?
O1 Co1 N2 94.20(19) . . ?
O3 Co1 N2 82.72(19) . . ?
O1 Co1 N1 83.13(18) . . ?
O3 Co1 N1 95.72(18) . . ?
N2 Co1 N1 88.1(2) . . ?
O1 Co1 S2 91.53(12) . . ?
O3 Co1 S2 89.34(13) . . ?
N2 Co1 S2 87.08(16) . . ?
N1 Co1 S2 172.50(14) . . ?
O1 Co1 S1 93.01(12) . . ?
O3 Co1 S1 89.91(12) . . ?
N2 Co1 S1 169.55(16) . . ?
N1 Co1 S1 85.29(14) . . ?
S2 Co1 S1 100.29(6) . . ?
C1 S1 Co1 96.54(18) . . ?
C1 S1 Cd1 107.28(18) . . ?
Co1 S1 Cd1 93.83(5) . . ?
C6 S2 Co1 96.9(2) . . ?
C6 S2 Cd1 112.57(18) . 12 ?
Co1 S2 Cd1 99.64(5) . 12 ?
C3 O1 Co1 113.9(3) . . ?
C8 O3 Co1 113.5(4) . . ?
C8 O3 Cd1 143.8(4) . . ?
Co1 O3 Cd1 102.61(15) . . ?
C2 N1 C11 115.2(5) . . ?
C2 N1 Co1 101.7(3) . . ?
C11 N1 Co1 107.3(4) . . ?
C2 N1 H1 110.7 . . ?
C11 N1 H1 110.7 . . ?
Co1 N1 H1 110.7 . . ?
C7 N2 C12 114.2(5) . . ?
C7 N2 Co1 102.0(4) . . ?
C12 N2 Co1 105.9(4) . . ?
C7 N2 H2 111.4 . . ?
C12 N2 H2 111.4 . . ?
Co1 N2 H2 111.4 . . ?
C4 C1 C5 108.7(5) . . ?
C4 C1 C2 111.6(5) . . ?
C5 C1 C2 110.7(5) . . ?
C4 C1 S1 110.7(4) . . ?
C5 C1 S1 108.2(4) . . ?
C2 C1 S1 106.9(3) . . ?
N1 C2 C3 104.4(4) . . ?
N1 C2 C1 110.3(4) . . ?
C3 C2 C1 109.9(4) . . ?
N1 C2 H2A 110.7 . . ?
C3 C2 H2A 110.7 . . ?
C1 C2 H2A 110.7 . . ?
O2 C3 O1 124.5(5) . . ?
O2 C3 C2 123.1(5) . . ?
O1 C3 C2 112.4(5) . . ?
C1 C4 H4 109.5 . . ?
C1 C4 H4A 109.5 . . ?
H4 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C5 H5 109.5 . . ?
C1 C5 H5A 109.5 . . ?
H5 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
H5 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C9 C6 C7 111.1(5) . . ?
C9 C6 C10 109.0(5) . . ?
C7 C6 C10 110.8(5) . . ?
C9 C6 S2 112.4(4) . . ?
C7 C6 S2 105.7(4) . . ?
C10 C6 S2 107.7(4) . . ?
N2 C7 C8 104.4(5) . . ?
N2 C7 C6 109.6(5) . . ?
C8 C7 C6 111.0(6) . . ?
N2 C7 H7 110.5 . . ?
C8 C7 H7 110.5 . . ?
C6 C7 H7 110.5 . . ?
O4 C8 O3 124.7(6) . . ?
O4 C8 C7 122.2(6) . . ?
O3 C8 C7 113.0(5) . . ?
C6 C9 H9 109.5 . . ?
C6 C9 H9A 109.5 . . ?
H9 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C10 H10 109.5 . . ?
C6 C10 H10A 109.5 . . ?
H10 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
H10 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C12 C11 N1 106.0(5) . . ?
C12 C11 H11 110.5 . . ?
N1 C11 H11 110.5 . . ?
C12 C11 H11A 110.5 . . ?
N1 C11 H11A 110.5 . . ?
H11 C11 H11A 108.7 . . ?
C11 C12 N2 107.4(5) . . ?
C11 C12 H12 110.2 . . ?
N2 C12 H12 110.2 . . ?
C11 C12 H12A 110.2 . . ?
N2 C12 H12A 110.2 . . ?
H12 C12 H12A 108.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 S1 C1 C4 -122.2(4) . . . . ?
Cd1 S1 C1 C4 -26.1(4) . . . . ?
Co1 S1 C1 C5 118.8(4) . . . . ?
Cd1 S1 C1 C5 -145.1(3) . . . . ?
Co1 S1 C1 C2 -0.5(4) . . . . ?
Cd1 S1 C1 C2 95.6(3) . . . . ?
C11 N1 C2 C3 65.6(6) . . . . ?
Co1 N1 C2 C3 -50.1(4) . . . . ?
C11 N1 C2 C1 -176.4(4) . . . . ?
Co1 N1 C2 C1 67.9(4) . . . . ?
C4 C1 C2 N1 80.4(5) . . . . ?
C5 C1 C2 N1 -158.4(4) . . . . ?
S1 C1 C2 N1 -40.8(5) . . . . ?
C4 C1 C2 C3 -165.1(5) . . . . ?
C5 C1 C2 C3 -43.8(6) . . . . ?
S1 C1 C2 C3 73.7(5) . . . . ?
Co1 O1 C3 O2 174.1(5) . . . . ?
Co1 O1 C3 C2 -4.9(6) . . . . ?
N1 C2 C3 O2 -141.2(6) . . . . ?
C1 C2 C3 O2 100.5(6) . . . . ?
N1 C2 C3 O1 37.8(6) . . . . ?
C1 C2 C3 O1 -80.5(6) . . . . ?
Co1 S2 C6 C9 -113.6(4) . . . . ?
Cd1 S2 C6 C9 -10.1(5) 12 . . . ?
Co1 S2 C6 C7 7.8(4) . . . . ?
Cd1 S2 C6 C7 111.3(4) 12 . . . ?
Co1 S2 C6 C10 126.3(4) . . . . ?
Cd1 S2 C6 C10 -130.3(4) 12 . . . ?
C12 N2 C7 C8 63.8(6) . . . . ?
Co1 N2 C7 C8 -50.0(5) . . . . ?
C12 N2 C7 C6 -177.2(5) . . . . ?
Co1 N2 C7 C6 69.1(5) . . . . ?
C9 C6 C7 N2 74.4(6) . . . . ?
C10 C6 C7 N2 -164.3(5) . . . . ?
S2 C6 C7 N2 -47.9(5) . . . . ?
C9 C6 C7 C8 -170.8(5) . . . . ?
C10 C6 C7 C8 -49.4(6) . . . . ?
S2 C6 C7 C8 67.0(5) . . . . ?
Co1 O3 C8 O4 178.1(7) . . . . ?
Cd1 O3 C8 O4 2.6(13) . . . . ?
Co1 O3 C8 C7 -4.0(7) . . . . ?
Cd1 O3 C8 C7 -179.5(4) . . . . ?
N2 C7 C8 O4 -145.1(7) . . . . ?
C6 C7 C8 O4 96.8(8) . . . . ?
N2 C7 C8 O3 37.0(7) . . . . ?
C6 C7 C8 O3 -81.1(7) . . . . ?
C2 N1 C11 C12 -152.3(5) . . . . ?
Co1 N1 C11 C12 -39.9(6) . . . . ?
N1 C11 C12 N2 54.9(7) . . . . ?
C7 N2 C12 C11 -154.4(5) . . . . ?
Co1 N2 C12 C11 -43.0(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 Br1 1.00 2.46 3.428(5) 161.7 .
C9 H9A O5 0.98 2.35 3.234(8) 150.0 12
C10 H10 O4 0.98 2.61 3.130(9) 113.6 .
C12 H12A O4 0.99 2.44 3.268(8) 141.0 6_455
N1 H1 Br1 1.00 2.46 3.428(5) 161.7 .
N2 H2 O6 1.00 2.16 2.959(7) 135.7 6_455
C11 H11A O7 0.99 2.33 3.279(8) 161.4 .

_refine_diff_density_max         1.644
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.113

####################################################################### 
# 
# 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_D2L2-3
_database_code_depnum_ccdc_archive 'CCDC 1879441'
_audit_update_record             
;
2018-11-16 deposited with the CCDC.
2018-12-17 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         'C48 H80 Cd2 Co4 N8 O16 S8, 10(O)'
_chemical_formula_sum            'C48 H80 Cd2 Co4 N8 O26 S8'
_chemical_formula_weight         1902.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   14.7082(11)
_cell_length_b                   15.4846(12)
_cell_length_c                   15.6106(12)
_cell_angle_alpha                90
_cell_angle_beta                 99.087(7)
_cell_angle_gamma                90
_cell_volume                     3510.7(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    2270
_cell_measurement_theta_min      4.76
_cell_measurement_theta_max      27.27

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.799
_exptl_crystal_F_000             1928
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    1.838
_shelx_estimated_absorpt_T_min   0.770
_shelx_estimated_absorpt_T_max   0.947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7809
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rigaku FR-E SuperBright'
_diffrn_measurement_device_type  'Rigaku R-AXIS VII'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            27089
_diffrn_reflns_av_unetI/netI     0.0556
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.084
_diffrn_reflns_theta_max         27.593
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8102
_reflns_number_gt                6405
_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       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury 3.10'
_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)+(0.0656P)²+6.5900P] 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         8102
_refine_ls_number_parameters     635
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0588
_refine_ls_wR_factor_ref         0.1498
_refine_ls_wR_factor_gt          0.1361
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_restrained_S_all      1.127
_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
Cd1A Cd 0.19754(3) 0.51927(3) 0.53280(2) 0.02768(13) Uani 0.9 1 d . . P A 1
Co1A Co 0.03447(4) 0.65620(4) 0.62721(4) 0.01410(15) Uani 0.9 1 d . . P A 1
Co2A Co 0.35763(4) 0.66063(4) 0.44332(4) 0.01309(15) Uani 0.9 1 d . . P A 1
S1A S -0.09757(10) 0.61924(9) 0.54055(9) 0.0340(3) Uani 0.9 1 d . . P A 1
S2A S 0.10270(8) 0.52651(7) 0.65234(7) 0.0171(2) Uani 0.9 1 d . . P A 1
S3A S 0.28947(8) 0.53170(7) 0.41053(7) 0.0162(2) Uani 0.9 1 d . . P A 1
S4A S 0.48971(8) 0.61859(8) 0.52682(8) 0.0221(3) Uani 0.9 1 d . . P A 1
O1A O 0.0934(2) 0.6755(2) 0.5274(2) 0.0189(7) Uani 0.9 1 d . . P A 1
O2A O 0.0863(2) 0.7664(2) 0.4155(2) 0.0260(8) Uani 0.9 1 d . . P A 1
O3A O -0.0220(2) 0.6438(2) 0.7295(2) 0.0198(7) Uani 0.9 1 d . . P A 1
O4A O 0.0163(3) 0.6282(2) 0.8726(2) 0.0297(8) Uani 0.9 1 d . . P A 1
O5A O 0.4094(2) 0.65525(19) 0.3369(2) 0.0176(7) Uani 0.9 1 d . . P A 1
O6A O 0.3629(2) 0.6447(2) 0.1941(2) 0.0284(8) Uani 0.9 1 d . . P A 1
O7A O 0.3012(2) 0.6707(2) 0.5456(2) 0.0164(6) Uani 0.9 1 d . . P A 1
O8A O 0.3077(2) 0.7533(2) 0.6628(2) 0.0264(8) Uani 0.9 1 d . . P A 1
O9A O 0.3248(3) 0.4269(3) 0.5873(2) 0.0364(9) Uani 0.9 1 d . . P A 1
N1A N -0.0075(3) 0.7744(2) 0.6062(2) 0.0176(8) Uani 0.9 1 d . . P A 1
H1A H -0.0645 0.7853 0.6320 0.021 Uiso 0.9 1 calc R U P A 1
N2A N 0.1361(3) 0.7029(2) 0.7105(2) 0.0172(8) Uani 0.9 1 d . . P A 1
H2A H 0.1954 0.7001 0.6870 0.021 Uiso 0.9 1 calc R U P A 1
N3A N 0.2533(3) 0.7109(3) 0.3659(3) 0.0157(9) Uani 0.9 1 d . . P A 1
H3A H 0.1955 0.7056 0.3917 0.019 Uiso 0.9 1 calc R U P A 1
N4A N 0.3971(3) 0.7784(2) 0.4713(2) 0.0164(8) Uani 0.9 1 d . . P A 1
H4A H 0.4531 0.7926 0.4452 0.020 Uiso 0.9 1 calc R U P A 1
C1A C -0.1130(3) 0.7217(3) 0.4771(3) 0.0211(10) Uani 0.9 1 d . . P A 1
C2A C -0.0275(3) 0.7777(3) 0.5100(3) 0.0184(9) Uani 0.9 1 d . . P A 1
H5A H -0.0374 0.8387 0.4894 0.022 Uiso 0.9 1 calc R U P A 1
C3A C 0.0576(3) 0.7390(3) 0.4794(3) 0.0178(9) Uani 0.9 1 d . . P A 1
C4A C -0.1225(3) 0.7053(3) 0.3798(3) 0.0242(10) Uani 0.9 1 d . . P A 1
H6A H -0.0670 0.6763 0.3668 0.036 Uiso 0.9 1 calc R U P A 1
H7A H -0.1763 0.6685 0.3613 0.036 Uiso 0.9 1 calc R U P A 1
H8A H -0.1304 0.7604 0.3487 0.036 Uiso 0.9 1 calc R U P A 1
C5A C -0.2002(4) 0.7670(4) 0.4965(4) 0.0384(14) Uani 0.9 1 d . . P A 1
H9A H -0.1946 0.7779 0.5590 0.058 Uiso 0.9 1 calc R U P A 1
H10A H -0.2080 0.8220 0.4652 0.058 Uiso 0.9 1 calc R U P A 1
H11A H -0.2538 0.7301 0.4779 0.058 Uiso 0.9 1 calc R U P A 1
C6A C 0.1720(3) 0.5538(3) 0.7605(3) 0.0185(9) Uani 0.9 1 d . . P A 1
C7A C 0.1369(3) 0.6429(3) 0.7853(3) 0.0210(10) Uani 0.9 1 d . . P A 1
H12A H 0.1768 0.6662 0.8381 0.025 Uiso 0.9 1 calc R U P A 1
C8A C 0.0373(4) 0.6377(3) 0.7997(4) 0.0203(11) Uani 0.9 1 d . . P A 1
C9A C 0.1525(4) 0.4833(3) 0.8243(3) 0.0311(12) Uani 0.9 1 d . . P A 1
H13A H 0.0864 0.4819 0.8272 0.047 Uiso 0.9 1 calc R U P A 1
H14A H 0.1718 0.4271 0.8045 0.047 Uiso 0.9 1 calc R U P A 1
H15A H 0.1869 0.4958 0.8820 0.047 Uiso 0.9 1 calc R U P A 1
C10A C 0.2758(3) 0.5557(3) 0.7562(4) 0.0294(11) Uani 0.9 1 d . . P A 1
H16A H 0.2884 0.6007 0.7155 0.044 Uiso 0.9 1 calc R U P A 1
H17A H 0.3100 0.5682 0.8139 0.044 Uiso 0.9 1 calc R U P A 1
H18A H 0.2950 0.4995 0.7364 0.044 Uiso 0.9 1 calc R U P A 1
C11A C 0.0682(4) 0.8337(3) 0.6442(4) 0.0222(13) Uani 0.9 1 d . . P A 1
H19A H 0.0432 0.8915 0.6546 0.027 Uiso 0.9 1 calc R U P A 1
H20A H 0.1139 0.8400 0.6044 0.027 Uiso 0.9 1 calc R U P A 1
C12A C 0.1123(3) 0.7932(3) 0.7290(3) 0.0224(10) Uani 0.9 1 d . . P A 1
H21A H 0.1685 0.8256 0.7535 0.027 Uiso 0.9 1 calc R U P A 1
H22A H 0.0690 0.7944 0.7715 0.027 Uiso 0.9 1 calc R U P A 1
C13A C 0.2146(3) 0.5661(3) 0.3086(3) 0.0179(9) Uani 0.9 1 d . . P A 1
C14A C 0.2480(3) 0.6569(3) 0.2878(3) 0.0168(9) Uani 0.9 1 d . . P A 1
H23A H 0.2060 0.6832 0.2380 0.020 Uiso 0.9 1 calc R U P A 1
C15A C 0.3467(3) 0.6528(3) 0.2692(3) 0.0193(10) Uani 0.9 1 d . . P A 1
C16A C 0.2256(4) 0.5010(3) 0.2379(3) 0.0306(12) Uani 0.9 1 d . . P A 1
H24A H 0.2903 0.4985 0.2300 0.046 Uiso 0.9 1 calc R U P A 1
H25A H 0.2059 0.4438 0.2548 0.046 Uiso 0.9 1 calc R U P A 1
H26A H 0.1875 0.5186 0.1834 0.046 Uiso 0.9 1 calc R U P A 1
C17A C 0.1128(3) 0.5690(3) 0.3200(3) 0.0247(11) Uani 0.9 1 d . . P A 1
H27A H 0.1048 0.6107 0.3654 0.037 Uiso 0.9 1 calc R U P A 1
H28A H 0.0751 0.5864 0.2653 0.037 Uiso 0.9 1 calc R U P A 1
H29A H 0.0935 0.5116 0.3367 0.037 Uiso 0.9 1 calc R U P A 1
C18A C 0.5070(3) 0.7195(3) 0.5919(3) 0.0199(10) Uani 0.9 1 d . . P A 1
C19A C 0.4198(3) 0.7752(3) 0.5674(3) 0.0189(9) Uani 0.9 1 d . . P A 1
H30A H 0.4294 0.8346 0.5923 0.023 Uiso 0.9 1 calc R U P A 1
C20A C 0.3366(4) 0.7317(3) 0.5974(4) 0.0187(11) Uani 0.9 1 d . . P A 1
C21A C 0.5221(4) 0.6986(3) 0.6889(3) 0.0258(11) Uani 0.9 1 d . . P A 1
H31A H 0.4684 0.6675 0.7032 0.039 Uiso 0.9 1 calc R U P A 1
H32A H 0.5771 0.6625 0.7033 0.039 Uiso 0.9 1 calc R U P A 1
H33A H 0.5304 0.7523 0.7223 0.039 Uiso 0.9 1 calc R U P A 1
C22A C 0.5916(4) 0.7680(4) 0.5711(4) 0.0318(12) Uani 0.9 1 d . . P A 1
H34A H 0.5829 0.7818 0.5091 0.048 Uiso 0.9 1 calc R U P A 1
H35A H 0.5996 0.8215 0.6050 0.048 Uiso 0.9 1 calc R U P A 1
H36A H 0.6464 0.7316 0.5859 0.048 Uiso 0.9 1 calc R U P A 1
C23A C 0.2750(3) 0.8041(3) 0.3519(3) 0.0208(10) Uani 0.9 1 d . . P A 1
H37A H 0.2179 0.8366 0.3307 0.025 Uiso 0.9 1 calc R U P A 1
H38A H 0.3171 0.8094 0.3086 0.025 Uiso 0.9 1 calc R U P A 1
C24A C 0.3202(3) 0.8390(3) 0.4386(3) 0.0227(10) Uani 0.9 1 d . . P A 1
H39A H 0.3443 0.8979 0.4319 0.027 Uiso 0.9 1 calc R U P A 1
H40A H 0.2753 0.8415 0.4796 0.027 Uiso 0.9 1 calc R U P A 1
O10A O 0.4798(3) 0.4870(3) 0.6880(3) 0.0379(11) Uani 0.9 1 d . . P B 1
O11A O 0.5269(4) 0.5595(3) 0.8645(3) 0.0674(15) Uani 0.9 1 d . . P C 1
O12A O 0.3802(9) 0.5072(7) 0.9732(7) 0.086(4) Uani 0.5 1 d . . P D 1
O13A O -0.0358(9) 0.4701(9) 0.9621(9) 0.228(6) Uiso 0.9 1 d . . P E 1
O12C O 0.3209(14) 0.5229(11) 1.0353(10) 0.153(7) Uani 0.5 1 d . . P F 3
Cd1B Cd 0.4117(3) 0.5167(3) 0.4003(3) 0.0403(9) Uani 0.1 1 d . . P G -2
Co1B Co 0.5743(4) 0.6573(4) 0.3065(4) 0.0223(13) Uani 0.1 1 d . . P G -2
Co2B Co 0.2522(5) 0.6593(4) 0.4911(4) 0.0249(14) Uani 0.1 1 d . . P G -2
S1B S 0.5017(11) 0.5275(10) 0.2802(10) 0.028(4) Uiso 0.1 1 d . . P G -2
S2B S 0.7084(10) 0.6203(9) 0.3907(9) 0.037(3) Uiso 0.1 1 d . . P G -2
S3B S 0.3165(8) 0.5305(7) 0.5222(7) 0.022(2) Uiso 0.1 1 d . . P G -2
S4B S 0.1188(9) 0.6180(8) 0.4051(8) 0.030(3) Uiso 0.1 1 d . . P G -2
O1B O 0.631(2) 0.649(2) 0.206(2) 0.031(5) Uiso 0.1 1 d . . P G -2
O2B O 0.587(2) 0.635(2) 0.060(2) 0.031(5) Uiso 0.1 1 d . . P G -2
O3B O 0.514(3) 0.674(2) 0.409(2) 0.043(9) Uiso 0.1 1 d . . P G -2
O4B O 0.519(3) 0.763(3) 0.517(3) 0.060(12) Uiso 0.1 1 d . . P G -2
O5B O 0.185(3) 0.654(2) 0.593(2) 0.041(9) Uiso 0.1 1 d . . P G -2
O6B O 0.240(3) 0.642(2) 0.738(2) 0.040(9) Uiso 0.1 1 d . . P G -2
O7B O 0.307(2) 0.6700(18) 0.3870(19) 0.019(6) Uiso 0.1 1 d . . P G -2
O8B O 0.297(3) 0.755(2) 0.270(2) 0.041(9) Uiso 0.1 1 d . . P G -2
N1B N 0.473(3) 0.703(2) 0.223(3) 0.029(5) Uiso 0.1 1 d D . P G -2
H1B H 0.4148 0.6997 0.2483 0.034 Uiso 0.1 1 calc R U P G -2
N2B N 0.616(3) 0.774(2) 0.327(2) 0.029(5) Uiso 0.1 1 d D . P G -2
H2B H 0.6701 0.7860 0.2968 0.034 Uiso 0.1 1 calc R U P G -2
N3B N 0.353(3) 0.713(3) 0.571(3) 0.025(12) Uiso 0.1 1 d . . P G -2
H3B H 0.4109 0.7081 0.5459 0.030 Uiso 0.1 1 calc R U P G -2
N4B N 0.206(3) 0.777(3) 0.460(3) 0.035(10) Uiso 0.1 1 d . . P G -2
H4B H 0.1496 0.7930 0.4841 0.042 Uiso 0.1 1 calc R U P G -2
C1B C 0.439(4) 0.548(3) 0.166(3) 0.036(12) Uiso 0.1 1 d . . P G -2
C2B C 0.466(3) 0.648(3) 0.150(3) 0.031(5) Uiso 0.1 1 d . . P G -2
H5B H 0.4276 0.6738 0.0981 0.037 Uiso 0.1 1 calc R U P G -2
C3B C 0.575(6) 0.640(4) 0.138(5) 0.031(5) Uiso 0.1 1 d . . P G -2
C4B C 0.439(3) 0.483(3) 0.097(3) 0.015(8) Uiso 0.1 1 d . . P G -2
H6B H 0.4205 0.4267 0.1177 0.022 Uiso 0.1 1 calc R U P G -2
H7B H 0.3948 0.5003 0.0459 0.022 Uiso 0.1 1 calc R U P G -2
H8B H 0.5005 0.4787 0.0813 0.022 Uiso 0.1 1 calc R U P G -2
C5B C 0.330(3) 0.554(3) 0.180(3) 0.032(11) Uiso 0.1 1 d . . P G -2
H9B H 0.3245 0.5960 0.2260 0.049 Uiso 0.1 1 calc R U P G -2
H10B H 0.2921 0.5715 0.1262 0.049 Uiso 0.1 1 calc R U P G -2
H11B H 0.3100 0.4969 0.1978 0.049 Uiso 0.1 1 calc R U P G -2
C6B C 0.729(3) 0.723(3) 0.459(3) 0.027(10) Uiso 0.1 1 d . . P G -2
C7B C 0.643(4) 0.780(3) 0.423(3) 0.035(11) Uiso 0.1 1 d . . P G -2
H12B H 0.6522 0.8416 0.4433 0.042 Uiso 0.1 1 calc R U P G -2
C8B C 0.558(3) 0.739(3) 0.453(3) 0.024(9) Uiso 0.1 1 d . . P G -2
C9B C 0.810(4) 0.764(4) 0.449(4) 0.045(15) Uiso 0.1 1 d . . P G -2
H13B H 0.8093 0.7768 0.3871 0.068 Uiso 0.1 1 calc R U P G -2
H14B H 0.8152 0.8179 0.4819 0.068 Uiso 0.1 1 calc R U P G -2
H15B H 0.8623 0.7265 0.4698 0.068 Uiso 0.1 1 calc R U P G -2
C10B C 0.726(4) 0.703(4) 0.543(4) 0.052(15) Uiso 0.1 1 d . . P G -2
H16B H 0.6680 0.6741 0.5474 0.079 Uiso 0.1 1 calc R U P G -2
H17B H 0.7778 0.6652 0.5649 0.079 Uiso 0.1 1 calc R U P G -2
H18B H 0.7307 0.7566 0.5771 0.079 Uiso 0.1 1 calc R U P G -2
C11B C 0.497(3) 0.796(2) 0.210(3) 0.029(5) Uiso 0.1 1 d D . P G -2
H19B H 0.4406 0.8278 0.1850 0.034 Uiso 0.1 1 calc R U P G -2
H20B H 0.5412 0.7995 0.1684 0.034 Uiso 0.1 1 calc R U P G -2
C12B C 0.540(4) 0.837(3) 0.298(4) 0.029(5) Uiso 0.1 1 d D . P G -2
H21B H 0.5633 0.8954 0.2900 0.034 Uiso 0.1 1 calc R U P G -2
H22B H 0.4949 0.8386 0.3389 0.034 Uiso 0.1 1 calc R U P G -2
C13B C 0.396(4) 0.561(3) 0.625(3) 0.037(12) Uiso 0.1 1 d . . P G -2
C14B C 0.359(4) 0.660(4) 0.645(4) 0.042(13) Uiso 0.1 1 d . . P G -2
H23B H 0.3986 0.6866 0.6965 0.050 Uiso 0.1 1 calc R U P G -2
C15B C 0.264(3) 0.645(2) 0.662(2) 0.013(7) Uiso 0.1 1 d . . P G -2
C16B C 0.376(4) 0.499(4) 0.689(4) 0.052(15) Uiso 0.1 1 d . . P G -2
H24B H 0.3107 0.5020 0.6930 0.078 Uiso 0.1 1 calc R U P G -2
H25B H 0.3919 0.4413 0.6706 0.078 Uiso 0.1 1 calc R U P G -2
H26B H 0.4129 0.5129 0.7450 0.078 Uiso 0.1 1 calc R U P G -2
C17B C 0.494(4) 0.549(4) 0.628(4) 0.057(17) Uiso 0.1 1 d . . P G -2
H27B H 0.5157 0.5879 0.5863 0.086 Uiso 0.1 1 calc R U P G -2
H28B H 0.5261 0.5603 0.6861 0.086 Uiso 0.1 1 calc R U P G -2
H29B H 0.5050 0.4887 0.6117 0.086 Uiso 0.1 1 calc R U P G -2
C18B C 0.099(3) 0.716(3) 0.333(3) 0.023(9) Uiso 0.1 1 d . . P G -2
C19B C 0.192(3) 0.772(3) 0.365(3) 0.028(10) Uiso 0.1 1 d . . P G -2
H30B H 0.1836 0.8321 0.3409 0.033 Uiso 0.1 1 calc R U P G -2
C20B C 0.269(3) 0.741(4) 0.350(3) 0.016(12) Uiso 0.1 1 d . . P G -2
C21B C 0.027(5) 0.760(4) 0.367(4) 0.054(16) Uiso 0.1 1 d . . P G -2
H31B H 0.0432 0.7636 0.4304 0.081 Uiso 0.1 1 calc R U P G -2
H32B H 0.0192 0.8177 0.3423 0.081 Uiso 0.1 1 calc R U P G -2
H33B H -0.0305 0.7271 0.3523 0.081 Uiso 0.1 1 calc R U P G -2
C22B C 0.085(4) 0.705(4) 0.239(3) 0.039(12) Uiso 0.1 1 d . . P G -2
H34B H 0.1386 0.6746 0.2231 0.059 Uiso 0.1 1 calc R U P G -2
H35B H 0.0295 0.6709 0.2209 0.059 Uiso 0.1 1 calc R U P G -2
H36B H 0.0791 0.7615 0.2110 0.059 Uiso 0.1 1 calc R U P G -2
C23B C 0.338(4) 0.794(4) 0.588(4) 0.042(13) Uiso 0.1 1 d . . P G -2
H37B H 0.3971 0.8232 0.6109 0.050 Uiso 0.1 1 calc R U P G -2
H38B H 0.2959 0.7992 0.6309 0.050 Uiso 0.1 1 calc R U P G -2
C24B C 0.295(3) 0.833(3) 0.500(3) 0.027(10) Uiso 0.1 1 d . . P G -2
H39B H 0.3408 0.8320 0.4592 0.033 Uiso 0.1 1 calc R U P G -2
H40B H 0.2772 0.8935 0.5075 0.033 Uiso 0.1 1 calc R U P G -2
O9B O 0.294(2) 0.422(2) 0.347(2) 0.039(8) Uiso 0.1 1 d . . P G -2
O10B O -0.0693(19) 0.5731(18) 0.5148(18) 0.015(6) Uiso 0.1 1 d . . P H -2
O11B O 0.129(2) 0.483(2) 0.239(2) 0.033(8) Uiso 0.1 1 d . . P I -2
O12B O -0.0157(17) 0.5166(15) 0.6670(16) 0.008(5) Uiso 0.1 1 d . . P J -2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1A O9A 2.402(4) . ?
Cd1A S2A 2.5025(12) . ?
Cd1A S3A 2.5147(12) . ?
Cd1A S1A 2.7461(14) 3_566 ?
Co1A O3A 1.922(3) . ?
Co1A O1A 1.922(3) . ?
Co1A N1A 1.943(4) . ?
Co1A N2A 1.958(4) . ?
Co1A S2A 2.2515(12) . ?
Co1A S1A 2.2583(14) . ?
Co2A O7A 1.919(3) . ?
Co2A O5A 1.935(3) . ?
Co2A N4A 1.943(4) . ?
Co2A N3A 1.959(4) . ?
Co2A S3A 2.2563(12) . ?
Co2A S4A 2.2577(13) . ?
S1A C1A 1.866(5) . ?
S1A Cd1A 2.7461(14) 3_566 ?
S2A C6A 1.877(5) . ?
S3A C13A 1.864(5) . ?
S4A C18A 1.859(5) . ?
O1A C3A 1.297(5) . ?
O2A C3A 1.219(5) . ?
O3A C8A 1.292(6) . ?
O4A C8A 1.235(7) . ?
O5A C15A 1.289(6) . ?
O6A C15A 1.239(5) . ?
O7A C20A 1.298(6) . ?
O8A C20A 1.213(7) . ?
N1A C2A 1.485(6) . ?
N1A C11A 1.492(7) . ?
N1A H1A 1.0000 . ?
N2A C12A 1.481(6) . ?
N2A C7A 1.491(6) . ?
N2A H2A 1.0000 . ?
N3A C14A 1.470(6) . ?
N3A C23A 1.502(6) . ?
N3A H3A 1.0000 . ?
N4A C19A 1.485(6) . ?
N4A C24A 1.496(6) . ?
N4A H4A 1.0000 . ?
C1A C4A 1.525(6) . ?
C1A C5A 1.534(7) . ?
C1A C2A 1.546(6) . ?
C2A C3A 1.531(6) . ?
C2A H5A 1.0000 . ?
C4A H6A 0.9800 . ?
C4A H7A 0.9800 . ?
C4A H8A 0.9800 . ?
C5A H9A 0.9800 . ?
C5A H10A 0.9800 . ?
C5A H11A 0.9800 . ?
C6A C9A 1.536(6) . ?
C6A C10A 1.539(7) . ?
C6A C7A 1.544(6) . ?
C7A C8A 1.518(8) . ?
C7A H12A 1.0000 . ?
C9A H13A 0.9800 . ?
C9A H14A 0.9800 . ?
C9A H15A 0.9800 . ?
C10A H16A 0.9800 . ?
C10A H17A 0.9800 . ?
C10A H18A 0.9800 . ?
C11A C12A 1.515(8) . ?
C11A H19A 0.9900 . ?
C11A H20A 0.9900 . ?
C12A H21A 0.9900 . ?
C12A H22A 0.9900 . ?
C13A C16A 1.522(7) . ?
C13A C17A 1.537(6) . ?
C13A C14A 1.540(6) . ?
C14A C15A 1.526(6) . ?
C14A H23A 1.0000 . ?
C16A H24A 0.9800 . ?
C16A H25A 0.9800 . ?
C16A H26A 0.9800 . ?
C17A H27A 0.9800 . ?
C17A H28A 0.9800 . ?
C17A H29A 0.9800 . ?
C18A C21A 1.530(6) . ?
C18A C22A 1.531(7) . ?
C18A C19A 1.543(7) . ?
C19A C20A 1.533(7) . ?
C19A H30A 1.0000 . ?
C21A H31A 0.9800 . ?
C21A H32A 0.9800 . ?
C21A H33A 0.9800 . ?
C22A H34A 0.9800 . ?
C22A H35A 0.9800 . ?
C22A H36A 0.9800 . ?
C23A C24A 1.510(7) . ?
C23A H37A 0.9900 . ?
C23A H38A 0.9900 . ?
C24A H39A 0.9900 . ?
C24A H40A 0.9900 . ?
O13A O13A 1.72(2) 3_567 ?
Cd1B O9B 2.33(4) . ?
Cd1B S1B 2.466(17) . ?
Cd1B S3B 2.543(11) . ?
Co1B O1B 1.90(3) . ?
Co1B N2B 1.92(4) . ?
Co1B N1B 1.95(4) . ?
Co1B O3B 1.97(4) . ?
Co1B S2B 2.264(15) . ?
Co1B S1B 2.282(17) . ?
Co2B O7B 1.93(3) . ?
Co2B N3B 1.96(5) . ?
Co2B N4B 1.98(4) . ?
Co2B O5B 2.01(4) . ?
Co2B S3B 2.227(12) . ?
Co2B S4B 2.287(15) . ?
S1B C1B 1.90(5) . ?
S2B C6B 1.91(5) . ?
S3B C13B 1.90(5) . ?
S4B C18B 1.89(5) . ?
O1B C3B 1.25(9) . ?
O2B C3B 1.26(8) . ?
O3B C8B 1.33(6) . ?
O4B C8B 1.28(6) . ?
O5B C15B 1.46(5) . ?
O6B C15B 1.30(5) . ?
O7B C20B 1.32(6) . ?
O8B C20B 1.39(6) . ?
N1B C2B 1.41(6) . ?
N1B C11B 1.50(2) . ?
N1B H1B 1.0000 . ?
N2B C12B 1.50(2) . ?
N2B C7B 1.50(6) . ?
N2B H2B 1.0000 . ?
N3B C23B 1.30(7) . ?
N3B C14B 1.41(7) . ?
N3B H3B 1.0000 . ?
N4B C19B 1.45(6) . ?
N4B C24B 1.61(6) . ?
N4B H4B 1.0000 . ?
C1B C4B 1.47(6) . ?
C1B C2B 1.63(7) . ?
C1B C5B 1.65(7) . ?
C2B C3B 1.64(9) . ?
C2B H5B 1.0000 . ?
C4B H6B 0.9800 . ?
C4B H7B 0.9800 . ?
C4B H8B 0.9800 . ?
C5B H9B 0.9800 . ?
C5B H10B 0.9800 . ?
C5B H11B 0.9800 . ?
C6B C10B 1.35(7) . ?
C6B C9B 1.38(7) . ?
C6B C7B 1.57(7) . ?
C7B C8B 1.55(7) . ?
C7B H12B 1.0000 . ?
C9B H13B 0.9800 . ?
C9B H14B 0.9800 . ?
C9B H15B 0.9800 . ?
C10B H16B 0.9800 . ?
C10B H17B 0.9800 . ?
C10B H18B 0.9800 . ?
C11B C12B 1.55(2) . ?
C11B H19B 0.9900 . ?
C11B H20B 0.9900 . ?
C12B H21B 0.9900 . ?
C12B H22B 0.9900 . ?
C13B C16B 1.43(8) . ?
C13B C17B 1.44(8) . ?
C13B C14B 1.66(7) . ?
C14B C15B 1.48(7) . ?
C14B H23B 1.0000 . ?
C16B H24B 0.9800 . ?
C16B H25B 0.9800 . ?
C16B H26B 0.9800 . ?
C17B H27B 0.9800 . ?
C17B H28B 0.9800 . ?
C17B H29B 0.9800 . ?
C18B C21B 1.42(8) . ?
C18B C22B 1.45(7) . ?
C18B C19B 1.63(6) . ?
C19B C20B 1.30(7) . ?
C19B H30B 1.0000 . ?
C21B H31B 0.9800 . ?
C21B H32B 0.9800 . ?
C21B H33B 0.9800 . ?
C22B H34B 0.9800 . ?
C22B H35B 0.9800 . ?
C22B H36B 0.9800 . ?
C23B C24B 1.55(7) . ?
C23B H37B 0.9900 . ?
C23B H38B 0.9900 . ?
C24B H39B 0.9900 . ?
C24B H40B 0.9900 . ?

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
O9A Cd1A S2A 104.93(10) . . ?
O9A Cd1A S3A 80.33(10) . . ?
S2A Cd1A S3A 172.93(4) . . ?
O9A Cd1A S1A 91.09(11) . 3_566 ?
S2A Cd1A S1A 91.21(4) . 3_566 ?
S3A Cd1A S1A 93.44(4) . 3_566 ?
O3A Co1A O1A 176.52(14) . . ?
O3A Co1A N1A 93.85(15) . . ?
O1A Co1A N1A 83.62(15) . . ?
O3A Co1A N2A 82.53(15) . . ?
O1A Co1A N2A 94.94(15) . . ?
N1A Co1A N2A 87.29(16) . . ?
O3A Co1A S2A 90.29(10) . . ?
O1A Co1A S2A 91.95(10) . . ?
N1A Co1A S2A 172.17(12) . . ?
N2A Co1A S2A 86.65(11) . . ?
O3A Co1A S1A 91.65(11) . . ?
O1A Co1A S1A 90.53(11) . . ?
N1A Co1A S1A 85.26(12) . . ?
N2A Co1A S1A 170.22(12) . . ?
S2A Co1A S1A 101.29(5) . . ?
O7A Co2A O5A 176.69(13) . . ?
O7A Co2A N4A 83.65(14) . . ?
O5A Co2A N4A 95.15(14) . . ?
O7A Co2A N3A 94.69(16) . . ?
O5A Co2A N3A 82.16(16) . . ?
N4A Co2A N3A 86.73(17) . . ?
O7A Co2A S3A 91.46(10) . . ?
O5A Co2A S3A 89.32(10) . . ?
N4A Co2A S3A 171.09(12) . . ?
N3A Co2A S3A 86.25(14) . . ?
O7A Co2A S4A 89.36(10) . . ?
O5A Co2A S4A 93.65(10) . . ?
N4A Co2A S4A 86.66(12) . . ?
N3A Co2A S4A 171.83(15) . . ?
S3A Co2A S4A 100.77(5) . . ?
C1A S1A Co1A 97.08(16) . . ?
C1A S1A Cd1A 115.53(16) . 3_566 ?
Co1A S1A Cd1A 143.22(7) . 3_566 ?
C6A S2A Co1A 96.87(15) . . ?
C6A S2A Cd1A 113.15(15) . . ?
Co1A S2A Cd1A 101.29(4) . . ?
C13A S3A Co2A 97.01(14) . . ?
C13A S3A Cd1A 110.73(15) . . ?
Co2A S3A Cd1A 99.70(4) . . ?
C18A S4A Co2A 95.98(15) . . ?
C3A O1A Co1A 113.1(3) . . ?
C8A O3A Co1A 112.9(4) . . ?
C15A O5A Co2A 112.2(3) . . ?
C20A O7A Co2A 113.1(3) . . ?
C2A N1A C11A 113.4(4) . . ?
C2A N1A Co1A 102.2(3) . . ?
C11A N1A Co1A 108.4(3) . . ?
C2A N1A H1A 110.9 . . ?
C11A N1A H1A 110.9 . . ?
Co1A N1A H1A 110.9 . . ?
C12A N2A C7A 114.1(4) . . ?
C12A N2A Co1A 107.4(3) . . ?
C7A N2A Co1A 101.6(3) . . ?
C12A N2A H2A 111.1 . . ?
C7A N2A H2A 111.1 . . ?
Co1A N2A H2A 111.1 . . ?
C14A N3A C23A 114.3(4) . . ?
C14A N3A Co2A 102.7(3) . . ?
C23A N3A Co2A 107.9(3) . . ?
C14A N3A H3A 110.6 . . ?
C23A N3A H3A 110.6 . . ?
Co2A N3A H3A 110.6 . . ?
C19A N4A C24A 113.8(3) . . ?
C19A N4A Co2A 101.9(3) . . ?
C24A N4A Co2A 109.2(3) . . ?
C19A N4A H4A 110.5 . . ?
C24A N4A H4A 110.5 . . ?
Co2A N4A H4A 110.5 . . ?
C4A C1A C5A 109.0(4) . . ?
C4A C1A C2A 111.5(4) . . ?
C5A C1A C2A 109.9(4) . . ?
C4A C1A S1A 111.8(3) . . ?
C5A C1A S1A 108.6(4) . . ?
C2A C1A S1A 106.1(3) . . ?
N1A C2A C3A 105.1(4) . . ?
N1A C2A C1A 109.7(3) . . ?
C3A C2A C1A 109.8(4) . . ?
N1A C2A H5A 110.7 . . ?
C3A C2A H5A 110.7 . . ?
C1A C2A H5A 110.7 . . ?
O2A C3A O1A 125.1(4) . . ?
O2A C3A C2A 121.7(4) . . ?
O1A C3A C2A 113.2(4) . . ?
C1A C4A H6A 109.5 . . ?
C1A C4A H7A 109.5 . . ?
H6A C4A H7A 109.5 . . ?
C1A C4A H8A 109.5 . . ?
H6A C4A H8A 109.5 . . ?
H7A C4A H8A 109.5 . . ?
C1A C5A H9A 109.5 . . ?
C1A C5A H10A 109.5 . . ?
H9A C5A H10A 109.5 . . ?
C1A C5A H11A 109.5 . . ?
H9A C5A H11A 109.5 . . ?
H10A C5A H11A 109.5 . . ?
C9A C6A C10A 109.3(4) . . ?
C9A C6A C7A 111.6(4) . . ?
C10A C6A C7A 111.5(4) . . ?
C9A C6A S2A 107.0(3) . . ?
C10A C6A S2A 111.5(3) . . ?
C7A C6A S2A 105.7(3) . . ?
N2A C7A C8A 105.1(4) . . ?
N2A C7A C6A 108.8(4) . . ?
C8A C7A C6A 111.0(4) . . ?
N2A C7A H12A 110.6 . . ?
C8A C7A H12A 110.6 . . ?
C6A C7A H12A 110.6 . . ?
O4A C8A O3A 123.9(6) . . ?
O4A C8A C7A 122.1(5) . . ?
O3A C8A C7A 114.1(5) . . ?
C6A C9A H13A 109.5 . . ?
C6A C9A H14A 109.5 . . ?
H13A C9A H14A 109.5 . . ?
C6A C9A H15A 109.5 . . ?
H13A C9A H15A 109.5 . . ?
H14A C9A H15A 109.5 . . ?
C6A C10A H16A 109.5 . . ?
C6A C10A H17A 109.5 . . ?
H16A C10A H17A 109.5 . . ?
C6A C10A H18A 109.5 . . ?
H16A C10A H18A 109.5 . . ?
H17A C10A H18A 109.5 . . ?
N1A C11A C12A 106.4(4) . . ?
N1A C11A H19A 110.5 . . ?
C12A C11A H19A 110.5 . . ?
N1A C11A H20A 110.5 . . ?
C12A C11A H20A 110.5 . . ?
H19A C11A H20A 108.6 . . ?
N2A C12A C11A 107.6(4) . . ?
N2A C12A H21A 110.2 . . ?
C11A C12A H21A 110.2 . . ?
N2A C12A H22A 110.2 . . ?
C11A C12A H22A 110.2 . . ?
H21A C12A H22A 108.5 . . ?
C16A C13A C17A 108.7(4) . . ?
C16A C13A C14A 112.2(4) . . ?
C17A C13A C14A 110.3(4) . . ?
C16A C13A S3A 108.3(3) . . ?
C17A C13A S3A 111.3(3) . . ?
C14A C13A S3A 106.0(3) . . ?
N3A C14A C15A 104.7(4) . . ?
N3A C14A C13A 108.7(4) . . ?
C15A C14A C13A 110.3(4) . . ?
N3A C14A H23A 111.0 . . ?
C15A C14A H23A 111.0 . . ?
C13A C14A H23A 111.0 . . ?
O6A C15A O5A 124.1(4) . . ?
O6A C15A C14A 120.9(4) . . ?
O5A C15A C14A 115.0(4) . . ?
C13A C16A H24A 109.5 . . ?
C13A C16A H25A 109.5 . . ?
H24A C16A H25A 109.5 . . ?
C13A C16A H26A 109.5 . . ?
H24A C16A H26A 109.5 . . ?
H25A C16A H26A 109.5 . . ?
C13A C17A H27A 109.5 . . ?
C13A C17A H28A 109.5 . . ?
H27A C17A H28A 109.5 . . ?
C13A C17A H29A 109.5 . . ?
H27A C17A H29A 109.5 . . ?
H28A C17A H29A 109.5 . . ?
C21A C18A C22A 108.5(4) . . ?
C21A C18A C19A 110.4(4) . . ?
C22A C18A C19A 110.2(4) . . ?
C21A C18A S4A 110.4(3) . . ?
C22A C18A S4A 110.0(3) . . ?
C19A C18A S4A 107.3(3) . . ?
N4A C19A C20A 105.1(4) . . ?
N4A C19A C18A 108.4(4) . . ?
C20A C19A C18A 110.6(4) . . ?
N4A C19A H30A 110.9 . . ?
C20A C19A H30A 110.9 . . ?
C18A C19A H30A 110.9 . . ?
O8A C20A O7A 124.4(5) . . ?
O8A C20A C19A 122.6(5) . . ?
O7A C20A C19A 113.0(5) . . ?
C18A C21A H31A 109.5 . . ?
C18A C21A H32A 109.5 . . ?
H31A C21A H32A 109.5 . . ?
C18A C21A H33A 109.5 . . ?
H31A C21A H33A 109.5 . . ?
H32A C21A H33A 109.5 . . ?
C18A C22A H34A 109.5 . . ?
C18A C22A H35A 109.5 . . ?
H34A C22A H35A 109.5 . . ?
C18A C22A H36A 109.5 . . ?
H34A C22A H36A 109.5 . . ?
H35A C22A H36A 109.5 . . ?
N3A C23A C24A 106.7(4) . . ?
N3A C23A H37A 110.4 . . ?
C24A C23A H37A 110.4 . . ?
N3A C23A H38A 110.4 . . ?
C24A C23A H38A 110.4 . . ?
H37A C23A H38A 108.6 . . ?
N4A C24A C23A 106.5(4) . . ?
N4A C24A H39A 110.4 . . ?
C23A C24A H39A 110.4 . . ?
N4A C24A H40A 110.4 . . ?
C23A C24A H40A 110.4 . . ?
H39A C24A H40A 108.6 . . ?
O9B Cd1B S1B 103.2(10) . . ?
O9B Cd1B S3B 81.6(9) . . ?
S1B Cd1B S3B 171.3(5) . . ?
O1B Co1B N2B 91.7(16) . . ?
O1B Co1B N1B 82.2(16) . . ?
N2B Co1B N1B 87.7(15) . . ?
O1B Co1B O3B 176.4(15) . . ?
N2B Co1B O3B 85.2(16) . . ?
N1B Co1B O3B 95.8(16) . . ?
O1B Co1B S2B 90.2(11) . . ?
N2B Co1B S2B 85.1(12) . . ?
N1B Co1B S2B 169.4(11) . . ?
O3B Co1B S2B 91.4(12) . . ?
O1B Co1B S1B 92.6(11) . . ?
N2B Co1B S1B 171.0(12) . . ?
N1B Co1B S1B 85.0(11) . . ?
O3B Co1B S1B 90.2(12) . . ?
S2B Co1B S1B 102.8(6) . . ?
O7B Co2B N3B 97.4(17) . . ?
O7B Co2B N4B 83.2(15) . . ?
N3B Co2B N4B 87.7(19) . . ?
O7B Co2B O5B 174.4(15) . . ?
N3B Co2B O5B 85.9(18) . . ?
N4B Co2B O5B 92.5(16) . . ?
O7B Co2B S3B 92.5(10) . . ?
N3B Co2B S3B 89.4(15) . . ?
N4B Co2B S3B 174.5(13) . . ?
O5B Co2B S3B 92.0(11) . . ?
O7B Co2B S4B 87.8(10) . . ?
N3B Co2B S4B 169.1(15) . . ?
N4B Co2B S4B 83.4(13) . . ?
O5B Co2B S4B 88.2(12) . . ?
S3B Co2B S4B 100.0(5) . . ?
C1B S1B Co1B 99.6(17) . . ?
C1B S1B Cd1B 118.9(18) . . ?
Co1B S1B Cd1B 102.4(6) . . ?
C6B S2B Co1B 99.3(16) . . ?
C13B S3B Co2B 98.4(17) . . ?
C13B S3B Cd1B 108.4(17) . . ?
Co2B S3B Cd1B 100.2(4) . . ?
C18B S4B Co2B 99.5(15) . . ?
C3B O1B Co1B 113(4) . . ?
C8B O3B Co1B 106(3) . . ?
C15B O5B Co2B 98(2) . . ?
C20B O7B Co2B 104(3) . . ?
C2B N1B C11B 117(4) . . ?
C2B N1B Co1B 106(3) . . ?
C11B N1B Co1B 106(3) . . ?
C2B N1B H1B 109.4 . . ?
C11B N1B H1B 109.4 . . ?
Co1B N1B H1B 109.4 . . ?
C12B N2B C7B 109(4) . . ?
C12B N2B Co1B 111(3) . . ?
C7B N2B Co1B 105(3) . . ?
C12B N2B H2B 110.7 . . ?
C7B N2B H2B 110.7 . . ?
Co1B N2B H2B 110.7 . . ?
C23B N3B C14B 113(5) . . ?
C23B N3B Co2B 114(4) . . ?
C14B N3B Co2B 103(4) . . ?
C23B N3B H3B 109.0 . . ?
C14B N3B H3B 109.0 . . ?
Co2B N3B H3B 109.0 . . ?
C19B N4B C24B 114(4) . . ?
C19B N4B Co2B 101(3) . . ?
C24B N4B Co2B 100(3) . . ?
C19B N4B H4B 113.6 . . ?
C24B N4B H4B 113.6 . . ?
Co2B N4B H4B 113.6 . . ?
C4B C1B C2B 121(4) . . ?
C4B C1B C5B 104(4) . . ?
C2B C1B C5B 104(4) . . ?
C4B C1B S1B 121(4) . . ?
C2B C1B S1B 102(3) . . ?
C5B C1B S1B 103(3) . . ?
N1B C2B C1B 116(4) . . ?
N1B C2B C3B 101(4) . . ?
C1B C2B C3B 102(4) . . ?
N1B C2B H5B 112.2 . . ?
C1B C2B H5B 112.2 . . ?
C3B C2B H5B 112.2 . . ?
O1B C3B O2B 130(7) . . ?
O1B C3B C2B 115(6) . . ?
O2B C3B C2B 114(6) . . ?
C1B C4B H6B 109.5 . . ?
C1B C4B H7B 109.5 . . ?
H6B C4B H7B 109.5 . . ?
C1B C4B H8B 109.5 . . ?
H6B C4B H8B 109.5 . . ?
H7B C4B H8B 109.5 . . ?
C1B C5B H9B 109.5 . . ?
C1B C5B H10B 109.5 . . ?
H9B C5B H10B 109.5 . . ?
C1B C5B H11B 109.5 . . ?
H9B C5B H11B 109.5 . . ?
H10B C5B H11B 109.5 . . ?
C10B C6B C9B 112(5) . . ?
C10B C6B C7B 109(5) . . ?
C9B C6B C7B 111(4) . . ?
C10B C6B S2B 109(4) . . ?
C9B C6B S2B 113(4) . . ?
C7B C6B S2B 103(3) . . ?
N2B C7B C8B 100(4) . . ?
N2B C7B C6B 113(4) . . ?
C8B C7B C6B 108(4) . . ?
N2B C7B H12B 111.9 . . ?
C8B C7B H12B 111.9 . . ?
C6B C7B H12B 111.9 . . ?
O4B C8B O3B 112(4) . . ?
O4B C8B C7B 127(4) . . ?
O3B C8B C7B 121(4) . . ?
C6B C9B H13B 109.5 . . ?
C6B C9B H14B 109.5 . . ?
H13B C9B H14B 109.5 . . ?
C6B C9B H15B 109.5 . . ?
H13B C9B H15B 109.5 . . ?
H14B C9B H15B 109.5 . . ?
C6B C10B H16B 109.5 . . ?
C6B C10B H17B 109.5 . . ?
H16B C10B H17B 109.5 . . ?
C6B C10B H18B 109.5 . . ?
H16B C10B H18B 109.5 . . ?
H17B C10B H18B 109.5 . . ?
N1B C11B C12B 110(4) . . ?
N1B C11B H19B 109.7 . . ?
C12B C11B H19B 109.7 . . ?
N1B C11B H20B 109.7 . . ?
C12B C11B H20B 109.7 . . ?
H19B C11B H20B 108.2 . . ?
N2B C12B C11B 101(3) . . ?
N2B C12B H21B 111.6 . . ?
C11B C12B H21B 111.6 . . ?
N2B C12B H22B 111.6 . . ?
C11B C12B H22B 111.6 . . ?
H21B C12B H22B 109.4 . . ?
C16B C13B C17B 102(5) . . ?
C16B C13B C14B 112(5) . . ?
C17B C13B C14B 118(5) . . ?
C16B C13B S3B 104(4) . . ?
C17B C13B S3B 118(4) . . ?
C14B C13B S3B 102(3) . . ?
N3B C14B C15B 107(4) . . ?
N3B C14B C13B 111(4) . . ?
C15B C14B C13B 104(4) . . ?
N3B C14B H23B 111.6 . . ?
C15B C14B H23B 111.6 . . ?
C13B C14B H23B 111.6 . . ?
O6B C15B O5B 112(3) . . ?
O6B C15B C14B 124(4) . . ?
O5B C15B C14B 122(4) . . ?
C13B C16B H24B 109.5 . . ?
C13B C16B H25B 109.5 . . ?
H24B C16B H25B 109.5 . . ?
C13B C16B H26B 109.5 . . ?
H24B C16B H26B 109.5 . . ?
H25B C16B H26B 109.5 . . ?
C13B C17B H27B 109.5 . . ?
C13B C17B H28B 109.5 . . ?
H27B C17B H28B 109.5 . . ?
C13B C17B H29B 109.5 . . ?
H27B C17B H29B 109.5 . . ?
H28B C17B H29B 109.5 . . ?
C21B C18B C22B 116(5) . . ?
C21B C18B C19B 105(4) . . ?
C22B C18B C19B 110(4) . . ?
C21B C18B S4B 102(4) . . ?
C22B C18B S4B 119(3) . . ?
C19B C18B S4B 101(3) . . ?
C20B C19B N4B 102(4) . . ?
C20B C19B C18B 117(4) . . ?
N4B C19B C18B 109(4) . . ?
C20B C19B H30B 109.3 . . ?
N4B C19B H30B 109.3 . . ?
C18B C19B H30B 109.3 . . ?
C19B C20B O7B 123(5) . . ?
C19B C20B O8B 120(5) . . ?
O7B C20B O8B 111(4) . . ?
C18B C21B H31B 109.5 . . ?
C18B C21B H32B 109.5 . . ?
H31B C21B H32B 109.5 . . ?
C18B C21B H33B 109.5 . . ?
H31B C21B H33B 109.5 . . ?
H32B C21B H33B 109.5 . . ?
C18B C22B H34B 109.5 . . ?
C18B C22B H35B 109.5 . . ?
H34B C22B H35B 109.5 . . ?
C18B C22B H36B 109.5 . . ?
H34B C22B H36B 109.5 . . ?
H35B C22B H36B 109.5 . . ?
N3B C23B C24B 105(5) . . ?
N3B C23B H37B 110.8 . . ?
C24B C23B H37B 110.8 . . ?
N3B C23B H38B 110.8 . . ?
C24B C23B H38B 110.8 . . ?
H37B C23B H38B 108.9 . . ?
C23B C24B N4B 109(4) . . ?
C23B C24B H39B 109.8 . . ?
N4B C24B H39B 109.8 . . ?
C23B C24B H40B 109.8 . . ?
N4B C24B H40B 109.8 . . ?
H39B C24B H40B 108.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1A S1A C1A C4A 125.0(3) . . . . ?
Cd1A S1A C1A C4A -37.5(4) 3_566 . . . ?
Co1A S1A C1A C5A -114.7(3) . . . . ?
Cd1A S1A C1A C5A 82.8(4) 3_566 . . . ?
Co1A S1A C1A C2A 3.3(3) . . . . ?
Cd1A S1A C1A C2A -159.2(2) 3_566 . . . ?
C11A N1A C2A C3A 67.9(5) . . . . ?
Co1A N1A C2A C3A -48.6(3) . . . . ?
C11A N1A C2A C1A -174.1(4) . . . . ?
Co1A N1A C2A C1A 69.5(4) . . . . ?
C4A C1A C2A N1A -166.1(4) . . . . ?
C5A C1A C2A N1A 72.9(5) . . . . ?
S1A C1A C2A N1A -44.3(4) . . . . ?
C4A C1A C2A C3A -51.1(5) . . . . ?
C5A C1A C2A C3A -172.0(4) . . . . ?
S1A C1A C2A C3A 70.7(4) . . . . ?
Co1A O1A C3A O2A 175.9(4) . . . . ?
Co1A O1A C3A C2A -4.8(5) . . . . ?
N1A C2A C3A O2A -144.0(4) . . . . ?
C1A C2A C3A O2A 98.1(5) . . . . ?
N1A C2A C3A O1A 36.7(5) . . . . ?
C1A C2A C3A O1A -81.2(5) . . . . ?
Co1A S2A C6A C9A 128.3(3) . . . . ?
Cd1A S2A C6A C9A -126.3(3) . . . . ?
Co1A S2A C6A C10A -112.2(3) . . . . ?
Cd1A S2A C6A C10A -6.8(4) . . . . ?
Co1A S2A C6A C7A 9.2(3) . . . . ?
Cd1A S2A C6A C7A 114.6(3) . . . . ?
C12A N2A C7A C8A 66.7(5) . . . . ?
Co1A N2A C7A C8A -48.5(4) . . . . ?
C12A N2A C7A C6A -174.3(4) . . . . ?
Co1A N2A C7A C6A 70.4(4) . . . . ?
C9A C6A C7A N2A -165.9(4) . . . . ?
C10A C6A C7A N2A 71.5(5) . . . . ?
S2A C6A C7A N2A -49.9(4) . . . . ?
C9A C6A C7A C8A -50.8(5) . . . . ?
C10A C6A C7A C8A -173.3(4) . . . . ?
S2A C6A C7A C8A 65.3(4) . . . . ?
Co1A O3A C8A O4A -179.0(4) . . . . ?
Co1A O3A C8A C7A 0.7(5) . . . . ?
N2A C7A C8A O4A -147.0(4) . . . . ?
C6A C7A C8A O4A 95.6(5) . . . . ?
N2A C7A C8A O3A 33.3(5) . . . . ?
C6A C7A C8A O3A -84.1(5) . . . . ?
C2A N1A C11A C12A -151.7(4) . . . . ?
Co1A N1A C11A C12A -39.0(5) . . . . ?
C7A N2A C12A C11A -152.0(4) . . . . ?
Co1A N2A C12A C11A -40.2(4) . . . . ?
N1A C11A C12A N2A 52.2(5) . . . . ?
Co2A S3A C13A C16A 131.0(3) . . . . ?
Cd1A S3A C13A C16A -125.8(3) . . . . ?
Co2A S3A C13A C17A -109.6(3) . . . . ?
Cd1A S3A C13A C17A -6.4(4) . . . . ?
Co2A S3A C13A C14A 10.4(3) . . . . ?
Cd1A S3A C13A C14A 113.6(3) . . . . ?
C23A N3A C14A C15A 68.6(4) . . . . ?
Co2A N3A C14A C15A -48.0(4) . . . . ?
C23A N3A C14A C13A -173.6(4) . . . . ?
Co2A N3A C14A C13A 69.8(4) . . . . ?
C16A C13A C14A N3A -168.4(4) . . . . ?
C17A C13A C14A N3A 70.3(5) . . . . ?
S3A C13A C14A N3A -50.4(4) . . . . ?
C16A C13A C14A C15A -54.1(5) . . . . ?
C17A C13A C14A C15A -175.4(4) . . . . ?
S3A C13A C14A C15A 63.9(4) . . . . ?
Co2A O5A C15A O6A -176.1(4) . . . . ?
Co2A O5A C15A C14A 1.4(5) . . . . ?
N3A C14A C15A O6A -150.1(4) . . . . ?
C13A C14A C15A O6A 93.2(5) . . . . ?
N3A C14A C15A O5A 32.3(5) . . . . ?
C13A C14A C15A O5A -84.4(5) . . . . ?
Co2A S4A C18A C21A 127.9(3) . . . . ?
Co2A S4A C18A C22A -112.3(3) . . . . ?
Co2A S4A C18A C19A 7.6(3) . . . . ?
C24A N4A C19A C20A 68.6(5) . . . . ?
Co2A N4A C19A C20A -48.9(4) . . . . ?
C24A N4A C19A C18A -173.2(4) . . . . ?
Co2A N4A C19A C18A 69.4(3) . . . . ?
C21A C18A C19A N4A -168.4(4) . . . . ?
C22A C18A C19A N4A 71.8(5) . . . . ?
S4A C18A C19A N4A -48.0(4) . . . . ?
C21A C18A C19A C20A -53.7(5) . . . . ?
C22A C18A C19A C20A -173.5(4) . . . . ?
S4A C18A C19A C20A 66.7(4) . . . . ?
Co2A O7A C20A O8A 174.9(4) . . . . ?
Co2A O7A C20A C19A -4.8(5) . . . . ?
N4A C19A C20A O8A -142.7(5) . . . . ?
C18A C19A C20A O8A 100.6(5) . . . . ?
N4A C19A C20A O7A 37.0(5) . . . . ?
C18A C19A C20A O7A -79.7(5) . . . . ?
C14A N3A C23A C24A -154.3(4) . . . . ?
Co2A N3A C23A C24A -40.7(4) . . . . ?
C19A N4A C24A C23A -152.1(4) . . . . ?
Co2A N4A C24A C23A -38.9(4) . . . . ?
N3A C23A C24A N4A 51.8(5) . . . . ?
N2B Co1B O1B C3B -115(4) . . . . ?
N1B Co1B O1B C3B -27(4) . . . . ?
S2B Co1B O1B C3B 160(4) . . . . ?
S1B Co1B O1B C3B 57(4) . . . . ?
Co1B S1B C1B C4B 135(4) . . . . ?
Cd1B S1B C1B C4B -115(4) . . . . ?
Co1B S1B C1B C2B -3(3) . . . . ?
Cd1B S1B C1B C2B 107(3) . . . . ?
Co1B S1B C1B C5B -110(3) . . . . ?
Cd1B S1B C1B C5B 0(4) . . . . ?
C11B N1B C2B C1B -179(4) . . . . ?
Co1B N1B C2B C1B 64(4) . . . . ?
C11B N1B C2B C3B 71(5) . . . . ?
Co1B N1B C2B C3B -46(4) . . . . ?
C4B C1B C2B N1B -174(4) . . . . ?
C5B C1B C2B N1B 70(5) . . . . ?
S1B C1B C2B N1B -36(5) . . . . ?
C4B C1B C2B C3B -65(6) . . . . ?
C5B C1B C2B C3B 179(4) . . . . ?
S1B C1B C2B C3B 72(4) . . . . ?
Co1B O1B C3B O2B 178(6) . . . . ?
Co1B O1B C3B C2B 6(6) . . . . ?
N1B C2B C3B O1B 28(6) . . . . ?
C1B C2B C3B O1B -92(6) . . . . ?
N1B C2B C3B O2B -145(5) . . . . ?
C1B C2B C3B O2B 95(6) . . . . ?
C12B N2B C7B C8B 71(5) . . . . ?
Co1B N2B C7B C8B -48(4) . . . . ?
C12B N2B C7B C6B -175(5) . . . . ?
Co1B N2B C7B C6B 66(4) . . . . ?
C10B C6B C7B N2B -155(5) . . . . ?
C9B C6B C7B N2B 82(6) . . . . ?
S2B C6B C7B N2B -39(4) . . . . ?
C10B C6B C7B C8B -46(6) . . . . ?
C9B C6B C7B C8B -169(5) . . . . ?
S2B C6B C7B C8B 70(4) . . . . ?
Co1B O3B C8B O4B 173(3) . . . . ?
Co1B O3B C8B C7B -4(5) . . . . ?
N2B C7B C8B O4B -141(5) . . . . ?
C6B C7B C8B O4B 101(6) . . . . ?
N2B C7B C8B O3B 35(5) . . . . ?
C6B C7B C8B O3B -83(5) . . . . ?
C2B N1B C11B C12B -157(4) . . . . ?
Co1B N1B C11B C12B -40(4) . . . . ?
C7B N2B C12B C11B -158(4) . . . . ?
Co1B N2B C12B C11B -43(5) . . . . ?
N1B C11B C12B N2B 54(6) . . . . ?
Co2B S3B C13B C16B 127(4) . . . . ?
Cd1B S3B C13B C16B -129(4) . . . . ?
Co2B S3B C13B C17B -121(4) . . . . ?
Cd1B S3B C13B C17B -17(5) . . . . ?
Co2B S3B C13B C14B 11(3) . . . . ?
Cd1B S3B C13B C14B 115(3) . . . . ?
C23B N3B C14B C15B 78(6) . . . . ?
Co2B N3B C14B C15B -45(4) . . . . ?
C23B N3B C14B C13B -170(5) . . . . ?
Co2B N3B C14B C13B 67(5) . . . . ?
C16B C13B C14B N3B -162(5) . . . . ?
C17B C13B C14B N3B 81(7) . . . . ?
S3B C13B C14B N3B -50(5) . . . . ?
C16B C13B C14B C15B -47(6) . . . . ?
C17B C13B C14B C15B -165(5) . . . . ?
S3B C13B C14B C15B 64(4) . . . . ?
Co2B O5B C15B O6B 178(3) . . . . ?
Co2B O5B C15B C14B 13(4) . . . . ?
N3B C14B C15B O6B -142(4) . . . . ?
C13B C14B C15B O6B 101(5) . . . . ?
N3B C14B C15B O5B 22(6) . . . . ?
C13B C14B C15B O5B -95(5) . . . . ?
Co2B S4B C18B C21B -104(4) . . . . ?
Co2B S4B C18B C22B 126(4) . . . . ?
Co2B S4B C18B C19B 5(3) . . . . ?
C24B N4B C19B C20B 56(5) . . . . ?
Co2B N4B C19B C20B -50(4) . . . . ?
C24B N4B C19B C18B -179(3) . . . . ?
Co2B N4B C19B C18B 75(4) . . . . ?
C21B C18B C19B C20B 173(5) . . . . ?
C22B C18B C19B C20B -60(6) . . . . ?
S4B C18B C19B C20B 67(5) . . . . ?
C21B C18B C19B N4B 57(5) . . . . ?
C22B C18B C19B N4B -176(4) . . . . ?
S4B C18B C19B N4B -49(4) . . . . ?
N4B C19B C20B O7B 52(6) . . . . ?
C18B C19B C20B O7B -67(6) . . . . ?
N4B C19B C20B O8B -156(5) . . . . ?
C18B C19B C20B O8B 85(6) . . . . ?
Co2B O7B C20B C19B -22(6) . . . . ?
Co2B O7B C20B O8B -176(3) . . . . ?
C14B N3B C23B C24B -158(5) . . . . ?
Co2B N3B C23B C24B -41(5) . . . . ?
N3B C23B C24B N4B 55(6) . . . . ?
C19B N4B C24B C23B -147(4) . . . . ?
Co2B N4B C24B C23B -40(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1A H1A O6A 1.00 1.89 2.813(5) 151.7 4_576
N2A H2A O8A 1.00 1.94 2.851(5) 150.9 .
N3A H3A O2A 1.00 1.95 2.823(5) 144.7 .
N4A H4A O4A 1.00 2.00 2.897(5) 148.7 4_675
C5A H9A O6A 0.98 2.46 3.366(7) 154.3 4_576
C9A H13A O4A 0.98 2.63 3.178(6) 115.3 .
C10A H16A O8A 0.98 2.53 3.452(6) 156.3 .
C16A H24A O6A 0.98 2.60 3.153(6) 115.7 .
C17A H27A O2A 0.98 2.56 3.449(6) 150.7 .
C17A H29A S1A 0.98 2.78 3.665(5) 150.1 3_566
C22A H34A O4A 0.98 2.60 3.510(7) 154.0 4_675

_refine_diff_density_max         0.888
_refine_diff_density_min         -0.900
_refine_diff_density_rms         0.119

####################################################################### 
# 
# 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_D3L3-2I
_database_code_depnum_ccdc_archive 'CCDC 1879440'
_audit_update_record             
;
2018-11-16 deposited with the CCDC.
2018-12-17 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         'C72 H132 Cd6 Co6 I6 N12 O30 S12, 12(H2 O)'
_chemical_formula_sum            'C72 H156 Cd6 Co6 I6 N12 O42 S12'
_chemical_formula_weight         4036.18

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0106 0.0060 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   34.458(5)
_cell_length_b                   34.458(5)
_cell_length_c                   9.1227(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     9381(3)
_cell_formula_units_Z            3
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    18334
_cell_measurement_theta_min      3.13
_cell_measurement_theta_max      27.62

_exptl_crystal_description       'hexagonal plate'
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.143
_exptl_crystal_F_000             5904
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    3.532
_shelx_estimated_absorpt_T_min   0.719
_shelx_estimated_absorpt_T_max   0.901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7340
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rigaku FR-E SuperBright'
_diffrn_measurement_device_type  'Rigaku R-AXIS VII'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            24995
_diffrn_reflns_av_unetI/netI     0.0153
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.128
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4776
_reflns_number_gt                4561
_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       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury 3.10'
_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)+(0.0212P)²+22.5609P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4776
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0236
_refine_ls_R_factor_gt           0.0212
_refine_ls_wR_factor_ref         0.0485
_refine_ls_wR_factor_gt          0.0476
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_restrained_S_all      1.140
_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
Cd1 Cd 0.10637(2) 0.22254(2) 0.07842(2) 0.02281(5) Uani 1 1 d . . . . .
Co1 Co -0.01104(2) 0.17844(2) 0.13147(3) 0.01694(6) Uani 1 1 d . . . . .
I1 I 0.12107(2) 0.26312(2) 0.35763(2) 0.03050(5) Uani 1 1 d . . . . .
S1 S 0.03109(2) 0.14877(2) 0.05801(6) 0.01913(10) Uani 1 1 d . . . . .
S2 S -0.04068(2) 0.18162(2) -0.08255(6) 0.02011(11) Uani 1 1 d . . . . .
O1 O -0.06117(5) 0.12081(5) 0.17404(17) 0.0235(3) Uani 1 1 d . . . . .
O2 O -0.08275(6) 0.06475(6) 0.3348(2) 0.0363(4) Uani 1 1 d . . . . .
O3 O 0.03781(5) 0.23773(5) 0.09654(18) 0.0249(3) Uani 1 1 d . . . . .
O4 O 0.05117(6) 0.30835(6) 0.0846(3) 0.0546(6) Uani 1 1 d . . . . .
O5 O 0.12119(6) 0.26767(7) -0.1125(2) 0.0337(4) Uani 1 1 d . . . . .
H5C H 0.0994(11) 0.2565(10) -0.171(3) 0.040 Uiso 1 1 d . U . . .
H5D H 0.1231(11) 0.2898(11) -0.083(4) 0.040 Uiso 1 1 d . U . . .
N1 N 0.00720(6) 0.17283(6) 0.32930(19) 0.0206(4) Uani 1 1 d . . . . .
H1 H 0.0403 0.1926 0.3423 0.025 Uiso 1 1 calc R U . . .
N2 N -0.03895(6) 0.21053(7) 0.2150(2) 0.0247(4) Uani 1 1 d . . . . .
H2 H -0.0723 0.1913 0.2168 0.030 Uiso 1 1 calc R U . . .
C1 C 0.02407(7) 0.11576(7) 0.2281(2) 0.0222(4) Uani 1 1 d . . . . .
C2 C -0.00553(7) 0.12494(7) 0.3340(2) 0.0232(4) Uani 1 1 d . . . . .
H2A H -0.0034 0.1157 0.4361 0.028 Uiso 1 1 calc R U . . .
C3 C -0.05421(7) 0.10023(8) 0.2806(2) 0.0259(5) Uani 1 1 d . . . . .
C4 C 0.06945(8) 0.12869(8) 0.2963(3) 0.0293(5) Uani 1 1 d . . . . .
H4 H 0.0848 0.1604 0.3238 0.044 Uiso 1 1 calc R U . . .
H4A H 0.0649 0.1104 0.3838 0.044 Uiso 1 1 calc R U . . .
H4B H 0.0877 0.1235 0.2252 0.044 Uiso 1 1 calc R U . . .
C5 C 0.00035(9) 0.06598(8) 0.1857(3) 0.0331(5) Uani 1 1 d . . . . .
H5 H -0.0288 0.0574 0.1418 0.050 Uiso 1 1 calc R U . . .
H5A H 0.0188 0.0610 0.1148 0.050 Uiso 1 1 calc R U . . .
H5B H -0.0040 0.0478 0.2734 0.050 Uiso 1 1 calc R U . . .
C6 C -0.04701(7) 0.23142(7) -0.0393(3) 0.0245(5) Uani 1 1 d . . . . .
C10 C -0.09615(8) 0.21942(8) -0.0320(3) 0.0292(5) Uani 1 1 d . . . . .
H10 H -0.1115 0.1971 0.0451 0.044 Uiso 1 1 calc R U . . .
H10A H -0.0978 0.2464 -0.0101 0.044 Uiso 1 1 calc R U . . .
H10B H -0.1106 0.2071 -0.1265 0.044 Uiso 1 1 calc R U . . .
C11 C -0.01796(8) 0.18550(9) 0.4336(3) 0.0310(5) Uani 1 1 d . . . . .
H11 H -0.0023 0.1945 0.5291 0.037 Uiso 1 1 calc R U . . .
H11A H -0.0485 0.1598 0.4498 0.037 Uiso 1 1 calc R U . . .
C12 C -0.02047(9) 0.22414(10) 0.3663(3) 0.0348(6) Uani 1 1 d . . . . .
H12 H -0.0402 0.2312 0.4256 0.042 Uiso 1 1 calc R U . . .
H12A H 0.0097 0.2511 0.3624 0.042 Uiso 1 1 calc R U . . .
C7 C -0.02450(8) 0.24857(7) 0.1121(3) 0.0273(5) Uani 1 1 d . . . . .
H7 H -0.0315 0.2714 0.1524 0.033 Uiso 1 1 calc R U . . .
C8 C 0.02592(8) 0.26803(8) 0.0970(3) 0.0314(5) Uani 1 1 d . . . . .
C9 C -0.02352(9) 0.26623(9) -0.1600(3) 0.0390(6) Uani 1 1 d . . . . .
H9 H 0.0080 0.2741 -0.1655 0.059 Uiso 1 1 calc R U . . .
H9A H -0.0382 0.2538 -0.2542 0.059 Uiso 1 1 calc R U . . .
H9B H -0.0253 0.2931 -0.1378 0.059 Uiso 1 1 calc R U . . .
O6 O 0.05036(7) 0.21784(8) 0.7238(2) 0.0386(5) Uani 1 1 d . . . . .
H6 H 0.0560(11) 0.1995(11) 0.703(4) 0.046 Uiso 1 1 d . U . . .
H6A H 0.0300(12) 0.2103(11) 0.773(4) 0.046 Uiso 1 1 d . U . . .
O7 O 0.13608(7) 0.34530(7) 0.0099(2) 0.0393(4) Uani 1 1 d . . . . .
H7A H 0.1080(12) 0.3306(11) 0.053(4) 0.047 Uiso 1 1 d . U . . .
H7B H 0.1557(11) 0.3550(11) 0.090(4) 0.047 Uiso 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O5 2.2174(18) . ?
Cd1 S1 2.5751(6) . ?
Cd1 S2 2.5974(6) 11 ?
Cd1 I1 2.8269(3) . ?
Co1 O1 1.9099(15) . ?
Co1 O3 1.9156(15) . ?
Co1 N2 1.9472(19) . ?
Co1 N1 1.9522(18) . ?
Co1 S2 2.2313(6) . ?
Co1 S1 2.2553(6) . ?
S1 C1 1.867(2) . ?
S2 C6 1.877(2) . ?
S2 Cd1 2.5973(6) 12 ?
O1 C3 1.294(3) . ?
O2 C3 1.226(3) . ?
O3 C8 1.298(3) . ?
O4 C8 1.221(3) . ?
O5 H5C 0.84(3) . ?
O5 H5D 0.78(3) . ?
N1 C2 1.481(3) . ?
N1 C11 1.492(3) . ?
N1 H1 1.0000 . ?
N2 C7 1.482(3) . ?
N2 C12 1.493(3) . ?
N2 H2 1.0000 . ?
C1 C4 1.528(3) . ?
C1 C5 1.536(3) . ?
C1 C2 1.548(3) . ?
C2 C3 1.532(3) . ?
C2 H2A 1.0000 . ?
C4 H4 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C5 H5 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C6 C9 1.529(3) . ?
C6 C10 1.531(3) . ?
C6 C7 1.549(3) . ?
C10 H10 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C11 C12 1.507(4) . ?
C11 H11 0.9900 . ?
C11 H11A 0.9900 . ?
C12 H12 0.9900 . ?
C12 H12A 0.9900 . ?
C7 C8 1.524(3) . ?
C7 H7 1.0000 . ?
C9 H9 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
O6 H6 0.77(3) . ?
O6 H6A 0.76(3) . ?
O7 H7A 0.92(3) . ?
O7 H7B 0.93(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Cd1 S1 113.61(5) . . ?
O5 Cd1 S2 97.67(5) . 11 ?
S1 Cd1 S2 120.830(17) . 11 ?
O5 Cd1 I1 116.05(6) . . ?
S1 Cd1 I1 113.352(13) . . ?
S2 Cd1 I1 93.223(13) 11 . ?
O1 Co1 O3 176.65(7) . . ?
O1 Co1 N2 93.68(8) . . ?
O3 Co1 N2 83.09(7) . . ?
O1 Co1 N1 82.97(7) . . ?
O3 Co1 N1 96.00(7) . . ?
N2 Co1 N1 88.23(8) . . ?
O1 Co1 S2 91.77(5) . . ?
O3 Co1 S2 88.96(5) . . ?
N2 Co1 S2 86.94(6) . . ?
N1 Co1 S2 172.61(5) . . ?
O1 Co1 S1 92.38(5) . . ?
O3 Co1 S1 90.71(5) . . ?
N2 Co1 S1 170.52(6) . . ?
N1 Co1 S1 85.28(5) . . ?
S2 Co1 S1 100.16(2) . . ?
C1 S1 Co1 96.46(7) . . ?
C1 S1 Cd1 107.52(7) . . ?
Co1 S1 Cd1 95.17(2) . . ?
C6 S2 Co1 97.24(8) . . ?
C6 S2 Cd1 113.18(7) . 12 ?
Co1 S2 Cd1 101.11(2) . 12 ?
C3 O1 Co1 113.79(13) . . ?
C8 O3 Co1 113.25(14) . . ?
Cd1 O5 H5C 110(2) . . ?
Cd1 O5 H5D 107(2) . . ?
H5C O5 H5D 107(3) . . ?
C2 N1 C11 114.59(18) . . ?
C2 N1 Co1 101.90(13) . . ?
C11 N1 Co1 107.31(13) . . ?
C2 N1 H1 110.9 . . ?
C11 N1 H1 110.9 . . ?
Co1 N1 H1 110.9 . . ?
C7 N2 C12 113.93(19) . . ?
C7 N2 Co1 102.20(13) . . ?
C12 N2 Co1 106.62(14) . . ?
C7 N2 H2 111.2 . . ?
C12 N2 H2 111.2 . . ?
Co1 N2 H2 111.2 . . ?
C4 C1 C5 108.90(19) . . ?
C4 C1 C2 111.66(18) . . ?
C5 C1 C2 110.39(19) . . ?
C4 C1 S1 111.04(15) . . ?
C5 C1 S1 107.79(15) . . ?
C2 C1 S1 106.98(14) . . ?
N1 C2 C3 104.00(18) . . ?
N1 C2 C1 110.58(17) . . ?
C3 C2 C1 109.79(18) . . ?
N1 C2 H2A 110.8 . . ?
C3 C2 H2A 110.8 . . ?
C1 C2 H2A 110.8 . . ?
O2 C3 O1 125.0(2) . . ?
O2 C3 C2 122.4(2) . . ?
O1 C3 C2 112.66(18) . . ?
C1 C4 H4 109.5 . . ?
C1 C4 H4A 109.5 . . ?
H4 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C5 H5 109.5 . . ?
C1 C5 H5A 109.5 . . ?
H5 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
H5 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C9 C6 C10 108.86(19) . . ?
C9 C6 C7 112.0(2) . . ?
C10 C6 C7 109.9(2) . . ?
C9 C6 S2 107.93(17) . . ?
C10 C6 S2 112.37(15) . . ?
C7 C6 S2 105.76(15) . . ?
C6 C10 H10 109.5 . . ?
C6 C10 H10A 109.5 . . ?
H10 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
H10 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N1 C11 C12 107.3(2) . . ?
N1 C11 H11 110.3 . . ?
C12 C11 H11 110.3 . . ?
N1 C11 H11A 110.3 . . ?
C12 C11 H11A 110.3 . . ?
H11 C11 H11A 108.5 . . ?
N2 C12 C11 107.6(2) . . ?
N2 C12 H12 110.2 . . ?
C11 C12 H12 110.2 . . ?
N2 C12 H12A 110.2 . . ?
C11 C12 H12A 110.2 . . ?
H12 C12 H12A 108.5 . . ?
N2 C7 C8 104.56(18) . . ?
N2 C7 C6 110.16(18) . . ?
C8 C7 C6 109.3(2) . . ?
N2 C7 H7 110.9 . . ?
C8 C7 H7 110.9 . . ?
C6 C7 H7 110.9 . . ?
O4 C8 O3 125.7(2) . . ?
O4 C8 C7 121.1(2) . . ?
O3 C8 C7 113.28(19) . . ?
C6 C9 H9 109.5 . . ?
C6 C9 H9A 109.5 . . ?
H9 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H6 O6 H6A 116(4) . . ?
H7A O7 H7B 104(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 S1 C1 C4 -122.86(15) . . . . ?
Cd1 S1 C1 C4 -25.34(17) . . . . ?
Co1 S1 C1 C5 117.93(15) . . . . ?
Cd1 S1 C1 C5 -144.55(14) . . . . ?
Co1 S1 C1 C2 -0.79(14) . . . . ?
Cd1 S1 C1 C2 96.73(13) . . . . ?
C11 N1 C2 C3 65.2(2) . . . . ?
Co1 N1 C2 C3 -50.36(17) . . . . ?
C11 N1 C2 C1 -177.03(17) . . . . ?
Co1 N1 C2 C1 67.44(17) . . . . ?
C4 C1 C2 N1 81.2(2) . . . . ?
C5 C1 C2 N1 -157.47(18) . . . . ?
S1 C1 C2 N1 -40.5(2) . . . . ?
C4 C1 C2 C3 -164.58(18) . . . . ?
C5 C1 C2 C3 -43.3(2) . . . . ?
S1 C1 C2 C3 73.73(19) . . . . ?
Co1 O1 C3 O2 173.4(2) . . . . ?
Co1 O1 C3 C2 -6.9(2) . . . . ?
N1 C2 C3 O2 -140.9(2) . . . . ?
C1 C2 C3 O2 100.8(3) . . . . ?
N1 C2 C3 O1 39.4(2) . . . . ?
C1 C2 C3 O1 -79.0(2) . . . . ?
Co1 S2 C6 C9 125.98(16) . . . . ?
Cd1 S2 C6 C9 -128.61(15) 12 . . . ?
Co1 S2 C6 C10 -113.98(16) . . . . ?
Cd1 S2 C6 C10 -8.57(19) 12 . . . ?
Co1 S2 C6 C7 5.91(15) . . . . ?
Cd1 S2 C6 C7 111.32(14) 12 . . . ?
C2 N1 C11 C12 -150.59(19) . . . . ?
Co1 N1 C11 C12 -38.2(2) . . . . ?
C7 N2 C12 C11 -152.8(2) . . . . ?
Co1 N2 C12 C11 -40.8(2) . . . . ?
N1 C11 C12 N2 52.7(2) . . . . ?
C12 N2 C7 C8 65.3(2) . . . . ?
Co1 N2 C7 C8 -49.32(19) . . . . ?
C12 N2 C7 C6 -177.39(18) . . . . ?
Co1 N2 C7 C6 68.03(18) . . . . ?
C9 C6 C7 N2 -163.32(19) . . . . ?
C10 C6 C7 N2 75.5(2) . . . . ?
S2 C6 C7 N2 -46.0(2) . . . . ?
C9 C6 C7 C8 -49.0(3) . . . . ?
C10 C6 C7 C8 -170.11(18) . . . . ?
S2 C6 C7 C8 68.4(2) . . . . ?
Co1 O3 C8 O4 176.2(3) . . . . ?
Co1 O3 C8 C7 -5.0(3) . . . . ?
N2 C7 C8 O4 -143.8(3) . . . . ?
C6 C7 C8 O4 98.3(3) . . . . ?
N2 C7 C8 O3 37.3(3) . . . . ?
C6 C7 C8 O3 -80.6(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 I1 1.00 2.63 3.5966(18) 162.7 .
N2 H2 O7 1.00 2.22 2.975(3) 131.3 6_455
C4 H4 I1 0.98 3.12 4.086(3) 167.5 .
C10 H10 O5 0.98 2.35 3.214(3) 146.8 12
C11 H11 O6 0.99 2.37 3.342(3) 165.9 .
N1 H1 I1 1.00 2.63 3.5966(18) 162.7 .
N2 H2 O7 1.00 2.22 2.975(3) 131.3 6_455
O5 H5C O6 0.84(3) 1.82(3) 2.635(3) 164(3) 1_554
O5 H5D O7 0.78(3) 1.93(3) 2.700(3) 170(3) .
O6 H6 O2 0.77(3) 1.99(4) 2.758(3) 173(4) 11_556
O6 H6A S2 0.76(3) 2.50(4) 3.257(2) 175(4) 1_556
O7 H7A O4 0.92(3) 1.73(4) 2.631(3) 163(3) .
O7 H7B I1 0.93(3) 2.71(3) 3.619(2) 165(3) 16

_refine_diff_density_max         0.566
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.072

####################################################################### 
# 
# 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_L3-1Br
_database_code_depnum_ccdc_archive 'CCDC 1879443'
_audit_update_record             
;
2018-11-16 deposited with the CCDC.
2018-12-17 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         'C36 H60 Br3 Cd3 Co3 N6 O12 S6, 9(O)'
_chemical_formula_sum            'C36 H60 Br3 Cd3 Co3 N6 O21 S6'
_chemical_formula_weight         1858.98

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cd Cd -0.8075 1.2024 '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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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      orthorhombic
_space_group_IT_number           20
_space_group_name_H-M_alt        'C 2 2 21'
_space_group_name_Hall           'C 2c 2'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   11.0409(17)
_cell_length_b                   24.930(4)
_cell_length_c                   22.688(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6244.7(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    11556
_cell_measurement_theta_min      3.07
_cell_measurement_theta_max      27.64

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.977
_exptl_crystal_F_000             3648
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    3.972
_shelx_estimated_absorpt_T_min   0.692
_shelx_estimated_absorpt_T_max   0.961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7510
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rigaku FR-E SuperBright'
_diffrn_measurement_device_type  'Rigaku R-AXIS VII'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            24948
_diffrn_reflns_av_unetI/netI     0.0941
_diffrn_reflns_av_R_equivalents  0.0789
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.068
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7173
_reflns_number_gt                5635
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.820
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.998

_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       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury 3.10'
_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)+(0.0391P)²+1.4089P] 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 1785 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.022(8)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         7173
_refine_ls_number_parameters     349
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_gt           0.0595
_refine_ls_wR_factor_ref         0.1002
_refine_ls_wR_factor_gt          0.0945
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_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
Cd1 Cd 0.0000 0.37815(4) 0.2500 0.0259(3) Uani 1 2 d S T P . .
Cd2 Cd -0.02765(7) 0.16931(3) 0.11902(3) 0.0287(2) Uani 1 1 d . . . . .
Co1 Co -0.04143(11) 0.30779(5) 0.12165(5) 0.0203(3) Uani 1 1 d . . . . .
Co2 Co 0.0000 0.09928(7) 0.2500 0.0242(4) Uani 1 2 d S T P . .
Br1 Br 0.0000 0.47888(6) 0.2500 0.0372(4) Uani 1 2 d S T P . .
Br2 Br -0.04126(12) 0.12646(5) 0.01927(5) 0.0497(4) Uani 1 1 d . . . . .
S1 S 0.1171(2) 0.31558(10) 0.18317(10) 0.0233(6) Uani 1 1 d . . . . .
S2 S -0.1374(2) 0.24470(10) 0.17261(10) 0.0235(6) Uani 1 1 d . . . . .
S3 S 0.1210(2) 0.15841(10) 0.20278(11) 0.0249(6) Uani 1 1 d . . . . .
O1 O 0.0494(5) 0.2564(2) 0.0778(2) 0.0250(15) Uani 1 1 d . . . . .
O2 O 0.2295(6) 0.2497(3) 0.0330(3) 0.0395(19) Uani 1 1 d . . . . .
O3 O -0.1331(6) 0.3622(2) 0.1623(3) 0.0219(15) Uani 1 1 d . . . . .
O4 O -0.3228(7) 0.3921(3) 0.1679(4) 0.049(2) Uani 1 1 d . . . . .
O5 O 0.1142(6) 0.0978(3) 0.3133(3) 0.0266(16) Uani 1 1 d . . . . .
O6 O 0.3132(8) 0.0830(3) 0.3254(3) 0.051(2) Uani 1 1 d . . . . .
N1 N 0.0379(7) 0.3578(3) 0.0690(3) 0.0235(18) Uani 1 1 d . . . . .
H1 H 0.0376 0.3946 0.0864 0.028 Uiso 1 1 calc R U . . .
N2 N -0.1793(7) 0.3077(3) 0.0680(3) 0.024(2) Uani 1 1 d . . . . .
H2 H -0.1847 0.2733 0.0456 0.029 Uiso 1 1 calc R U . . .
N3 N 0.1023(8) 0.0419(3) 0.2183(3) 0.033(2) Uani 1 1 d . . . . .
H3 H 0.0899 0.0383 0.1748 0.040 Uiso 1 1 calc R U . . .
C1 C 0.2215(9) 0.3474(4) 0.1279(4) 0.029(3) Uani 1 1 d . . . . .
C2 C 0.1630(9) 0.3360(4) 0.0681(4) 0.029(3) Uani 1 1 d . . . . .
H2A H 0.2109 0.3532 0.0358 0.035 Uiso 1 1 calc R U . . .
C3 C 0.1500(10) 0.2765(4) 0.0567(4) 0.032(3) Uani 1 1 d . . . . .
C4 C 0.3444(9) 0.3194(5) 0.1333(5) 0.044(3) Uani 1 1 d . . . . .
H4 H 0.3345 0.2809 0.1256 0.066 Uiso 1 1 calc R U . . .
H4A H 0.4010 0.3347 0.1046 0.066 Uiso 1 1 calc R U . . .
H4B H 0.3764 0.3245 0.1732 0.066 Uiso 1 1 calc R U . . .
C5 C 0.2379(10) 0.4071(5) 0.1399(5) 0.043(3) Uani 1 1 d . . . . .
H5 H 0.2756 0.4120 0.1786 0.064 Uiso 1 1 calc R U . . .
H5A H 0.2899 0.4228 0.1094 0.064 Uiso 1 1 calc R U . . .
H5B H 0.1588 0.4248 0.1393 0.064 Uiso 1 1 calc R U . . .
C6 C -0.2927(9) 0.2598(5) 0.1446(4) 0.030(2) Uani 1 1 d . . . . .
C7 C -0.2817(9) 0.3136(4) 0.1098(4) 0.029(3) Uani 1 1 d . . . . .
H7 H -0.3585 0.3214 0.0880 0.034 Uiso 1 1 calc R U . . .
C8 C -0.2484(10) 0.3600(5) 0.1492(4) 0.032(3) Uani 1 1 d . . . . .
C9 C -0.3420(9) 0.2154(4) 0.1073(4) 0.036(3) Uani 1 1 d . . . . .
H9 H -0.2899 0.2103 0.0728 0.054 Uiso 1 1 calc R U . . .
H9A H -0.3443 0.1822 0.1304 0.054 Uiso 1 1 calc R U . . .
H9B H -0.4241 0.2246 0.0944 0.054 Uiso 1 1 calc R U . . .
C10 C -0.3722(9) 0.2686(5) 0.1988(5) 0.048(3) Uani 1 1 d . . . . .
H10 H -0.3385 0.2978 0.2226 0.072 Uiso 1 1 calc R U . . .
H10A H -0.4544 0.2781 0.1863 0.072 Uiso 1 1 calc R U . . .
H10B H -0.3746 0.2357 0.2223 0.072 Uiso 1 1 calc R U . . .
C11 C -0.0312(9) 0.3573(4) 0.0117(4) 0.032(3) Uani 1 1 d . . . . .
H11 H -0.0076 0.3259 -0.0123 0.039 Uiso 1 1 calc R U . . .
H11A H -0.0143 0.3903 -0.0111 0.039 Uiso 1 1 calc R U . . .
C12 C -0.1639(9) 0.3544(4) 0.0276(4) 0.026(2) Uani 1 1 d . . . . .
H12 H -0.1898 0.3879 0.0474 0.031 Uiso 1 1 calc R U . . .
H12A H -0.2136 0.3494 -0.0083 0.031 Uiso 1 1 calc R U . . .
C13 C 0.2480(9) 0.1101(5) 0.1890(5) 0.032(3) Uani 1 1 d . . . . .
C14 C 0.2242(10) 0.0641(5) 0.2309(4) 0.039(3) Uani 1 1 d . . . . .
H14 H 0.2871 0.0356 0.2257 0.047 Uiso 1 1 calc R U . . .
C15 C 0.2212(12) 0.0825(4) 0.2945(5) 0.038(3) Uani 1 1 d . . . . .
C16 C 0.3670(9) 0.1379(5) 0.2028(5) 0.049(3) Uani 1 1 d . . . . .
H16 H 0.3796 0.1674 0.1750 0.073 Uiso 1 1 calc R U . . .
H16A H 0.3645 0.1522 0.2431 0.073 Uiso 1 1 calc R U . . .
H16B H 0.4337 0.1122 0.1994 0.073 Uiso 1 1 calc R U . . .
C17 C 0.2510(10) 0.0928(5) 0.1232(5) 0.051(4) Uani 1 1 d . . . . .
H17 H 0.2667 0.1242 0.0984 0.077 Uiso 1 1 calc R U . . .
H17A H 0.3154 0.0663 0.1173 0.077 Uiso 1 1 calc R U . . .
H17B H 0.1728 0.0770 0.1124 0.077 Uiso 1 1 calc R U . . .
C18 C 0.0671(9) -0.0082(4) 0.2488(6) 0.045(3) Uani 1 1 d . . . . .
H18 H 0.1014 -0.0091 0.2891 0.054 Uiso 1 1 calc R U . . .
H18A H 0.0969 -0.0399 0.2269 0.054 Uiso 1 1 calc R U . . .
O7 O 0.6406(11) 0.0465(4) 0.0631(4) 0.100(4) Uani 1 1 d . . . . .
O8 O 0.838(3) 0.0000 0.0000 0.190(11) Uani 1 2 d S T P . .
O9 O 0.4716(10) -0.0267(3) 0.0926(3) 0.078(3) Uani 1 1 d . . . . .
O10 O 0.0448(10) -0.0211(4) 0.1095(4) 0.098(4) Uani 1 1 d . . . . .
O11A O 0.3126(18) 0.0000 0.0000 0.128(7) Uiso 1 2 d S . P A 1
O11B O 0.098(2) 0.0000 0.0000 0.209(11) Uiso 1 2 d S . P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O3 2.505(6) 4 ?
Cd1 O3 2.505(6) . ?
Cd1 Br1 2.5111(18) . ?
Cd1 S1 2.531(3) . ?
Cd1 S1 2.531(3) 4 ?
Cd2 Br2 2.5071(13) . ?
Cd2 O1 2.512(6) . ?
Cd2 S3 2.526(3) . ?
Cd2 O5 2.539(7) 4 ?
Cd2 S2 2.546(3) . ?
Co1 O1 1.908(6) . ?
Co1 O3 1.927(6) . ?
Co1 N1 1.936(7) . ?
Co1 N2 1.949(8) . ?
Co1 S2 2.221(3) . ?
Co1 S1 2.247(3) . ?
Co2 O5 1.911(6) . ?
Co2 O5 1.911(6) 4 ?
Co2 N3 1.959(8) 4 ?
Co2 N3 1.959(8) . ?
Co2 S3 2.260(3) . ?
Co2 S3 2.260(3) 4 ?
S1 C1 1.880(10) . ?
S2 C6 1.867(10) . ?
S3 C13 1.875(10) . ?
O1 C3 1.309(12) . ?
O2 C3 1.227(11) . ?
O3 C8 1.308(12) . ?
O4 C8 1.223(12) . ?
O5 C15 1.313(13) . ?
O5 Cd2 2.539(7) 4 ?
O6 C15 1.233(13) . ?
N1 C2 1.484(12) . ?
N1 C11 1.507(10) . ?
N1 H1 1.0000 . ?
N2 C7 1.482(12) . ?
N2 C12 1.490(12) . ?
N2 H2 1.0000 . ?
N3 C18 1.481(12) . ?
N3 C14 1.483(14) . ?
N3 H3 1.0000 . ?
C1 C5 1.522(16) . ?
C1 C2 1.530(13) . ?
C1 C4 1.531(14) . ?
C2 C3 1.513(15) . ?
C2 H2A 1.0000 . ?
C4 H4 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C5 H5 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C6 C9 1.495(14) . ?
C6 C10 1.527(13) . ?
C6 C7 1.561(14) . ?
C7 C8 1.508(15) . ?
C7 H7 1.0000 . ?
C9 H9 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C10 H10 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C11 C12 1.510(13) . ?
C11 H11 0.9900 . ?
C11 H11A 0.9900 . ?
C12 H12 0.9900 . ?
C12 H12A 0.9900 . ?
C13 C14 1.511(15) . ?
C13 C16 1.519(15) . ?
C13 C17 1.555(15) . ?
C14 C15 1.516(15) . ?
C14 H14 1.0000 . ?
C16 H16 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C17 H17 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C18 C18 1.48(2) 4 ?
C18 H18 0.9900 . ?
C18 H18A 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Cd1 O3 161.7(3) 4 . ?
O3 Cd1 Br1 99.16(14) 4 . ?
O3 Cd1 Br1 99.16(14) . . ?
O3 Cd1 S1 94.46(15) 4 . ?
O3 Cd1 S1 74.10(15) . . ?
Br1 Cd1 S1 128.05(6) . . ?
O3 Cd1 S1 74.10(15) 4 4 ?
O3 Cd1 S1 94.46(15) . 4 ?
Br1 Cd1 S1 128.05(6) . 4 ?
S1 Cd1 S1 103.89(11) . 4 ?
Br2 Cd2 O1 92.99(13) . . ?
Br2 Cd2 S3 132.24(7) . . ?
O1 Cd2 S3 98.80(14) . . ?
Br2 Cd2 O5 102.98(15) . 4 ?
O1 Cd2 O5 163.56(19) . 4 ?
S3 Cd2 O5 73.38(15) . 4 ?
Br2 Cd2 S2 135.82(7) . . ?
O1 Cd2 S2 72.62(14) . . ?
S3 Cd2 S2 91.70(8) . . ?
O5 Cd2 S2 92.87(16) 4 . ?
O1 Co1 O3 177.0(3) . . ?
O1 Co1 N1 82.7(3) . . ?
O3 Co1 N1 94.6(3) . . ?
O1 Co1 N2 94.8(3) . . ?
O3 Co1 N2 83.6(3) . . ?
N1 Co1 N2 88.2(3) . . ?
O1 Co1 S2 92.7(2) . . ?
O3 Co1 S2 89.9(2) . . ?
N1 Co1 S2 173.2(2) . . ?
N2 Co1 S2 87.2(3) . . ?
O1 Co1 S1 88.42(19) . . ?
O3 Co1 S1 92.9(2) . . ?
N1 Co1 S1 88.6(2) . . ?
N2 Co1 S1 175.1(3) . . ?
S2 Co1 S1 96.30(10) . . ?
O5 Co2 O5 177.8(4) . 4 ?
O5 Co2 N3 95.2(3) . 4 ?
O5 Co2 N3 83.2(3) 4 4 ?
O5 Co2 N3 83.2(3) . . ?
O5 Co2 N3 95.2(3) 4 . ?
N3 Co2 N3 86.3(5) 4 . ?
O5 Co2 S3 88.7(2) . . ?
O5 Co2 S3 92.7(2) 4 . ?
N3 Co2 S3 172.4(3) 4 . ?
N3 Co2 S3 87.8(3) . . ?
O5 Co2 S3 92.7(2) . 4 ?
O5 Co2 S3 88.8(2) 4 4 ?
N3 Co2 S3 87.8(3) 4 4 ?
N3 Co2 S3 172.4(3) . 4 ?
S3 Co2 S3 98.56(14) . 4 ?
C1 S1 Co1 95.7(3) . . ?
C1 S1 Cd1 116.9(4) . . ?
Co1 S1 Cd1 91.57(9) . . ?
C6 S2 Co1 96.8(3) . . ?
C6 S2 Cd2 115.1(3) . . ?
Co1 S2 Cd2 92.70(9) . . ?
C13 S3 Co2 95.8(4) . . ?
C13 S3 Cd2 115.5(4) . . ?
Co2 S3 Cd2 92.43(9) . . ?
C3 O1 Co1 112.3(6) . . ?
C3 O1 Cd2 139.0(6) . . ?
Co1 O1 Cd2 102.0(2) . . ?
C8 O3 Co1 111.9(6) . . ?
C8 O3 Cd1 139.4(6) . . ?
Co1 O3 Cd1 100.6(3) . . ?
C15 O5 Co2 110.9(6) . . ?
C15 O5 Cd2 137.6(6) . 4 ?
Co2 O5 Cd2 101.1(3) . 4 ?
C2 N1 C11 117.1(7) . . ?
C2 N1 Co1 101.2(6) . . ?
C11 N1 Co1 107.3(6) . . ?
C2 N1 H1 110.2 . . ?
C11 N1 H1 110.2 . . ?
Co1 N1 H1 110.2 . . ?
C7 N2 C12 113.8(8) . . ?
C7 N2 Co1 101.3(5) . . ?
C12 N2 Co1 107.1(6) . . ?
C7 N2 H2 111.4 . . ?
C12 N2 H2 111.4 . . ?
Co1 N2 H2 111.4 . . ?
C18 N3 C14 117.6(8) . . ?
C18 N3 Co2 107.0(7) . . ?
C14 N3 Co2 100.4(6) . . ?
C18 N3 H3 110.4 . . ?
C14 N3 H3 110.4 . . ?
Co2 N3 H3 110.4 . . ?
C5 C1 C2 113.0(9) . . ?
C5 C1 C4 109.0(9) . . ?
C2 C1 C4 111.1(9) . . ?
C5 C1 S1 111.5(8) . . ?
C2 C1 S1 104.7(7) . . ?
C4 C1 S1 107.2(7) . . ?
N1 C2 C3 105.9(8) . . ?
N1 C2 C1 108.2(8) . . ?
C3 C2 C1 112.0(9) . . ?
N1 C2 H2A 110.2 . . ?
C3 C2 H2A 110.2 . . ?
C1 C2 H2A 110.2 . . ?
O2 C3 O1 123.9(10) . . ?
O2 C3 C2 122.8(10) . . ?
O1 C3 C2 113.2(9) . . ?
C1 C4 H4 109.5 . . ?
C1 C4 H4A 109.5 . . ?
H4 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C5 H5 109.5 . . ?
C1 C5 H5A 109.5 . . ?
H5 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
H5 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C9 C6 C10 110.7(9) . . ?
C9 C6 C7 112.2(8) . . ?
C10 C6 C7 109.2(9) . . ?
C9 C6 S2 112.2(8) . . ?
C10 C6 S2 106.4(6) . . ?
C7 C6 S2 105.9(7) . . ?
N2 C7 C8 105.6(9) . . ?
N2 C7 C6 107.4(8) . . ?
C8 C7 C6 112.2(8) . . ?
N2 C7 H7 110.5 . . ?
C8 C7 H7 110.5 . . ?
C6 C7 H7 110.5 . . ?
O4 C8 O3 123.2(10) . . ?
O4 C8 C7 123.0(10) . . ?
O3 C8 C7 113.9(9) . . ?
C6 C9 H9 109.5 . . ?
C6 C9 H9A 109.5 . . ?
H9 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C10 H10 109.5 . . ?
C6 C10 H10A 109.5 . . ?
H10 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
H10 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N1 C11 C12 106.6(7) . . ?
N1 C11 H11 110.4 . . ?
C12 C11 H11 110.4 . . ?
N1 C11 H11A 110.4 . . ?
C12 C11 H11A 110.4 . . ?
H11 C11 H11A 108.6 . . ?
N2 C12 C11 107.2(8) . . ?
N2 C12 H12 110.3 . . ?
C11 C12 H12 110.3 . . ?
N2 C12 H12A 110.3 . . ?
C11 C12 H12A 110.3 . . ?
H12 C12 H12A 108.5 . . ?
C14 C13 C16 111.6(9) . . ?
C14 C13 C17 113.4(10) . . ?
C16 C13 C17 107.8(9) . . ?
C14 C13 S3 104.7(7) . . ?
C16 C13 S3 108.6(8) . . ?
C17 C13 S3 110.7(7) . . ?
N3 C14 C13 108.6(8) . . ?
N3 C14 C15 106.0(9) . . ?
C13 C14 C15 111.9(10) . . ?
N3 C14 H14 110.1 . . ?
C13 C14 H14 110.1 . . ?
C15 C14 H14 110.1 . . ?
O6 C15 O5 123.6(10) . . ?
O6 C15 C14 121.8(11) . . ?
O5 C15 C14 114.6(10) . . ?
C13 C16 H16 109.5 . . ?
C13 C16 H16A 109.5 . . ?
H16 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C17 H17 109.5 . . ?
C13 C17 H17A 109.5 . . ?
H17 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N3 C18 C18 106.2(7) . 4 ?
N3 C18 H18 110.5 . . ?
C18 C18 H18 110.5 4 . ?
N3 C18 H18A 110.5 . . ?
C18 C18 H18A 110.5 4 . ?
H18 C18 H18A 108.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 S1 C1 C5 105.8(7) . . . . ?
Cd1 S1 C1 C5 11.1(8) . . . . ?
Co1 S1 C1 C2 -16.8(7) . . . . ?
Cd1 S1 C1 C2 -111.5(7) . . . . ?
Co1 S1 C1 C4 -134.9(7) . . . . ?
Cd1 S1 C1 C4 130.4(7) . . . . ?
C11 N1 C2 C3 -67.5(10) . . . . ?
Co1 N1 C2 C3 48.7(8) . . . . ?
C11 N1 C2 C1 172.3(8) . . . . ?
Co1 N1 C2 C1 -71.4(8) . . . . ?
C5 C1 C2 N1 -64.9(11) . . . . ?
C4 C1 C2 N1 172.1(8) . . . . ?
S1 C1 C2 N1 56.7(9) . . . . ?
C5 C1 C2 C3 178.9(9) . . . . ?
C4 C1 C2 C3 55.9(11) . . . . ?
S1 C1 C2 C3 -59.6(10) . . . . ?
Co1 O1 C3 O2 171.3(8) . . . . ?
Cd2 O1 C3 O2 26.8(15) . . . . ?
Co1 O1 C3 C2 -4.9(9) . . . . ?
Cd2 O1 C3 C2 -149.3(7) . . . . ?
N1 C2 C3 O2 153.4(9) . . . . ?
C1 C2 C3 O2 -89.0(11) . . . . ?
N1 C2 C3 O1 -30.5(10) . . . . ?
C1 C2 C3 O1 87.2(10) . . . . ?
Co1 S2 C6 C9 113.0(7) . . . . ?
Cd2 S2 C6 C9 16.8(8) . . . . ?
Co1 S2 C6 C10 -125.9(7) . . . . ?
Cd2 S2 C6 C10 137.9(7) . . . . ?
Co1 S2 C6 C7 -9.7(6) . . . . ?
Cd2 S2 C6 C7 -105.9(6) . . . . ?
C12 N2 C7 C8 -65.2(9) . . . . ?
Co1 N2 C7 C8 49.4(8) . . . . ?
C12 N2 C7 C6 174.9(7) . . . . ?
Co1 N2 C7 C6 -70.4(8) . . . . ?
C9 C6 C7 N2 -72.2(10) . . . . ?
C10 C6 C7 N2 164.7(8) . . . . ?
S2 C6 C7 N2 50.5(8) . . . . ?
C9 C6 C7 C8 172.2(8) . . . . ?
C10 C6 C7 C8 49.1(11) . . . . ?
S2 C6 C7 C8 -65.1(9) . . . . ?
Co1 O3 C8 O4 -176.7(9) . . . . ?
Cd1 O3 C8 O4 42.7(17) . . . . ?
Co1 O3 C8 C7 4.4(10) . . . . ?
Cd1 O3 C8 C7 -136.1(8) . . . . ?
N2 C7 C8 O4 143.8(10) . . . . ?
C6 C7 C8 O4 -99.5(12) . . . . ?
N2 C7 C8 O3 -37.4(11) . . . . ?
C6 C7 C8 O3 79.3(11) . . . . ?
C2 N1 C11 C12 152.7(8) . . . . ?
Co1 N1 C11 C12 39.8(9) . . . . ?
C7 N2 C12 C11 151.5(8) . . . . ?
Co1 N2 C12 C11 40.4(8) . . . . ?
N1 C11 C12 N2 -53.0(10) . . . . ?
Co2 S3 C13 C14 -16.9(7) . . . . ?
Cd2 S3 C13 C14 -112.4(7) . . . . ?
Co2 S3 C13 C16 -136.1(7) . . . . ?
Cd2 S3 C13 C16 128.4(6) . . . . ?
Co2 S3 C13 C17 105.7(8) . . . . ?
Cd2 S3 C13 C17 10.2(9) . . . . ?
C18 N3 C14 C13 172.0(9) . . . . ?
Co2 N3 C14 C13 -72.5(8) . . . . ?
C18 N3 C14 C15 -67.6(11) . . . . ?
Co2 N3 C14 C15 47.9(9) . . . . ?
C16 C13 C14 N3 175.0(8) . . . . ?
C17 C13 C14 N3 -62.9(11) . . . . ?
S3 C13 C14 N3 57.8(10) . . . . ?
C16 C13 C14 C15 58.3(12) . . . . ?
C17 C13 C14 C15 -179.7(9) . . . . ?
S3 C13 C14 C15 -58.9(11) . . . . ?
Co2 O5 C15 O6 173.0(9) . . . . ?
Cd2 O5 C15 O6 36.5(17) 4 . . . ?
Co2 O5 C15 C14 -6.6(11) . . . . ?
Cd2 O5 C15 C14 -143.1(8) 4 . . . ?
N3 C14 C15 O6 151.1(11) . . . . ?
C13 C14 C15 O6 -90.7(13) . . . . ?
N3 C14 C15 O5 -29.4(13) . . . . ?
C13 C14 C15 O5 88.9(12) . . . . ?
C14 N3 C18 C18 155.0(11) . . . 4 ?
Co2 N3 C18 C18 43.0(12) . . . 4 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O9 1.00 2.10 3.019(11) 152.5 5_455
N2 H2 O2 1.00 2.10 2.883(10) 133.9 7_455
N3 H3 O10 1.00 2.15 2.994(12) 140.6 .
C4 H4 O2 0.98 2.52 3.132(13) 120.1 .
C4 H4A Br2 0.98 3.04 3.924(11) 150.8 7
C14 H14 Br1 1.00 2.80 3.738(11) 156.7 5_545
C16 H16A O6 0.98 2.60 3.156(14) 115.8 .
C18 H18A O4 0.99 2.34 3.322(13) 173.7 5_545


_refine_diff_density_max         1.118
_refine_diff_density_min         -0.809
_refine_diff_density_rms         0.139

####################################################################### 
# 
# 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_D3L3-2Cl
_database_code_depnum_ccdc_archive 'CCDC 1879446'
_audit_update_record             
;
2018-11-16 deposited with the CCDC.
2018-12-17 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         'C72 H120 Cd6 Cl6 Co6 N12 O30 S12, 12(O)'
_chemical_formula_sum            'C72 H156 Cd6 Cl6 Co6 N12 O42 S12'
_chemical_formula_weight         3487.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   34.066(12)
_cell_length_b                   34.066(12)
_cell_length_c                   8.8283(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     8873(6)
_cell_formula_units_Z            3
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    10157
_cell_measurement_theta_min      3.17
_cell_measurement_theta_max      27.48

_exptl_crystal_description       'hexagonal plate'
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.958
_exptl_crystal_F_000             5256
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    2.303
_shelx_estimated_absorpt_T_min   0.855
_shelx_estimated_absorpt_T_max   0.934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4958
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku FR-E SuperBright'
_diffrn_measurement_method       'Rigaku R-AXIS VII'
_diffrn_detector_area_resol_mean 10.00
_diffrn_reflns_number            23165
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.164
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4520
_reflns_number_gt                4098
_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       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury 3.10'
_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)+(0.0422P)²+55.5021P] 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         4520
_refine_ls_number_parameters     235
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0462
_refine_ls_wR_factor_ref         0.1149
_refine_ls_wR_factor_gt          0.1113
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_restrained_S_all      1.120
_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
Cd1 Cd 0.22220(2) 0.10562(2) 0.42686(4) 0.03582(12) Uani 1 1 d . . . . .
Co1 Co 0.17858(2) -0.01198(2) 0.38296(7) 0.03235(15) Uani 1 1 d . . . . .
Cl1 Cl 0.25846(4) 0.11383(4) 0.16316(15) 0.0480(3) Uani 1 1 d . . . . .
S1 S 0.14638(3) 0.02919(3) 0.44908(13) 0.0336(2) Uani 1 1 d . . . . .
S2 S 0.18011(3) -0.04021(3) 0.61045(14) 0.0359(2) Uani 1 1 d . . . . .
O1 O 0.27719(11) 0.12761(12) 0.6020(4) 0.0489(8) Uani 1 1 d . . . . .
O2 O 0.12175(9) -0.06430(9) 0.3337(3) 0.0345(6) Uani 1 1 d . . . . .
O3 O 0.06518(10) -0.08778(10) 0.1649(4) 0.0420(7) Uani 1 1 d . . . . .
O4 O 0.23742(10) 0.03906(10) 0.4217(4) 0.0420(8) Uani 1 1 d . . . . .
O5 O 0.30935(12) 0.05554(12) 0.4502(7) 0.0884(17) Uani 1 1 d . . . . .
N1 N 0.17446(12) 0.00557(11) 0.1754(4) 0.0346(8) Uani 1 1 d . . . . .
H1 H 0.1938 0.0391 0.1614 0.041 Uiso 1 1 calc R U . . .
N2 N 0.21380(12) -0.03871(12) 0.3055(5) 0.0415(9) Uani 1 1 d . . . . .
H2 H 0.1954 -0.0726 0.3028 0.050 Uiso 1 1 calc R U . . .
C1 C 0.11460(14) 0.02127(14) 0.2689(5) 0.0342(9) Uani 1 1 d . . . . .
C2 C 0.12550(14) -0.00889(14) 0.1641(5) 0.0347(9) Uani 1 1 d . . . . .
H2A H 0.1170 -0.0072 0.0568 0.042 Uiso 1 1 calc R U . . .
C3 C 0.10071(14) -0.05795(14) 0.2203(5) 0.0360(9) Uani 1 1 d . . . . .
C4 C 0.06370(14) -0.00299(16) 0.3044(6) 0.0409(10) Uani 1 1 d . . . . .
H4 H 0.0546 -0.0323 0.3518 0.061 Uiso 1 1 calc R U . . .
H4A H 0.0574 0.0156 0.3737 0.061 Uiso 1 1 calc R U . . .
H4B H 0.0466 -0.0078 0.2103 0.061 Uiso 1 1 calc R U . . .
C5 C 0.12831(16) 0.06681(15) 0.1953(6) 0.0412(10) Uani 1 1 d . . . . .
H5 H 0.1608 0.0826 0.1722 0.062 Uiso 1 1 calc R U . . .
H5A H 0.1111 0.0619 0.1014 0.062 Uiso 1 1 calc R U . . .
H5B H 0.1218 0.0853 0.2649 0.062 Uiso 1 1 calc R U . . .
C6 C 0.23164(14) -0.04532(14) 0.5759(6) 0.0407(11) Uani 1 1 d . . . . .
C7 C 0.25108(14) -0.02236(15) 0.4207(6) 0.0447(12) Uani 1 1 d . . . . .
H7 H 0.2754 -0.0286 0.3862 0.054 Uiso 1 1 calc R U . . .
C8 C 0.26921(16) 0.02839(17) 0.4324(7) 0.0532(14) Uani 1 1 d . . . . .
C9 C 0.26534(17) -0.02005(18) 0.7044(7) 0.0559(14) Uani 1 1 d . . . . .
H9 H 0.2722 0.0115 0.7070 0.084 Uiso 1 1 calc R U . . .
H9A H 0.2520 -0.0347 0.8013 0.084 Uiso 1 1 calc R U . . .
H9B H 0.2933 -0.0208 0.6869 0.084 Uiso 1 1 calc R U . . .
C10 C 0.22150(16) -0.09433(15) 0.5739(7) 0.0502(13) Uani 1 1 d . . . . .
H10 H 0.2000 -0.1109 0.4923 0.075 Uiso 1 1 calc R U . . .
H10A H 0.2497 -0.0948 0.5568 0.075 Uiso 1 1 calc R U . . .
H10B H 0.2083 -0.1087 0.6712 0.075 Uiso 1 1 calc R U . . .
C11 C 0.18951(17) -0.01958(16) 0.0727(6) 0.0446(11) Uani 1 1 d . . . . .
H11 H 0.1988 -0.0044 -0.0271 0.054 Uiso 1 1 calc R U . . .
H11A H 0.1646 -0.0511 0.0572 0.054 Uiso 1 1 calc R U . . .
C12 C 0.22943(18) -0.01919(19) 0.1513(6) 0.0529(13) Uani 1 1 d . . . . .
H12 H 0.2394 -0.0376 0.0935 0.064 Uiso 1 1 calc R U . . .
H12A H 0.2552 0.0122 0.1588 0.064 Uiso 1 1 calc R U . . .
O6 O 0.45696(14) -0.02090(14) 0.7781(5) 0.0698(11) Uani 1 1 d . . . . .
O7 O 0.49926(11) 0.09587(12) 1.1651(4) 0.0511(8) Uani 1 1 d . . . . .


_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
Cd1 O1 2.249(3) . ?
Cd1 O4 2.567(3) . ?
Cd1 Cl1 2.5841(13) . ?
Cd1 S2 2.5913(14) 12_556 ?
Cd1 S1 2.6009(14) . ?
Cd1 O2 2.639(3) 12_556 ?
Co1 O2 1.914(3) . ?
Co1 O4 1.916(3) . ?
Co1 N1 1.954(4) . ?
Co1 N2 1.956(4) . ?
Co1 S2 2.2386(14) . ?
Co1 S1 2.2472(13) . ?
S1 C1 1.866(4) . ?
S2 C6 1.874(4) . ?
S2 Cd1 2.5912(14) 11_556 ?
O2 C3 1.311(5) . ?
O2 Cd1 2.639(3) 11_556 ?
O3 C3 1.227(5) . ?
O4 C8 1.307(5) . ?
O5 C8 1.219(6) . ?
N1 C2 1.488(5) . ?
N1 C11 1.503(6) . ?
N1 H1 1.0000 . ?
N2 C12 1.492(6) . ?
N2 C7 1.500(6) . ?
N2 H2 1.0000 . ?
C1 C5 1.524(6) . ?
C1 C4 1.534(6) . ?
C1 C2 1.560(6) . ?
C2 C3 1.530(6) . ?
C2 H2A 1.0000 . ?
C4 H4 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C5 H5 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C6 C10 1.526(6) . ?
C6 C9 1.535(7) . ?
C6 C7 1.552(7) . ?
C7 C8 1.521(7) . ?
C7 H7 1.0000 . ?
C9 H9 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C10 H10 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C11 C12 1.521(7) . ?
C11 H11 0.9900 . ?
C11 H11A 0.9900 . ?
C12 H12 0.9900 . ?
C12 H12A 0.9900 . ?

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 Cd1 O4 78.70(12) . . ?
O1 Cd1 Cl1 108.06(10) . . ?
O4 Cd1 Cl1 77.47(8) . . ?
O1 Cd1 S2 100.68(9) . 12_556 ?
O4 Cd1 S2 167.88(8) . 12_556 ?
Cl1 Cd1 S2 91.37(4) . 12_556 ?
O1 Cd1 S1 121.77(9) . . ?
O4 Cd1 S1 69.82(7) . . ?
Cl1 Cd1 S1 110.98(4) . . ?
S2 Cd1 S1 119.44(3) 12_556 . ?
O1 Cd1 O2 77.15(11) . 12_556 ?
O4 Cd1 O2 121.30(10) . 12_556 ?
Cl1 Cd1 O2 161.20(7) . 12_556 ?
S2 Cd1 O2 69.83(7) 12_556 12_556 ?
S1 Cd1 O2 79.32(7) . 12_556 ?
O2 Co1 O4 175.98(14) . . ?
O2 Co1 N1 82.99(14) . . ?
O4 Co1 N1 95.31(15) . . ?
O2 Co1 N2 93.29(14) . . ?
O4 Co1 N2 83.01(15) . . ?
N1 Co1 N2 88.25(16) . . ?
O2 Co1 S2 91.93(10) . . ?
O4 Co1 S2 89.49(11) . . ?
N1 Co1 S2 173.39(11) . . ?
N2 Co1 S2 87.82(13) . . ?
O2 Co1 S1 93.32(9) . . ?
O4 Co1 S1 90.16(10) . . ?
N1 Co1 S1 85.43(11) . . ?
N2 Co1 S1 170.24(12) . . ?
S2 Co1 S1 99.12(5) . . ?
C1 S1 Co1 96.75(14) . . ?
C1 S1 Cd1 107.12(14) . . ?
Co1 S1 Cd1 93.14(4) . . ?
C6 S2 Co1 96.77(16) . . ?
C6 S2 Cd1 112.26(14) . 11_556 ?
Co1 S2 Cd1 95.50(4) . 11_556 ?
C3 O2 Co1 113.7(3) . . ?
C3 O2 Cd1 141.0(3) . 11_556 ?
Co1 O2 Cd1 102.65(12) . 11_556 ?
C8 O4 Co1 113.4(3) . . ?
C8 O4 Cd1 143.7(3) . . ?
Co1 O4 Cd1 102.89(12) . . ?
C2 N1 C11 114.6(3) . . ?
C2 N1 Co1 101.7(3) . . ?
C11 N1 Co1 107.1(3) . . ?
C2 N1 H1 111.0 . . ?
C11 N1 H1 111.0 . . ?
Co1 N1 H1 111.0 . . ?
C12 N2 C7 113.9(4) . . ?
C12 N2 Co1 106.1(3) . . ?
C7 N2 Co1 101.1(3) . . ?
C12 N2 H2 111.7 . . ?
C7 N2 H2 111.7 . . ?
Co1 N2 H2 111.7 . . ?
C5 C1 C4 108.9(3) . . ?
C5 C1 C2 111.4(4) . . ?
C4 C1 C2 110.1(3) . . ?
C5 C1 S1 110.9(3) . . ?
C4 C1 S1 108.8(3) . . ?
C2 C1 S1 106.8(3) . . ?
N1 C2 C3 104.8(3) . . ?
N1 C2 C1 109.8(3) . . ?
C3 C2 C1 110.1(4) . . ?
N1 C2 H2A 110.7 . . ?
C3 C2 H2A 110.7 . . ?
C1 C2 H2A 110.7 . . ?
O3 C3 O2 124.2(4) . . ?
O3 C3 C2 123.5(4) . . ?
O2 C3 C2 112.3(4) . . ?
C1 C4 H4 109.5 . . ?
C1 C4 H4A 109.5 . . ?
H4 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C5 H5 109.5 . . ?
C1 C5 H5A 109.5 . . ?
H5 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
H5 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C10 C6 C9 108.6(4) . . ?
C10 C6 C7 110.3(4) . . ?
C9 C6 C7 111.0(4) . . ?
C10 C6 S2 113.2(3) . . ?
C9 C6 S2 107.5(3) . . ?
C7 C6 S2 106.3(3) . . ?
N2 C7 C8 104.8(4) . . ?
N2 C7 C6 110.0(3) . . ?
C8 C7 C6 110.0(4) . . ?
N2 C7 H7 110.6 . . ?
C8 C7 H7 110.6 . . ?
C6 C7 H7 110.6 . . ?
O5 C8 O4 124.7(5) . . ?
O5 C8 C7 122.3(4) . . ?
O4 C8 C7 112.9(4) . . ?
C6 C9 H9 109.5 . . ?
C6 C9 H9A 109.5 . . ?
H9 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C10 H10 109.5 . . ?
C6 C10 H10A 109.5 . . ?
H10 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
H10 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N1 C11 C12 106.1(4) . . ?
N1 C11 H11 110.5 . . ?
C12 C11 H11 110.5 . . ?
N1 C11 H11A 110.5 . . ?
C12 C11 H11A 110.5 . . ?
H11 C11 H11A 108.7 . . ?
N2 C12 C11 107.1(4) . . ?
N2 C12 H12 110.3 . . ?
C11 C12 H12 110.3 . . ?
N2 C12 H12A 110.3 . . ?
C11 C12 H12A 110.3 . . ?
H12 C12 H12A 108.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 S1 C1 C5 -121.6(3) . . . . ?
Cd1 S1 C1 C5 -26.2(3) . . . . ?
Co1 S1 C1 C4 118.7(3) . . . . ?
Cd1 S1 C1 C4 -145.9(3) . . . . ?
Co1 S1 C1 C2 -0.1(3) . . . . ?
Cd1 S1 C1 C2 95.3(3) . . . . ?
C11 N1 C2 C3 64.8(5) . . . . ?
Co1 N1 C2 C3 -50.3(3) . . . . ?
C11 N1 C2 C1 -176.9(4) . . . . ?
Co1 N1 C2 C1 67.9(3) . . . . ?
C5 C1 C2 N1 79.9(4) . . . . ?
C4 C1 C2 N1 -159.2(4) . . . . ?
S1 C1 C2 N1 -41.3(4) . . . . ?
C5 C1 C2 C3 -165.3(4) . . . . ?
C4 C1 C2 C3 -44.4(5) . . . . ?
S1 C1 C2 C3 73.6(4) . . . . ?
Co1 O2 C3 O3 175.6(4) . . . . ?
Cd1 O2 C3 O3 -27.4(7) 11_556 . . . ?
Co1 O2 C3 C2 -4.4(4) . . . . ?
Cd1 O2 C3 C2 152.6(3) 11_556 . . . ?
N1 C2 C3 O3 -142.4(4) . . . . ?
C1 C2 C3 O3 99.6(5) . . . . ?
N1 C2 C3 O2 37.6(5) . . . . ?
C1 C2 C3 O2 -80.4(4) . . . . ?
Co1 S2 C6 C10 -114.0(4) . . . . ?
Cd1 S2 C6 C10 -15.2(4) 11_556 . . . ?
Co1 S2 C6 C9 126.1(3) . . . . ?
Cd1 S2 C6 C9 -135.1(3) 11_556 . . . ?
Co1 S2 C6 C7 7.2(3) . . . . ?
Cd1 S2 C6 C7 106.0(3) 11_556 . . . ?
C12 N2 C7 C8 63.1(5) . . . . ?
Co1 N2 C7 C8 -50.2(4) . . . . ?
C12 N2 C7 C6 -178.7(4) . . . . ?
Co1 N2 C7 C6 68.0(4) . . . . ?
C10 C6 C7 N2 75.6(4) . . . . ?
C9 C6 C7 N2 -164.0(4) . . . . ?
S2 C6 C7 N2 -47.5(4) . . . . ?
C10 C6 C7 C8 -169.5(4) . . . . ?
C9 C6 C7 C8 -49.1(5) . . . . ?
S2 C6 C7 C8 67.5(4) . . . . ?
Co1 O4 C8 O5 176.7(6) . . . . ?
Cd1 O4 C8 O5 -1.2(11) . . . . ?
Co1 O4 C8 C7 -3.5(6) . . . . ?
Cd1 O4 C8 C7 178.6(4) . . . . ?
N2 C7 C8 O5 -143.1(6) . . . . ?
C6 C7 C8 O5 98.7(7) . . . . ?
N2 C7 C8 O4 37.1(6) . . . . ?
C6 C7 C8 O4 -81.1(5) . . . . ?
C2 N1 C11 C12 -151.5(4) . . . . ?
Co1 N1 C11 C12 -39.6(4) . . . . ?
C7 N2 C12 C11 -153.3(4) . . . . ?
Co1 N2 C12 C11 -43.0(4) . . . . ?
N1 C11 C12 N2 55.1(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 Cl1 1.00 2.39 3.354(4) 160.7 .
N2 H2 O6 1.00 2.35 3.093(6) 130.1 6_554
C10 H10 O1 0.98 2.29 3.188(6) 151.3 11_556
C11 H11 O7 0.99 2.53 3.396(6) 146.5 8_543
C12 H12 O5 0.99 2.38 3.228(6) 143.2 8_544
C12 H12 O6 0.99 2.56 3.126(7) 116.5 6_554

_refine_diff_density_max         0.598
_refine_diff_density_min         -1.428
_refine_diff_density_rms         0.106

