# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2348655'
loop_
_audit_author_name
_audit_author_address
'Ray Butcher'
;Howard University
United States of America
;
_audit_update_record             
;
2024-08-26 deposited with the CCDC.	2024-09-03 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT341_1                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01602 Ang.  
RESPONSE: Due to the fact that the compound has crystallized in a non-centric
space group the Data/Parameter Ratio is only 6.19 which leads to a low
precision in C-C bonds.
;

# end Validation Reply Form

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H28 N2 Ni S2, 2(C H Cl3)'
_chemical_formula_sum            'C44 H30 Cl6 N2 Ni S2'
_chemical_formula_weight         922.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

_shelx_space_group_comment       ?

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

_cell_length_a                   22.540(5)
_cell_length_b                   7.2448(14)
_cell_length_c                   24.023(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.29(3)
_cell_angle_gamma                90
_cell_volume                     3906.3(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7064
_cell_measurement_theta_min      2.600
_cell_measurement_theta_max      28.262

_exptl_crystal_description       prism
_exptl_crystal_colour            'metallic reddish brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_F_000             1880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    1.051
_shelx_estimated_absorpt_T_min   0.772
_shelx_estimated_absorpt_T_max   0.802
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6572
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;
Sadabs (Sheldrick, 1996)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 7.9
_diffrn_reflns_number            22216
_diffrn_reflns_av_unetI/netI     0.0674
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.955
_diffrn_reflns_theta_max         25.244
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7071
_reflns_number_gt                5952
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.998
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX-II'
_computing_cell_refinement       'SAINT V8.38A ('
_computing_data_reduction        'SAINT V8.38A ('
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0775P)²+15.1177P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.01(3)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         7071
_refine_ls_number_parameters     572
_refine_ls_number_restraints     230
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0634
_refine_ls_wR_factor_ref         0.1642
_refine_ls_wR_factor_gt          0.1531
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.121
_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
Ni1 Ni 0.41581(6) -0.11675(14) 0.47865(6) 0.0271(3) Uani 1 1 d . . . . .
S1 S 0.42455(14) -0.1789(4) 0.39123(11) 0.0396(7) Uani 1 1 d . . . . .
S2 S 0.32863(13) -0.0016(4) 0.45205(13) 0.0427(7) Uani 1 1 d . . . . .
N1 N 0.4894(3) -0.2520(10) 0.4952(3) 0.0233(16) Uani 1 1 d . . . . .
N2 N 0.4050(3) -0.0189(9) 0.5514(3) 0.0253(17) Uani 1 1 d . . . . .
C1 C 0.5021(5) -0.2017(14) 0.3989(4) 0.033(2) Uani 1 1 d . . . . .
C2 C 0.5380(6) -0.1889(15) 0.3549(4) 0.043(3) Uani 1 1 d . . . . .
H2 H 0.520528 -0.169664 0.317873 0.051 Uiso 1 1 calc R U . . .
C3 C 0.5987(6) -0.2042(15) 0.3652(4) 0.045(3) Uani 1 1 d . . . . .
H3 H 0.622494 -0.200328 0.334561 0.054 Uiso 1 1 calc R U . . .
C4 C 0.6266(5) -0.2250(14) 0.4186(4) 0.039(3) Uani 1 1 d . . . . .
H4 H 0.668784 -0.227720 0.424870 0.047 Uiso 1 1 calc R U . . .
C5 C 0.5913(4) -0.2419(12) 0.4630(4) 0.027(2) Uani 1 1 d . . . . .
H5 H 0.609261 -0.259380 0.500002 0.032 Uiso 1 1 calc R U . . .
C6 C 0.5300(4) -0.2332(12) 0.4531(4) 0.026(2) Uani 1 1 d . . . . .
C7 C 0.5033(4) -0.3759(12) 0.5331(4) 0.0236(19) Uani 1 1 d . . . . .
H7 H 0.539622 -0.440582 0.530385 0.028 Uiso 1 1 calc R U . . .
C8 C 0.4687(4) -0.4267(11) 0.5797(4) 0.0217(18) Uani 1 1 d . . . . .
C9 C 0.4069(4) -0.4622(12) 0.5720(4) 0.029(2) Uani 1 1 d . . . . .
C10 C 0.3736(4) -0.4697(13) 0.5186(5) 0.036(2) Uani 1 1 d . . . . .
H10 H 0.392820 -0.446068 0.485707 0.044 Uiso 1 1 calc R U . . .
C11 C 0.3145(5) -0.5104(13) 0.5146(6) 0.046(3) Uani 1 1 d . . . . .
H11 H 0.292838 -0.515443 0.478763 0.056 Uiso 1 1 calc R U . . .
C12 C 0.2848(5) -0.5456(14) 0.5629(8) 0.058(4) Uani 1 1 d . . . . .
H12 H 0.243311 -0.571289 0.559191 0.070 Uiso 1 1 calc R U . . .
C13 C 0.3145(6) -0.5430(15) 0.6139(7) 0.053(4) Uani 1 1 d . . . . .
H13 H 0.293359 -0.565847 0.645631 0.063 Uiso 1 1 calc R U . . .
C14 C 0.3775(5) -0.5065(13) 0.6219(5) 0.037(2) Uani 1 1 d . . . . .
C15 C 0.4088(6) -0.5179(13) 0.6721(5) 0.043(3) Uani 1 1 d . . . . .
H15 H 0.387975 -0.540940 0.704042 0.052 Uiso 1 1 calc R U . . .
C16 C 0.4699(5) -0.4976(12) 0.6796(4) 0.035(2) Uani 1 1 d . . . . .
C17 C 0.5029(7) -0.5191(14) 0.7330(5) 0.048(3) Uani 1 1 d . . . . .
H17 H 0.482175 -0.544730 0.764752 0.058 Uiso 1 1 calc R U . . .
C18 C 0.5630(6) -0.5037(15) 0.7393(5) 0.045(3) Uani 1 1 d . . . . .
H18 H 0.584071 -0.524307 0.774818 0.054 Uiso 1 1 calc R U . . .
C19 C 0.5943(5) -0.4573(14) 0.6932(4) 0.039(3) Uani 1 1 d . . . . .
H19 H 0.636472 -0.446611 0.697684 0.047 Uiso 1 1 calc R U . . .
C20 C 0.5639(4) -0.4272(12) 0.6414(4) 0.028(2) Uani 1 1 d . . . . .
H20 H 0.585327 -0.390524 0.611029 0.033 Uiso 1 1 calc R U . . .
C21 C 0.5012(4) -0.4502(11) 0.6329(4) 0.027(2) Uani 1 1 d . . . . .
C22 C 0.3016(5) -0.0033(12) 0.5174(5) 0.042(3) Uani 1 1 d . . . . .
C23 C 0.2418(5) 0.0116(13) 0.5274(7) 0.050(4) Uani 1 1 d . . . . .
H23 H 0.212542 0.024233 0.496592 0.060 Uiso 1 1 calc R U . . .
C24 C 0.2244(5) 0.0086(15) 0.5801(7) 0.055(4) Uani 1 1 d . . . . .
H24 H 0.183461 0.024170 0.585448 0.066 Uiso 1 1 calc R U . . .
C25 C 0.2646(5) -0.0163(16) 0.6251(7) 0.053(3) Uani 1 1 d . . . . .
H25 H 0.251500 -0.023990 0.661490 0.064 Uiso 1 1 calc R U . . .
C26 C 0.3264(5) -0.0308(13) 0.6178(5) 0.036(2) Uani 1 1 d . . . . .
H26 H 0.355007 -0.048123 0.648917 0.044 Uiso 1 1 calc R U . . .
C27 C 0.3437(4) -0.0192(12) 0.5643(5) 0.032(2) Uani 1 1 d . . . . .
C28 C 0.4434(4) 0.0674(11) 0.5854(4) 0.026(2) Uani 1 1 d . . . . .
H28 H 0.428978 0.119058 0.617971 0.032 Uiso 1 1 calc R U . . .
C29 C 0.5061(4) 0.0930(11) 0.5788(4) 0.026(2) Uani 1 1 d . . . . .
C30 C 0.5474(4) 0.0620(12) 0.6264(4) 0.030(2) Uani 1 1 d . . . . .
C31 C 0.5298(5) 0.0046(13) 0.6788(5) 0.041(3) Uani 1 1 d . . . . .
H31 H 0.488799 -0.017016 0.682833 0.049 Uiso 1 1 calc R U . . .
C32 C 0.5712(6) -0.0204(16) 0.7240(5) 0.051(3) Uani 1 1 d . . . . .
H32 H 0.558518 -0.058224 0.758849 0.061 Uiso 1 1 calc R U . . .
C33 C 0.6331(6) 0.0101(17) 0.7190(6) 0.056(4) Uani 1 1 d . . . . .
H33 H 0.661116 -0.002911 0.750737 0.067 Uiso 1 1 calc R U . . .
C34 C 0.6515(6) 0.0570(16) 0.6696(6) 0.055(4) Uani 1 1 d . . . . .
H34 H 0.692867 0.071485 0.666136 0.066 Uiso 1 1 calc R U . . .
C35 C 0.6096(4) 0.0858(14) 0.6218(5) 0.040(3) Uani 1 1 d . . . . .
C36 C 0.6288(5) 0.1377(14) 0.5703(6) 0.044(3) Uani 1 1 d . . . . .
H36 H 0.670444 0.146989 0.567158 0.053 Uiso 1 1 calc R U . . .
C37 C 0.5904(4) 0.1757(13) 0.5243(5) 0.037(3) Uani 1 1 d . . . . .
C38 C 0.6089(6) 0.2348(15) 0.4716(6) 0.051(3) Uani 1 1 d . . . . .
H38 H 0.650304 0.240963 0.467399 0.061 Uiso 1 1 calc R U . . .
C39 C 0.5701(6) 0.2822(13) 0.4279(6) 0.046(3) Uani 1 1 d . . . . .
H39 H 0.584219 0.319176 0.393575 0.055 Uiso 1 1 calc R U . . .
C40 C 0.5093(5) 0.2763(14) 0.4335(5) 0.041(3) Uani 1 1 d . . . . .
H40 H 0.482362 0.314708 0.403010 0.049 Uiso 1 1 calc R U . . .
C41 C 0.4871(4) 0.2172(12) 0.4814(4) 0.030(2) Uani 1 1 d . . . . .
H41 H 0.445252 0.213689 0.483569 0.036 Uiso 1 1 calc R U . . .
C42 C 0.5265(4) 0.1608(11) 0.5283(4) 0.028(2) Uani 1 1 d . . . . .
C1S C 0.3572(4) 0.2073(16) 0.3053(5) 0.085(2) Uani 0.752(11) 1 d D U P A 1
H1S H 0.347318 0.117736 0.334745 0.102 Uiso 0.752(11) 1 calc R U P A 1
Cl1S Cl 0.3809(5) 0.4183(19) 0.3370(5) 0.0780(19) Uani 0.752(11) 1 d D U P A 1
Cl2S Cl 0.4143(3) 0.1152(14) 0.2679(4) 0.0850(17) Uani 0.752(11) 1 d D U P A 1
Cl3S Cl 0.2930(3) 0.2460(9) 0.2581(3) 0.102(2) Uani 0.752(11) 1 d D U P A 1
C1T C 0.3448(10) 0.299(3) 0.2827(12) 0.088(2) Uani 0.248(11) 1 d D U P A 2
H1T H 0.337983 0.390191 0.251440 0.106 Uiso 0.248(11) 1 calc R U P A 2
Cl1T Cl 0.2763(8) 0.195(3) 0.2948(10) 0.094(3) Uani 0.248(11) 1 d D U P A 2
Cl2T Cl 0.3954(10) 0.129(5) 0.2641(16) 0.086(3) Uani 0.248(11) 1 d D U P A 2
Cl3T Cl 0.3746(16) 0.415(6) 0.3436(18) 0.085(2) Uani 0.248(11) 1 d D U P A 2
C2S C 0.7538(5) 0.2891(11) 0.3363(4) 0.0614(17) Uani 0.704(5) 1 d D U P B 1
H2S H 0.790874 0.318721 0.360830 0.074 Uiso 0.704(5) 1 calc R U P B 1
Cl4S Cl 0.7035(2) 0.4748(9) 0.3384(3) 0.0888(17) Uani 0.704(5) 1 d D U P B 1
Cl5S Cl 0.7213(2) 0.0882(8) 0.36180(19) 0.0767(15) Uani 0.704(5) 1 d D U P B 1
Cl6S Cl 0.7725(2) 0.2524(8) 0.2677(2) 0.0458(12) Uani 0.704(5) 1 d D U P B 1
C2T C 0.7687(6) 0.1837(19) 0.3443(6) 0.0667(19) Uani 0.296(5) 1 d D U P B 2
H2T H 0.797831 0.253384 0.370343 0.080 Uiso 0.296(5) 1 calc R U P B 2
Cl4T Cl 0.6964(5) 0.2735(18) 0.3490(5) 0.076(2) Uani 0.296(5) 1 d D U P B 2
Cl5T Cl 0.7885(7) 0.207(2) 0.2753(6) 0.062(3) Uani 0.296(5) 1 d D U P B 2
Cl6T Cl 0.7700(6) -0.0518(16) 0.3635(5) 0.076(2) Uani 0.296(5) 1 d D U 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
Ni1 N2 1.923(8) . ?
Ni1 N1 1.935(7) . ?
Ni1 S1 2.175(3) . ?
Ni1 S2 2.176(3) . ?
S1 C1 1.749(11) . ?
S2 C22 1.736(14) . ?
N1 C7 1.296(11) . ?
N1 C6 1.432(12) . ?
N2 C28 1.295(12) . ?
N2 C27 1.442(12) . ?
C1 C2 1.392(16) . ?
C1 C6 1.410(13) . ?
C2 C3 1.373(17) . ?
C2 H2 0.9500 . ?
C3 C4 1.383(16) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(14) . ?
C4 H4 0.9500 . ?
C5 C6 1.381(13) . ?
C5 H5 0.9500 . ?
C7 C8 1.471(13) . ?
C7 H7 0.9500 . ?
C8 C9 1.413(13) . ?
C8 C21 1.422(12) . ?
C9 C10 1.426(14) . ?
C9 C14 1.459(15) . ?
C10 C11 1.359(15) . ?
C10 H10 0.9500 . ?
C11 C12 1.42(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.34(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.439(16) . ?
C13 H13 0.9500 . ?
C14 C15 1.344(16) . ?
C15 C16 1.379(16) . ?
C15 H15 0.9500 . ?
C16 C21 1.421(14) . ?
C16 C17 1.431(17) . ?
C17 C18 1.353(18) . ?
C17 H17 0.9500 . ?
C18 C19 1.407(17) . ?
C18 H18 0.9500 . ?
C19 C20 1.380(13) . ?
C19 H19 0.9500 . ?
C20 C21 1.420(14) . ?
C20 H20 0.9500 . ?
C22 C23 1.393(16) . ?
C22 C27 1.411(15) . ?
C23 C24 1.359(19) . ?
C23 H23 0.9500 . ?
C24 C25 1.36(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.425(15) . ?
C25 H25 0.9500 . ?
C26 C27 1.378(15) . ?
C26 H26 0.9500 . ?
C28 C29 1.451(13) . ?
C28 H28 0.9500 . ?
C29 C42 1.423(14) . ?
C29 C30 1.425(13) . ?
C30 C31 1.417(16) . ?
C30 C35 1.428(14) . ?
C31 C32 1.377(15) . ?
C31 H31 0.9500 . ?
C32 C33 1.43(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.34(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.432(16) . ?
C34 H34 0.9500 . ?
C35 C36 1.399(18) . ?
C36 C37 1.369(16) . ?
C36 H36 0.9500 . ?
C37 C38 1.433(17) . ?
C37 C42 1.456(13) . ?
C38 C39 1.347(18) . ?
C38 H38 0.9500 . ?
C39 C40 1.389(17) . ?
C39 H39 0.9500 . ?
C40 C41 1.366(16) . ?
C40 H40 0.9500 . ?
C41 C42 1.427(14) . ?
C41 H41 0.9500 . ?
C1S Cl2S 1.766(8) . ?
C1S Cl1S 1.769(8) . ?
C1S Cl3S 1.775(8) . ?
C1S H1S 1.0000 . ?
C1T Cl2T 1.765(8) . ?
C1T Cl3T 1.766(8) . ?
C1T Cl1T 1.770(8) . ?
C1T H1T 1.0000 . ?
Cl3T Cl6T 2.46(4) 3_455 ?
C2S Cl6S 1.760(7) . ?
C2S Cl4S 1.763(7) . ?
C2S Cl5S 1.764(7) . ?
C2S H2S 1.0000 . ?
C2T Cl5T 1.765(8) . ?
C2T Cl6T 1.767(8) . ?
C2T Cl4T 1.768(8) . ?
C2T H2T 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ni1 N1 100.3(3) . . ?
N2 Ni1 S1 170.0(2) . . ?
N1 Ni1 S1 86.6(2) . . ?
N2 Ni1 S2 86.5(2) . . ?
N1 Ni1 S2 171.1(2) . . ?
S1 Ni1 S2 87.45(12) . . ?
C1 S1 Ni1 95.5(4) . . ?
C22 S2 Ni1 96.6(4) . . ?
C7 N1 C6 115.6(8) . . ?
C7 N1 Ni1 130.0(7) . . ?
C6 N1 Ni1 113.5(6) . . ?
C28 N2 C27 117.5(8) . . ?
C28 N2 Ni1 128.2(7) . . ?
C27 N2 Ni1 113.5(6) . . ?
C2 C1 C6 118.1(10) . . ?
C2 C1 S1 124.0(8) . . ?
C6 C1 S1 117.9(8) . . ?
C3 C2 C1 119.8(10) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C2 C3 C4 122.4(11) . . ?
C2 C3 H3 118.8 . . ?
C4 C3 H3 118.8 . . ?
C3 C4 C5 118.5(11) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
C6 C5 C4 119.7(9) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C5 C6 C1 121.4(9) . . ?
C5 C6 N1 124.5(8) . . ?
C1 C6 N1 114.1(9) . . ?
N1 C7 C8 126.6(8) . . ?
N1 C7 H7 116.7 . . ?
C8 C7 H7 116.7 . . ?
C9 C8 C21 121.1(9) . . ?
C9 C8 C7 122.1(8) . . ?
C21 C8 C7 116.7(8) . . ?
C8 C9 C10 123.8(9) . . ?
C8 C9 C14 116.7(9) . . ?
C10 C9 C14 119.4(9) . . ?
C11 C10 C9 120.2(11) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 121.0(12) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C13 C12 C11 120.9(11) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 121.8(12) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
C15 C14 C13 122.6(11) . . ?
C15 C14 C9 120.7(10) . . ?
C13 C14 C9 116.6(11) . . ?
C14 C15 C16 123.1(10) . . ?
C14 C15 H15 118.5 . . ?
C16 C15 H15 118.5 . . ?
C15 C16 C21 119.0(10) . . ?
C15 C16 C17 122.4(10) . . ?
C21 C16 C17 118.6(11) . . ?
C18 C17 C16 121.6(11) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C17 C18 C19 120.0(10) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C20 C19 C18 120.2(11) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 121.1(10) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C20 C21 C16 118.3(9) . . ?
C20 C21 C8 122.6(9) . . ?
C16 C21 C8 119.1(9) . . ?
C23 C22 C27 117.3(12) . . ?
C23 C22 S2 125.5(10) . . ?
C27 C22 S2 117.1(9) . . ?
C24 C23 C22 121.8(12) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C25 C24 C23 121.0(11) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C24 C25 C26 120.0(13) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C27 C26 C25 118.4(11) . . ?
C27 C26 H26 120.8 . . ?
C25 C26 H26 120.8 . . ?
C26 C27 C22 121.4(10) . . ?
C26 C27 N2 124.0(9) . . ?
C22 C27 N2 114.6(10) . . ?
N2 C28 C29 126.4(9) . . ?
N2 C28 H28 116.8 . . ?
C29 C28 H28 116.8 . . ?
C42 C29 C30 120.1(9) . . ?
C42 C29 C28 122.2(8) . . ?
C30 C29 C28 117.6(9) . . ?
C31 C30 C29 122.9(9) . . ?
C31 C30 C35 117.6(10) . . ?
C29 C30 C35 119.5(10) . . ?
C32 C31 C30 120.9(12) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C31 C32 C33 120.7(13) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C34 C33 C32 120.0(11) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 120.9(12) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 H34 119.6 . . ?
C36 C35 C30 119.2(10) . . ?
C36 C35 C34 120.9(11) . . ?
C30 C35 C34 119.9(12) . . ?
C37 C36 C35 122.9(10) . . ?
C37 C36 H36 118.5 . . ?
C35 C36 H36 118.5 . . ?
C36 C37 C38 124.0(10) . . ?
C36 C37 C42 119.3(11) . . ?
C38 C37 C42 116.8(10) . . ?
C39 C38 C37 122.9(11) . . ?
C39 C38 H38 118.5 . . ?
C37 C38 H38 118.5 . . ?
C38 C39 C40 119.4(11) . . ?
C38 C39 H39 120.3 . . ?
C40 C39 H39 120.3 . . ?
C41 C40 C39 122.2(11) . . ?
C41 C40 H40 118.9 . . ?
C39 C40 H40 118.9 . . ?
C40 C41 C42 120.3(10) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
C29 C42 C41 123.0(9) . . ?
C29 C42 C37 118.7(9) . . ?
C41 C42 C37 118.3(9) . . ?
Cl2S C1S Cl1S 109.9(6) . . ?
Cl2S C1S Cl3S 108.9(6) . . ?
Cl1S C1S Cl3S 109.6(6) . . ?
Cl2S C1S H1S 109.5 . . ?
Cl1S C1S H1S 109.5 . . ?
Cl3S C1S H1S 109.5 . . ?
Cl2T C1T Cl3T 109.7(7) . . ?
Cl2T C1T Cl1T 109.7(7) . . ?
Cl3T C1T Cl1T 109.8(7) . . ?
Cl2T C1T H1T 109.2 . . ?
Cl3T C1T H1T 109.2 . . ?
Cl1T C1T H1T 109.2 . . ?
C1T Cl3T Cl6T 84.8(9) . 3_455 ?
Cl6S C2S Cl4S 110.6(5) . . ?
Cl6S C2S Cl5S 110.1(5) . . ?
Cl4S C2S Cl5S 109.4(5) . . ?
Cl6S C2S H2S 108.9 . . ?
Cl4S C2S H2S 108.9 . . ?
Cl5S C2S H2S 108.9 . . ?
Cl5T C2T Cl6T 109.8(6) . . ?
Cl5T C2T Cl4T 109.7(6) . . ?
Cl6T C2T Cl4T 109.4(6) . . ?
Cl5T C2T H2T 109.3 . . ?
Cl6T C2T H2T 109.3 . . ?
Cl4T C2T H2T 109.3 . . ?

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
Ni1 S1 C1 C2 -160.2(8) . . . . ?
Ni1 S1 C1 C6 19.2(8) . . . . ?
C6 C1 C2 C3 -1.0(15) . . . . ?
S1 C1 C2 C3 178.4(9) . . . . ?
C1 C2 C3 C4 -2.6(16) . . . . ?
C2 C3 C4 C5 3.9(16) . . . . ?
C3 C4 C5 C6 -1.5(14) . . . . ?
C4 C5 C6 C1 -2.0(13) . . . . ?
C4 C5 C6 N1 178.9(8) . . . . ?
C2 C1 C6 C5 3.3(14) . . . . ?
S1 C1 C6 C5 -176.2(7) . . . . ?
C2 C1 C6 N1 -177.5(8) . . . . ?
S1 C1 C6 N1 3.1(11) . . . . ?
C7 N1 C6 C5 -39.6(11) . . . . ?
Ni1 N1 C6 C5 150.4(7) . . . . ?
C7 N1 C6 C1 141.2(8) . . . . ?
Ni1 N1 C6 C1 -28.8(9) . . . . ?
C6 N1 C7 C8 -178.1(8) . . . . ?
Ni1 N1 C7 C8 -10.1(13) . . . . ?
N1 C7 C8 C9 47.9(13) . . . . ?
N1 C7 C8 C21 -136.1(9) . . . . ?
C21 C8 C9 C10 -169.8(8) . . . . ?
C7 C8 C9 C10 6.1(13) . . . . ?
C21 C8 C9 C14 5.7(12) . . . . ?
C7 C8 C9 C14 -178.4(8) . . . . ?
C8 C9 C10 C11 177.9(9) . . . . ?
C14 C9 C10 C11 2.6(13) . . . . ?
C9 C10 C11 C12 0.2(14) . . . . ?
C10 C11 C12 C13 -1.3(16) . . . . ?
C11 C12 C13 C14 -0.6(17) . . . . ?
C12 C13 C14 C15 -174.5(10) . . . . ?
C12 C13 C14 C9 3.3(15) . . . . ?
C8 C9 C14 C15 -2.0(13) . . . . ?
C10 C9 C14 C15 173.6(9) . . . . ?
C8 C9 C14 C13 -179.9(8) . . . . ?
C10 C9 C14 C13 -4.3(13) . . . . ?
C13 C14 C15 C16 174.7(9) . . . . ?
C9 C14 C15 C16 -3.1(15) . . . . ?
C14 C15 C16 C21 4.4(14) . . . . ?
C14 C15 C16 C17 -176.8(9) . . . . ?
C15 C16 C17 C18 178.1(10) . . . . ?
C21 C16 C17 C18 -3.1(14) . . . . ?
C16 C17 C18 C19 2.9(16) . . . . ?
C17 C18 C19 C20 0.0(15) . . . . ?
C18 C19 C20 C21 -2.8(14) . . . . ?
C19 C20 C21 C16 2.6(13) . . . . ?
C19 C20 C21 C8 -177.7(8) . . . . ?
C15 C16 C21 C20 179.1(8) . . . . ?
C17 C16 C21 C20 0.3(12) . . . . ?
C15 C16 C21 C8 -0.6(12) . . . . ?
C17 C16 C21 C8 -179.4(8) . . . . ?
C9 C8 C21 C20 175.9(8) . . . . ?
C7 C8 C21 C20 -0.2(12) . . . . ?
C9 C8 C21 C16 -4.5(12) . . . . ?
C7 C8 C21 C16 179.4(7) . . . . ?
Ni1 S2 C22 C23 -163.0(8) . . . . ?
Ni1 S2 C22 C27 17.7(7) . . . . ?
C27 C22 C23 C24 -0.9(14) . . . . ?
S2 C22 C23 C24 179.8(8) . . . . ?
C22 C23 C24 C25 -2.6(16) . . . . ?
C23 C24 C25 C26 3.0(17) . . . . ?
C24 C25 C26 C27 -0.1(15) . . . . ?
C25 C26 C27 C22 -3.4(14) . . . . ?
C25 C26 C27 N2 175.5(9) . . . . ?
C23 C22 C27 C26 3.8(13) . . . . ?
S2 C22 C27 C26 -176.8(7) . . . . ?
C23 C22 C27 N2 -175.2(8) . . . . ?
S2 C22 C27 N2 4.2(11) . . . . ?
C28 N2 C27 C26 -37.1(12) . . . . ?
Ni1 N2 C27 C26 152.1(7) . . . . ?
C28 N2 C27 C22 141.9(9) . . . . ?
Ni1 N2 C27 C22 -29.0(9) . . . . ?
C27 N2 C28 C29 -176.5(8) . . . . ?
Ni1 N2 C28 C29 -7.2(13) . . . . ?
N2 C28 C29 C42 49.9(13) . . . . ?
N2 C28 C29 C30 -135.1(9) . . . . ?
C42 C29 C30 C31 176.4(8) . . . . ?
C28 C29 C30 C31 1.3(13) . . . . ?
C42 C29 C30 C35 -4.8(12) . . . . ?
C28 C29 C30 C35 -179.9(8) . . . . ?
C29 C30 C31 C32 -178.8(9) . . . . ?
C35 C30 C31 C32 2.4(13) . . . . ?
C30 C31 C32 C33 -0.4(15) . . . . ?
C31 C32 C33 C34 -2.4(17) . . . . ?
C32 C33 C34 C35 2.9(17) . . . . ?
C31 C30 C35 C36 178.3(8) . . . . ?
C29 C30 C35 C36 -0.5(13) . . . . ?
C31 C30 C35 C34 -1.8(13) . . . . ?
C29 C30 C35 C34 179.3(8) . . . . ?
C33 C34 C35 C36 179.0(10) . . . . ?
C33 C34 C35 C30 -0.8(15) . . . . ?
C30 C35 C36 C37 3.2(15) . . . . ?
C34 C35 C36 C37 -176.6(9) . . . . ?
C35 C36 C37 C38 177.9(9) . . . . ?
C35 C36 C37 C42 -0.5(14) . . . . ?
C36 C37 C38 C39 -175.9(10) . . . . ?
C42 C37 C38 C39 2.5(14) . . . . ?
C37 C38 C39 C40 0.8(16) . . . . ?
C38 C39 C40 C41 -2.5(15) . . . . ?
C39 C40 C41 C42 0.8(14) . . . . ?
C30 C29 C42 C41 -171.7(8) . . . . ?
C28 C29 C42 C41 3.2(13) . . . . ?
C30 C29 C42 C37 7.5(12) . . . . ?
C28 C29 C42 C37 -177.7(8) . . . . ?
C40 C41 C42 C29 -178.2(9) . . . . ?
C40 C41 C42 C37 2.6(12) . . . . ?
C36 C37 C42 C29 -4.9(12) . . . . ?
C38 C37 C42 C29 176.6(8) . . . . ?
C36 C37 C42 C41 174.4(8) . . . . ?
C38 C37 C42 C41 -4.1(12) . . . . ?
Cl2T C1T Cl3T Cl6T -148.7(16) . . . 3_455 ?
Cl1T C1T Cl3T Cl6T -28.1(16) . . . 3_455 ?
Cl5T C2T Cl6T Cl3T 56.9(12) . . . 3_545 ?
Cl4T C2T Cl6T Cl3T 177.3(11) . . . 3_545 ?

_refine_diff_density_max         0.987
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.095



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

data_3
_database_code_depnum_ccdc_archive 'CCDC 2348657'
loop_
_audit_author_name
_audit_author_address
'Ray Butcher'
;Howard University
United States of America
;
_audit_update_record             
;
2024-08-26 deposited with the CCDC.	2024-09-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H28 N2 S2 Zn, 2(C H Cl3)'
_chemical_formula_sum            'C44 H30 Cl6 N2 S2 Zn'
_chemical_formula_weight         928.89

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Zn Zn 0.2839 1.4301 '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                   11.5194(8)
_cell_length_b                   14.7126(9)
_cell_length_c                   24.0486(15)
_cell_angle_alpha                90
_cell_angle_beta                 96.677(2)
_cell_angle_gamma                90
_cell_volume                     4048.1(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9855
_cell_measurement_theta_min      2.483
_cell_measurement_theta_max      28.179

_exptl_crystal_description       block
_exptl_crystal_colour            'metallic light red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_F_000             1888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    1.142
_shelx_estimated_absorpt_T_min   0.763
_shelx_estimated_absorpt_T_max   0.787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6735
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker,2016/2) was used for ab'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10041
_diffrn_reflns_av_unetI/netI     0.0515
_diffrn_reflns_av_R_equivalents  0.0753
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.196
_diffrn_reflns_theta_max         28.303
_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             10041
_reflns_number_gt                8108
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX-II CCD (Bruker, 2016)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.38A (Bruler, 2016)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0129P)²+9.9869P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10041
_refine_ls_number_parameters     497
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0442
_refine_ls_wR_factor_ref         0.0995
_refine_ls_wR_factor_gt          0.0877
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.76565(3) 0.74777(2) 0.50355(2) 0.01354(8) Uani 1 1 d . . . . .
S1 S 0.82337(6) 0.80308(5) 0.42282(3) 0.01579(15) Uani 1 1 d . . . . .
N1 N 0.6555(2) 0.65897(16) 0.45477(10) 0.0136(5) Uani 1 1 d . . . . .
N2 N 0.7016(2) 0.84315(16) 0.55683(10) 0.0138(5) Uani 1 1 d . . . . .
C1 C 0.6363(3) 0.68569(19) 0.39715(12) 0.0144(6) Uani 1 1 d . . . . .
S2 S 0.87659(6) 0.69135(5) 0.58031(3) 0.01680(15) Uani 1 1 d . . . . .
C2 C 0.7093(2) 0.7521(2) 0.37835(12) 0.0145(5) Uani 1 1 d . . . . .
C3 C 0.6912(3) 0.7751(2) 0.32115(13) 0.0200(6) Uani 1 1 d . . . . .
H3 H 0.739432 0.819928 0.307029 0.024 Uiso 1 1 calc R U . . .
C4 C 0.6050(3) 0.7340(2) 0.28529(13) 0.0222(7) Uani 1 1 d . . . . .
H4 H 0.595591 0.749918 0.246742 0.027 Uiso 1 1 calc R U . . .
C5 C 0.5317(3) 0.6695(2) 0.30499(13) 0.0216(7) Uani 1 1 d . . . . .
H5 H 0.471985 0.641640 0.280123 0.026 Uiso 1 1 calc R U . . .
C6 C 0.5463(3) 0.6462(2) 0.36114(13) 0.0170(6) Uani 1 1 d . . . . .
H6 H 0.495272 0.603336 0.375175 0.020 Uiso 1 1 calc R U . . .
C7 C 0.6398(2) 0.57509(19) 0.46750(12) 0.0149(6) Uani 1 1 d . . . . .
H7 H 0.618364 0.532650 0.438336 0.018 Uiso 1 1 calc R U . . .
C8 C 0.6541(3) 0.54327(19) 0.52572(12) 0.0150(6) Uani 1 1 d . . . . .
C9 C 0.5945(3) 0.58578(19) 0.56655(12) 0.0153(6) Uani 1 1 d . . . . .
C10 C 0.5040(3) 0.6516(2) 0.55357(14) 0.0184(6) Uani 1 1 d . . . . .
H10 H 0.483582 0.669449 0.515733 0.022 Uiso 1 1 calc R U . . .
C11 C 0.4467(3) 0.6892(2) 0.59418(14) 0.0220(7) Uani 1 1 d . . . . .
H11 H 0.385733 0.731701 0.584307 0.026 Uiso 1 1 calc R U . . .
C12 C 0.4770(3) 0.6654(2) 0.65123(14) 0.0245(7) Uani 1 1 d . . . . .
H12 H 0.438293 0.693688 0.679447 0.029 Uiso 1 1 calc R U . . .
C13 C 0.5612(3) 0.6024(2) 0.66552(14) 0.0219(7) Uani 1 1 d . . . . .
H13 H 0.580634 0.586888 0.703827 0.026 Uiso 1 1 calc R U . . .
C14 C 0.6210(3) 0.5590(2) 0.62433(13) 0.0166(6) Uani 1 1 d . . . . .
C15 C 0.7035(3) 0.4904(2) 0.63806(13) 0.0180(6) Uani 1 1 d . . . . .
H15 H 0.723491 0.474770 0.676300 0.022 Uiso 1 1 calc R U . . .
C16 C 0.7573(3) 0.4445(2) 0.59741(13) 0.0173(6) Uani 1 1 d . . . . .
C17 C 0.8384(3) 0.3725(2) 0.61135(14) 0.0220(7) Uani 1 1 d . . . . .
H17 H 0.853990 0.353556 0.649248 0.026 Uiso 1 1 calc R U . . .
C18 C 0.8936(3) 0.3305(2) 0.57164(15) 0.0253(7) Uani 1 1 d . . . . .
H18 H 0.947495 0.282871 0.581918 0.030 Uiso 1 1 calc R U . . .
C19 C 0.8712(3) 0.3576(2) 0.51494(15) 0.0249(7) Uani 1 1 d . . . . .
H19 H 0.910385 0.327906 0.487385 0.030 Uiso 1 1 calc R U . . .
C20 C 0.7940(3) 0.4258(2) 0.49942(14) 0.0204(6) Uani 1 1 d . . . . .
H20 H 0.780609 0.443422 0.461199 0.025 Uiso 1 1 calc R U . . .
C21 C 0.7331(3) 0.4712(2) 0.53978(12) 0.0154(6) Uani 1 1 d . . . . .
C22 C 0.7216(3) 0.8184(2) 0.61465(12) 0.0156(6) Uani 1 1 d . . . . .
C23 C 0.6609(3) 0.8605(2) 0.65431(13) 0.0187(6) Uani 1 1 d . . . . .
H23 H 0.604530 0.905940 0.642938 0.022 Uiso 1 1 calc R U . . .
C24 C 0.6821(3) 0.8364(2) 0.71029(13) 0.0229(7) Uani 1 1 d . . . . .
H24 H 0.641040 0.865371 0.737426 0.027 Uiso 1 1 calc R U . . .
C25 C 0.7642(3) 0.7693(2) 0.72617(13) 0.0231(7) Uani 1 1 d . . . . .
H25 H 0.780185 0.752981 0.764517 0.028 Uiso 1 1 calc R U . . .
C26 C 0.8228(3) 0.7261(2) 0.68682(13) 0.0199(6) Uani 1 1 d . . . . .
H26 H 0.878271 0.680181 0.698591 0.024 Uiso 1 1 calc R U . . .
C27 C 0.8023(2) 0.7484(2) 0.62995(12) 0.0159(6) Uani 1 1 d . . . . .
C28 C 0.6816(2) 0.9264(2) 0.54326(12) 0.0154(6) Uani 1 1 d . . . . .
H28 H 0.684951 0.971201 0.571873 0.019 Uiso 1 1 calc R U . . .
C29 C 0.6535(3) 0.95442(19) 0.48452(12) 0.0147(6) Uani 1 1 d . . . . .
C30 C 0.5571(3) 0.9161(2) 0.45131(12) 0.0155(6) Uani 1 1 d . . . . .
C31 C 0.4767(3) 0.8548(2) 0.47273(13) 0.0167(6) Uani 1 1 d . . . . .
H31 H 0.488285 0.838283 0.511156 0.020 Uiso 1 1 calc R U . . .
C32 C 0.3837(3) 0.8196(2) 0.43916(13) 0.0195(6) Uani 1 1 d . . . . .
H32 H 0.331417 0.779221 0.454439 0.023 Uiso 1 1 calc R U . . .
C33 C 0.3649(3) 0.8431(2) 0.38172(14) 0.0221(7) Uani 1 1 d . . . . .
H33 H 0.300493 0.817752 0.358601 0.027 Uiso 1 1 calc R U . . .
C34 C 0.4385(3) 0.9016(2) 0.35936(13) 0.0196(6) Uani 1 1 d . . . . .
H34 H 0.424820 0.916313 0.320691 0.024 Uiso 1 1 calc R U . . .
C35 C 0.5357(3) 0.9412(2) 0.39303(13) 0.0169(6) Uani 1 1 d . . . . .
C36 C 0.6087(3) 1.0044(2) 0.37186(13) 0.0190(6) Uani 1 1 d . . . . .
H36 H 0.594432 1.020599 0.333431 0.023 Uiso 1 1 calc R U . . .
C37 C 0.7022(3) 1.0451(2) 0.40486(13) 0.0170(6) Uani 1 1 d . . . . .
C38 C 0.7261(3) 1.01948(19) 0.46266(12) 0.0156(6) Uani 1 1 d . . . . .
C39 C 0.8266(3) 1.0573(2) 0.49469(14) 0.0217(7) Uani 1 1 d . . . . .
H39 H 0.845267 1.039968 0.532737 0.026 Uiso 1 1 calc R U . . .
C40 C 0.8960(3) 1.1178(2) 0.47141(15) 0.0255(7) Uani 1 1 d . . . . .
H40 H 0.962407 1.142381 0.493470 0.031 Uiso 1 1 calc R U . . .
C41 C 0.8708(3) 1.1448(2) 0.41471(15) 0.0266(7) Uani 1 1 d . . . . .
H41 H 0.919793 1.187423 0.399127 0.032 Uiso 1 1 calc R U . . .
C42 C 0.7762(3) 1.1095(2) 0.38253(14) 0.0222(7) Uani 1 1 d . . . . .
H42 H 0.759571 1.128321 0.344645 0.027 Uiso 1 1 calc R U . . .
Cl1 Cl 1.01893(8) 0.51998(6) 0.71735(4) 0.0325(2) Uani 1 1 d . . . . .
Cl2 Cl 1.16777(8) 0.62726(6) 0.65381(4) 0.03007(19) Uani 1 1 d . . . . .
Cl3 Cl 1.15657(9) 0.43307(6) 0.64021(4) 0.0375(2) Uani 1 1 d . . . . .
C43 C 0.9700(3) 0.9400(2) 0.32662(14) 0.0254(7) Uani 1 1 d . . . . .
H43 H 0.929904 0.935470 0.361223 0.031 Uiso 1 1 calc R U . . .
C44 C 1.0771(3) 0.5307(2) 0.65270(13) 0.0206(6) Uani 1 1 d . . . . .
H44 H 1.011319 0.537764 0.622014 0.025 Uiso 1 1 calc R U . . .
Cl4 Cl 1.08573(9) 1.01872(8) 0.33834(4) 0.0429(3) Uani 1 1 d . . . . .
Cl5 Cl 1.02457(8) 0.83195(6) 0.31123(4) 0.0349(2) Uani 1 1 d . . . . .
Cl6 Cl 0.86838(7) 0.97700(6) 0.27076(3) 0.02587(17) 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
Zn1 N1 2.085(2) . ?
Zn1 N2 2.092(2) . ?
Zn1 S1 2.2744(8) . ?
Zn1 S2 2.2763(8) . ?
S1 C2 1.762(3) . ?
N1 C7 1.289(4) . ?
N1 C1 1.433(4) . ?
N2 C28 1.282(4) . ?
N2 C22 1.430(4) . ?
C1 C6 1.398(4) . ?
C1 C2 1.398(4) . ?
S2 C27 1.760(3) . ?
C2 C3 1.408(4) . ?
C3 C4 1.377(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.467(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.409(4) . ?
C8 C21 1.413(4) . ?
C9 C10 1.430(4) . ?
C9 C14 1.442(4) . ?
C10 C11 1.358(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.419(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.357(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.422(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.399(4) . ?
C15 C16 1.392(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.426(4) . ?
C16 C21 1.436(4) . ?
C17 C18 1.357(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.415(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.364(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.428(4) . ?
C20 H20 0.9500 . ?
C22 C23 1.392(4) . ?
C22 C27 1.408(4) . ?
C23 C24 1.386(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.390(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.380(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.399(4) . ?
C26 H26 0.9500 . ?
C28 C29 1.471(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.409(4) . ?
C29 C38 1.412(4) . ?
C30 C31 1.430(4) . ?
C30 C35 1.443(4) . ?
C31 C32 1.367(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.416(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.362(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.428(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.389(4) . ?
C36 C37 1.396(4) . ?
C36 H36 0.9500 . ?
C37 C42 1.422(4) . ?
C37 C38 1.436(4) . ?
C38 C39 1.427(4) . ?
C39 C40 1.360(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.417(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.363(5) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
Cl1 C44 1.770(3) . ?
Cl2 C44 1.761(3) . ?
Cl3 C44 1.748(3) . ?
C43 Cl6 1.762(3) . ?
C43 Cl4 1.763(3) . ?
C43 Cl5 1.765(4) . ?
C43 H43 1.0000 . ?
C44 H44 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Zn1 N2 122.02(9) . . ?
N1 Zn1 S1 87.88(7) . . ?
N2 Zn1 S1 116.22(7) . . ?
N1 Zn1 S2 118.38(7) . . ?
N2 Zn1 S2 87.29(7) . . ?
S1 Zn1 S2 129.08(3) . . ?
C2 S1 Zn1 95.42(10) . . ?
C7 N1 C1 118.8(3) . . ?
C7 N1 Zn1 124.0(2) . . ?
C1 N1 Zn1 112.82(18) . . ?
C28 N2 C22 119.7(3) . . ?
C28 N2 Zn1 123.4(2) . . ?
C22 N2 Zn1 113.33(18) . . ?
C6 C1 C2 121.4(3) . . ?
C6 C1 N1 120.4(3) . . ?
C2 C1 N1 118.2(3) . . ?
C27 S2 Zn1 96.03(10) . . ?
C1 C2 C3 117.2(3) . . ?
C1 C2 S1 122.4(2) . . ?
C3 C2 S1 120.4(2) . . ?
C4 C3 C2 121.3(3) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 120.6(3) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C6 C5 C4 119.5(3) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C5 C6 C1 119.9(3) . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
N1 C7 C8 121.9(3) . . ?
N1 C7 H7 119.0 . . ?
C8 C7 H7 119.0 . . ?
C9 C8 C21 121.3(3) . . ?
C9 C8 C7 120.9(3) . . ?
C21 C8 C7 117.8(3) . . ?
C8 C9 C10 123.4(3) . . ?
C8 C9 C14 119.0(3) . . ?
C10 C9 C14 117.5(3) . . ?
C11 C10 C9 121.4(3) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C10 C11 C12 120.6(3) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C13 C12 C11 120.1(3) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 121.3(3) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C15 C14 C13 122.0(3) . . ?
C15 C14 C9 119.1(3) . . ?
C13 C14 C9 118.9(3) . . ?
C16 C15 C14 122.0(3) . . ?
C16 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
C15 C16 C17 121.9(3) . . ?
C15 C16 C21 119.5(3) . . ?
C17 C16 C21 118.6(3) . . ?
C18 C17 C16 121.4(3) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C17 C18 C19 120.2(3) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C20 C19 C18 120.7(3) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C21 121.0(3) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C8 C21 C20 122.8(3) . . ?
C8 C21 C16 118.9(3) . . ?
C20 C21 C16 118.2(3) . . ?
C23 C22 C27 121.1(3) . . ?
C23 C22 N2 121.0(3) . . ?
C27 C22 N2 117.9(3) . . ?
C24 C23 C22 120.4(3) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 119.1(3) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 H24 120.5 . . ?
C26 C25 C24 120.7(3) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C25 C26 C27 121.5(3) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
C26 C27 C22 117.3(3) . . ?
C26 C27 S2 120.8(2) . . ?
C22 C27 S2 122.0(2) . . ?
N2 C28 C29 121.7(3) . . ?
N2 C28 H28 119.2 . . ?
C29 C28 H28 119.2 . . ?
C30 C29 C38 121.5(3) . . ?
C30 C29 C28 120.2(3) . . ?
C38 C29 C28 118.3(3) . . ?
C29 C30 C31 123.3(3) . . ?
C29 C30 C35 118.8(3) . . ?
C31 C30 C35 117.9(3) . . ?
C32 C31 C30 121.5(3) . . ?
C32 C31 H31 119.3 . . ?
C30 C31 H31 119.3 . . ?
C31 C32 C33 120.3(3) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C34 C33 C32 120.5(3) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C35 121.1(3) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 H34 119.4 . . ?
C36 C35 C34 122.3(3) . . ?
C36 C35 C30 119.0(3) . . ?
C34 C35 C30 118.7(3) . . ?
C35 C36 C37 122.6(3) . . ?
C35 C36 H36 118.7 . . ?
C37 C36 H36 118.7 . . ?
C36 C37 C42 121.9(3) . . ?
C36 C37 C38 119.1(3) . . ?
C42 C37 C38 119.0(3) . . ?
C29 C38 C39 122.8(3) . . ?
C29 C38 C37 118.9(3) . . ?
C39 C38 C37 118.2(3) . . ?
C40 C39 C38 120.8(3) . . ?
C40 C39 H39 119.6 . . ?
C38 C39 H39 119.6 . . ?
C39 C40 C41 121.0(3) . . ?
C39 C40 H40 119.5 . . ?
C41 C40 H40 119.5 . . ?
C42 C41 C40 120.1(3) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C42 C37 120.9(3) . . ?
C41 C42 H42 119.5 . . ?
C37 C42 H42 119.5 . . ?
Cl6 C43 Cl4 109.99(18) . . ?
Cl6 C43 Cl5 109.85(19) . . ?
Cl4 C43 Cl5 110.13(19) . . ?
Cl6 C43 H43 108.9 . . ?
Cl4 C43 H43 108.9 . . ?
Cl5 C43 H43 108.9 . . ?
Cl3 C44 Cl2 110.13(17) . . ?
Cl3 C44 Cl1 109.67(17) . . ?
Cl2 C44 Cl1 110.08(18) . . ?
Cl3 C44 H44 109.0 . . ?
Cl2 C44 H44 109.0 . . ?
Cl1 C44 H44 109.0 . . ?

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
C7 N1 C1 C6 36.3(4) . . . . ?
Zn1 N1 C1 C6 -166.1(2) . . . . ?
C7 N1 C1 C2 -143.9(3) . . . . ?
Zn1 N1 C1 C2 13.6(3) . . . . ?
C6 C1 C2 C3 -2.2(4) . . . . ?
N1 C1 C2 C3 178.0(3) . . . . ?
C6 C1 C2 S1 180.0(2) . . . . ?
N1 C1 C2 S1 0.2(4) . . . . ?
Zn1 S1 C2 C1 -11.8(2) . . . . ?
Zn1 S1 C2 C3 170.5(2) . . . . ?
C1 C2 C3 C4 0.1(4) . . . . ?
S1 C2 C3 C4 177.9(2) . . . . ?
C2 C3 C4 C5 1.2(5) . . . . ?
C3 C4 C5 C6 -0.4(5) . . . . ?
C4 C5 C6 C1 -1.7(5) . . . . ?
C2 C1 C6 C5 3.1(4) . . . . ?
N1 C1 C6 C5 -177.1(3) . . . . ?
C1 N1 C7 C8 -178.0(3) . . . . ?
Zn1 N1 C7 C8 27.1(4) . . . . ?
N1 C7 C8 C9 53.1(4) . . . . ?
N1 C7 C8 C21 -124.4(3) . . . . ?
C21 C8 C9 C10 -172.6(3) . . . . ?
C7 C8 C9 C10 10.0(4) . . . . ?
C21 C8 C9 C14 4.3(4) . . . . ?
C7 C8 C9 C14 -173.1(3) . . . . ?
C8 C9 C10 C11 178.3(3) . . . . ?
C14 C9 C10 C11 1.4(4) . . . . ?
C9 C10 C11 C12 1.4(5) . . . . ?
C10 C11 C12 C13 -2.3(5) . . . . ?
C11 C12 C13 C14 0.2(5) . . . . ?
C12 C13 C14 C15 -176.5(3) . . . . ?
C12 C13 C14 C9 2.6(5) . . . . ?
C8 C9 C14 C15 -1.2(4) . . . . ?
C10 C9 C14 C15 175.8(3) . . . . ?
C8 C9 C14 C13 179.6(3) . . . . ?
C10 C9 C14 C13 -3.4(4) . . . . ?
C13 C14 C15 C16 176.4(3) . . . . ?
C9 C14 C15 C16 -2.8(4) . . . . ?
C14 C15 C16 C17 -177.8(3) . . . . ?
C14 C15 C16 C21 3.7(4) . . . . ?
C15 C16 C17 C18 -177.4(3) . . . . ?
C21 C16 C17 C18 1.1(5) . . . . ?
C16 C17 C18 C19 -0.2(5) . . . . ?
C17 C18 C19 C20 -0.1(5) . . . . ?
C18 C19 C20 C21 -0.5(5) . . . . ?
C9 C8 C21 C20 179.2(3) . . . . ?
C7 C8 C21 C20 -3.3(4) . . . . ?
C9 C8 C21 C16 -3.4(4) . . . . ?
C7 C8 C21 C16 174.1(3) . . . . ?
C19 C20 C21 C8 178.8(3) . . . . ?
C19 C20 C21 C16 1.4(4) . . . . ?
C15 C16 C21 C8 -0.6(4) . . . . ?
C17 C16 C21 C8 -179.2(3) . . . . ?
C15 C16 C21 C20 176.9(3) . . . . ?
C17 C16 C21 C20 -1.6(4) . . . . ?
C28 N2 C22 C23 36.9(4) . . . . ?
Zn1 N2 C22 C23 -163.7(2) . . . . ?
C28 N2 C22 C27 -144.9(3) . . . . ?
Zn1 N2 C22 C27 14.6(3) . . . . ?
C27 C22 C23 C24 2.4(5) . . . . ?
N2 C22 C23 C24 -179.3(3) . . . . ?
C22 C23 C24 C25 -0.4(5) . . . . ?
C23 C24 C25 C26 -0.9(5) . . . . ?
C24 C25 C26 C27 0.3(5) . . . . ?
C25 C26 C27 C22 1.6(4) . . . . ?
C25 C26 C27 S2 -179.1(2) . . . . ?
C23 C22 C27 C26 -3.0(4) . . . . ?
N2 C22 C27 C26 178.8(3) . . . . ?
C23 C22 C27 S2 177.8(2) . . . . ?
N2 C22 C27 S2 -0.5(4) . . . . ?
Zn1 S2 C27 C26 169.1(2) . . . . ?
Zn1 S2 C27 C22 -11.7(3) . . . . ?
C22 N2 C28 C29 -176.3(3) . . . . ?
Zn1 N2 C28 C29 26.4(4) . . . . ?
N2 C28 C29 C30 57.4(4) . . . . ?
N2 C28 C29 C38 -122.0(3) . . . . ?
C38 C29 C30 C31 -175.5(3) . . . . ?
C28 C29 C30 C31 5.0(4) . . . . ?
C38 C29 C30 C35 2.8(4) . . . . ?
C28 C29 C30 C35 -176.6(3) . . . . ?
C29 C30 C31 C32 179.5(3) . . . . ?
C35 C30 C31 C32 1.2(4) . . . . ?
C30 C31 C32 C33 0.2(4) . . . . ?
C31 C32 C33 C34 -0.7(5) . . . . ?
C32 C33 C34 C35 -0.4(5) . . . . ?
C33 C34 C35 C36 -176.8(3) . . . . ?
C33 C34 C35 C30 1.8(4) . . . . ?
C29 C30 C35 C36 -1.9(4) . . . . ?
C31 C30 C35 C36 176.5(3) . . . . ?
C29 C30 C35 C34 179.4(3) . . . . ?
C31 C30 C35 C34 -2.1(4) . . . . ?
C34 C35 C36 C37 178.4(3) . . . . ?
C30 C35 C36 C37 -0.2(4) . . . . ?
C35 C36 C37 C42 179.9(3) . . . . ?
C35 C36 C37 C38 1.5(4) . . . . ?
C30 C29 C38 C39 -177.9(3) . . . . ?
C28 C29 C38 C39 1.6(4) . . . . ?
C30 C29 C38 C37 -1.6(4) . . . . ?
C28 C29 C38 C37 177.9(3) . . . . ?
C36 C37 C38 C29 -0.6(4) . . . . ?
C42 C37 C38 C29 -179.0(3) . . . . ?
C36 C37 C38 C39 175.9(3) . . . . ?
C42 C37 C38 C39 -2.6(4) . . . . ?
C29 C38 C39 C40 178.0(3) . . . . ?
C37 C38 C39 C40 1.7(4) . . . . ?
C38 C39 C40 C41 -0.2(5) . . . . ?
C39 C40 C41 C42 -0.4(5) . . . . ?
C40 C41 C42 C37 -0.5(5) . . . . ?
C36 C37 C42 C41 -176.4(3) . . . . ?
C38 C37 C42 C41 2.0(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
_geom_hbond_publ_flag
C3 H3 Cl6 0.95 2.93 3.877(3) 172.0 . yes
C26 H26 Cl1 0.95 2.87 3.802(3) 168.5 . yes
C43 H43 S1 1.00 2.81 3.630(3) 139.1 . yes
C44 H44 S2 1.00 2.86 3.608(3) 132.5 . yes

_refine_diff_density_max         0.562
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.086



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

data_2
_database_code_depnum_ccdc_archive 'CCDC 2348656'
loop_
_audit_author_name
_audit_author_address
'Ray Butcher'
;Howard University
United States of America
;
_audit_update_record             
;
2024-08-26 deposited with the CCDC.	2024-09-03 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT430_2                   
;
PROBLEM: Short Inter D...A Contact  S2       ..S3       .       2.63 Ang.  
RESPONSE: Short S...S contacts are common in structures containg
SO2 and S. See CCDC entries DADXOW, PIMSAF and ZIQZUU
;
_vrf_PLAT910_2                   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note  
RESPONSE: These low angle reflections are obscured by the beam stop
and cannot be collected.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H28 N2 Ni S2, 2(O2 S)'
_chemical_formula_sum            'C42 H28 N2 Ni O4 S4'
_chemical_formula_weight         811.61

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/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                   11.0523(3)
_cell_length_b                   19.6399(6)
_cell_length_c                   16.1066(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.2670(10)
_cell_angle_gamma                90
_cell_volume                     3440.22(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9947
_cell_measurement_theta_min      5.5200
_cell_measurement_theta_max      76.0330

_exptl_crystal_description       'rectangular plate'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_F_000             1672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    0.857
_shelx_estimated_absorpt_T_min   0.808
_shelx_estimated_absorpt_T_max   0.834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.73217
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
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.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            54742
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.933
_diffrn_reflns_theta_max         28.323
_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             8564
_reflns_number_gt                6987
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0178P)²+5.0447P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8564
_refine_ls_number_parameters     478
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0365
_refine_ls_wR_factor_ref         0.0827
_refine_ls_wR_factor_gt          0.0726
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_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
Ni1 Ni 0.54405(2) 0.62935(2) 0.23481(2) 0.01170(6) Uani 1 1 d . . . . .
S1 S 0.52737(5) 0.60680(3) 0.10077(3) 0.01458(10) Uani 1 1 d . . . . .
S2 S 0.73752(5) 0.65829(3) 0.24978(3) 0.01552(11) Uani 1 1 d . . . . .
S3 S 0.89446(5) 0.55631(3) 0.26779(4) 0.02263(12) Uani 1 1 d . . . . .
S4 S 0.54843(6) 0.28876(3) 0.31162(4) 0.02930(14) Uani 1 1 d . . . . .
N1 N 0.36926(15) 0.63399(9) 0.21659(10) 0.0125(3) Uani 1 1 d . . . . .
N2 N 0.56646(15) 0.62396(8) 0.35580(10) 0.0120(3) Uani 1 1 d . . . . .
O2 O 1.00020(16) 0.59083(10) 0.31378(12) 0.0359(4) Uani 1 1 d . . . . .
O1 O 0.89378(18) 0.54620(10) 0.17942(11) 0.0381(5) Uani 1 1 d . . . . .
O3 O 0.4470(2) 0.25369(12) 0.33263(15) 0.0588(7) Uani 1 1 d . . . . .
C17 C 0.3057(2) 0.80490(11) 0.51519(13) 0.0205(5) Uani 1 1 d . . . . .
H17 H 0.337804 0.839384 0.554354 0.025 Uiso 1 1 calc R U . . .
O4 O 0.5989(2) 0.34110(11) 0.36552(15) 0.0660(8) Uani 1 1 d . . . . .
C14 C 0.49965(19) 0.82824(11) 0.34924(13) 0.0173(4) Uani 1 1 d . . . . .
C4 C 0.1412(2) 0.52008(11) 0.08351(13) 0.0190(4) Uani 1 1 d . . . . .
H4 H 0.061136 0.501732 0.080971 0.023 Uiso 1 1 calc R U . . .
C11 C 0.5743(2) 0.82300(11) 0.19204(14) 0.0203(4) Uani 1 1 d . . . . .
H11 H 0.598212 0.822654 0.138238 0.024 Uiso 1 1 calc R U . . .
C16 C 0.3595(2) 0.79422(11) 0.44171(13) 0.0167(4) Uani 1 1 d . . . . .
C15 C 0.4551(2) 0.83460(11) 0.42436(13) 0.0189(4) Uani 1 1 d . . . . .
H15 H 0.490844 0.867371 0.464766 0.023 Uiso 1 1 calc R U . . .
C2 C 0.3262(2) 0.53002(11) 0.02408(12) 0.0177(4) Uani 1 1 d . . . . .
H2 H 0.371267 0.518853 -0.019092 0.021 Uiso 1 1 calc R U . . .
C9 C 0.44957(18) 0.77708(10) 0.28855(12) 0.0149(4) Uani 1 1 d . . . . .
C29 C 0.43561(19) 0.52469(11) 0.36940(12) 0.0150(4) Uani 1 1 d . . . . .
C3 C 0.2084(2) 0.50417(11) 0.02111(13) 0.0198(4) Uani 1 1 d . . . . .
H3 H 0.173516 0.475278 -0.024173 0.024 Uiso 1 1 calc R U . . .
C6 C 0.30839(18) 0.58870(10) 0.15213(12) 0.0130(4) Uani 1 1 d . . . . .
C32 C 0.2321(2) 0.53020(13) 0.53202(15) 0.0266(5) Uani 1 1 d . . . . .
H32 H 0.223380 0.555309 0.581014 0.032 Uiso 1 1 calc R U . . .
C1 C 0.37840(19) 0.57243(10) 0.09054(12) 0.0141(4) Uani 1 1 d . . . . .
C27 C 0.65547(18) 0.67155(10) 0.39803(12) 0.0141(4) Uani 1 1 d . . . . .
C31 C 0.3212(2) 0.54822(12) 0.48721(14) 0.0212(5) Uani 1 1 d . . . . .
H31 H 0.372326 0.586318 0.504868 0.025 Uiso 1 1 calc R U . . .
C35 C 0.2539(2) 0.45643(12) 0.38638(14) 0.0215(5) Uani 1 1 d . . . . .
C7 C 0.30599(19) 0.67780(11) 0.25004(12) 0.0148(4) Uani 1 1 d . . . . .
H7 H 0.218923 0.675168 0.235860 0.018 Uiso 1 1 calc R U . . .
C30 C 0.33872(19) 0.51075(11) 0.41439(13) 0.0173(4) Uani 1 1 d . . . . .
C21 C 0.31027(19) 0.74119(10) 0.38346(12) 0.0150(4) Uani 1 1 d . . . . .
C20 C 0.21201(19) 0.70033(11) 0.40304(13) 0.0183(4) Uani 1 1 d . . . . .
H20 H 0.180837 0.663723 0.366926 0.022 Uiso 1 1 calc R U . . .
C26 C 0.6513(2) 0.69899(11) 0.47715(13) 0.0174(4) Uani 1 1 d . . . . .
H26 H 0.587008 0.687023 0.506460 0.021 Uiso 1 1 calc R U . . .
C13 C 0.5924(2) 0.87302(12) 0.32963(14) 0.0226(5) Uani 1 1 d . . . . .
H13 H 0.629351 0.905098 0.370574 0.027 Uiso 1 1 calc R U . . .
C22 C 0.74738(19) 0.69012(11) 0.35328(13) 0.0161(4) Uani 1 1 d . . . . .
C24 C 0.8381(2) 0.76052(12) 0.47053(14) 0.0241(5) Uani 1 1 d . . . . .
H24 H 0.901830 0.790180 0.496233 0.029 Uiso 1 1 calc R U . . .
C10 C 0.48832(19) 0.77772(11) 0.20851(13) 0.0175(4) Uani 1 1 d . . . . .
H10 H 0.453636 0.746133 0.166227 0.021 Uiso 1 1 calc R U . . .
C12 C 0.6287(2) 0.87053(12) 0.25346(15) 0.0238(5) Uani 1 1 d . . . . .
H12 H 0.690549 0.900685 0.241446 0.029 Uiso 1 1 calc R U . . .
C25 C 0.7428(2) 0.74420(12) 0.51250(14) 0.0219(5) Uani 1 1 d . . . . .
H25 H 0.740080 0.764106 0.565892 0.026 Uiso 1 1 calc R U . . .
C41 C 0.55819(19) 0.48513(10) 0.26160(13) 0.0164(4) Uani 1 1 d . . . . .
H41 H 0.624400 0.514343 0.284223 0.020 Uiso 1 1 calc R U . . .
C23 C 0.8409(2) 0.73365(12) 0.39089(14) 0.0219(5) Uani 1 1 d . . . . .
H23 H 0.906296 0.744936 0.362290 0.026 Uiso 1 1 calc R U . . .
C28 C 0.52147(18) 0.57930(10) 0.40081(12) 0.0140(4) Uani 1 1 d . . . . .
H28 H 0.546752 0.582262 0.460247 0.017 Uiso 1 1 calc R U . . .
C42 C 0.45152(19) 0.48279(10) 0.30043(12) 0.0152(4) Uani 1 1 d . . . . .
C34 C 0.1617(2) 0.43975(13) 0.43512(16) 0.0289(5) Uani 1 1 d . . . . .
H34 H 0.105890 0.403656 0.417190 0.035 Uiso 1 1 calc R U . . .
C18 C 0.2098(2) 0.76655(12) 0.52969(14) 0.0234(5) Uani 1 1 d . . . . .
H18 H 0.173741 0.775195 0.577969 0.028 Uiso 1 1 calc R U . . .
C8 C 0.35932(18) 0.73175(10) 0.30880(12) 0.0145(4) Uani 1 1 d . . . . .
C5 C 0.19086(19) 0.56283(11) 0.14983(13) 0.0170(4) Uani 1 1 d . . . . .
H5 H 0.145265 0.574087 0.192654 0.020 Uiso 1 1 calc R U . . .
C19 C 0.1628(2) 0.71354(12) 0.47318(14) 0.0212(5) Uani 1 1 d . . . . .
H19 H 0.095851 0.686813 0.484397 0.025 Uiso 1 1 calc R U . . .
C37 C 0.3601(2) 0.43235(11) 0.26992(14) 0.0205(5) Uani 1 1 d . . . . .
C33 C 0.1525(2) 0.47451(14) 0.50631(16) 0.0298(6) Uani 1 1 d . . . . .
H33 H 0.092755 0.461598 0.539056 0.036 Uiso 1 1 calc R U . . .
C36 C 0.2644(2) 0.42066(12) 0.31354(15) 0.0244(5) Uani 1 1 d . . . . .
H36 H 0.204363 0.387245 0.292966 0.029 Uiso 1 1 calc R U . . .
C39 C 0.4705(2) 0.40130(12) 0.15791(14) 0.0266(5) Uani 1 1 d . . . . .
H39 H 0.475045 0.376536 0.107897 0.032 Uiso 1 1 calc R U . . .
C38 C 0.3716(2) 0.39393(12) 0.19666(14) 0.0254(5) Uani 1 1 d . . . . .
H38 H 0.308734 0.362508 0.174422 0.030 Uiso 1 1 calc R U . . .
C40 C 0.5667(2) 0.44616(11) 0.19261(13) 0.0219(5) Uani 1 1 d . . . . .
H40 H 0.638130 0.449185 0.167570 0.026 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N1 1.9037(16) . ?
Ni1 N2 1.9231(16) . ?
Ni1 S1 2.1792(5) . ?
Ni1 S2 2.1840(6) . ?
S1 C1 1.760(2) . ?
S2 C22 1.765(2) . ?
S2 S3 2.6315(8) . ?
S3 O1 1.4358(18) . ?
S3 O2 1.4372(18) . ?
S4 O4 1.396(2) . ?
S4 O3 1.407(2) . ?
N1 C7 1.286(3) . ?
N1 C6 1.440(2) . ?
N2 C28 1.293(3) . ?
N2 C27 1.437(2) . ?
C17 C18 1.355(3) . ?
C17 C16 1.431(3) . ?
C17 H17 0.9500 . ?
C14 C15 1.391(3) . ?
C14 C13 1.428(3) . ?
C14 C9 1.442(3) . ?
C4 C3 1.387(3) . ?
C4 C5 1.392(3) . ?
C4 H4 0.9500 . ?
C11 C10 1.362(3) . ?
C11 C12 1.414(3) . ?
C11 H11 0.9500 . ?
C16 C15 1.388(3) . ?
C16 C21 1.442(3) . ?
C15 H15 0.9500 . ?
C2 C3 1.391(3) . ?
C2 C1 1.397(3) . ?
C2 H2 0.9500 . ?
C9 C8 1.418(3) . ?
C9 C10 1.429(3) . ?
C29 C42 1.418(3) . ?
C29 C30 1.422(3) . ?
C29 C28 1.461(3) . ?
C3 H3 0.9500 . ?
C6 C5 1.389(3) . ?
C6 C1 1.399(3) . ?
C32 C31 1.367(3) . ?
C32 C33 1.418(4) . ?
C32 H32 0.9500 . ?
C27 C26 1.392(3) . ?
C27 C22 1.395(3) . ?
C31 C30 1.427(3) . ?
C31 H31 0.9500 . ?
C35 C36 1.390(3) . ?
C35 C34 1.431(3) . ?
C35 C30 1.439(3) . ?
C7 C8 1.472(3) . ?
C7 H7 0.9500 . ?
C21 C8 1.417(3) . ?
C21 C20 1.430(3) . ?
C20 C19 1.363(3) . ?
C20 H20 0.9500 . ?
C26 C25 1.389(3) . ?
C26 H26 0.9500 . ?
C13 C12 1.358(3) . ?
C13 H13 0.9500 . ?
C22 C23 1.394(3) . ?
C24 C25 1.387(3) . ?
C24 C23 1.392(3) . ?
C24 H24 0.9500 . ?
C10 H10 0.9500 . ?
C12 H12 0.9500 . ?
C25 H25 0.9500 . ?
C41 C40 1.366(3) . ?
C41 C42 1.430(3) . ?
C41 H41 0.9500 . ?
C23 H23 0.9500 . ?
C28 H28 0.9500 . ?
C42 C37 1.437(3) . ?
C34 C33 1.354(4) . ?
C34 H34 0.9500 . ?
C18 C19 1.419(3) . ?
C18 H18 0.9500 . ?
C5 H5 0.9500 . ?
C19 H19 0.9500 . ?
C37 C36 1.390(3) . ?
C37 C38 1.425(3) . ?
C33 H33 0.9500 . ?
C36 H36 0.9500 . ?
C39 C38 1.360(4) . ?
C39 C40 1.417(3) . ?
C39 H39 0.9500 . ?
C38 H38 0.9500 . ?
C40 H40 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ni1 N2 95.89(7) . . ?
N1 Ni1 S1 87.29(5) . . ?
N2 Ni1 S1 164.93(5) . . ?
N1 Ni1 S2 162.03(5) . . ?
N2 Ni1 S2 87.46(5) . . ?
S1 Ni1 S2 94.05(2) . . ?
C1 S1 Ni1 94.78(7) . . ?
C22 S2 Ni1 95.22(7) . . ?
C22 S2 S3 103.70(7) . . ?
Ni1 S2 S3 115.29(3) . . ?
O1 S3 O2 115.87(12) . . ?
O1 S3 S2 96.27(8) . . ?
O2 S3 S2 99.05(8) . . ?
O4 S4 O3 117.25(17) . . ?
C7 N1 C6 119.76(17) . . ?
C7 N1 Ni1 125.45(14) . . ?
C6 N1 Ni1 114.36(13) . . ?
C28 N2 C27 118.38(17) . . ?
C28 N2 Ni1 127.79(14) . . ?
C27 N2 Ni1 113.42(13) . . ?
C18 C17 C16 120.9(2) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C15 C14 C13 121.1(2) . . ?
C15 C14 C9 120.0(2) . . ?
C13 C14 C9 118.89(19) . . ?
C3 C4 C5 120.2(2) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C10 C11 C12 121.3(2) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C15 C16 C17 121.7(2) . . ?
C15 C16 C21 119.60(19) . . ?
C17 C16 C21 118.7(2) . . ?
C16 C15 C14 121.60(19) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C3 C2 C1 120.00(19) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C8 C9 C10 123.32(19) . . ?
C8 C9 C14 118.85(18) . . ?
C10 C9 C14 117.71(19) . . ?
C42 C29 C30 119.81(19) . . ?
C42 C29 C28 122.24(19) . . ?
C30 C29 C28 117.79(18) . . ?
C4 C3 C2 120.78(19) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C5 C6 C1 122.01(18) . . ?
C5 C6 N1 124.03(18) . . ?
C1 C6 N1 113.96(17) . . ?
C31 C32 C33 120.9(2) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C2 C1 C6 118.33(19) . . ?
C2 C1 S1 123.49(16) . . ?
C6 C1 S1 118.18(15) . . ?
C26 C27 C22 121.19(19) . . ?
C26 C27 N2 123.60(19) . . ?
C22 C27 N2 115.19(17) . . ?
C32 C31 C30 121.1(2) . . ?
C32 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
C36 C35 C34 121.5(2) . . ?
C36 C35 C30 119.4(2) . . ?
C34 C35 C30 119.1(2) . . ?
N1 C7 C8 124.45(19) . . ?
N1 C7 H7 117.8 . . ?
C8 C7 H7 117.8 . . ?
C29 C30 C31 123.0(2) . . ?
C29 C30 C35 119.4(2) . . ?
C31 C30 C35 117.6(2) . . ?
C8 C21 C20 122.30(19) . . ?
C8 C21 C16 119.33(19) . . ?
C20 C21 C16 118.37(18) . . ?
C19 C20 C21 120.5(2) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C25 C26 C27 118.8(2) . . ?
C25 C26 H26 120.6 . . ?
C27 C26 H26 120.6 . . ?
C12 C13 C14 121.1(2) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C23 C22 C27 119.19(19) . . ?
C23 C22 S2 122.94(17) . . ?
C27 C22 S2 117.86(15) . . ?
C25 C24 C23 120.3(2) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C11 C10 C9 120.9(2) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C13 C12 C11 119.9(2) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C24 C25 C26 120.6(2) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C40 C41 C42 121.3(2) . . ?
C40 C41 H41 119.4 . . ?
C42 C41 H41 119.4 . . ?
C24 C23 C22 119.8(2) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
N2 C28 C29 126.50(18) . . ?
N2 C28 H28 116.7 . . ?
C29 C28 H28 116.7 . . ?
C29 C42 C41 123.42(19) . . ?
C29 C42 C37 119.34(19) . . ?
C41 C42 C37 117.14(19) . . ?
C33 C34 C35 121.2(2) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 H34 119.4 . . ?
C17 C18 C19 120.4(2) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C21 C8 C9 120.30(19) . . ?
C21 C8 C7 118.03(19) . . ?
C9 C8 C7 121.44(18) . . ?
C6 C5 C4 118.66(19) . . ?
C6 C5 H5 120.7 . . ?
C4 C5 H5 120.7 . . ?
C20 C19 C18 121.1(2) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C36 C37 C38 121.3(2) . . ?
C36 C37 C42 119.5(2) . . ?
C38 C37 C42 119.2(2) . . ?
C34 C33 C32 120.0(2) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C37 C36 C35 121.9(2) . . ?
C37 C36 H36 119.0 . . ?
C35 C36 H36 119.0 . . ?
C38 C39 C40 119.6(2) . . ?
C38 C39 H39 120.2 . . ?
C40 C39 H39 120.2 . . ?
C39 C38 C37 121.4(2) . . ?
C39 C38 H38 119.3 . . ?
C37 C38 H38 119.3 . . ?
C41 C40 C39 120.9(2) . . ?
C41 C40 H40 119.6 . . ?
C39 C40 H40 119.6 . . ?

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
C18 C17 C16 C15 177.7(2) . . . . ?
C18 C17 C16 C21 -0.6(3) . . . . ?
C17 C16 C15 C14 -174.0(2) . . . . ?
C21 C16 C15 C14 4.3(3) . . . . ?
C13 C14 C15 C16 175.8(2) . . . . ?
C9 C14 C15 C16 -2.3(3) . . . . ?
C15 C14 C9 C8 -3.1(3) . . . . ?
C13 C14 C9 C8 178.72(19) . . . . ?
C15 C14 C9 C10 172.96(19) . . . . ?
C13 C14 C9 C10 -5.2(3) . . . . ?
C5 C4 C3 C2 0.6(3) . . . . ?
C1 C2 C3 C4 0.1(3) . . . . ?
C7 N1 C6 C5 -33.8(3) . . . . ?
Ni1 N1 C6 C5 153.25(17) . . . . ?
C7 N1 C6 C1 146.14(19) . . . . ?
Ni1 N1 C6 C1 -26.8(2) . . . . ?
C3 C2 C1 C6 -1.1(3) . . . . ?
C3 C2 C1 S1 179.14(16) . . . . ?
C5 C6 C1 C2 1.5(3) . . . . ?
N1 C6 C1 C2 -178.52(17) . . . . ?
C5 C6 C1 S1 -178.80(16) . . . . ?
N1 C6 C1 S1 1.2(2) . . . . ?
Ni1 S1 C1 C2 -160.78(17) . . . . ?
Ni1 S1 C1 C6 19.48(16) . . . . ?
C28 N2 C27 C26 -36.0(3) . . . . ?
Ni1 N2 C27 C26 150.81(17) . . . . ?
C28 N2 C27 C22 145.15(19) . . . . ?
Ni1 N2 C27 C22 -28.0(2) . . . . ?
C33 C32 C31 C30 -1.4(3) . . . . ?
C6 N1 C7 C8 -172.43(18) . . . . ?
Ni1 N1 C7 C8 -0.4(3) . . . . ?
C42 C29 C30 C31 176.38(19) . . . . ?
C28 C29 C30 C31 1.0(3) . . . . ?
C42 C29 C30 C35 -3.3(3) . . . . ?
C28 C29 C30 C35 -178.71(18) . . . . ?
C32 C31 C30 C29 -175.5(2) . . . . ?
C32 C31 C30 C35 4.3(3) . . . . ?
C36 C35 C30 C29 -3.1(3) . . . . ?
C34 C35 C30 C29 175.90(19) . . . . ?
C36 C35 C30 C31 177.2(2) . . . . ?
C34 C35 C30 C31 -3.8(3) . . . . ?
C15 C16 C21 C8 -0.8(3) . . . . ?
C17 C16 C21 C8 177.55(19) . . . . ?
C15 C16 C21 C20 179.90(19) . . . . ?
C17 C16 C21 C20 -1.7(3) . . . . ?
C8 C21 C20 C19 -176.3(2) . . . . ?
C16 C21 C20 C19 3.0(3) . . . . ?
C22 C27 C26 C25 -1.8(3) . . . . ?
N2 C27 C26 C25 179.46(19) . . . . ?
C15 C14 C13 C12 -174.5(2) . . . . ?
C9 C14 C13 C12 3.7(3) . . . . ?
C26 C27 C22 C23 4.1(3) . . . . ?
N2 C27 C22 C23 -177.10(18) . . . . ?
C26 C27 C22 S2 -174.66(16) . . . . ?
N2 C27 C22 S2 4.2(2) . . . . ?
Ni1 S2 C22 C23 -161.76(18) . . . . ?
S3 S2 C22 C23 80.61(19) . . . . ?
Ni1 S2 C22 C27 16.91(17) . . . . ?
S3 S2 C22 C27 -100.72(16) . . . . ?
C12 C11 C10 C9 0.4(3) . . . . ?
C8 C9 C10 C11 179.1(2) . . . . ?
C14 C9 C10 C11 3.3(3) . . . . ?
C14 C13 C12 C11 0.0(4) . . . . ?
C10 C11 C12 C13 -2.1(3) . . . . ?
C23 C24 C25 C26 2.3(4) . . . . ?
C27 C26 C25 C24 -1.4(3) . . . . ?
C25 C24 C23 C22 0.0(3) . . . . ?
C27 C22 C23 C24 -3.1(3) . . . . ?
S2 C22 C23 C24 175.54(18) . . . . ?
C27 N2 C28 C29 -176.48(19) . . . . ?
Ni1 N2 C28 C29 -4.4(3) . . . . ?
C42 C29 C28 N2 45.5(3) . . . . ?
C30 C29 C28 N2 -139.2(2) . . . . ?
C30 C29 C42 C41 -168.28(19) . . . . ?
C28 C29 C42 C41 6.9(3) . . . . ?
C30 C29 C42 C37 8.1(3) . . . . ?
C28 C29 C42 C37 -176.75(18) . . . . ?
C40 C41 C42 C29 -176.7(2) . . . . ?
C40 C41 C42 C37 6.9(3) . . . . ?
C36 C35 C34 C33 179.6(2) . . . . ?
C30 C35 C34 C33 0.6(3) . . . . ?
C16 C17 C18 C19 1.8(3) . . . . ?
C20 C21 C8 C9 174.69(19) . . . . ?
C16 C21 C8 C9 -4.6(3) . . . . ?
C20 C21 C8 C7 0.1(3) . . . . ?
C16 C21 C8 C7 -179.19(18) . . . . ?
C10 C9 C8 C21 -169.35(19) . . . . ?
C14 C9 C8 C21 6.5(3) . . . . ?
C10 C9 C8 C7 5.1(3) . . . . ?
C14 C9 C8 C7 -179.09(18) . . . . ?
N1 C7 C8 C21 -133.0(2) . . . . ?
N1 C7 C8 C9 52.5(3) . . . . ?
C1 C6 C5 C4 -0.8(3) . . . . ?
N1 C6 C5 C4 179.21(19) . . . . ?
C3 C4 C5 C6 -0.3(3) . . . . ?
C21 C20 C19 C18 -1.9(3) . . . . ?
C17 C18 C19 C20 -0.5(3) . . . . ?
C29 C42 C37 C36 -6.5(3) . . . . ?
C41 C42 C37 C36 170.10(19) . . . . ?
C29 C42 C37 C38 175.23(19) . . . . ?
C41 C42 C37 C38 -8.2(3) . . . . ?
C35 C34 C33 C32 2.4(4) . . . . ?
C31 C32 C33 C34 -2.1(4) . . . . ?
C38 C37 C36 C35 178.2(2) . . . . ?
C42 C37 C36 C35 0.0(3) . . . . ?
C34 C35 C36 C37 -174.2(2) . . . . ?
C30 C35 C36 C37 4.8(3) . . . . ?
C40 C39 C38 C37 2.4(3) . . . . ?
C36 C37 C38 C39 -174.5(2) . . . . ?
C42 C37 C38 C39 3.7(3) . . . . ?
C42 C41 C40 C39 -0.9(3) . . . . ?
C38 C39 C40 C41 -3.9(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
_geom_hbond_publ_flag
C7 H7 O3 0.95 2.50 3.238(3) 134.8 2 yes

_refine_diff_density_max         0.679
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.076



####################################################################### 
# 
# 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_4_sq
_database_code_depnum_ccdc_archive 'CCDC 2348658'
loop_
_audit_author_name
_audit_author_address
'Ray Butcher'
;Howard University
United States of America
;
_audit_update_record             
;
2024-08-31 deposited with the CCDC.	2024-09-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H28 Cd N2 S2, C4 H10 O, 0.5(H2 O)'
_chemical_formula_sum            'C46 H39 Cd N2 O1.50 S2'
_chemical_formula_weight         820.31

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'
Cd Cd -0.8075 1.2024 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   31.979(3)
_cell_length_b                   7.7793(6)
_cell_length_c                   42.007(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.219(4)
_cell_angle_gamma                90
_cell_volume                     10448.0(14)
_cell_formula_units_Z            12
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9825
_cell_measurement_theta_min      2.695
_cell_measurement_theta_max      28.280

_exptl_crystal_description       prism
_exptl_crystal_colour            'metallic dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_F_000             5052
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    0.791
_shelx_estimated_absorpt_T_min   0.821
_shelx_estimated_absorpt_T_max   0.845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6727
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker, 2016/2) was used for a'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            82566
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_theta_min         2.740
_diffrn_reflns_theta_max         28.370
_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 0.997
_reflns_number_total             13039
_reflns_number_gt                10375
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 Structure factors included contributions from the .fab file.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Apex II (Bruker, 2016)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_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)+(0.0209P)²+18.0967P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13039
_refine_ls_number_parameters     636
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0354
_refine_ls_wR_factor_ref         0.0780
_refine_ls_wR_factor_gt          0.0708
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.27208(2) 0.14313(2) 0.61748(2) 0.02049(5) Uani 1 1 d . . . . .
S1 S 0.32471(2) -0.08115(8) 0.62578(2) 0.02371(13) Uani 1 1 d . . . . .
S2 S 0.19696(2) 0.15304(7) 0.62638(2) 0.02191(12) Uani 1 1 d . . . . .
N1 N 0.29488(6) 0.1171(2) 0.56523(5) 0.0230(4) Uani 1 1 d . . . . .
N2 N 0.26994(6) 0.4001(2) 0.64474(4) 0.0187(4) Uani 1 1 d . . . . .
C1 C 0.33453(8) 0.0363(3) 0.56319(6) 0.0263(5) Uani 1 1 d . . . . .
C2 C 0.35857(9) 0.0550(3) 0.53579(6) 0.0332(6) Uani 1 1 d . . . . .
H2 H 0.347997 0.121297 0.518418 0.040 Uiso 1 1 calc R U . . .
C3 C 0.39718(9) -0.0214(4) 0.53382(7) 0.0400(7) Uani 1 1 d . . . . .
H3 H 0.412940 -0.009702 0.515028 0.048 Uiso 1 1 calc R U . . .
C4 C 0.41302(9) -0.1154(4) 0.55933(8) 0.0401(7) Uani 1 1 d . . . . .
H4 H 0.439530 -0.169651 0.557899 0.048 Uiso 1 1 calc R U . . .
C5 C 0.39046(8) -0.1305(3) 0.58681(7) 0.0316(6) Uani 1 1 d . . . . .
H5 H 0.401929 -0.194254 0.604204 0.038 Uiso 1 1 calc R U . . .
C6 C 0.35092(8) -0.0541(3) 0.58971(6) 0.0246(5) Uani 1 1 d . . . . .
C7 C 0.27051(8) 0.1241(3) 0.54052(6) 0.0274(5) Uani 1 1 d . . . . .
H7 H 0.279383 0.072343 0.521331 0.033 Uiso 1 1 calc R U . . .
C8 C 0.22958(8) 0.2088(3) 0.54080(5) 0.0250(5) Uani 1 1 d . . . . .
C9 C 0.19444(9) 0.1173(3) 0.52844(6) 0.0290(6) Uani 1 1 d . . . . .
C10 C 0.19792(10) -0.0431(4) 0.51216(6) 0.0351(6) Uani 1 1 d . . . . .
H10 H 0.224696 -0.093077 0.509346 0.042 Uiso 1 1 calc R U . . .
C11 C 0.16303(11) -0.1252(4) 0.50061(7) 0.0438(8) Uani 1 1 d . . . . .
H11 H 0.165947 -0.229092 0.488966 0.053 Uiso 1 1 calc R U . . .
C12 C 0.12297(11) -0.0586(5) 0.50567(8) 0.0525(9) Uani 1 1 d . . . . .
H12 H 0.099036 -0.119096 0.497933 0.063 Uiso 1 1 calc R U . . .
C13 C 0.11818(10) 0.0920(5) 0.52156(8) 0.0484(8) Uani 1 1 d . . . . .
H13 H 0.090858 0.134699 0.525168 0.058 Uiso 1 1 calc R U . . .
C14 C 0.15360(9) 0.1865(4) 0.53289(6) 0.0358(6) Uani 1 1 d . . . . .
C15 C 0.14913(9) 0.3457(4) 0.54763(7) 0.0378(7) Uani 1 1 d . . . . .
H15 H 0.121819 0.387704 0.551546 0.045 Uiso 1 1 calc R U . . .
C16 C 0.18364(9) 0.4451(3) 0.55682(6) 0.0303(6) Uani 1 1 d . . . . .
C17 C 0.22483(8) 0.3760(3) 0.55361(5) 0.0260(5) Uani 1 1 d . . . . .
C18 C 0.25930(9) 0.4839(3) 0.56213(6) 0.0305(6) Uani 1 1 d . . . . .
H18 H 0.287022 0.442245 0.559970 0.037 Uiso 1 1 calc R U . . .
C19 C 0.25308(10) 0.6455(3) 0.57330(6) 0.0360(6) Uani 1 1 d . . . . .
H19 H 0.276532 0.716049 0.578399 0.043 Uiso 1 1 calc R U . . .
C20 C 0.21226(10) 0.7107(4) 0.57746(6) 0.0390(7) Uani 1 1 d . . . . .
H20 H 0.208468 0.822842 0.585856 0.047 Uiso 1 1 calc R U . . .
C21 C 0.17879(10) 0.6135(4) 0.56950(6) 0.0368(7) Uani 1 1 d . . . . .
H21 H 0.151481 0.658089 0.572402 0.044 Uiso 1 1 calc R U . . .
C22 C 0.19426(7) 0.3705(3) 0.63866(5) 0.0199(5) Uani 1 1 d . . . . .
C23 C 0.15431(8) 0.4407(3) 0.64244(6) 0.0243(5) Uani 1 1 d . . . . .
H23 H 0.130373 0.372497 0.637609 0.029 Uiso 1 1 calc R U . . .
C24 C 0.14907(8) 0.6074(3) 0.65305(6) 0.0268(5) Uani 1 1 d . . . . .
H24 H 0.121724 0.650702 0.656315 0.032 Uiso 1 1 calc R U . . .
C25 C 0.18360(8) 0.7116(3) 0.65897(6) 0.0252(5) Uani 1 1 d . . . . .
H25 H 0.180034 0.827725 0.665385 0.030 Uiso 1 1 calc R U . . .
C26 C 0.22327(7) 0.6442(3) 0.65539(5) 0.0218(5) Uani 1 1 d . . . . .
H26 H 0.246987 0.715489 0.659158 0.026 Uiso 1 1 calc R U . . .
C27 C 0.22904(7) 0.4729(3) 0.64633(5) 0.0184(5) Uani 1 1 d . . . . .
C28 C 0.29834(7) 0.4514(3) 0.66458(6) 0.0218(5) Uani 1 1 d . . . . .
H28 H 0.291769 0.542103 0.678764 0.026 Uiso 1 1 calc R U . . .
C29 C 0.34072(7) 0.3763(3) 0.66644(6) 0.0217(5) Uani 1 1 d . . . . .
C30 C 0.36600(8) 0.3598(3) 0.63957(6) 0.0249(5) Uani 1 1 d . . . . .
C31 C 0.35564(8) 0.4348(3) 0.60943(6) 0.0284(6) Uani 1 1 d . . . . .
H31 H 0.330490 0.498910 0.606969 0.034 Uiso 1 1 calc R U . . .
C32 C 0.38111(9) 0.4162(4) 0.58418(7) 0.0350(6) Uani 1 1 d . . . . .
H32 H 0.373650 0.467668 0.564354 0.042 Uiso 1 1 calc R U . . .
C33 C 0.41868(9) 0.3207(4) 0.58716(7) 0.0400(7) Uani 1 1 d . . . . .
H33 H 0.435878 0.306080 0.569197 0.048 Uiso 1 1 calc R U . . .
C34 C 0.43023(9) 0.2501(3) 0.61548(7) 0.0353(6) Uani 1 1 d . . . . .
H34 H 0.455616 0.186988 0.617158 0.042 Uiso 1 1 calc R U . . .
C35 C 0.40487(8) 0.2689(3) 0.64292(6) 0.0274(6) Uani 1 1 d . . . . .
C36 C 0.41761(7) 0.2063(3) 0.67253(7) 0.0279(6) Uani 1 1 d . . . . .
H36 H 0.443449 0.146539 0.674431 0.033 Uiso 1 1 calc R U . . .
C37 C 0.39371(7) 0.2286(3) 0.69944(6) 0.0236(5) Uani 1 1 d . . . . .
C38 C 0.40645(8) 0.1626(3) 0.72979(7) 0.0283(6) Uani 1 1 d . . . . .
H38 H 0.432929 0.108084 0.732083 0.034 Uiso 1 1 calc R U . . .
C39 C 0.38161(8) 0.1759(3) 0.75549(6) 0.0281(6) Uani 1 1 d . . . . .
H39 H 0.390658 0.129572 0.775400 0.034 Uiso 1 1 calc R U . . .
C40 C 0.34223(8) 0.2586(3) 0.75268(6) 0.0255(5) Uani 1 1 d . . . . .
H40 H 0.324872 0.267233 0.770678 0.031 Uiso 1 1 calc R U . . .
C41 C 0.32930(7) 0.3254(3) 0.72433(6) 0.0228(5) Uani 1 1 d . . . . .
H41 H 0.302899 0.381229 0.722925 0.027 Uiso 1 1 calc R U . . .
C42 C 0.35403(7) 0.3146(3) 0.69658(6) 0.0209(5) Uani 1 1 d . . . . .
Cd2 Cd 0.500000 0.85026(3) 0.750000 0.02345(6) Uani 1 2 d S T P . .
S1A S 0.53075(2) 1.00074(8) 0.70465(2) 0.02750(14) Uani 1 1 d . . . . .
N1A N 0.45811(6) 0.7415(2) 0.70700(5) 0.0215(4) Uani 1 1 d . . . . .
C1A C 0.47766(7) 0.7549(3) 0.67688(6) 0.0209(5) Uani 1 1 d . . . . .
C2A C 0.51155(7) 0.8689(3) 0.67380(6) 0.0234(5) Uani 1 1 d . . . . .
C3A C 0.53011(8) 0.8807(3) 0.64405(7) 0.0304(6) Uani 1 1 d . . . . .
H3A H 0.552651 0.958644 0.641430 0.037 Uiso 1 1 calc R U . . .
C4A C 0.51676(8) 0.7830(4) 0.61836(7) 0.0344(6) Uani 1 1 d . . . . .
H4A H 0.529693 0.795229 0.598333 0.041 Uiso 1 1 calc R U . . .
C5A C 0.48427(8) 0.6666(4) 0.62200(7) 0.0329(6) Uani 1 1 d . . . . .
H5A H 0.475306 0.596646 0.604622 0.039 Uiso 1 1 calc R U . . .
C6A C 0.46509(8) 0.6533(3) 0.65100(6) 0.0280(5) Uani 1 1 d . . . . .
H6A H 0.442900 0.573489 0.653405 0.034 Uiso 1 1 calc R U . . .
C7A C 0.41814(7) 0.7154(3) 0.70731(6) 0.0222(5) Uani 1 1 d . . . . .
H7A H 0.403647 0.709637 0.687361 0.027 Uiso 1 1 calc R U . . .
C8A C 0.39369(7) 0.6942(3) 0.73590(6) 0.0214(5) Uani 1 1 d . . . . .
C9A C 0.35242(7) 0.7635(3) 0.73548(6) 0.0202(5) Uani 1 1 d . . . . .
C10A C 0.33424(7) 0.8501(3) 0.70847(6) 0.0226(5) Uani 1 1 d . . . . .
H10A H 0.349914 0.861739 0.689634 0.027 Uiso 1 1 calc R U . . .
C11A C 0.29492(7) 0.9158(3) 0.70938(6) 0.0231(5) Uani 1 1 d . . . . .
H11A H 0.283391 0.970687 0.690996 0.028 Uiso 1 1 calc R U . . .
C12A C 0.27080(8) 0.9041(3) 0.73714(6) 0.0266(5) Uani 1 1 d . . . . .
H12A H 0.243312 0.950336 0.737293 0.032 Uiso 1 1 calc R U . . .
C13A C 0.28709(8) 0.8265(3) 0.76357(6) 0.0254(5) Uani 1 1 d . . . . .
H13A H 0.271039 0.820558 0.782312 0.030 Uiso 1 1 calc R U . . .
C14A C 0.32806(7) 0.7536(3) 0.76350(6) 0.0212(5) Uani 1 1 d . . . . .
C15A C 0.34512(8) 0.6773(3) 0.79098(6) 0.0237(5) Uani 1 1 d . . . . .
H15A H 0.328971 0.673751 0.809685 0.028 Uiso 1 1 calc R U . . .
C16A C 0.38494(8) 0.6068(3) 0.79170(6) 0.0222(5) Uani 1 1 d . . . . .
C17A C 0.40148(8) 0.5275(3) 0.81987(6) 0.0275(5) Uani 1 1 d . . . . .
H17A H 0.385554 0.528098 0.838703 0.033 Uiso 1 1 calc R U . . .
C18A C 0.43972(8) 0.4509(3) 0.82016(7) 0.0307(6) Uani 1 1 d . . . . .
H18A H 0.450663 0.401155 0.839239 0.037 Uiso 1 1 calc R U . . .
C19A C 0.46309(8) 0.4457(3) 0.79211(7) 0.0292(6) Uani 1 1 d . . . . .
H19A H 0.489302 0.388183 0.792263 0.035 Uiso 1 1 calc R U . . .
C20A C 0.44870(7) 0.5218(3) 0.76472(6) 0.0251(5) Uani 1 1 d . . . . .
H20A H 0.464923 0.515148 0.746079 0.030 Uiso 1 1 calc R U . . .
C21A C 0.40968(7) 0.6112(3) 0.76359(6) 0.0219(5) 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 N2 2.3057(18) . ?
Cd1 N1 2.336(2) . ?
Cd1 S2 2.4404(6) . ?
Cd1 S1 2.4439(6) . ?
S1 C6 1.760(3) . ?
S2 C22 1.771(2) . ?
N1 C7 1.286(3) . ?
N1 C1 1.420(3) . ?
N2 C28 1.283(3) . ?
N2 C27 1.428(3) . ?
C1 C2 1.405(4) . ?
C1 C6 1.409(4) . ?
C2 C3 1.374(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.384(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.380(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.405(3) . ?
C5 H5 0.9500 . ?
C7 C8 1.466(4) . ?
C7 H7 0.9500 . ?
C8 C17 1.417(3) . ?
C8 C9 1.419(4) . ?
C9 C10 1.429(4) . ?
C9 C14 1.429(4) . ?
C10 C11 1.366(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.403(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.358(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.424(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.393(4) . ?
C15 C16 1.395(4) . ?
C15 H15 0.9500 . ?
C16 C21 1.424(4) . ?
C16 C17 1.432(4) . ?
C17 C18 1.425(4) . ?
C18 C19 1.358(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.414(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.347(4) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C27 1.400(3) . ?
C22 C23 1.401(3) . ?
C23 C24 1.382(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.388(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.384(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.399(3) . ?
C26 H26 0.9500 . ?
C28 C29 1.477(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.408(3) . ?
C29 C42 1.411(3) . ?
C30 C31 1.427(4) . ?
C30 C35 1.434(3) . ?
C31 C32 1.359(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.416(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.355(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.431(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.388(4) . ?
C36 C37 1.389(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.426(4) . ?
C37 C42 1.437(3) . ?
C38 C39 1.358(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.417(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.356(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.425(3) . ?
C41 H41 0.9500 . ?
Cd2 N1A 2.381(2) . ?
Cd2 N1A 2.381(2) 2_656 ?
Cd2 S1A 2.4588(7) . ?
Cd2 S1A 2.4588(7) 2_656 ?
S1A C2A 1.754(3) . ?
N1A C7A 1.295(3) . ?
N1A C1A 1.427(3) . ?
C1A C6A 1.396(3) . ?
C1A C2A 1.409(3) . ?
C2A C3A 1.398(4) . ?
C3A C4A 1.381(4) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.389(4) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.379(4) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C7A C8A 1.456(3) . ?
C7A H7A 0.9500 . ?
C8A C21A 1.416(3) . ?
C8A C9A 1.425(3) . ?
C9A C14A 1.428(3) . ?
C9A C10A 1.432(3) . ?
C10A C11A 1.359(3) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.415(3) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.358(4) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.427(3) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.398(3) . ?
C15A C16A 1.386(3) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.426(3) . ?
C16A C21A 1.436(3) . ?
C17A C18A 1.360(4) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.409(4) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.365(4) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.428(3) . ?
C20A H20A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cd1 N1 123.69(7) . . ?
N2 Cd1 S2 81.76(5) . . ?
N1 Cd1 S2 118.33(5) . . ?
N2 Cd1 S1 125.16(5) . . ?
N1 Cd1 S1 81.06(5) . . ?
S2 Cd1 S1 132.67(2) . . ?
C6 S1 Cd1 97.52(8) . . ?
C22 S2 Cd1 97.42(8) . . ?
C7 N1 C1 119.8(2) . . ?
C7 N1 Cd1 123.98(17) . . ?
C1 N1 Cd1 113.07(15) . . ?
C28 N2 C27 118.85(19) . . ?
C28 N2 Cd1 124.33(15) . . ?
C27 N2 Cd1 113.83(14) . . ?
C2 C1 C6 119.9(2) . . ?
C2 C1 N1 120.5(2) . . ?
C6 C1 N1 119.4(2) . . ?
C3 C2 C1 120.8(3) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C2 C3 C4 119.8(3) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 120.2(3) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 121.6(3) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 117.6(2) . . ?
C5 C6 S1 118.0(2) . . ?
C1 C6 S1 124.38(19) . . ?
N1 C7 C8 122.6(2) . . ?
N1 C7 H7 118.7 . . ?
C8 C7 H7 118.7 . . ?
C17 C8 C9 120.6(2) . . ?
C17 C8 C7 121.2(2) . . ?
C9 C8 C7 118.2(2) . . ?
C8 C9 C10 123.0(3) . . ?
C8 C9 C14 118.8(2) . . ?
C10 C9 C14 118.2(3) . . ?
C11 C10 C9 120.5(3) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 121.0(3) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C13 C12 C11 120.4(3) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C14 120.8(3) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C15 C14 C13 121.3(3) . . ?
C15 C14 C9 119.7(3) . . ?
C13 C14 C9 119.0(3) . . ?
C14 C15 C16 121.8(3) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 H15 119.1 . . ?
C15 C16 C21 121.4(3) . . ?
C15 C16 C17 119.3(2) . . ?
C21 C16 C17 119.2(3) . . ?
C8 C17 C18 123.2(2) . . ?
C8 C17 C16 119.1(2) . . ?
C18 C17 C16 117.6(2) . . ?
C19 C18 C17 120.9(3) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C20 121.1(3) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C21 C20 C19 119.9(3) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C16 121.1(3) . . ?
C20 C21 H21 119.4 . . ?
C16 C21 H21 119.4 . . ?
C27 C22 C23 118.3(2) . . ?
C27 C22 S2 124.54(18) . . ?
C23 C22 S2 117.10(18) . . ?
C24 C23 C22 121.3(2) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C23 C24 C25 120.3(2) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C26 C25 C24 119.1(2) . . ?
C26 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
C25 C26 C27 121.1(2) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C26 C27 C22 119.7(2) . . ?
C26 C27 N2 121.1(2) . . ?
C22 C27 N2 119.17(19) . . ?
N2 C28 C29 123.2(2) . . ?
N2 C28 H28 118.4 . . ?
C29 C28 H28 118.4 . . ?
C30 C29 C42 121.4(2) . . ?
C30 C29 C28 122.4(2) . . ?
C42 C29 C28 116.2(2) . . ?
C29 C30 C31 123.2(2) . . ?
C29 C30 C35 118.5(2) . . ?
C31 C30 C35 118.2(2) . . ?
C32 C31 C30 121.2(3) . . ?
C32 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?
C31 C32 C33 120.6(3) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C34 C33 C32 120.4(3) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 121.2(3) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 H34 119.4 . . ?
C36 C35 C34 121.7(2) . . ?
C36 C35 C30 119.9(2) . . ?
C34 C35 C30 118.4(3) . . ?
C35 C36 C37 121.9(2) . . ?
C35 C36 H36 119.0 . . ?
C37 C36 H36 119.0 . . ?
C36 C37 C38 122.1(2) . . ?
C36 C37 C42 119.4(2) . . ?
C38 C37 C42 118.5(2) . . ?
C39 C38 C37 121.5(2) . . ?
C39 C38 H38 119.2 . . ?
C37 C38 H38 119.2 . . ?
C38 C39 C40 120.1(2) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C41 C40 C39 120.1(2) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C40 C41 C42 122.1(2) . . ?
C40 C41 H41 119.0 . . ?
C42 C41 H41 119.0 . . ?
C29 C42 C41 123.5(2) . . ?
C29 C42 C37 118.8(2) . . ?
C41 C42 C37 117.6(2) . . ?
N1A Cd2 N1A 138.36(9) . 2_656 ?
N1A Cd2 S1A 79.01(5) . . ?
N1A Cd2 S1A 121.94(5) 2_656 . ?
N1A Cd2 S1A 121.94(5) . 2_656 ?
N1A Cd2 S1A 79.01(5) 2_656 2_656 ?
S1A Cd2 S1A 123.14(3) . 2_656 ?
C2A S1A Cd2 98.89(8) . . ?
C7A N1A C1A 118.1(2) . . ?
C7A N1A Cd2 126.00(17) . . ?
C1A N1A Cd2 113.37(14) . . ?
C6A C1A C2A 119.6(2) . . ?
C6A C1A N1A 121.7(2) . . ?
C2A C1A N1A 118.7(2) . . ?
C3A C2A C1A 117.8(2) . . ?
C3A C2A S1A 118.26(18) . . ?
C1A C2A S1A 123.95(19) . . ?
C4A C3A C2A 122.2(2) . . ?
C4A C3A H3A 118.9 . . ?
C2A C3A H3A 118.9 . . ?
C3A C4A C5A 119.5(3) . . ?
C3A C4A H4A 120.2 . . ?
C5A C4A H4A 120.2 . . ?
C6A C5A C4A 119.6(3) . . ?
C6A C5A H5A 120.2 . . ?
C4A C5A H5A 120.2 . . ?
C5A C6A C1A 121.3(2) . . ?
C5A C6A H6A 119.4 . . ?
C1A C6A H6A 119.4 . . ?
N1A C7A C8A 125.0(2) . . ?
N1A C7A H7A 117.5 . . ?
C8A C7A H7A 117.5 . . ?
C21A C8A C9A 120.0(2) . . ?
C21A C8A C7A 122.5(2) . . ?
C9A C8A C7A 117.4(2) . . ?
C8A C9A C14A 119.4(2) . . ?
C8A C9A C10A 123.2(2) . . ?
C14A C9A C10A 117.3(2) . . ?
C11A C10A C9A 121.0(2) . . ?
C11A C10A H10A 119.5 . . ?
C9A C10A H10A 119.5 . . ?
C10A C11A C12A 121.3(2) . . ?
C10A C11A H11A 119.3 . . ?
C12A C11A H11A 119.3 . . ?
C13A C12A C11A 119.7(2) . . ?
C13A C12A H12A 120.1 . . ?
C11A C12A H12A 120.1 . . ?
C12A C13A C14A 120.7(2) . . ?
C12A C13A H13A 119.6 . . ?
C14A C13A H13A 119.6 . . ?
C15A C14A C13A 120.6(2) . . ?
C15A C14A C9A 119.5(2) . . ?
C13A C14A C9A 119.8(2) . . ?
C16A C15A C14A 121.9(2) . . ?
C16A C15A H15A 119.1 . . ?
C14A C15A H15A 119.1 . . ?
C15A C16A C17A 120.9(2) . . ?
C15A C16A C21A 119.6(2) . . ?
C17A C16A C21A 119.4(2) . . ?
C18A C17A C16A 121.0(2) . . ?
C18A C17A H17A 119.5 . . ?
C16A C17A H17A 119.5 . . ?
C17A C18A C19A 119.9(2) . . ?
C17A C18A H18A 120.1 . . ?
C19A C18A H18A 120.1 . . ?
C20A C19A C18A 121.1(2) . . ?
C20A C19A H19A 119.4 . . ?
C18A C19A H19A 119.4 . . ?
C19A C20A C21A 121.2(2) . . ?
C19A C20A H20A 119.4 . . ?
C21A C20A H20A 119.4 . . ?
C8A C21A C20A 123.3(2) . . ?
C8A C21A C16A 119.4(2) . . ?
C20A C21A C16A 117.2(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
C7 N1 C1 C2 38.5(3) . . . . ?
Cd1 N1 C1 C2 -160.84(19) . . . . ?
C7 N1 C1 C6 -145.7(2) . . . . ?
Cd1 N1 C1 C6 15.0(3) . . . . ?
C6 C1 C2 C3 3.4(4) . . . . ?
N1 C1 C2 C3 179.3(2) . . . . ?
C1 C2 C3 C4 -1.2(4) . . . . ?
C2 C3 C4 C5 -0.9(4) . . . . ?
C3 C4 C5 C6 0.8(4) . . . . ?
C4 C5 C6 C1 1.3(4) . . . . ?
C4 C5 C6 S1 180.0(2) . . . . ?
C2 C1 C6 C5 -3.4(4) . . . . ?
N1 C1 C6 C5 -179.3(2) . . . . ?
C2 C1 C6 S1 178.05(19) . . . . ?
N1 C1 C6 S1 2.2(3) . . . . ?
Cd1 S1 C6 C5 165.36(18) . . . . ?
Cd1 S1 C6 C1 -16.1(2) . . . . ?
C1 N1 C7 C8 -178.7(2) . . . . ?
Cd1 N1 C7 C8 22.8(3) . . . . ?
N1 C7 C8 C17 48.3(4) . . . . ?
N1 C7 C8 C9 -130.4(3) . . . . ?
C17 C8 C9 C10 173.0(2) . . . . ?
C7 C8 C9 C10 -8.2(4) . . . . ?
C17 C8 C9 C14 -8.2(4) . . . . ?
C7 C8 C9 C14 170.6(2) . . . . ?
C8 C9 C10 C11 -179.7(3) . . . . ?
C14 C9 C10 C11 1.5(4) . . . . ?
C9 C10 C11 C12 -2.9(4) . . . . ?
C10 C11 C12 C13 1.7(5) . . . . ?
C11 C12 C13 C14 1.1(5) . . . . ?
C12 C13 C14 C15 176.4(3) . . . . ?
C12 C13 C14 C9 -2.5(5) . . . . ?
C8 C9 C14 C15 3.4(4) . . . . ?
C10 C9 C14 C15 -177.7(2) . . . . ?
C8 C9 C14 C13 -177.7(2) . . . . ?
C10 C9 C14 C13 1.2(4) . . . . ?
C13 C14 C15 C16 -175.4(3) . . . . ?
C9 C14 C15 C16 3.5(4) . . . . ?
C14 C15 C16 C21 174.8(3) . . . . ?
C14 C15 C16 C17 -5.6(4) . . . . ?
C9 C8 C17 C18 -170.7(2) . . . . ?
C7 C8 C17 C18 10.6(4) . . . . ?
C9 C8 C17 C16 6.1(3) . . . . ?
C7 C8 C17 C16 -172.6(2) . . . . ?
C15 C16 C17 C8 0.8(4) . . . . ?
C21 C16 C17 C8 -179.6(2) . . . . ?
C15 C16 C17 C18 177.7(2) . . . . ?
C21 C16 C17 C18 -2.7(4) . . . . ?
C8 C17 C18 C19 177.7(2) . . . . ?
C16 C17 C18 C19 0.9(4) . . . . ?
C17 C18 C19 C20 1.3(4) . . . . ?
C18 C19 C20 C21 -1.8(4) . . . . ?
C19 C20 C21 C16 -0.1(4) . . . . ?
C15 C16 C21 C20 -178.1(3) . . . . ?
C17 C16 C21 C20 2.3(4) . . . . ?
Cd1 S2 C22 C27 -11.7(2) . . . . ?
Cd1 S2 C22 C23 171.69(17) . . . . ?
C27 C22 C23 C24 0.8(4) . . . . ?
S2 C22 C23 C24 177.61(19) . . . . ?
C22 C23 C24 C25 2.7(4) . . . . ?
C23 C24 C25 C26 -2.7(4) . . . . ?
C24 C25 C26 C27 -0.8(4) . . . . ?
C25 C26 C27 C22 4.3(3) . . . . ?
C25 C26 C27 N2 -175.7(2) . . . . ?
C23 C22 C27 C26 -4.3(3) . . . . ?
S2 C22 C27 C26 179.21(17) . . . . ?
C23 C22 C27 N2 175.8(2) . . . . ?
S2 C22 C27 N2 -0.8(3) . . . . ?
C28 N2 C27 C26 33.4(3) . . . . ?
Cd1 N2 C27 C26 -165.33(17) . . . . ?
C28 N2 C27 C22 -146.7(2) . . . . ?
Cd1 N2 C27 C22 14.6(3) . . . . ?
C27 N2 C28 C29 175.7(2) . . . . ?
Cd1 N2 C28 C29 16.5(3) . . . . ?
N2 C28 C29 C30 52.3(3) . . . . ?
N2 C28 C29 C42 -125.1(2) . . . . ?
C42 C29 C30 C31 -173.7(2) . . . . ?
C28 C29 C30 C31 9.1(4) . . . . ?
C42 C29 C30 C35 3.8(3) . . . . ?
C28 C29 C30 C35 -173.4(2) . . . . ?
C29 C30 C31 C32 179.7(2) . . . . ?
C35 C30 C31 C32 2.2(4) . . . . ?
C30 C31 C32 C33 0.3(4) . . . . ?
C31 C32 C33 C34 -1.6(4) . . . . ?
C32 C33 C34 C35 0.4(4) . . . . ?
C33 C34 C35 C36 -175.9(2) . . . . ?
C33 C34 C35 C30 2.0(4) . . . . ?
C29 C30 C35 C36 -2.9(3) . . . . ?
C31 C30 C35 C36 174.8(2) . . . . ?
C29 C30 C35 C34 179.1(2) . . . . ?
C31 C30 C35 C34 -3.3(3) . . . . ?
C34 C35 C36 C37 178.1(2) . . . . ?
C30 C35 C36 C37 0.1(4) . . . . ?
C35 C36 C37 C38 179.2(2) . . . . ?
C35 C36 C37 C42 1.8(3) . . . . ?
C36 C37 C38 C39 -175.8(2) . . . . ?
C42 C37 C38 C39 1.6(3) . . . . ?
C37 C38 C39 C40 -0.8(4) . . . . ?
C38 C39 C40 C41 -0.3(4) . . . . ?
C39 C40 C41 C42 0.5(4) . . . . ?
C30 C29 C42 C41 -178.8(2) . . . . ?
C28 C29 C42 C41 -1.4(3) . . . . ?
C30 C29 C42 C37 -2.0(3) . . . . ?
C28 C29 C42 C37 175.4(2) . . . . ?
C40 C41 C42 C29 177.2(2) . . . . ?
C40 C41 C42 C37 0.3(3) . . . . ?
C36 C37 C42 C29 -0.9(3) . . . . ?
C38 C37 C42 C29 -178.4(2) . . . . ?
C36 C37 C42 C41 176.2(2) . . . . ?
C38 C37 C42 C41 -1.3(3) . . . . ?
C7A N1A C1A C6A -37.4(3) . . . . ?
Cd2 N1A C1A C6A 159.45(18) . . . . ?
C7A N1A C1A C2A 145.2(2) . . . . ?
Cd2 N1A C1A C2A -18.0(3) . . . . ?
C6A C1A C2A C3A 2.8(3) . . . . ?
N1A C1A C2A C3A -179.7(2) . . . . ?
C6A C1A C2A S1A -179.08(18) . . . . ?
N1A C1A C2A S1A -1.6(3) . . . . ?
Cd2 S1A C2A C3A -163.71(18) . . . . ?
Cd2 S1A C2A C1A 18.2(2) . . . . ?
C1A C2A C3A C4A -1.2(4) . . . . ?
S1A C2A C3A C4A -179.4(2) . . . . ?
C2A C3A C4A C5A -1.0(4) . . . . ?
C3A C4A C5A C6A 1.6(4) . . . . ?
C4A C5A C6A C1A 0.1(4) . . . . ?
C2A C1A C6A C5A -2.3(4) . . . . ?
N1A C1A C6A C5A -179.8(2) . . . . ?
C1A N1A C7A C8A 178.3(2) . . . . ?
Cd2 N1A C7A C8A -20.9(3) . . . . ?
N1A C7A C8A C21A -34.6(3) . . . . ?
N1A C7A C8A C9A 144.3(2) . . . . ?
C21A C8A C9A C14A 2.2(3) . . . . ?
C7A C8A C9A C14A -176.8(2) . . . . ?
C21A C8A C9A C10A 179.6(2) . . . . ?
C7A C8A C9A C10A 0.6(3) . . . . ?
C8A C9A C10A C11A -179.2(2) . . . . ?
C14A C9A C10A C11A -1.7(3) . . . . ?
C9A C10A C11A C12A 1.2(4) . . . . ?
C10A C11A C12A C13A 0.3(4) . . . . ?
C11A C12A C13A C14A -1.1(4) . . . . ?
C12A C13A C14A C15A 178.5(2) . . . . ?
C12A C13A C14A C9A 0.5(3) . . . . ?
C8A C9A C14A C15A 0.4(3) . . . . ?
C10A C9A C14A C15A -177.1(2) . . . . ?
C8A C9A C14A C13A 178.4(2) . . . . ?
C10A C9A C14A C13A 0.9(3) . . . . ?
C13A C14A C15A C16A -179.5(2) . . . . ?
C9A C14A C15A C16A -1.5(3) . . . . ?
C14A C15A C16A C17A -179.1(2) . . . . ?
C14A C15A C16A C21A 0.0(3) . . . . ?
C15A C16A C17A C18A 176.8(2) . . . . ?
C21A C16A C17A C18A -2.3(3) . . . . ?
C16A C17A C18A C19A -1.6(4) . . . . ?
C17A C18A C19A C20A 2.4(4) . . . . ?
C18A C19A C20A C21A 0.7(4) . . . . ?
C9A C8A C21A C20A 172.7(2) . . . . ?
C7A C8A C21A C20A -8.4(3) . . . . ?
C9A C8A C21A C16A -3.7(3) . . . . ?
C7A C8A C21A C16A 175.2(2) . . . . ?
C19A C20A C21A C8A 179.1(2) . . . . ?
C19A C20A C21A C16A -4.5(3) . . . . ?
C15A C16A C21A C8A 2.7(3) . . . . ?
C17A C16A C21A C8A -178.3(2) . . . . ?
C15A C16A C21A C20A -173.9(2) . . . . ?
C17A C16A C21A C20A 5.2(3) . . . . ?

_refine_diff_density_max         0.783
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.075




