# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_j1
_database_code_depnum_ccdc_archive 'CCDC 2174878'
loop_
_audit_author_name
_audit_author_address
'M. K. Bharty'
;Banaras Hindu University
India
;
_audit_update_record             
;
2022-05-25 deposited with the CCDC.	2024-06-28 downloaded from the CCDC.
;
_audit_creation_date             2022-05-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H48 N4 S8 Zn2'
_chemical_formula_sum            'C28 H48 N4 S8 Zn2'
_chemical_formula_weight         827.92
_chemical_melting_point          ?
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'
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 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.9691(3)
_cell_length_b                   10.4960(3)
_cell_length_c                   16.1832(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.751(4)
_cell_angle_gamma                90.00
_cell_volume                     1817.25(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4369
_cell_measurement_temperature    290.0
_cell_measurement_theta_max      26.0740
_cell_measurement_theta_min      2.8150
_exptl_absorpt_coefficient_mu    1.806
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.35c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21255
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.79
_diffrn_reflns_theta_min         2.58
_diffrn_ambient_temperature      290.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00 118.20   0.30   10.00    --   29.89  54.00-150.00  624
  2  ω    -69.00 118.20   0.30   10.00    --   29.89  54.00  90.00  624
  3  ω    -69.00  22.20   0.30   10.00    --   29.89  54.00 -30.00  304
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0200496000
_diffrn_orient_matrix_UB_12      0.0415543000
_diffrn_orient_matrix_UB_13      -0.0349529000
_diffrn_orient_matrix_UB_21      -0.0281419000
_diffrn_orient_matrix_UB_22      0.0404234000
_diffrn_orient_matrix_UB_23      0.0255962000
_diffrn_orient_matrix_UB_31      0.0565489000
_diffrn_orient_matrix_UB_32      0.0347590000
_diffrn_orient_matrix_UB_33      0.0119702000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4233
_reflns_number_total             6256
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXH-1997  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.803
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         6256
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0496
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0776P)²+0.7084P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1330
_refine_ls_wR_factor_ref         0.1583
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C7(H7A,H7B), C14(H14A,H14B), C11(H11A,H11B),
 C2(H2A,H2B), C12(H12A,H12B), C6(H6A,H6B), C13(H13A,H13B), C3(H3A,H3B), C5(H5A,
 H5B), C4(H4A,H4B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.62761(3) 0.57821(3) 0.46662(2) 0.05024(12) Uani 1 1 d . . .
S4 S 0.44367(7) 0.55006(6) 0.65330(4) 0.04930(17) Uani 1 1 d . . .
S3 S 0.44510(6) 0.67966(6) 0.48959(4) 0.04839(16) Uani 1 1 d . . .
S2 S 0.80888(7) 0.54907(7) 0.57244(5) 0.05318(18) Uani 1 1 d . . .
S1 S 0.77669(8) 0.73315(8) 0.43214(5) 0.0604(2) Uani 1 1 d . . .
N2 N 0.5092(2) 0.7914(2) 0.64251(14) 0.0477(5) Uani 1 1 d . . .
N1 N 0.9963(2) 0.6862(2) 0.53868(15) 0.0532(5) Uani 1 1 d . . .
C8 C 0.4727(2) 0.6846(2) 0.60057(16) 0.0415(5) Uani 1 1 d . . .
C1 C 0.8757(2) 0.6615(3) 0.51687(16) 0.0462(5) Uani 1 1 d . . .
C9 C 0.5381(3) 0.7948(3) 0.73588(18) 0.0537(6) Uani 1 1 d . . .
H9A H 0.4821 0.7380 0.7569 0.064 Uiso 1 1 calc R . .
H9B H 0.5254 0.8804 0.7550 0.064 Uiso 1 1 calc R . .
C10 C 0.6734(3) 0.7541(3) 0.7714(2) 0.0603(7) Uani 1 1 d . . .
H10A H 0.6843 0.7404 0.8319 0.072 Uiso 1 1 calc R . .
H10B H 0.6870 0.6730 0.7462 0.072 Uiso 1 1 calc R . .
C7 C 1.0813(3) 0.6186(4) 0.6083(2) 0.0642(8) Uani 1 1 d . . .
H7A H 1.1631 0.6110 0.5951 0.077 Uiso 1 1 calc R . .
H7B H 1.0497 0.5333 0.6134 0.077 Uiso 1 1 calc R . .
C14 C 0.5283(4) 0.9118(3) 0.5993(2) 0.0687(9) Uani 1 1 d . . .
H14A H 0.4575 0.9673 0.5989 0.082 Uiso 1 1 calc R . .
H14B H 0.5298 0.8928 0.5409 0.082 Uiso 1 1 calc R . .
C11 C 0.7730(3) 0.8461(4) 0.7574(2) 0.0702(9) Uani 1 1 d . . .
H11A H 0.7763 0.9159 0.7971 0.084 Uiso 1 1 calc R . .
H11B H 0.8529 0.8025 0.7722 0.084 Uiso 1 1 calc R . .
C2 C 1.0544(4) 0.7806(4) 0.4915(2) 0.0767(10) Uani 1 1 d . . .
H2A H 0.9884 0.8311 0.4567 0.092 Uiso 1 1 calc R . .
H2B H 1.0962 0.7350 0.4536 0.092 Uiso 1 1 calc R . .
C12 C 0.7605(4) 0.9024(4) 0.6703(3) 0.0732(9) Uani 1 1 d . . .
H12A H 0.8337 0.9544 0.6704 0.088 Uiso 1 1 calc R . .
H12B H 0.7606 0.8333 0.6305 0.088 Uiso 1 1 calc R . .
C6 C 1.0937(4) 0.6883(4) 0.6924(2) 0.0724(9) Uani 1 1 d . . .
H6A H 1.0107 0.7025 0.7022 0.087 Uiso 1 1 calc R . .
H6B H 1.1381 0.6336 0.7374 0.087 Uiso 1 1 calc R . .
C13 C 0.6462(4) 0.9822(4) 0.6389(3) 0.0797(11) Uani 1 1 d . . .
H13A H 0.6643 1.0421 0.5975 0.096 Uiso 1 1 calc R . .
H13B H 0.6304 1.0315 0.6861 0.096 Uiso 1 1 calc R . .
C3 C 1.1455(5) 0.8684(5) 0.5438(3) 0.0895(12) Uani 1 1 d . . .
H3A H 1.2274 0.8297 0.5506 0.107 Uiso 1 1 calc R . .
H3B H 1.1465 0.9457 0.5111 0.107 Uiso 1 1 calc R . .
C5 C 1.1606(5) 0.8144(4) 0.6980(3) 0.0987(15) Uani 1 1 d . . .
H5A H 1.1473 0.8572 0.7484 0.118 Uiso 1 1 calc R . .
H5B H 1.2493 0.7962 0.7075 0.118 Uiso 1 1 calc R . .
C4 C 1.1312(6) 0.9065(5) 0.6281(3) 0.0989(15) Uani 1 1 d . . .
H4A H 1.0452 0.9332 0.6229 0.119 Uiso 1 1 calc R . .
H4B H 1.1832 0.9810 0.6447 0.119 Uiso 1 1 calc R . .


_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 S4 2.3495(8) 3_666 ?
Zn1 S3 2.3683(8) . ?
Zn1 S2 2.3403(8) . ?
Zn1 S1 2.4561(8) . ?
S4 Zn1 2.3495(8) 3_666 ?
S4 C8 1.716(2) . ?
S3 C8 1.755(3) . ?
S2 C1 1.740(3) . ?
S1 C1 1.723(3) . ?
N2 C8 1.326(3) . ?
N2 C9 1.474(4) . ?
N2 C14 1.481(4) . ?
N1 C1 1.317(3) . ?
N1 C7 1.476(4) . ?
N1 C2 1.478(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.529(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.513(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C6 1.524(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C13 1.504(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.507(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.480(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.501(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C5 1.507(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.464(6) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C4 1.468(7) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?

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
S4 Zn1 S3 104.39(3) 3_666 . ?
S4 Zn1 S1 107.98(3) 3_666 . ?
S3 Zn1 S1 111.48(3) . . ?
S2 Zn1 S4 127.13(3) . 3_666 ?
S2 Zn1 S3 123.71(3) . . ?
S2 Zn1 S1 75.64(3) . . ?
C8 S4 Zn1 97.21(9) . 3_666 ?
C8 S3 Zn1 102.32(8) . . ?
C1 S2 Zn1 85.41(9) . . ?
C1 S1 Zn1 82.21(9) . . ?
C8 N2 C9 121.1(2) . . ?
C8 N2 C14 122.5(2) . . ?
C9 N2 C14 116.3(2) . . ?
C1 N1 C7 122.5(3) . . ?
C1 N1 C2 121.0(3) . . ?
C7 N1 C2 116.4(3) . . ?
S4 C8 S3 118.38(14) . . ?
N2 C8 S4 120.6(2) . . ?
N2 C8 S3 120.90(19) . . ?
S1 C1 S2 116.35(15) . . ?
N1 C1 S2 120.5(2) . . ?
N1 C1 S1 123.1(2) . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
N2 C9 C10 110.5(2) . . ?
H9A C9 H9B 108.1 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C9 C10 H10A 108.3 . . ?
C9 C10 H10B 108.3 . . ?
H10A C10 H10B 107.4 . . ?
C11 C10 C9 116.0(3) . . ?
C11 C10 H10A 108.3 . . ?
C11 C10 H10B 108.3 . . ?
N1 C7 H7A 109.3 . . ?
N1 C7 H7B 109.3 . . ?
N1 C7 C6 111.6(3) . . ?
H7A C7 H7B 108.0 . . ?
C6 C7 H7A 109.3 . . ?
C6 C7 H7B 109.3 . . ?
N2 C14 H14A 108.6 . . ?
N2 C14 H14B 108.6 . . ?
N2 C14 C13 114.6(3) . . ?
H14A C14 H14B 107.6 . . ?
C13 C14 H14A 108.6 . . ?
C13 C14 H14B 108.6 . . ?
C10 C11 H11A 107.8 . . ?
C10 C11 H11B 107.8 . . ?
H11A C11 H11B 107.1 . . ?
C12 C11 C10 118.1(3) . . ?
C12 C11 H11A 107.8 . . ?
C12 C11 H11B 107.8 . . ?
N1 C2 H2A 108.3 . . ?
N1 C2 H2B 108.3 . . ?
N1 C2 C3 115.8(3) . . ?
H2A C2 H2B 107.4 . . ?
C3 C2 H2A 108.3 . . ?
C3 C2 H2B 108.3 . . ?
C11 C12 H12A 108.4 . . ?
C11 C12 H12B 108.4 . . ?
H12A C12 H12B 107.4 . . ?
C13 C12 C11 115.6(3) . . ?
C13 C12 H12A 108.4 . . ?
C13 C12 H12B 108.4 . . ?
C7 C6 H6A 108.5 . . ?
C7 C6 H6B 108.5 . . ?
H6A C6 H6B 107.5 . . ?
C5 C6 C7 114.9(3) . . ?
C5 C6 H6A 108.5 . . ?
C5 C6 H6B 108.5 . . ?
C14 C13 H13A 108.2 . . ?
C14 C13 H13B 108.2 . . ?
C12 C13 C14 116.4(3) . . ?
C12 C13 H13A 108.2 . . ?
C12 C13 H13B 108.2 . . ?
H13A C13 H13B 107.3 . . ?
C2 C3 H3A 107.2 . . ?
C2 C3 H3B 107.2 . . ?
H3A C3 H3B 106.9 . . ?
C4 C3 C2 120.4(4) . . ?
C4 C3 H3A 107.2 . . ?
C4 C3 H3B 107.2 . . ?
C6 C5 H5A 107.1 . . ?
C6 C5 H5B 107.1 . . ?
H5A C5 H5B 106.8 . . ?
C4 C5 C6 120.7(4) . . ?
C4 C5 H5A 107.1 . . ?
C4 C5 H5B 107.1 . . ?
C3 C4 C5 119.2(4) . . ?
C3 C4 H4A 107.5 . . ?
C3 C4 H4B 107.5 . . ?
C5 C4 H4A 107.5 . . ?
C5 C4 H4B 107.5 . . ?
H4A C4 H4B 107.0 . . ?

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
Zn1 S4 C8 S3 -0.95(15) 3_666 . . . ?
Zn1 S4 C8 N2 175.82(19) 3_666 . . . ?
Zn1 S3 C8 S4 -80.79(14) . . . . ?
Zn1 S3 C8 N2 102.4(2) . . . . ?
Zn1 S2 C1 S1 5.91(14) . . . . ?
Zn1 S2 C1 N1 -172.6(2) . . . . ?
Zn1 S1 C1 S2 -5.67(13) . . . . ?
Zn1 S1 C1 N1 172.8(2) . . . . ?
S4 Zn1 S3 C8 143.44(8) 3_666 . . . ?
S4 Zn1 S2 C1 98.04(9) 3_666 . . . ?
S4 Zn1 S1 C1 -121.00(9) 3_666 . . . ?
S3 Zn1 S2 C1 -110.31(9) . . . . ?
S3 Zn1 S1 C1 124.89(9) . . . . ?
S2 Zn1 S3 C8 -13.55(9) . . . . ?
S2 Zn1 S1 C1 3.90(9) . . . . ?
S1 Zn1 S3 C8 -100.24(9) . . . . ?
S1 Zn1 S2 C1 -3.83(9) . . . . ?
N2 C9 C10 C11 69.6(3) . . . . ?
N2 C14 C13 C12 39.7(5) . . . . ?
N1 C7 C6 C5 -68.1(4) . . . . ?
N1 C2 C3 C4 -31.0(7) . . . . ?
C8 N2 C9 C10 85.2(3) . . . . ?
C8 N2 C14 C13 -135.2(3) . . . . ?
C1 N1 C7 C6 -91.7(4) . . . . ?
C1 N1 C2 C3 136.9(4) . . . . ?
C9 N2 C8 S4 6.2(3) . . . . ?
C9 N2 C8 S3 -177.12(19) . . . . ?
C9 N2 C14 C13 42.3(4) . . . . ?
C9 C10 C11 C12 -46.2(4) . . . . ?
C10 C11 C12 C13 61.9(5) . . . . ?
C7 N1 C1 S2 2.1(4) . . . . ?
C7 N1 C1 S1 -176.3(2) . . . . ?
C7 N1 C2 C3 -45.6(5) . . . . ?
C7 C6 C5 C4 45.4(6) . . . . ?
C14 N2 C8 S4 -176.4(2) . . . . ?
C14 N2 C8 S3 0.3(4) . . . . ?
C14 N2 C9 C10 -92.3(3) . . . . ?
C11 C12 C13 C14 -83.3(5) . . . . ?
C2 N1 C1 S2 179.4(2) . . . . ?
C2 N1 C1 S1 1.0(4) . . . . ?
C2 N1 C7 C6 90.9(4) . . . . ?
C2 C3 C4 C5 73.8(7) . . . . ?
C6 C5 C4 C3 -58.3(7) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.359
_oxdiff_exptl_absorpt_empirical_full_min 0.861
####################################################################### 
# 
# 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_j2
_database_code_depnum_ccdc_archive 'CCDC 2174879'
loop_
_audit_author_name
_audit_author_address
'Manoj Kumar Bharty'
;Banaras Hindu University, Institute of Science
India
;
_audit_update_record             
;
2024-06-25 deposited with the CCDC.	2024-06-28 downloaded from the CCDC.
;
_audit_creation_date             2024-05-21
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2024.05.14 svn.rc2abdb5a for OlexSys, GUI svn.r6697)
;
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C14 H24 Cu N2 S4'
_chemical_formula_sum            'C14 H24 Cu N2 S4'
_chemical_formula_weight         412.170
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Cu 0.32831 1.27084 13.33800 7.16760 5.61580 1.67350 3.58280 0.24700 11.39660
64.81260 1.19100 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
S 0.12485 0.12449 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   6.6607(2)
_cell_length_b                   9.1275(3)
_cell_length_c                   14.8250(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.119(3)
_cell_angle_gamma                90
_cell_volume                     887.27(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4848
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      32.2950
_cell_measurement_theta_min      3.5520
_exptl_absorpt_coefficient_mu    1.696
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.35c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic dark blue'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             431.859
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_unetI/netI     0.0175
_diffrn_reflns_Laue_measured_fraction_full 0.9942
_diffrn_reflns_Laue_measured_fraction_max 0.9349
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10868
_diffrn_reflns_point_group_measured_fraction_full 0.9942
_diffrn_reflns_point_group_measured_fraction_max 0.9349
_diffrn_reflns_theta_full        25.0000
_diffrn_reflns_theta_max         32.74
_diffrn_reflns_theta_min         2.63
_diffrn_ambient_temperature      290(2)
_diffrn_measured_fraction_theta_full 0.9942
_diffrn_measured_fraction_theta_max 0.9349
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00 118.20   0.30   10.00    --   29.89  54.00 -30.00  624
  2  ω    -69.00 118.20   0.30   10.00    --   29.89  54.00-120.00  624
  3  ω     59.00 113.00   0.30   10.00    --   29.89  54.00-120.00  180
  4  ω    -69.00   3.00   0.30   10.00    --   29.89  54.00 -30.00  240
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              8
_reflns_limit_h_min              -9
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                2669
_reflns_number_total             3058
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.3424
_refine_diff_density_min         -0.3407
_refine_diff_density_rms         0.0620
_refine_ls_d_res_high            0.6571
_refine_ls_d_res_low             7.7387
_refine_ls_extinction_coef       0.024(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0385
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    18
_refine_ls_number_parameters     98
_refine_ls_number_reflns         3058
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0314
_refine_ls_restrained_S_all      1.0385
_refine_ls_shift/su_max          -0.0007
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0517P)²+0.1605P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.0919
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2a,H2b), C7(H7a,H7b), C3(H3a,H3b), C5(H5a,H5b), C4(H4a,H4b), C6(H6a,H6b)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cu1 Cu 0.5 0.5 0.5 0.04306(10) Uani 1.000000 2 S T P
S1 S 0.44586(6) 0.33282(5) 0.60832(3) 0.05214(12) Uani 1.000000 1 . . .
S2 S 0.82436(6) 0.46704(5) 0.58354(3) 0.04933(11) Uani 1.000000 1 . . .
N1 N 0.79413(17) 0.29663(14) 0.72892(8) 0.0427(2) Uani 1.000000 1 . . .
C1 C 0.7023(2) 0.35637(14) 0.65136(9) 0.0400(3) Uani 1.000000 1 . . .
C2 C 0.6789(2) 0.20950(18) 0.78674(12) 0.0527(4) Uani 1.000000 1 . . .
H2a H 0.5792(2) 0.14939(18) 0.74778(12) 0.0632(4) Uiso 1.000000 1 R . .
H2b H 0.7719(2) 0.14468(18) 0.82562(12) 0.0632(4) Uiso 1.000000 1 R . .
C7 C 1.0095(2) 0.3240(2) 0.76729(11) 0.0504(3) Uani 1.000000 1 . . .
H7a H 1.0787(2) 0.2305(2) 0.77891(11) 0.0605(4) Uiso 1.000000 1 R . .
H7b H 1.0716(2) 0.3755(2) 0.72199(11) 0.0605(4) Uiso 1.000000 1 R . .
C3 C 0.5705(2) 0.3065(2) 0.84625(12) 0.0549(4) Uani 1.000000 1 . . .
H3a H 0.4788(2) 0.3712(2) 0.80659(12) 0.0659(5) Uiso 1.000000 1 R . .
H3b H 0.4878(2) 0.2448(2) 0.87842(12) 0.0659(5) Uiso 1.000000 1 R . .
C5 C 0.8610(3) 0.49439(17) 0.87845(13) 0.0524(4) Uani 1.000000 1 . . .
H5a H 0.7913(3) 0.54292(17) 0.82357(13) 0.0629(4) Uiso 1.000000 1 R . .
H5b H 0.9099(3) 0.56976(17) 0.92305(13) 0.0629(4) Uiso 1.000000 1 R . .
C4 C 0.7086(3) 0.3995(3) 0.91638(12) 0.0651(5) Uani 1.000000 1 . . .
H4a H 0.6237(3) 0.4625(3) 0.94670(12) 0.0781(5) Uiso 1.000000 1 R . .
H4b H 0.7830(3) 0.3350(3) 0.96251(12) 0.0781(5) Uiso 1.000000 1 R . .
C6 C 1.0434(2) 0.4122(3) 0.85516(15) 0.0672(5) Uani 1.000000 1 . . .
H6a H 1.0929(2) 0.3462(3) 0.90543(15) 0.0807(6) Uiso 1.000000 1 R . .
H6b H 1.1508(2) 0.4827(3) 0.85188(15) 0.0807(6) Uiso 1.000000 1 R . .


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
Cu1 S1 2.2893(4) 3_666 y
Cu1 S1 2.2893(4) . y
Cu1 S2 2.3134(4) . y
Cu1 S2 2.3134(4) 3_666 y
S1 C1 1.7284(14) . ?
S2 C1 1.7263(14) . ?
N1 C1 1.3216(18) . ?
N1 C2 1.4790(19) . ?
N1 C7 1.4688(18) . ?
C2 H2a 0.9700 . ?
C2 H2b 0.9700 . ?
C2 C3 1.519(2) . ?
C7 H7a 0.9700 . ?
C7 H7b 0.9700 . ?
C7 C6 1.514(2) . ?
C3 H3a 0.9700 . ?
C3 H3b 0.9700 . ?
C3 C4 1.520(3) . ?
C5 H5a 0.9700 . ?
C5 H5b 0.9700 . ?
C5 C4 1.516(3) . ?
C5 C6 1.518(2) . ?
C4 H4a 0.9700 . ?
C4 H4b 0.9700 . ?
C6 H6a 0.9700 . ?
C6 H6b 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Cu1 S1 180.0 . 3_666 y
S2 Cu1 S1 77.597(13) . . y
S2 Cu1 S1 102.403(13) . 3_666 y
S2 Cu1 S1 77.597(13) 3_666 3_666 y
S2 Cu1 S1 102.403(13) 3_666 . y
S2 Cu1 S2 180.0 . 3_666 y
C1 S1 Cu1 84.77(5) . 3_666 ?
C1 S2 Cu1 84.07(5) . 3_666 ?
C2 N1 C1 121.20(12) . . ?
C7 N1 C1 122.57(12) . . ?
C7 N1 C2 115.97(12) . . ?
S2 C1 S1 113.19(8) . . ?
N1 C1 S1 123.11(10) . . ?
N1 C1 S2 123.69(10) . . ?
H2a C2 N1 109.26(9) . . ?
H2b C2 N1 109.26(8) . . ?
H2b C2 H2a 107.9 . . ?
C3 C2 N1 111.78(13) . . ?
C3 C2 H2a 109.26(9) . . ?
C3 C2 H2b 109.26(9) . . ?
H7a C7 N1 108.69(8) . . ?
H7b C7 N1 108.69(8) . . ?
H7b C7 H7a 107.6 . . ?
C6 C7 N1 114.28(12) . . ?
C6 C7 H7a 108.69(11) . . ?
C6 C7 H7b 108.69(11) . . ?
H3a C3 C2 108.41(9) . . ?
H3b C3 C2 108.41(8) . . ?
H3b C3 H3a 107.5 . . ?
C4 C3 C2 115.49(14) . . ?
C4 C3 H3a 108.41(11) . . ?
C4 C3 H3b 108.41(9) . . ?
H5b C5 H5a 107.6 . . ?
C4 C5 H5a 108.60(11) . . ?
C4 C5 H5b 108.60(10) . . ?
C6 C5 H5a 108.60(11) . . ?
C6 C5 H5b 108.60(10) . . ?
C6 C5 C4 114.64(16) . . ?
C5 C4 C3 115.43(14) . . ?
H4a C4 C3 108.42(10) . . ?
H4a C4 C5 108.42(10) . . ?
H4b C4 C3 108.42(11) . . ?
H4b C4 C5 108.42(11) . . ?
H4b C4 H4a 107.5 . . ?
C5 C6 C7 117.01(15) . . ?
H6a C6 C7 108.04(11) . . ?
H6a C6 C5 108.04(12) . . ?
H6b C6 C7 108.04(10) . . ?
H6b C6 C5 108.04(11) . . ?
H6b C6 H6a 107.3 . . ?

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
S1 C1 N1 C2 -2.71(15) . . . . ?
S1 C1 N1 C7 -176.58(11) . . . . ?
S2 C1 N1 C2 176.53(12) . . . . ?
S2 C1 N1 C7 2.65(15) . . . . ?
N1 C2 C3 C4 -63.29(15) . . . . ?
N1 C7 C6 C5 -15.93(16) . . . . ?
C2 C3 C4 C5 53.51(16) . . . . ?
C7 C6 C5 C4 77.0(2) . . . . ?
C3 C4 C5 C6 -76.03(19) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.285
_oxdiff_exptl_absorpt_empirical_full_min 0.880
####################################################################### 
# 
# 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_j6
_database_code_depnum_ccdc_archive 'CCDC 2183371'
loop_
_audit_author_name
_audit_author_address
'Manoj Kumar Bharty'
;Banaras Hindu University, Institute of Science
India
;
_audit_update_record             
;
2024-06-25 deposited with the CCDC.	2024-06-28 downloaded from the CCDC.
;
_audit_creation_date             2024-05-21
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2024.05.14 svn.rc2abdb5a for OlexSys, GUI svn.r6697)
;
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C13 H17 Hg N S2'
_chemical_formula_sum            'C13 H17 Hg N S2'
_chemical_formula_weight         452.019
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Hg -2.29875 9.25968 20.68090 19.04170 21.65750 5.96760 0.54500 8.44840 1.57290
38.32460 12.60890 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
S 0.12485 0.12449 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   11.9602(3)
_cell_length_b                   12.6535(4)
_cell_length_c                   9.3035(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.787(2)
_cell_angle_gamma                90
_cell_volume                     1406.31(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5492
_cell_measurement_temperature    290.0
_cell_measurement_theta_max      25.0350
_cell_measurement_theta_min      3.1510
_exptl_absorpt_coefficient_mu    11.221
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36521
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.7f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.135
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             850.318
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 0.9988
_diffrn_reflns_Laue_measured_fraction_max 0.9988
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10072
_diffrn_reflns_point_group_measured_fraction_full 0.9988
_diffrn_reflns_point_group_measured_fraction_max 0.9988
_diffrn_reflns_theta_full        25.0000
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.72
_diffrn_ambient_temperature      290.00
_diffrn_measured_fraction_theta_full 0.9988
_diffrn_measured_fraction_theta_max 0.9988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00 118.20   0.30   10.00    --   29.89  54.00-180.00  624
  2  ω    -69.00 118.20   0.30   10.00    --   29.89  54.00  30.00  624
  3  ω    -69.00  17.10   0.30   10.00    --   29.89  54.00 -60.00  287
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              11
_reflns_limit_l_min              0
_reflns_number_gt                2329
_reflns_number_total             2487
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.39.7f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.4504
_refine_diff_density_min         -1.8598
_refine_diff_density_rms         0.1533
_refine_ls_d_res_high            0.8392
_refine_ls_d_res_low             7.4898
_refine_ls_extinction_coef       0.0048(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0345
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    28
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2487
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0296
_refine_ls_restrained_S_all      1.0345
_refine_ls_shift/su_max          -0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0560P)²+0.8993P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0784
_refine_ls_wR_factor_ref         0.0804
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Fixed Sof: Hg1A(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C7(H7a,H7b), C6(H6a,H6b), C2(H2a,H2b), C3(H3a,H3b), C4(H4a,H4b), C5(H5a,H5b)
3.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C13(H13), C12(H12), C11(H11)
;
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_refinement_flags_posn
S2 S 0.40811(9) 0.29781(9) 0.41798(12) 0.0343(3) Uani 1.000000 .
S1 S 0.32696(11) 0.49191(10) 0.56217(13) 0.0369(3) Uani 1.000000 .
N1 N 0.2254(3) 0.4019(3) 0.3311(4) 0.0274(8) Uani 1.000000 .
C8 C 0.6149(4) 0.3774(4) 0.8136(5) 0.0321(10) Uani 1.000000 .
C1 C 0.3098(3) 0.3996(3) 0.4291(4) 0.0269(9) Uani 1.000000 .
C9 C 0.6094(4) 0.4737(4) 0.8848(5) 0.0387(11) Uani 1.000000 .
H9 H 0.5644(4) 0.5274(4) 0.8453(5) 0.0464(13) Uiso 1.000000 R
C7 C 0.2112(4) 0.3186(4) 0.2205(5) 0.0349(10) Uani 1.000000 .
H7a H 0.1741(4) 0.3482(4) 0.1346(5) 0.0419(12) Uiso 1.000000 R
H7b H 0.2842(4) 0.2932(4) 0.1952(5) 0.0419(12) Uiso 1.000000 R
C10 C 0.6698(4) 0.4912(4) 1.0136(6) 0.0451(12) Uani 1.000000 .
H10 H 0.6646(4) 0.5559(4) 1.0602(6) 0.0542(15) Uiso 1.000000 R
C13 C 0.6839(4) 0.2982(4) 0.8765(5) 0.0371(11) Uani 1.000000 .
H13 H 0.6890(4) 0.2329(4) 0.8314(5) 0.0445(13) Uiso 1.000000 R
C12 C 0.7439(4) 0.3165(5) 1.0045(5) 0.0451(12) Uani 1.000000 .
H12 H 0.7891(4) 0.2634(5) 1.0448(5) 0.0541(15) Uiso 1.000000 R
C6 C 0.1427(4) 0.2266(4) 0.2739(6) 0.0432(12) Uani 1.000000 .
H6a H 0.1513(4) 0.1671(4) 0.2096(6) 0.0518(15) Uiso 1.000000 R
H6b H 0.1731(4) 0.2059(4) 0.3682(6) 0.0518(15) Uiso 1.000000 R
C2 C 0.1410(4) 0.4870(4) 0.3268(6) 0.0427(12) Uani 1.000000 .
H2a H 0.1431(4) 0.5220(4) 0.4197(6) 0.0513(14) Uiso 1.000000 R
H2b H 0.1611(4) 0.5389(4) 0.2558(6) 0.0513(14) Uiso 1.000000 R
C11 C 0.7376(4) 0.4124(5) 1.0730(6) 0.0481(13) Uani 1.000000 .
H11 H 0.7788(4) 0.4243(5) 1.1588(6) 0.0577(16) Uiso 1.000000 R
C3 C 0.0226(4) 0.4499(4) 0.2911(6) 0.0418(12) Uani 1.000000 .
H3a H -0.0285(4) 0.5054(4) 0.3175(6) 0.0502(14) Uiso 1.000000 R
H3b H 0.0135(4) 0.4405(4) 0.1877(6) 0.0502(14) Uiso 1.000000 R
C4 C -0.0117(5) 0.3489(4) 0.3627(7) 0.0456(16) Uani 1.000000 .
H4a H 0.0234(5) 0.3466(4) 0.4588(7) 0.0548(19) Uiso 1.000000 R
H4b H -0.0921(5) 0.3503(4) 0.3725(7) 0.0548(19) Uiso 1.000000 R
C5 C 0.0180(5) 0.2490(5) 0.2843(7) 0.0529(15) Uani 1.000000 .
H5a H -0.0158(5) 0.2526(5) 0.1875(7) 0.0635(18) Uiso 1.000000 R
H5b H -0.0157(5) 0.1897(5) 0.3322(7) 0.0635(18) Uiso 1.000000 R
Hg1 Hg 0.52056(4) 0.35194(4) 0.62511(5) 0.03723(14) Uani 1.000000 .

loop_
_atom_site_anharm_GC_C_label
_atom_site_anharm_GC_C_111
_atom_site_anharm_GC_C_112
_atom_site_anharm_GC_C_113
_atom_site_anharm_GC_C_122
_atom_site_anharm_GC_C_123
_atom_site_anharm_GC_C_133
_atom_site_anharm_GC_C_222
_atom_site_anharm_GC_C_223
_atom_site_anharm_GC_C_233
_atom_site_anharm_GC_C_333
Hg1 -0.00000010(5) 0.00000029(3) 0.00000011(3) -0.00000039(3) -0.00000025(2)
-0.00000014(4) 0.00000040(5) 0.00000020(3) 0.00000008(4) -0.00000012(11)


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
S2 C1 1.750(4) . ?
S2 Hg1 2.3956(12) . y
S1 C1 1.707(4) . ?
S1 Hg1 2.9512(14) . y
N1 C1 1.327(5) . ?
N1 C7 1.477(6) . ?
N1 C2 1.476(6) . ?
C8 C9 1.390(7) . ?
C8 C13 1.408(7) . ?
C8 Hg1 2.064(4) . y
C9 H9 0.9300 . ?
C9 C10 1.387(7) . ?
C7 H7a 0.9700 . ?
C7 H7b 0.9700 . ?
C7 C6 1.521(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.383(8) . ?
C13 H13 0.9300 . ?
C13 C12 1.380(7) . ?
C12 H12 0.9300 . ?
C12 C11 1.375(8) . ?
C6 H6a 0.9700 . ?
C6 H6b 0.9700 . ?
C6 C5 1.526(8) . ?
C2 H2a 0.9700 . ?
C2 H2b 0.9700 . ?
C2 C3 1.514(7) . ?
C11 H11 0.9300 . ?
C3 H3a 0.9700 . ?
C3 H3b 0.9700 . ?
C3 C4 1.507(7) . ?
C4 H4a 0.9700 . ?
C4 H4b 0.9700 . ?
C4 C5 1.510(8) . ?
C5 H5a 0.9700 . ?
C5 H5b 0.9700 . ?

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
Hg1 S2 C1 95.42(14) . . ?
Hg1 S1 C1 78.38(15) . . ?
C7 N1 C1 121.4(4) . . ?
C2 N1 C1 122.1(4) . . ?
C2 N1 C7 116.6(4) . . ?
C13 C8 C9 117.8(4) . . ?
Hg1 C8 C9 120.3(4) . . ?
Hg1 C8 C13 121.8(4) . . ?
S1 C1 S2 119.3(2) . . ?
N1 C1 S2 117.8(3) . . ?
N1 C1 S1 122.9(3) . . ?
H9 C9 C8 119.5(3) . . ?
C10 C9 C8 121.1(5) . . ?
C10 C9 H9 119.5(3) . . ?
H7a C7 N1 109.4(2) . . ?
H7b C7 N1 109.4(2) . . ?
H7b C7 H7a 108.0 . . ?
C6 C7 N1 111.4(4) . . ?
C6 C7 H7a 109.4(3) . . ?
C6 C7 H7b 109.4(3) . . ?
H10 C10 C9 119.9(3) . . ?
C11 C10 C9 120.1(5) . . ?
C11 C10 H10 119.9(3) . . ?
H13 C13 C8 119.7(3) . . ?
C12 C13 C8 120.6(5) . . ?
C12 C13 H13 119.7(3) . . ?
H12 C12 C13 119.7(3) . . ?
C11 C12 C13 120.7(5) . . ?
C11 C12 H12 119.7(3) . . ?
H6a C6 C7 108.5(3) . . ?
H6b C6 C7 108.5(3) . . ?
H6b C6 H6a 107.5 . . ?
C5 C6 C7 115.0(5) . . ?
C5 C6 H6a 108.5(3) . . ?
C5 C6 H6b 108.5(4) . . ?
H2a C2 N1 108.7(3) . . ?
H2b C2 N1 108.7(3) . . ?
H2b C2 H2a 107.6 . . ?
C3 C2 N1 114.3(4) . . ?
C3 C2 H2a 108.7(3) . . ?
C3 C2 H2b 108.7(3) . . ?
C12 C11 C10 119.7(5) . . ?
H11 C11 C10 120.2(3) . . ?
H11 C11 C12 120.2(3) . . ?
H3a C3 C2 108.3(3) . . ?
H3b C3 C2 108.3(3) . . ?
H3b C3 H3a 107.4 . . ?
C4 C3 C2 116.0(5) . . ?
C4 C3 H3a 108.3(3) . . ?
C4 C3 H3b 108.3(3) . . ?
H4a C4 C3 108.5(3) . . ?
H4b C4 C3 108.5(3) . . ?
H4b C4 H4a 107.5 . . ?
C5 C4 C3 114.9(5) . . ?
C5 C4 H4a 108.5(3) . . ?
C5 C4 H4b 108.5(3) . . ?
C4 C5 C6 116.1(5) . . ?
H5a C5 C6 108.3(3) . . ?
H5a C5 C4 108.3(3) . . ?
H5b C5 C6 108.3(3) . . ?
H5b C5 C4 108.3(3) . . ?
H5b C5 H5a 107.4 . . ?
S1 Hg1 S2 66.90(4) . . y
C8 Hg1 S2 172.07(14) . . y
C8 Hg1 S1 117.77(15) . . y

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
S2 C1 N1 C7 3.1(4) . . . . ?
S2 C1 N1 C2 -177.1(3) . . . . ?
S1 C1 N1 C7 -177.9(3) . . . . ?
S1 C1 N1 C2 1.9(5) . . . . ?
N1 C7 C6 C5 72.7(4) . . . . ?
N1 C2 C3 C4 41.8(5) . . . . ?
C8 C9 C10 C11 0.5(6) . . . . ?
C8 C13 C12 C11 -0.1(6) . . . . ?
C9 C10 C11 C12 -0.7(6) . . . . ?
C7 C6 C5 C4 -49.8(5) . . . . ?
C10 C11 C12 C13 0.5(6) . . . . ?
C6 C5 C4 C3 65.1(6) . . . . ?
C2 C3 C4 C5 -85.9(5) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.030
_oxdiff_exptl_absorpt_empirical_full_min 0.648
####################################################################### 
# 
# 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_j3
_database_code_depnum_ccdc_archive 'CCDC 2183370'
loop_
_audit_author_name
_audit_author_address
'Manoj Kumar Bharty'
;Banaras Hindu University, Institute of Science
India
;
_audit_update_record             
;
2024-06-25 deposited with the CCDC.	2024-06-28 downloaded from the CCDC.
;
_audit_creation_date             2024-05-21
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2024.05.14 svn.rc2abdb5a for OlexSys, GUI svn.r6697)
;
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C21 H35 Co1 N3 S6, 1[CH2Cl2]'
_chemical_formula_sum            'C22 H37 Cl2 Co1 N3 S6'
_chemical_formula_weight         665.794
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Co 0.35001 0.97719 12.28410 7.34090 4.00340 2.34880 4.27910 0.27840 13.53590
71.16920 1.01180 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
S 0.12485 0.12449 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   12.0012(12)
_cell_length_b                   15.8404(16)
_cell_length_c                   16.6915(16)
_cell_angle_alpha                90
_cell_angle_beta                 91.005(10)
_cell_angle_gamma                90
_cell_volume                     3172.6(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2599
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      21.8970
_cell_measurement_theta_min      2.8320
_exptl_absorpt_coefficient_mu    1.121
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54601
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.7f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic dark blue'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1394.063
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_Laue_measured_fraction_full 0.9924
_diffrn_reflns_Laue_measured_fraction_max 0.9924
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15246
_diffrn_reflns_point_group_measured_fraction_full 0.9924
_diffrn_reflns_point_group_measured_fraction_max 0.9924
_diffrn_reflns_theta_full        25.0515
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.57
_diffrn_ambient_temperature      290(2)
_diffrn_measured_fraction_theta_full 0.9924
_diffrn_measured_fraction_theta_max 0.9924
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00 118.20   0.30   15.00    --   29.89  54.00  30.00  624
  2  ω    -68.00  50.20   0.30   15.00    --   29.89  54.00  30.00  394
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -14
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              19
_reflns_limit_l_min              -10
_reflns_number_gt                3816
_reflns_number_total             5578
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.39.7f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.4632
_refine_diff_density_min         -0.4081
_refine_diff_density_rms         0.0828
_refine_ls_d_res_high            0.8392
_refine_ls_d_res_low             7.9202
_refine_ls_goodness_of_fit_ref   1.0836
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    105
_refine_ls_number_parameters     407
_refine_ls_number_reflns         5578
_refine_ls_number_restraints     522
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0525
_refine_ls_restrained_S_all      1.0327
_refine_ls_shift/su_max          -0.0010
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0900P)²+1.5013P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1470
_refine_ls_wR_factor_ref         0.1772
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
2. Rigid body (RIGU) restrains
 Co01, S007, S004, S006, S002, S005, S003, C8, C15, C7, N00B, N009, N00C, C14,
 C9, C16, C21, C1, C6, C13, C10, C17, C20, C2, C5, C12, C11, C18, C19, C3, C4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S005, Co01, S007, S004, S006, S002, S003, C8, C15, C7, N00B, N009, N00C, C14,
 C9, C16, C21, C1A, C6A, C13A, C10A, C17a, C20a, C2A, C5A, C12A, C11A, C18a,
 C19a, C3A, C4A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Fixed Sof: H14(0.5) H14c(0.5) H14d(0.5) H9aa(0.5) H9ab(0.5) H9bc(0.5)
 H9bd(0.5) H16(0.5) C1(0.5) H1a(0.5) H1b(0.5) C2(0.5) H2a(0.5) H2b(0.5) C3(0.5)
 H3a(0.5) H3b(0.5) C4(0.5) H4a(0.5) H4b(0.5) C5(0.5) H5a(0.5) H5b(0.5) C6(0.5)
 H6a(0.5) H6b(0.5) C1A(0.5) H1Aa(0.5) H1Ab(0.5) C2A(0.5) C3A(0.5) H3Aa(0.5)
 H3Ab(0.5) C4A(0.5) H4Aa(0.5) H4Ab(0.5) C10(0.5) H10a(0.5) H10b(0.5) C13(0.5)
 H13(0.5) C12(0.5) H12a(0.5) H12b(0.5) C11(0.5) H11a(0.5) H11b(0.5) C10A(0.5)
 H10c(0.5) H10d(0.5) C13A(0.5) H13c(0.5) H13d(0.5) C11A(0.5) H11c(0.5)
 C12A(0.5) H12c(0.5) C5A(0.5) H5Aa(0.5) H5Ab(0.5) C6A(0.5) H6Aa(0.5) H6Ab(0.5)
 H17c(0.5) H16a(0.5) H16b(0.5) H16c(0.5) H16d(0.5) H21a(0.5) H21b(0.5)
 H21c(0.5) H21d(0.5) C17(0.5) H17a(0.5) H17b(0.5) C18(0.5) H18a(0.5) H18b(0.5)
 C19(0.5) H19a(0.5) H19b(0.5) C20(0.5) H20a(0.5) H20b(0.5) C17a(0.5) H17c(0.5)
 H17d(0.5) C18a(0.5) H18c(0.5) H18d(0.5) C19a(0.5) H19c(0.5) H19d(0.5)
 C20a(0.5) H20c(0.5) H20d(0.5) H14a(0.5) H14b(0.5) H13a(0.5) H13b(0.5)
 H11c(0.5) H11d(0.5) H12c(0.5) H12d(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C14(H14c,H14d), C9(H9aa,H9ab), C9(H9bc,H9bd), C1(H1a,H1b), C2(H2a,H2b),
 C3(H3a,H3b), C4(H4a,H4b), C5(H5a,H5b), C6(H6a,H6b), C1A(H1Aa,H1Ab), C3A(H3Aa,
 H3Ab), C4A(H4Aa,H4Ab), C10(H10a,H10b), C12(H12a,H12b), C11(H11a,H11b),
 C10A(H10c,H10d), C13A(H13c,H13d), C5A(H5Aa,H5Ab), C6A(H6Aa,H6Ab), C16(H16a,
 H16b), C16(H16c,H16d), C21(H21a,H21b), C21(H21c,H21d), C17(H17a,H17b),
 C18(H18a,H18b), C19(H19a,H19b), C20(H20a,H20b), C17a(H17c,H17d), C18a(H18c,
 H18d), C19a(H19c,H19d), C20a(H20c,H20d), C14(H14a,H14b), C13(H13a,H13b),
 C11A(H11c,H11d), C12A(H12c,H12d)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Co01 Co 0.67461(5) 0.75082(3) 0.53296(3) 0.0586(3) Uani 1.000(3) . U . .
S002 S 0.64270(10) 0.87282(7) 0.60075(6) 0.0679(3) Uani 1.000000 . U . .
S003 S 0.49393(9) 0.70661(7) 0.52932(7) 0.0672(3) Uani 1.000000 . U . .
S004 S 0.65738(10) 0.84836(8) 0.43455(6) 0.0697(3) Uani 1.000000 . U . .
S005 S 0.86341(10) 0.76428(7) 0.53904(7) 0.0685(3) Uani 1.000000 . U . .
S006 S 0.72465(9) 0.67234(7) 0.64181(7) 0.0687(3) Uani 1.000000 . U . .
S007 S 0.67739(10) 0.64186(8) 0.44572(7) 0.0723(3) Uani 1.000000 . U . .
N00B N 0.4707(3) 0.5781(2) 0.4241(2) 0.0671(9) Uani 1.000000 . U . .
N00C N 0.9482(3) 0.6754(2) 0.6630(2) 0.0741(10) Uani 1.000000 . U . .
N009 N 0.6485(3) 1.0041(2) 0.4987(2) 0.0695(9) Uani 1.000000 . U . .
C8 C 0.5369(4) 0.6337(3) 0.4606(2) 0.0609(10) Uani 1.000000 . U . .
C15 C 0.6480(3) 0.9219(3) 0.5096(2) 0.0635(10) Uani 1.000000 . U . .
C7 C 0.8592(3) 0.6997(3) 0.6208(2) 0.0626(10) Uani 1.000000 . U . .
C14 C 0.3504(4) 0.5773(3) 0.4382(3) 0.0798(12) Uani 1.000000 . U . .
H14c H 0.3209(4) 0.5217(3) 0.4260(3) 0.0958(15) Uiso 0.500000 R . P 2
H14d H 0.3372(4) 0.5888(3) 0.4943(3) 0.0958(15) Uiso 0.500000 R . P 2
C9 C 0.5118(5) 0.5235(3) 0.3613(3) 0.0828(13) Uani 1.000000 . U . .
H9aa H 0.5875(5) 0.5062(3) 0.3742(3) 0.0993(16) Uiso 0.500000 R . P 1
H9ab H 0.4658(5) 0.4733(3) 0.3574(3) 0.0993(16) Uiso 0.500000 R . P 1
H9bc H 0.5926(5) 0.5233(3) 0.3639(3) 0.0993(16) Uiso 0.500000 R . P 2
H9bd H 0.4866(5) 0.4663(3) 0.3713(3) 0.0993(16) Uiso 0.500000 R . P 2
C16 C 0.6510(5) 1.0625(3) 0.5653(3) 0.0892(14) Uani 1.000000 . U . .
H16a H 0.6042(5) 1.0413(3) 0.6076(3) 0.1071(17) Uiso 0.500000 R . P 1
H16b H 0.6217(5) 1.1167(3) 0.5480(3) 0.1071(17) Uiso 0.500000 R . P 1
C21 C 0.6636(4) 1.0400(3) 0.4193(3) 0.0887(14) Uani 1.000000 . U . .
H21a H 0.6159(4) 1.0891(3) 0.4128(3) 0.1065(17) Uiso 0.500000 R . P 1
H21b H 0.6416(4) 0.9988(3) 0.3790(3) 0.1065(17) Uiso 0.500000 R . P 1
H21c H 0.6375(4) 1.0980(3) 0.4195(3) 0.1065(17) Uiso 0.500000 R . P 2
H21d H 0.6176(4) 1.0090(3) 0.3811(3) 0.1065(17) Uiso 0.500000 R . P 2
C1 C 1.0602(18) 0.7004(13) 0.6490(18) 0.077(4) Uani 0.500000 . U P 1
H1a H 1.0630(18) 0.7604(13) 0.6374(18) 0.092(5) Uiso 0.500000 R . P 1
H1b H 1.1060(18) 0.6897(13) 0.6964(18) 0.092(5) Uiso 0.500000 R . P 1
C2 C 1.1069(15) 0.6470(11) 0.5737(13) 0.087(4) Uani 0.500000 . U P 1
H2a H 1.0572(15) 0.6541(11) 0.5277(13) 0.104(5) Uiso 0.500000 R . P 1
H2b H 1.1798(15) 0.6680(11) 0.5594(13) 0.104(5) Uiso 0.500000 R . P 1
C3 C 1.115(2) 0.5486(10) 0.5965(16) 0.118(6) Uani 0.500000 . U P 1
H3a H 1.132(2) 0.5182(10) 0.5478(16) 0.141(7) Uiso 0.500000 R . P 1
H3b H 1.179(2) 0.5421(10) 0.6322(16) 0.141(7) Uiso 0.500000 R . P 1
C4 C 1.0237(17) 0.5063(9) 0.6330(10) 0.133(5) Uani 0.500000 . U P 1
H4a H 0.9579(17) 0.5153(9) 0.5995(10) 0.160(6) Uiso 0.500000 R . P 1
H4b H 1.0391(17) 0.4462(9) 0.6329(10) 0.160(6) Uiso 0.500000 R . P 1
C5 C 1.000(2) 0.5285(13) 0.7056(15) 0.120(7) Uani 0.500000 . U P 1
H5a H 1.069(2) 0.5241(13) 0.7363(15) 0.144(8) Uiso 0.500000 R . P 1
H5b H 0.951(2) 0.4848(13) 0.7258(15) 0.144(8) Uiso 0.500000 R . P 1
C6 C 0.940(2) 0.6251(13) 0.7332(15) 0.082(5) Uani 0.500000 . U P 1
H6a H 0.863(2) 0.6176(13) 0.7479(15) 0.099(6) Uiso 0.500000 R . P 1
H6b H 0.980(2) 0.6505(13) 0.7778(15) 0.099(6) Uiso 0.500000 R . P 1
C1A C 1.0625(19) 0.7088(17) 0.6320(19) 0.094(6) Uani 0.500000 . U P 2
H1Aa H 1.1025(19) 0.7343(17) 0.6769(19) 0.113(7) Uiso 0.500000 R . P 2
H1Ab H 1.0475(19) 0.7531(17) 0.5933(19) 0.113(7) Uiso 0.500000 R . P 2
C2A C 1.133(2) 0.6498(18) 0.5967(17) 0.145(9) Uani 0.500000 . U P 2
C3A C 1.116(3) 0.5714(17) 0.595(2) 0.169(9) Uani 0.500000 . U P 2
H3Aa H 1.054(3) 0.5617(17) 0.558(2) 0.202(11) Uiso 0.500000 R . P 2
H3Ab H 1.181(3) 0.5459(17) 0.571(2) 0.202(11) Uiso 0.500000 R . P 2
C4A C 1.0948(17) 0.5256(12) 0.6655(15) 0.177(7) Uani 0.500000 . U P 2
H4Aa H 1.1059(17) 0.4663(12) 0.6535(15) 0.212(9) Uiso 0.500000 R . P 2
H4Ab H 1.1516(17) 0.5412(12) 0.7049(15) 0.212(9) Uiso 0.500000 R . P 2
C10 C 0.5091(15) 0.5688(11) 0.2843(7) 0.083(4) Uani 0.500000 . U P 1
H10a H 0.5435(15) 0.5338(11) 0.2440(7) 0.099(4) Uiso 0.500000 R . P 1
H10b H 0.5529(15) 0.6201(11) 0.2896(7) 0.099(4) Uiso 0.500000 R . P 1
C13 C 0.2820(18) 0.6133(15) 0.3843(13) 0.130(8) Uani 0.500000 . U P 1
C12 C 0.3341(17) 0.6585(10) 0.3061(9) 0.113(5) Uani 0.500000 . U P 1
H12a H 0.2757(17) 0.6874(10) 0.2759(9) 0.136(6) Uiso 0.500000 R . P 1
H12b H 0.3895(17) 0.6999(10) 0.3227(9) 0.136(6) Uiso 0.500000 R . P 1
C11 C 0.3867(18) 0.5927(14) 0.2549(11) 0.111(6) Uani 0.500000 . U P 1
H11a H 0.3893(18) 0.6132(14) 0.2002(11) 0.133(7) Uiso 0.500000 R . P 1
H11b H 0.3408(18) 0.5423(14) 0.2552(11) 0.133(7) Uiso 0.500000 R . P 1
C10A C 0.472(2) 0.5511(15) 0.2731(10) 0.125(7) Uani 0.500000 . U P 2
H10c H 0.426(2) 0.5061(15) 0.2511(10) 0.150(9) Uiso 0.500000 R . P 2
H10d H 0.538(2) 0.5549(15) 0.2402(10) 0.150(9) Uiso 0.500000 R . P 2
C13A C 0.2883(14) 0.6447(12) 0.3852(10) 0.086(4) Uani 0.500000 . U P 2
H13c H 0.3217(14) 0.6999(12) 0.3930(10) 0.103(5) Uiso 0.500000 R . P 2
H13d H 0.2104(14) 0.6479(12) 0.3995(10) 0.103(5) Uiso 0.500000 R . P 2
C11A C 0.4137(17) 0.6255(13) 0.2648(11) 0.114(6) Uani 0.500000 . U P 2
C12A C 0.2993(16) 0.6161(14) 0.2967(9) 0.125(5) Uani 0.500000 . U P 2
C17 C 0.7743(13) 1.0740(13) 0.5985(10) 0.091(4) Uani 0.500000 . U P 1
H17a H 0.7765(13) 1.1079(13) 0.6469(10) 0.110(5) Uiso 0.500000 R . P 1
H17b H 0.8099(13) 1.0200(13) 0.6091(10) 0.110(5) Uiso 0.500000 R . P 1
C18 C 0.8359(13) 1.1265(9) 0.5183(9) 0.105(4) Uani 0.500000 . U P 1
H18a H 0.7854(13) 1.1692(9) 0.4972(9) 0.126(5) Uiso 0.500000 R . P 1
H18b H 0.9038(13) 1.1543(9) 0.5365(9) 0.126(5) Uiso 0.500000 R . P 1
C19 C 0.8638(14) 1.0593(14) 0.4497(10) 0.102(4) Uani 0.500000 . U P 1
H19a H 0.9344(14) 1.0720(14) 0.4250(10) 0.122(5) Uiso 0.500000 R . P 1
H19b H 0.8663(14) 1.0024(14) 0.4711(10) 0.122(5) Uiso 0.500000 R . P 1
C20 C 0.7915(17) 1.0674(15) 0.4055(12) 0.126(6) Uani 0.500000 . U P 1
H20a H 0.8139(17) 1.0389(15) 0.3569(12) 0.151(8) Uiso 0.500000 R . P 1
H20b H 0.7893(17) 1.1272(15) 0.3927(12) 0.151(8) Uiso 0.500000 R . P 1
C5A C 0.964(2) 0.5347(13) 0.7125(16) 0.119(6) Uani 0.500000 . U P 2
H5Aa H 0.966(2) 0.5029(13) 0.7621(16) 0.143(8) Uiso 0.500000 R . P 2
H5Ab H 0.907(2) 0.5100(13) 0.6779(16) 0.143(8) Uiso 0.500000 R . P 2
C6A C 0.939(2) 0.6064(14) 0.7268(14) 0.083(5) Uani 0.500000 . U P 2
H6Aa H 0.984(2) 0.6242(14) 0.7725(14) 0.099(6) Uiso 0.500000 R . P 2
H6Ab H 0.862(2) 0.6059(14) 0.7442(14) 0.099(6) Uiso 0.500000 R . P 2
C17a C 0.7533(16) 1.1006(15) 0.5806(13) 0.122(7) Uani 0.500000 . U P 2
C18a C 0.8586(13) 1.0793(15) 0.5469(11) 0.146(6) Uani 0.500000 . U P 2
H18c H 0.9147(13) 1.1158(15) 0.5710(11) 0.176(8) Uiso 0.500000 R . P 2
H18d H 0.8766(13) 1.0219(15) 0.5627(11) 0.176(8) Uiso 0.500000 R . P 2
C19a C 0.8669(16) 1.0843(17) 0.4723(13) 0.126(7) Uani 0.500000 . U P 2
H19c H 0.8682(16) 1.1444(17) 0.4611(13) 0.152(8) Uiso 0.500000 R . P 2
H19d H 0.9413(16) 1.0640(17) 0.4613(13) 0.152(8) Uiso 0.500000 R . P 2
C20a C 0.7782(12) 1.0388(10) 0.3923(9) 0.085(3) Uani 0.500000 . U P 2
H20c H 0.8011(12) 0.9813(10) 0.3813(9) 0.102(4) Uiso 0.500000 R . P 2
H20d H 0.7848(12) 1.0716(10) 0.3436(9) 0.102(4) Uiso 0.500000 R . P 2
H16c H 0.6288(5) 1.0324(3) 0.6131(3) 0.1071(17) Uiso 0.500000 R . P 2
H16d H 0.5961(5) 1.1063(3) 0.5550(3) 0.1071(17) Uiso 0.500000 R . P 2
H17c H 0.7422(16) 1.1599(15) 0.5687(13) 0.147(9) Uiso 0.500000 R . P 2
H17d H 0.7647(16) 1.0970(15) 0.6382(13) 0.147(9) Uiso 0.500000 R . P 2
H14a H 0.3278(4) 0.5188(3) 0.4437(3) 0.0958(15) Uiso 0.500000 R . P 1
H14b H 0.3382(4) 0.6044(3) 0.4894(3) 0.0958(15) Uiso 0.500000 R . P 1
H13a H 0.2385(18) 0.6554(15) 0.4122(13) 0.156(10) Uiso 0.500000 R . P 1
H13b H 0.2304(18) 0.5703(15) 0.3654(13) 0.156(10) Uiso 0.500000 R . P 1
H11c H 0.4526(17) 0.6701(13) 0.2935(11) 0.137(7) Uiso 0.500000 R . P 2
H11d H 0.4091(17) 0.6411(13) 0.2086(11) 0.137(7) Uiso 0.500000 R . P 2
H12c H 0.2773(16) 0.5573(14) 0.2925(9) 0.150(6) Uiso 0.500000 R . P 2
H12d H 0.2481(16) 0.6489(14) 0.2636(9) 0.150(6) Uiso 0.500000 R . P 2


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
Co01 S002 2.2753(12) . y
Co01 S003 2.2785(12) . y
Co01 S004 2.2619(12) . y
Co01 S005 2.2763(13) . y
Co01 S006 2.2736(12) . y
Co01 S007 2.2587(12) . y
S002 C15 1.710(4) . ?
S003 C8 1.713(4) . ?
S004 C15 1.716(4) . ?
S005 C7 1.707(4) . ?
S006 C7 1.715(4) . ?
S007 C8 1.714(4) . ?
N00B C8 1.327(5) . ?
N00B C14 1.467(6) . ?
N00B C9 1.451(5) . ?
N00C C7 1.326(5) . ?
N00C C1 1.425(19) . ?
N00C C6 1.42(2) . ?
N00C C1A 1.567(19) . ?
N00C C6A 1.53(2) . ?
N009 C15 1.315(5) . ?
N009 C16 1.446(6) . ?
N009 C21 1.457(5) . ?
C14 C13 1.33(2) . ?
C14 C13A 1.567(18) . ?
C9 C10 1.472(15) . ?
C9 C10A 1.602(18) . ?
C16 C17 1.582(17) . ?
C16 C17a 1.39(2) . ?
C21 C20 1.615(18) . ?
C21 C20a 1.454(15) . ?
C1 C2 1.62(4) . ?
C2 C3 1.61(2) . ?
C3 C4 1.43(3) . ?
C4 C5 1.30(3) . ?
C5 C6 1.76(3) . ?
C1A C2A 1.40(4) . ?
C2A C3A 1.26(3) . ?
C3A C4A 1.41(3) . ?
C4A C5A 1.77(3) . ?
C10 C11 1.59(3) . ?
C13 C12 1.62(3) . ?
C12 C11 1.49(3) . ?
C10A C11A 1.38(3) . ?
C13A C12A 1.55(3) . ?
C11A C12A 1.49(3) . ?
C17 C18 1.75(2) . ?
C18 C19 1.60(2) . ?
C19 C20 1.14(3) . ?
C5A C6A 1.20(3) . ?
C17a C18a 1.43(3) . ?
C18a C19a 1.25(2) . ?
C19a C20a 1.84(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S003 Co01 S002 96.08(5) . . y
S004 Co01 S002 76.52(4) . . y
S004 Co01 S003 96.64(5) . . y
S005 Co01 S002 94.26(5) . . y
S005 Co01 S003 167.44(5) . . y
S005 Co01 S004 92.67(5) . . y
S006 Co01 S002 96.40(4) . . y
S006 Co01 S003 95.23(4) . . y
S006 Co01 S004 166.74(5) . . y
S006 Co01 S005 76.52(4) . . y
S007 Co01 S002 166.93(5) . . y
S007 Co01 S003 76.87(4) . . y
S007 Co01 S004 93.21(5) . . y
S007 Co01 S005 94.27(5) . . y
S007 Co01 S006 95.21(5) . . y
C15 S002 Co01 86.27(15) . . ?
C8 S003 Co01 85.86(15) . . ?
C15 S004 Co01 86.55(15) . . ?
C7 S005 Co01 86.35(15) . . ?
C7 S006 Co01 86.25(15) . . ?
C8 S007 Co01 86.47(14) . . ?
C14 N00B C8 121.0(4) . . ?
C9 N00B C8 121.3(4) . . ?
C9 N00B C14 117.3(4) . . ?
C1 N00C C7 125.8(11) . . ?
C6 N00C C7 122.2(11) . . ?
C6 N00C C1 111.8(15) . . ?
C1A N00C C7 115.4(11) . . ?
C1A N00C C1 11(2) . . ?
C1A N00C C6 122.4(16) . . ?
C6A N00C C7 120.7(11) . . ?
C6A N00C C1 113.1(15) . . ?
C6A N00C C6 11.5(17) . . ?
C6A N00C C1A 122.9(14) . . ?
C16 N009 C15 121.7(4) . . ?
C21 N009 C15 120.9(4) . . ?
C21 N009 C16 116.7(4) . . ?
S007 C8 S003 110.8(2) . . ?
N00B C8 S003 124.8(3) . . ?
N00B C8 S007 124.5(3) . . ?
S004 C15 S002 110.1(2) . . ?
N009 C15 S002 125.1(3) . . ?
N009 C15 S004 124.8(3) . . ?
S006 C7 S005 110.9(2) . . ?
N00C C7 S005 124.4(3) . . ?
N00C C7 S006 124.8(3) . . ?
C13 C14 N00B 118.9(10) . . ?
C13A C14 N00B 111.3(7) . . ?
C13A C14 C13 17.8(16) . . ?
C10 C9 N00B 109.7(7) . . ?
C10A C9 N00B 113.7(9) . . ?
C10A C9 C10 20.3(12) . . ?
C17 C16 N009 110.5(8) . . ?
C17a C16 N009 115.2(10) . . ?
C17a C16 C17 20.9(13) . . ?
C20 C21 N009 111.6(9) . . ?
C20a C21 N009 114.2(8) . . ?
C20a C21 C20 18.8(11) . . ?
C2 C1 N00C 108.7(19) . . ?
C3 C2 C1 110.0(18) . . ?
C4 C3 C2 120.5(16) . . ?
C5 C4 C3 117(2) . . ?
C6 C5 C4 125.3(19) . . ?
C5 C6 N00C 103.7(17) . . ?
C2A C1A N00C 117(2) . . ?
C3A C2A C1A 125(3) . . ?
C4A C3A C2A 121(3) . . ?
C5A C4A C3A 120.2(19) . . ?
C11 C10 C9 113.1(15) . . ?
C12 C13 C14 119.3(17) . . ?
C11 C12 C13 108.9(16) . . ?
C12 C11 C10 112.8(15) . . ?
C11A C10A C9 118.0(16) . . ?
C12A C13A C14 106.9(14) . . ?
C12A C11A C10A 110(2) . . ?
C11A C12A C13A 114.0(16) . . ?
C18 C17 C16 101.0(11) . . ?
C19 C18 C17 109.0(14) . . ?
C20 C19 C18 103(2) . . ?
C19 C20 C21 126.4(19) . . ?
C6A C5A C4A 113(2) . . ?
C5A C6A N00C 121(2) . . ?
C18a C17a C16 127.5(19) . . ?
C19a C18a C17a 117.5(19) . . ?
C20a C19a C18a 129.9(18) . . ?
C19a C20a C21 108.0(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S002 C15 N009 C16 3.7(5) . . . . ?
S002 C15 N009 C21 174.2(4) . . . . ?
S003 C8 N00B C14 2.4(4) . . . . ?
S003 C8 N00B C9 174.4(3) . . . . ?
S004 C15 N009 C16 -174.0(4) . . . . ?
S004 C15 N009 C21 -3.5(5) . . . . ?
S005 C7 N00C C1 1.8(14) . . . . ?
S005 C7 N00C C6 176.6(11) . . . . ?
S005 C7 N00C C1A -1.2(14) . . . . ?
S005 C7 N00C C6A -170.0(11) . . . . ?
S006 C7 N00C C1 -176.9(14) . . . . ?
S006 C7 N00C C6 -2.0(12) . . . . ?
S006 C7 N00C C1A -179.9(14) . . . . ?
S006 C7 N00C C6A 11.3(11) . . . . ?
S007 C8 N00B C14 -177.9(3) . . . . ?
S007 C8 N00B C9 -5.8(4) . . . . ?
N00B C14 C13 C12 -1.3(8) . . . . ?
N00B C14 C13A C12A 66.5(10) . . . . ?
N00B C9 C10 C11 -64.3(10) . . . . ?
N00B C9 C10A C11A 5.8(12) . . . . ?
N00C C1 C2 C3 -66.0(19) . . . . ?
N00C C1A C2A C3A -7(4) . . . . ?
N00C C6A C5A C4A 48(3) . . . . ?
N009 C16 C17 C18 67.8(8) . . . . ?
N009 C16 C17a C18a -10.5(13) . . . . ?
N009 C21 C20 C19 1.6(15) . . . . ?
N009 C21 C20a C19a -50.3(11) . . . . ?
C14 C13 C12 C11 66(2) . . . . ?
C14 C13A C12A C11A -71.3(15) . . . . ?
C9 C10 C11 C12 68.7(14) . . . . ?
C9 C10A C11A C12A -71.8(19) . . . . ?
C16 C17a C18a C19a 60(3) . . . . ?
C21 C20 C19 C18 -70(2) . . . . ?
C1 C2 C3 C4 48.4(19) . . . . ?
C2 C3 C4 C5 -68(3) . . . . ?
C3 C4 C5 C6 71(2) . . . . ?
C1A C2A C3A C4A -52(4) . . . . ?
C2A C3A C4A C5A 73(4) . . . . ?
C10 C11 C12 C13 -82.6(18) . . . . ?
C10A C11A C12A C13A 94.3(17) . . . . ?
C17 C18 C19 C20 99.4(18) . . . . ?
C17a C18a C19a C20a -52(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.093 0.236 0.723 167.2 42.3 '1 DCM'
2 -0.093 0.764 0.277 167.2 42.0 '1 DCM'
3 0.407 0.736 0.777 167.2 42.0 '1 DCM'
4 0.593 0.264 0.223 167.2 42.3 '1 DCM'

_smtbx_masks_void_probe_radius   1.1
_smtbx_masks_void_truncation_radius 1.1
_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.828
_oxdiff_exptl_absorpt_empirical_full_min 0.670
loop_
_restr_RIGU_atom_site_label_1
_restr_RIGU_atom_site_label_2
_restr_RIGU_target_weight_param
_restr_RIGU_U13_diff
_restr_RIGU_U23_diff
_restr_RIGU_U33_diff
Co01 S002 0.004000 0.004261 -0.001195 -0.003967
Co01 S002 0.004000 0.004261 -0.001195 -0.003967
Co01 S003 0.004000 -0.003438 -0.000782 -0.003629
Co01 S003 0.004000 -0.003438 -0.000782 -0.003629
Co01 S004 0.004000 0.000953 0.008219 -0.001822
Co01 S004 0.004000 0.000953 0.008219 -0.001822
Co01 S005 0.004000 -0.002628 0.004463 -0.001960
Co01 S005 0.004000 -0.002628 0.004463 -0.001960
Co01 S006 0.004000 -0.000330 -0.006223 -0.004788
Co01 S006 0.004000 -0.000330 -0.006223 -0.004788
Co01 S007 0.004000 0.007143 -0.002403 -0.001522
Co01 S007 0.004000 0.007143 -0.002403 -0.001522
Co01 C8 0.004000 0.003708 -0.001050 -0.005489
Co01 C8 0.004000 0.003708 -0.001050 -0.005489
Co01 C15 0.004000 -0.003630 0.004372 -0.009215
Co01 C15 0.004000 -0.003630 0.004372 -0.009215
Co01 C7 0.004000 0.004330 0.000237 -0.004936
Co01 C7 0.004000 0.004330 0.000237 -0.004936
S002 S003 0.004000 -0.007998 0.000136 0.000729
S002 S003 0.004000 -0.007998 0.000136 0.000729
S002 S004 0.004000 -0.006636 -0.003449 0.000925
S002 S004 0.004000 -0.006636 -0.003449 0.000925
S002 S005 0.004000 -0.001824 -0.018898 0.000402
S002 S005 0.004000 -0.001824 -0.018898 0.000402
S002 S006 0.004000 -0.001406 0.010582 -0.000223
S002 S006 0.004000 -0.001406 0.010582 -0.000223
S002 S007 0.004000 0.008055 -0.002302 0.002717
S002 S007 0.004000 0.008055 -0.002302 0.002717
S002 N009 0.004000 -0.004157 -0.007628 0.001680
S002 N009 0.004000 -0.004157 -0.007628 0.001680
S002 C15 0.004000 -0.002088 -0.004082 -0.000807
S002 C15 0.004000 -0.002088 -0.004082 -0.000807
S003 S004 0.004000 -0.011168 0.014583 -0.003387
S003 S004 0.004000 -0.011168 0.014583 -0.003387
S003 S005 0.004000 -0.003532 0.005451 0.001531
S003 S005 0.004000 -0.003532 0.005451 0.001531
S003 S006 0.004000 0.004757 -0.006104 -0.001974
S003 S006 0.004000 0.004757 -0.006104 -0.001974
S003 S007 0.004000 0.002550 0.006836 0.000494
S003 S007 0.004000 0.002550 0.006836 0.000494
S003 N00B 0.004000 -0.006183 0.007530 0.003444
S003 N00B 0.004000 -0.006183 0.007530 0.003444
S003 C8 0.004000 -0.000800 0.004157 0.000607
S003 C8 0.004000 -0.000800 0.004157 0.000607
S004 S005 0.004000 0.002726 0.009361 -0.001236
S004 S005 0.004000 0.002726 0.009361 -0.001236
S004 S006 0.004000 0.000422 -0.011176 -0.003164
S004 S006 0.004000 0.000422 -0.011176 -0.003164
S004 S007 0.004000 -0.000735 -0.018151 0.001752
S004 S007 0.004000 -0.000735 -0.018151 0.001752
S004 N009 0.004000 -0.007594 0.011090 0.003363
S004 N009 0.004000 -0.007594 0.011090 0.003363
S004 C15 0.004000 -0.006787 0.002563 -0.003440
S004 C15 0.004000 -0.006787 0.002563 -0.003440
S005 S006 0.004000 0.002061 -0.000582 -0.001472
S005 S006 0.004000 0.002061 -0.000582 -0.001472
S005 S007 0.004000 0.015212 -0.008637 0.000035
S005 S007 0.004000 0.015212 -0.008637 0.000035
S005 N00C 0.004000 0.006810 0.005570 0.000132
S005 N00C 0.004000 0.006810 0.005570 0.000132
S005 C7 0.004000 0.005188 0.000476 -0.002978
S005 C7 0.004000 0.005188 0.000476 -0.002978
S006 S007 0.004000 0.019113 0.012242 -0.000280
S006 S007 0.004000 0.019113 0.012242 -0.000280
S006 N00C 0.004000 0.006900 -0.007241 -0.000335
S006 N00C 0.004000 0.006900 -0.007241 -0.000335
S006 C7 0.004000 0.004031 -0.002001 -0.001394
S006 C7 0.004000 0.004031 -0.002001 -0.001394
S007 N00B 0.004000 0.012413 -0.009963 0.001863
S007 N00B 0.004000 0.012413 -0.009963 0.001863
S007 C8 0.004000 0.004962 -0.004510 0.001122
S007 C8 0.004000 0.004962 -0.004510 0.001122
N00B C8 0.004000 0.001952 0.002055 -0.004950
N00B C8 0.004000 0.001952 0.002055 -0.004950
N00B C14 0.004000 0.006385 -0.001990 0.001141
N00B C14 0.004000 0.006385 -0.001990 0.001141
N00B C9 0.004000 0.001826 0.008226 0.001187
N00B C9 0.004000 0.001826 0.008226 0.001187
N00B C10 0.004000 0.005875 0.012844 0.007480
N00B C13 0.004000 -0.004807 -0.004704 -0.014701
N00B C10A 0.004000 -0.003140 -0.006496 -0.020816
N00B C13A 0.004000 0.007331 0.008468 0.000298
N00C C7 0.004000 -0.000322 0.001214 -0.002168
N00C C7 0.004000 -0.000322 0.001214 -0.002168
N00C C1 0.004000 -0.000944 -0.000763 0.003095
N00C C2 0.004000 0.010551 -0.011280 0.001463
N00C C5 0.004000 -0.005801 -0.005845 0.007802
N00C C6 0.004000 0.007675 -0.003014 0.001263
N00C C1A 0.004000 0.004011 -0.006074 0.002458
N00C C2A 0.004000 -0.007976 0.003476 -0.013580
N00C C5A 0.004000 -0.002830 -0.008296 -0.007986
N00C C6A 0.004000 0.000946 0.007498 0.003016
N009 C15 0.004000 -0.000823 0.000609 -0.006713
N009 C15 0.004000 -0.000823 0.000609 -0.006713
N009 C16 0.004000 -0.010404 0.009793 -0.006189
N009 C16 0.004000 -0.010404 0.009793 -0.006189
N009 C21 0.004000 -0.007769 -0.003471 -0.004167
N009 C21 0.004000 -0.007769 -0.003471 -0.004167
N009 C17 0.004000 -0.015898 -0.002535 -0.006964
N009 C20 0.004000 0.018583 -0.000389 -0.024948
N009 C17a 0.004000 -0.008001 0.009901 -0.014759
N009 C20a 0.004000 -0.011587 -0.003179 -0.005386
C8 C14 0.004000 0.007920 -0.001856 -0.001958
C8 C14 0.004000 0.007920 -0.001856 -0.001958
C8 C9 0.004000 0.000784 0.004376 0.002587
C8 C9 0.004000 0.000784 0.004376 0.002587
C15 C16 0.004000 -0.008264 0.008254 0.004371
C15 C16 0.004000 -0.008264 0.008254 0.004371
C15 C21 0.004000 -0.003833 -0.002321 -0.001250
C15 C21 0.004000 -0.003833 -0.002321 -0.001250
C7 C1 0.004000 0.008710 -0.002089 0.001295
C7 C6 0.004000 0.002388 -0.001039 0.001116
C7 C1A 0.004000 0.003937 -0.003644 0.002594
C7 C6A 0.004000 -0.002990 0.001019 0.002156
C14 C9 0.004000 0.007117 0.024056 -0.002031
C14 C9 0.004000 0.007117 0.024056 -0.002031
C14 C13 0.004000 0.000044 -0.001055 0.002557
C14 C12 0.004000 -0.010586 0.001304 -0.001451
C14 C13A 0.004000 -0.002014 0.008298 0.007945
C14 C12A 0.004000 0.006592 0.004125 -0.003815
C9 C10 0.004000 0.010248 0.014212 0.012733
C9 C11 0.004000 0.010534 0.003370 0.013364
C9 C10A 0.004000 0.003226 -0.000393 -0.000709
C9 C11A 0.004000 0.020613 0.004052 -0.003382
C16 C21 0.004000 -0.019967 -0.017210 0.005389
C16 C21 0.004000 -0.019967 -0.017210 0.005389
C16 C17 0.004000 -0.012892 -0.001974 0.004038
C16 C18 0.004000 -0.023992 0.007484 0.010279
C16 C17a 0.004000 -0.003055 -0.001659 0.002960
C16 C18a 0.004000 0.014689 -0.013334 -0.009731
C21 C19 0.004000 -0.029890 0.020030 0.010339
C21 C20 0.004000 -0.008074 -0.001356 0.002872
C21 C19a 0.004000 -0.010085 0.001238 0.010244
C21 C20a 0.004000 -0.012752 0.001731 0.006012
C1 C2 0.004000 0.014751 -0.007179 0.001460
C1 C3 0.004000 0.008259 0.006845 0.009942
C1 C6 0.004000 0.006422 0.006215 -0.008241
C2 C3 0.004000 -0.000347 -0.004804 0.015070
C2 C4 0.004000 0.012886 -0.000387 -0.003226
C3 C4 0.004000 0.010339 -0.002430 0.001981
C3 C5 0.004000 0.006674 0.011145 0.000963
C4 C5 0.004000 0.010072 -0.008946 0.003088
C4 C6 0.004000 0.001605 -0.008339 0.006333
C5 C6 0.004000 0.008278 -0.004449 -0.007821
C1A C2A 0.004000 0.000239 0.001897 0.007161
C1A C3A 0.004000 0.001439 -0.004622 0.001127
C1A C6A 0.004000 0.011970 0.018615 -0.000101
C2A C3A 0.004000 0.001791 0.001337 -0.000635
C2A C4A 0.004000 0.012627 0.006158 -0.003829
C3A C4A 0.004000 0.013473 -0.003257 -0.003961
C3A C5A 0.004000 0.014019 0.035946 0.007005
C4A C5A 0.004000 0.008225 -0.004804 -0.008205
C4A C6A 0.004000 -0.000881 0.001167 0.002255
C10 C12 0.004000 -0.011695 -0.017980 -0.014948
C10 C11 0.004000 -0.000777 -0.011144 0.001266
C13 C12 0.004000 -0.012821 -0.003949 0.005827
C13 C11 0.004000 0.000641 0.033682 0.015071
C12 C11 0.004000 -0.014580 -0.007347 -0.008230
C10A C11A 0.004000 0.010734 0.004101 0.007295
C10A C12A 0.004000 0.015463 -0.011830 -0.000705
C13A C11A 0.004000 -0.017227 0.027441 -0.005716
C13A C12A 0.004000 -0.009732 -0.005616 0.001581
C11A C12A 0.004000 -0.008254 -0.010925 -0.006401
C17 C18 0.004000 -0.000307 -0.011022 0.011470
C17 C19 0.004000 0.012008 -0.012599 0.004611
C18 C19 0.004000 0.005992 -0.017118 0.008221
C18 C20 0.004000 -0.018172 -0.008202 -0.016815
C19 C20 0.004000 0.004578 -0.004478 -0.010607
C5A C6A 0.004000 0.004042 -0.003198 0.002071
C17a C18a 0.004000 -0.002193 -0.006486 0.000709
C17a C19a 0.004000 -0.000497 0.000094 0.006164
C18a C19a 0.004000 -0.000046 -0.008457 -0.003292
C18a C20a 0.004000 0.004506 -0.014070 0.013044
C19a C20a 0.004000 0.007870 -0.007351 0.001463

