# Supplementary Information (SI) for Dalton Transactions.
# 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. 
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data_q22038ja_0m
_database_code_depnum_ccdc_archive 'CCDC 2330325'
loop_
_audit_author_name
_audit_author_address
'Kuldip Singh'
;University of Leicester
United Kingdom
;
_audit_update_record             
;
2024-02-01 deposited with the CCDC.	2024-10-08 downloaded from the CCDC.
;
_audit_creation_date             2022-03-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6403)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H26 N2 S2'
_chemical_formula_sum            'C23 H26 N2 S2'
_chemical_formula_weight         394.58
_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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.0998(3)
_cell_length_b                   10.7648(4)
_cell_length_c                   12.9362(5)
_cell_angle_alpha                99.922(2)
_cell_angle_beta                 92.378(2)
_cell_angle_gamma                110.100(2)
_cell_volume                     1037.20(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6799
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      66.561
_cell_measurement_theta_min      4.463
_shelx_estimated_absorpt_T_max   0.781
_shelx_estimated_absorpt_T_min   0.639
_exptl_absorpt_coefficient_mu    2.385
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.3754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1416 before and 0.0869 after correction.
The Ratio of minimum to maximum transmission is 0.4987.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             420
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.206
_exptl_crystal_size_mid          0.118
_exptl_crystal_size_min          0.109
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0737
_diffrn_reflns_av_unetI/netI     0.0658
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13226
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        66.556
_diffrn_reflns_theta_max         66.556
_diffrn_reflns_theta_min         3.489
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker D8 Quest Photon III'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2996
_reflns_number_total             3616
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         3616
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0548
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0828P)²+0.5864P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1441
_refine_ls_wR_factor_ref         0.1534
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C3(H3), C7(H7), C8(H8), C10(H10), C11(H11), C14(H14),
 C15(H15), C17(H17), C18(H18), C21(H21)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C19(H19A,H19B,H19C), C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
S1 S -0.17791(8) 0.64179(7) 0.33021(6) 0.0371(2) Uani 1 1 d . . . . .
S2 S 1.44836(8) 0.84456(8) 1.04636(5) 0.0363(2) Uani 1 1 d . . . . .
N1 N 0.1661(3) 0.6407(2) 0.42141(15) 0.0254(5) Uani 1 1 d . . . . .
H1 H 0.084230 0.674823 0.409944 0.031 Uiso 1 1 calc R U . . .
N2 N 1.0795(3) 0.8065(2) 0.96683(15) 0.0258(5) Uani 1 1 d . . . . .
H2 H 1.195803 0.839789 0.972522 0.031 Uiso 1 1 calc R U . . .
C1 C -0.3420(4) 0.3794(3) 0.2308(3) 0.0437(7) Uani 1 1 d . . . . .
H1A H -0.414102 0.326430 0.278055 0.066 Uiso 1 1 calc R U . . .
H1B H -0.309217 0.319358 0.176354 0.066 Uiso 1 1 calc R U . . .
H1C H -0.409968 0.424271 0.197253 0.066 Uiso 1 1 calc R U . . .
C2 C -0.1780(3) 0.4834(3) 0.29307(19) 0.0292(6) Uani 1 1 d . . . . .
C3 C -0.0397(3) 0.4397(2) 0.31589(19) 0.0288(6) Uani 1 1 d . . . . .
H3 H -0.059067 0.348281 0.285632 0.035 Uiso 1 1 calc R U . . .
C4 C 0.1229(3) 0.5104(2) 0.37661(19) 0.0262(5) Uani 1 1 d . . . . .
C5 C 0.2461(4) 0.4373(3) 0.3921(3) 0.0422(7) Uani 1 1 d . . . . .
H5A H 0.340385 0.461170 0.346018 0.063 Uiso 1 1 calc R U . . .
H5B H 0.180675 0.339774 0.374535 0.063 Uiso 1 1 calc R U . . .
H5C H 0.297998 0.463090 0.465893 0.063 Uiso 1 1 calc R U . . .
C6 C 0.3214(3) 0.7328(2) 0.48417(18) 0.0241(5) Uani 1 1 d . . . . .
C7 C 0.3024(3) 0.8317(2) 0.56203(19) 0.0257(5) Uani 1 1 d . . . . .
H7 H 0.187529 0.831919 0.573856 0.031 Uiso 1 1 calc R U . . .
C8 C 0.4488(3) 0.9298(2) 0.62255(19) 0.0264(5) Uani 1 1 d . . . . .
H8 H 0.433234 0.996519 0.675572 0.032 Uiso 1 1 calc R U . . .
C9 C 0.6192(3) 0.9321(2) 0.60681(18) 0.0249(5) Uani 1 1 d . . . . .
C10 C 0.6363(3) 0.8333(3) 0.52818(19) 0.0266(5) Uani 1 1 d . . . . .
H10 H 0.751187 0.833320 0.516176 0.032 Uiso 1 1 calc R U . . .
C11 C 0.4907(3) 0.7346(3) 0.46652(18) 0.0263(5) Uani 1 1 d . . . . .
H11 H 0.506312 0.668807 0.412658 0.032 Uiso 1 1 calc R U . . .
C12 C 0.7815(3) 1.0361(2) 0.6734(2) 0.0298(6) Uani 1 1 d . . . . .
H12A H 0.749338 1.110910 0.711844 0.036 Uiso 1 1 calc R U . . .
H12B H 0.871347 1.073966 0.626553 0.036 Uiso 1 1 calc R U . . .
C13 C 0.8607(3) 0.9774(2) 0.75217(18) 0.0249(5) Uani 1 1 d . . . . .
C14 C 1.0332(3) 0.9804(3) 0.75293(19) 0.0279(6) Uani 1 1 d . . . . .
H14 H 1.106344 1.022701 0.704065 0.034 Uiso 1 1 calc R U . . .
C15 C 1.1004(3) 0.9226(3) 0.8240(2) 0.0289(6) Uani 1 1 d . . . . .
H15 H 1.218740 0.925237 0.822926 0.035 Uiso 1 1 calc R U . . .
C16 C 0.9969(3) 0.8606(2) 0.89695(17) 0.0231(5) Uani 1 1 d . . . . .
C17 C 0.8260(3) 0.8610(3) 0.8994(2) 0.0307(6) Uani 1 1 d . . . . .
H17 H 0.754681 0.822539 0.950426 0.037 Uiso 1 1 calc R U . . .
C18 C 0.7601(3) 0.9177(3) 0.8270(2) 0.0317(6) Uani 1 1 d . . . . .
H18 H 0.642074 0.915867 0.828434 0.038 Uiso 1 1 calc R U . . .
C19 C 0.8196(4) 0.6465(3) 1.0250(3) 0.0482(8) Uani 1 1 d . . . . .
H19A H 0.772451 0.706951 1.069522 0.072 Uiso 1 1 calc R U . . .
H19B H 0.796157 0.563471 1.052485 0.072 Uiso 1 1 calc R U . . .
H19C H 0.762278 0.624369 0.952591 0.072 Uiso 1 1 calc R U . . .
C20 C 1.0135(3) 0.7144(3) 1.0256(2) 0.0304(6) Uani 1 1 d . . . . .
C21 C 1.1275(4) 0.6783(3) 1.0894(2) 0.0348(6) Uani 1 1 d . . . . .
H21 H 1.070492 0.611921 1.128867 0.042 Uiso 1 1 calc R U . . .
C22 C 1.3107(3) 0.7254(3) 1.10323(18) 0.0309(6) Uani 1 1 d . . . . .
C23 C 1.3953(4) 0.6659(4) 1.1781(2) 0.0458(8) Uani 1 1 d . . . . .
H23A H 1.469621 0.622471 1.140213 0.069 Uiso 1 1 calc R U . . .
H23B H 1.302941 0.598848 1.206627 0.069 Uiso 1 1 calc R U . . .
H23C H 1.468311 0.737803 1.236158 0.069 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
S1 C2 1.690(3) . ?
S2 C22 1.685(3) . ?
N1 H1 0.8800 . ?
N1 C4 1.338(3) . ?
N1 C6 1.416(3) . ?
N2 H2 0.8800 . ?
N2 C16 1.415(3) . ?
N2 C20 1.332(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.499(4) . ?
C2 C3 1.394(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.397(4) . ?
C4 C5 1.494(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.388(3) . ?
C6 C11 1.394(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.383(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.395(4) . ?
C9 C10 1.387(4) . ?
C9 C12 1.512(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.387(4) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.515(3) . ?
C13 C14 1.387(3) . ?
C13 C18 1.390(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.384(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.392(3) . ?
C16 C17 1.387(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.384(4) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C20 1.486(4) . ?
C20 C21 1.407(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.386(4) . ?
C22 C23 1.510(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 N1 H1 114.6 . . ?
C4 N1 C6 130.8(2) . . ?
C6 N1 H1 114.6 . . ?
C16 N2 H2 114.1 . . ?
C20 N2 H2 114.1 . . ?
C20 N2 C16 131.8(2) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C1 C2 S1 117.3(2) . . ?
C3 C2 S1 126.0(2) . . ?
C3 C2 C1 116.6(2) . . ?
C2 C3 H3 115.2 . . ?
C2 C3 C4 129.6(2) . . ?
C4 C3 H3 115.2 . . ?
N1 C4 C3 120.5(2) . . ?
N1 C4 C5 120.7(2) . . ?
C3 C4 C5 118.8(2) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N1 117.4(2) . . ?
C7 C6 C11 119.1(2) . . ?
C11 C6 N1 123.4(2) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.7(2) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 119.5 . . ?
C7 C8 C9 120.9(2) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 C12 122.1(2) . . ?
C10 C9 C8 117.8(2) . . ?
C10 C9 C12 120.1(2) . . ?
C9 C10 H10 119.0 . . ?
C9 C10 C11 122.0(2) . . ?
C11 C10 H10 119.0 . . ?
C6 C11 H11 120.2 . . ?
C10 C11 C6 119.5(2) . . ?
C10 C11 H11 120.2 . . ?
C9 C12 H12A 109.1 . . ?
C9 C12 H12B 109.1 . . ?
C9 C12 C13 112.30(19) . . ?
H12A C12 H12B 107.9 . . ?
C13 C12 H12A 109.1 . . ?
C13 C12 H12B 109.1 . . ?
C14 C13 C12 122.2(2) . . ?
C14 C13 C18 117.6(2) . . ?
C18 C13 C12 120.3(2) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.9(2) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 119.5 . . ?
C14 C15 C16 120.9(2) . . ?
C16 C15 H15 119.5 . . ?
C15 C16 N2 116.2(2) . . ?
C17 C16 N2 124.9(2) . . ?
C17 C16 C15 118.8(2) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 C16 119.6(2) . . ?
C18 C17 H17 120.2 . . ?
C13 C18 H18 118.9 . . ?
C17 C18 C13 122.2(2) . . ?
C17 C18 H18 118.9 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
N2 C20 C19 121.5(2) . . ?
N2 C20 C21 120.2(2) . . ?
C21 C20 C19 118.3(2) . . ?
C20 C21 H21 115.3 . . ?
C22 C21 C20 129.5(2) . . ?
C22 C21 H21 115.3 . . ?
C21 C22 S2 126.44(19) . . ?
C21 C22 C23 116.8(2) . . ?
C23 C22 S2 116.8(2) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C2 C3 C4 3.3(4) . . . . ?
N1 C6 C7 C8 -176.4(2) . . . . ?
N1 C6 C11 C10 176.3(2) . . . . ?
N2 C16 C17 C18 179.6(2) . . . . ?
N2 C20 C21 C22 0.1(5) . . . . ?
C1 C2 C3 C4 -176.0(3) . . . . ?
C2 C3 C4 N1 -1.3(4) . . . . ?
C2 C3 C4 C5 177.6(3) . . . . ?
C4 N1 C6 C7 -147.2(2) . . . . ?
C4 N1 C6 C11 37.5(4) . . . . ?
C6 N1 C4 C3 -179.0(2) . . . . ?
C6 N1 C4 C5 2.0(4) . . . . ?
C6 C7 C8 C9 0.1(3) . . . . ?
C7 C6 C11 C10 1.2(3) . . . . ?
C7 C8 C9 C10 0.4(3) . . . . ?
C7 C8 C9 C12 -178.6(2) . . . . ?
C8 C9 C10 C11 -0.1(3) . . . . ?
C8 C9 C12 C13 105.7(3) . . . . ?
C9 C10 C11 C6 -0.7(3) . . . . ?
C9 C12 C13 C14 121.1(3) . . . . ?
C9 C12 C13 C18 -58.8(3) . . . . ?
C10 C9 C12 C13 -73.2(3) . . . . ?
C11 C6 C7 C8 -0.9(3) . . . . ?
C12 C9 C10 C11 178.9(2) . . . . ?
C12 C13 C14 C15 -178.2(2) . . . . ?
C12 C13 C18 C17 179.0(2) . . . . ?
C13 C14 C15 C16 -0.4(4) . . . . ?
C14 C13 C18 C17 -0.9(4) . . . . ?
C14 C15 C16 N2 -179.1(2) . . . . ?
C14 C15 C16 C17 -1.8(4) . . . . ?
C15 C16 C17 C18 2.6(4) . . . . ?
C16 N2 C20 C19 0.6(4) . . . . ?
C16 N2 C20 C21 -180.0(2) . . . . ?
C16 C17 C18 C13 -1.2(4) . . . . ?
C18 C13 C14 C15 1.7(4) . . . . ?
C19 C20 C21 C22 179.5(3) . . . . ?
C20 N2 C16 C15 -160.5(3) . . . . ?
C20 N2 C16 C17 22.4(4) . . . . ?
C20 C21 C22 S2 1.2(5) . . . . ?
C20 C21 C22 C23 -180.0(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_q22067ja_0ma
_database_code_depnum_ccdc_archive 'CCDC 2330329'
loop_
_audit_author_name
_audit_author_address
'Kuldip Singh'
;University of Leicester
United Kingdom
;
_audit_update_record             
;
2024-02-01 deposited with the CCDC.	2024-10-08 downloaded from the CCDC.
;
_audit_creation_date             2022-07-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6403)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H48 N4 S4 Zn2, 1[C4H8O], 1[C6H14]'
_chemical_formula_sum            'C56 H70 N4 O S4 Zn2'
_chemical_formula_weight         1074.14
_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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   13.9162(5)
_cell_length_b                   19.8942(7)
_cell_length_c                   22.5497(10)
_cell_angle_alpha                90
_cell_angle_beta                 100.9930(10)
_cell_angle_gamma                90
_cell_volume                     6128.4(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9932
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      72.145
_cell_measurement_theta_min      3.994
_shelx_estimated_absorpt_T_max   0.822
_shelx_estimated_absorpt_T_min   0.500
_exptl_absorpt_coefficient_mu    2.515
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6197
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1283 before and 0.0536 after correction.
The Ratio of minimum to maximum transmission is 0.8223.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2264
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.188
_exptl_crystal_size_min          0.081
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            34406
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.206
_diffrn_reflns_theta_min         3.925
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 Quest Photon III'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5484
_reflns_number_total             5994
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         5994
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0377
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0789P)²+5.6082P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1179
_refine_ls_wR_factor_ref         0.1222
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C7(H7), C8(H8), C10(H10), C11(H11), C14(H14), C15(H15), C17(H17),
 C18(H18), C20(H20)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.18792(2) 0.40358(2) 0.54837(2) 0.02835(11) Uani 1 1 d . . . . .
S1 S 0.17447(4) 0.42972(2) 0.44820(2) 0.03579(14) Uani 1 1 d . . . . .
S2 S 0.91875(4) 0.32720(2) 0.92433(3) 0.03871(14) Uani 1 1 d . . . . .
N1 N 0.18213(11) 0.49654(7) 0.58311(7) 0.0280(3) Uani 1 1 d . . . . .
N2 N 0.68484(11) 0.35552(8) 0.91947(7) 0.0278(3) Uani 1 1 d . . . . .
C1 C 0.11511(13) 0.50627(10) 0.44352(8) 0.0295(4) Uani 1 1 d . . . . .
C2 C 0.10133(14) 0.54800(9) 0.48853(9) 0.0314(4) Uani 1 1 d . . . . .
H2 H 0.060311 0.585250 0.474902 0.038 Uiso 1 1 calc R U . . .
C3 C 0.13633(13) 0.54744(9) 0.55310(8) 0.0286(4) Uani 1 1 d . . . . .
C4 C 0.07420(16) 0.52696(12) 0.37913(9) 0.0412(5) Uani 1 1 d . . . . .
H4A H 0.124449 0.521020 0.354475 0.062 Uiso 1 1 calc R U . . .
H4B H 0.054365 0.574266 0.378279 0.062 Uiso 1 1 calc R U . . .
H4C H 0.017275 0.498987 0.362915 0.062 Uiso 1 1 calc R U . . .
C5 C 0.11412(17) 0.61096(11) 0.58432(10) 0.0396(5) Uani 1 1 d . . . . .
H5A H 0.116470 0.601736 0.627266 0.059 Uiso 1 1 calc R U . . .
H5B H 0.048681 0.627090 0.565906 0.059 Uiso 1 1 calc R U . . .
H5C H 0.162756 0.645372 0.580098 0.059 Uiso 1 1 calc R U . . .
C6 C 0.22635(13) 0.50553(9) 0.64523(8) 0.0292(4) Uani 1 1 d . . . . .
C7 C 0.19660(14) 0.46597(10) 0.68945(9) 0.0351(4) Uani 1 1 d . . . . .
H7 H 0.147316 0.432802 0.678444 0.042 Uiso 1 1 calc R U . . .
C8 C 0.23960(16) 0.47541(11) 0.74988(9) 0.0393(4) Uani 1 1 d . . . . .
H8 H 0.217925 0.449067 0.779923 0.047 Uiso 1 1 calc R U . . .
C9 C 0.31333(15) 0.52234(11) 0.76729(9) 0.0384(5) Uani 1 1 d . . . . .
C10 C 0.34515(16) 0.55922(11) 0.72258(10) 0.0411(5) Uani 1 1 d . . . . .
H10 H 0.397069 0.590505 0.733533 0.049 Uiso 1 1 calc R U . . .
C11 C 0.30247(15) 0.55128(10) 0.66193(9) 0.0357(4) Uani 1 1 d . . . . .
H11 H 0.325256 0.577056 0.631942 0.043 Uiso 1 1 calc R U . . .
C12 C 0.36042(17) 0.53217(13) 0.83295(10) 0.0467(5) Uani 1 1 d . . . . .
H12A H 0.309854 0.526238 0.858011 0.056 Uiso 1 1 calc R U . . .
H12B H 0.384828 0.578924 0.838577 0.056 Uiso 1 1 calc R U . . .
C13 C 0.44472(14) 0.48437(11) 0.85559(9) 0.0345(4) Uani 1 1 d . . . . .
C14 C 0.46816(15) 0.43179(11) 0.82029(8) 0.0355(4) Uani 1 1 d . . . . .
H14 H 0.430441 0.425171 0.780938 0.043 Uiso 1 1 calc R U . . .
C15 C 0.54553(14) 0.38888(10) 0.84145(8) 0.0322(4) Uani 1 1 d . . . . .
H15 H 0.560610 0.353559 0.816390 0.039 Uiso 1 1 calc R U . . .
C16 C 0.60125(13) 0.39712(9) 0.89909(8) 0.0281(4) Uani 1 1 d . . . . .
C17 C 0.57921(14) 0.45007(10) 0.93502(8) 0.0332(4) Uani 1 1 d . . . . .
H17 H 0.617308 0.456868 0.974230 0.040 Uiso 1 1 calc R U . . .
C18 C 0.50158(15) 0.49261(11) 0.91325(9) 0.0365(4) Uani 1 1 d . . . . .
H18 H 0.486715 0.528183 0.938128 0.044 Uiso 1 1 calc R U . . .
C19 C 0.85446(15) 0.25295(9) 0.92747(8) 0.0330(4) Uani 1 1 d . . . . .
C20 C 0.75820(15) 0.24426(9) 0.92710(9) 0.0332(4) Uani 1 1 d . . . . .
H20 H 0.740903 0.199071 0.933780 0.040 Uiso 1 1 calc R U . . .
C21 C 0.67617(13) 0.29017(9) 0.91854(8) 0.0296(4) Uani 1 1 d . . . . .
C22 C 0.91861(17) 0.19143(11) 0.93031(12) 0.0455(5) Uani 1 1 d . . . . .
H22A H 0.950603 0.190749 0.895179 0.068 Uiso 1 1 calc R U . . .
H22B H 0.878416 0.150968 0.930185 0.068 Uiso 1 1 calc R U . . .
H22C H 0.968479 0.192634 0.967401 0.068 Uiso 1 1 calc R U . . .
C23 C 0.57785(16) 0.25581(11) 0.90869(10) 0.0403(5) Uani 1 1 d . . . . .
H23A H 0.527621 0.288142 0.914987 0.060 Uiso 1 1 calc R U . . .
H23B H 0.579969 0.218560 0.937349 0.060 Uiso 1 1 calc R U . . .
H23C H 0.562037 0.238381 0.867321 0.060 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
Zn1 S1 2.2904(5) . ?
Zn1 S2 2.2892(6) 2_656 ?
Zn1 N1 2.0160(15) . ?
Zn1 N2 2.0214(15) 2_656 ?
S1 C1 1.7262(19) . ?
S2 C19 1.735(2) . ?
N1 C3 1.313(2) . ?
N1 C6 1.430(2) . ?
N2 C16 1.430(2) . ?
N2 C21 1.305(2) . ?
C1 C2 1.353(3) . ?
C1 C4 1.512(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.445(3) . ?
C3 C5 1.507(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.394(3) . ?
C6 C11 1.393(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.393(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.387(3) . ?
C9 C10 1.386(3) . ?
C9 C12 1.513(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.392(3) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.521(3) . ?
C13 C14 1.390(3) . ?
C13 C18 1.397(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.386(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.390(3) . ?
C16 C17 1.398(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.386(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.349(3) . ?
C19 C22 1.509(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.446(3) . ?
C21 C23 1.508(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2 Zn1 S1 118.73(2) 2_656 . ?
N1 Zn1 S1 99.97(4) . . ?
N1 Zn1 S2 115.37(5) . 2_656 ?
N1 Zn1 N2 113.06(6) . 2_656 ?
N2 Zn1 S1 111.25(5) 2_656 . ?
N2 Zn1 S2 99.10(5) 2_656 2_656 ?
C1 S1 Zn1 102.05(6) . . ?
C19 S2 Zn1 100.85(7) . 2_656 ?
C3 N1 Zn1 123.95(13) . . ?
C3 N1 C6 118.97(15) . . ?
C6 N1 Zn1 116.99(11) . . ?
C16 N2 Zn1 116.40(11) . 2_656 ?
C21 N2 Zn1 123.29(13) . 2_656 ?
C21 N2 C16 120.28(15) . . ?
C2 C1 S1 129.06(14) . . ?
C2 C1 C4 118.17(17) . . ?
C4 C1 S1 112.77(15) . . ?
C1 C2 H2 113.5 . . ?
C1 C2 C3 133.05(17) . . ?
C3 C2 H2 113.5 . . ?
N1 C3 C2 124.23(17) . . ?
N1 C3 C5 121.90(17) . . ?
C2 C3 C5 113.86(16) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N1 119.95(17) . . ?
C11 C6 N1 120.64(17) . . ?
C11 C6 C7 119.33(18) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 C6 119.5(2) . . ?
C8 C7 H7 120.2 . . ?
C7 C8 H8 119.2 . . ?
C9 C8 C7 121.6(2) . . ?
C9 C8 H8 119.2 . . ?
C8 C9 C12 121.5(2) . . ?
C10 C9 C8 118.16(19) . . ?
C10 C9 C12 120.3(2) . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.3(2) . . ?
C11 C10 H10 119.4 . . ?
C6 C11 H11 120.0 . . ?
C10 C11 C6 120.0(2) . . ?
C10 C11 H11 120.0 . . ?
C9 C12 H12A 108.7 . . ?
C9 C12 H12B 108.7 . . ?
C9 C12 C13 114.21(17) . . ?
H12A C12 H12B 107.6 . . ?
C13 C12 H12A 108.7 . . ?
C13 C12 H12B 108.7 . . ?
C14 C13 C12 121.90(17) . . ?
C14 C13 C18 117.91(18) . . ?
C18 C13 C12 120.19(18) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.20(17) . . ?
C15 C14 H14 119.4 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.51(18) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 N2 120.43(17) . . ?
C15 C16 C17 119.05(17) . . ?
C17 C16 N2 120.32(16) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.81(17) . . ?
C18 C17 H17 120.1 . . ?
C13 C18 H18 119.2 . . ?
C17 C18 C13 121.51(18) . . ?
C17 C18 H18 119.2 . . ?
C20 C19 S2 128.89(16) . . ?
C20 C19 C22 118.36(18) . . ?
C22 C19 S2 112.74(15) . . ?
C19 C20 H20 113.7 . . ?
C19 C20 C21 132.65(18) . . ?
C21 C20 H20 113.7 . . ?
N2 C21 C20 123.97(17) . . ?
N2 C21 C23 122.17(18) . . ?
C20 C21 C23 113.85(17) . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 S1 C1 C2 14.4(2) . . . . ?
Zn1 S1 C1 C4 -165.48(13) . . . . ?
Zn1 S2 C19 C20 18.4(2) 2_656 . . . ?
Zn1 S2 C19 C22 -162.31(14) 2_656 . . . ?
Zn1 N1 C3 C2 -13.1(3) . . . . ?
Zn1 N1 C3 C5 165.75(15) . . . . ?
Zn1 N1 C6 C7 -56.4(2) . . . . ?
Zn1 N1 C6 C11 120.45(16) . . . . ?
Zn1 N2 C16 C15 126.58(16) 2_656 . . . ?
Zn1 N2 C16 C17 -48.3(2) 2_656 . . . ?
Zn1 N2 C21 C20 -14.6(3) 2_656 . . . ?
Zn1 N2 C21 C23 164.99(14) 2_656 . . . ?
S1 C1 C2 C3 6.2(3) . . . . ?
S2 C19 C20 C21 6.7(3) . . . . ?
N1 C6 C7 C8 -179.55(17) . . . . ?
N1 C6 C11 C10 -179.66(17) . . . . ?
N2 C16 C17 C18 176.03(18) . . . . ?
C1 C2 C3 N1 -10.1(3) . . . . ?
C1 C2 C3 C5 170.9(2) . . . . ?
C3 N1 C6 C7 120.2(2) . . . . ?
C3 N1 C6 C11 -63.0(2) . . . . ?
C4 C1 C2 C3 -173.9(2) . . . . ?
C6 N1 C3 C2 170.53(17) . . . . ?
C6 N1 C3 C5 -10.6(3) . . . . ?
C6 C7 C8 C9 -1.5(3) . . . . ?
C7 C6 C11 C10 -2.8(3) . . . . ?
C7 C8 C9 C10 -1.3(3) . . . . ?
C7 C8 C9 C12 -179.58(19) . . . . ?
C8 C9 C10 C11 2.1(3) . . . . ?
C8 C9 C12 C13 85.7(3) . . . . ?
C9 C10 C11 C6 -0.1(3) . . . . ?
C9 C12 C13 C14 -6.7(3) . . . . ?
C9 C12 C13 C18 173.0(2) . . . . ?
C10 C9 C12 C13 -92.6(3) . . . . ?
C11 C6 C7 C8 3.6(3) . . . . ?
C12 C9 C10 C11 -179.60(19) . . . . ?
C12 C13 C14 C15 179.7(2) . . . . ?
C12 C13 C18 C17 -179.7(2) . . . . ?
C13 C14 C15 C16 0.6(3) . . . . ?
C14 C13 C18 C17 0.1(3) . . . . ?
C14 C15 C16 N2 -176.02(18) . . . . ?
C14 C15 C16 C17 -1.1(3) . . . . ?
C15 C16 C17 C18 1.1(3) . . . . ?
C16 N2 C21 C20 167.73(17) . . . . ?
C16 N2 C21 C23 -12.7(3) . . . . ?
C16 C17 C18 C13 -0.6(3) . . . . ?
C18 C13 C14 C15 -0.1(3) . . . . ?
C19 C20 C21 N2 -12.7(3) . . . . ?
C19 C20 C21 C23 167.7(2) . . . . ?
C21 N2 C16 C15 -55.6(3) . . . . ?
C21 N2 C16 C17 129.61(19) . . . . ?
C22 C19 C20 C21 -172.6(2) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 396 electrons were 
found in a volume of 2532Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[C4H8O], 1[C6H14] per Formula Unit 
which account for 360 electrons 
per unit cell.
;
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 -0.962 0.124 -0.092 2532.4 396.4 '4 THF,4 Hexane'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF / hexane'
####################################################################### 
# 
# 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_q23096ja_0m
_database_code_depnum_ccdc_archive 'CCDC 2330330'
loop_
_audit_author_name
_audit_author_address
'Kuldip Singh'
;University of Leicester
United Kingdom
;
_audit_update_record             
;
2024-02-01 deposited with the CCDC.	2024-10-08 downloaded from the CCDC.
;
_audit_creation_date             2023-06-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6403)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H48 Fe N2 S2'
_chemical_formula_sum            'C34 H48 Fe N2 S2'
_chemical_formula_weight         604.71
_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 0.0181 0.0091 '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'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   25.1503(4)
_cell_length_b                   18.8912(3)
_cell_length_c                   16.8354(3)
_cell_angle_alpha                90
_cell_angle_beta                 123.6200(10)
_cell_angle_gamma                90
_cell_volume                     6660.8(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9973
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      71.996
_cell_measurement_theta_min      3.151
_shelx_estimated_absorpt_T_max   0.496
_shelx_estimated_absorpt_T_min   0.342
_exptl_absorpt_coefficient_mu    4.969
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1101 before and 0.0583 after correction.
The Ratio of minimum to maximum transmission is 0.7937.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2592
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.275
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.164
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            40906
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.106
_diffrn_reflns_theta_min         3.150
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Quest Photon III'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5690
_reflns_number_total             6549
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         6549
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0362
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0456P)²+6.3311P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.0936
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C17(H17), C20(H20), C29(H29), C32(H32)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C7(H7), C13(H13), C14(H14), C15(H15), C25(H25), C26(H26), C27(H27)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C),
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C34(H34A,
 H34B,H34C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Fe1 Fe 0.26205(2) 0.44007(2) 0.31603(2) 0.02290(9) Uani 1 1 d . . . . .
S1 S 0.32002(3) 0.53993(3) 0.33842(4) 0.04082(14) Uani 1 1 d . . . . .
S2 S 0.22610(3) 0.40580(3) 0.40889(4) 0.03719(13) Uani 1 1 d . . . . .
N1 N 0.18561(7) 0.46529(8) 0.18161(10) 0.0226(3) Uani 1 1 d . . . . .
N2 N 0.31422(7) 0.34934(8) 0.34095(10) 0.0221(3) Uani 1 1 d . . . . .
C1 C 0.30111(9) 0.55303(10) 0.22361(15) 0.0298(4) Uani 1 1 d . . . . .
C2 C 0.24504(9) 0.53913(10) 0.13992(13) 0.0278(4) Uani 1 1 d . . . . .
H2 H 0.243772 0.552343 0.084451 0.033 Uiso 1 1 calc R U . . .
C3 C 0.18699(8) 0.50748(10) 0.12163(12) 0.0233(4) Uani 1 1 d . . . . .
C4 C 0.35398(10) 0.58701(13) 0.21966(18) 0.0441(5) Uani 1 1 d . . . . .
H4A H 0.367505 0.630896 0.256930 0.066 Uiso 1 1 calc R U . . .
H4B H 0.338426 0.597742 0.153233 0.066 Uiso 1 1 calc R U . . .
H4C H 0.390288 0.554436 0.246252 0.066 Uiso 1 1 calc R U . . .
C5 C 0.12720(9) 0.52747(11) 0.02720(13) 0.0280(4) Uani 1 1 d . . . . .
H5A H 0.094367 0.491308 0.008618 0.042 Uiso 1 1 calc R U . . .
H5B H 0.136894 0.530761 -0.021608 0.042 Uiso 1 1 calc R U . . .
H5C H 0.111565 0.573314 0.033357 0.042 Uiso 1 1 calc R U . . .
C6 C 0.21237(9) 0.31673(12) 0.38157(13) 0.0326(4) Uani 1 1 d . . . . .
C7 C 0.24506(9) 0.27267(11) 0.35984(14) 0.0311(4) Uani 1 1 d . . . . .
H7 H 0.229338 0.225535 0.344619 0.037 Uiso 1 1 calc R U . . .
C8 C 0.30014(9) 0.28652(10) 0.35633(13) 0.0269(4) Uani 1 1 d . . . . .
C9 C 0.15924(11) 0.28606(16) 0.38832(18) 0.0514(6) Uani 1 1 d . . . . .
H9A H 0.163522 0.303347 0.446487 0.077 Uiso 1 1 calc R U . . .
H9B H 0.162055 0.234274 0.390271 0.077 Uiso 1 1 calc R U . . .
H9C H 0.117816 0.300733 0.332560 0.077 Uiso 1 1 calc R U . . .
C10 C 0.34151(11) 0.22264(11) 0.37484(16) 0.0374(5) Uani 1 1 d . . . . .
H10A H 0.371588 0.233339 0.356779 0.056 Uiso 1 1 calc R U . . .
H10B H 0.314530 0.182571 0.337012 0.056 Uiso 1 1 calc R U . . .
H10C H 0.365280 0.210510 0.442765 0.056 Uiso 1 1 calc R U . . .
C11 C 0.12541(8) 0.43819(10) 0.16083(12) 0.0235(4) Uani 1 1 d . . . . .
C12 C 0.10959(9) 0.36712(10) 0.13148(12) 0.0270(4) Uani 1 1 d . . . . .
C13 C 0.05494(9) 0.33950(12) 0.12155(14) 0.0339(4) Uani 1 1 d . . . . .
H13 H 0.043042 0.291922 0.100971 0.041 Uiso 1 1 calc R U . . .
C14 C 0.01760(10) 0.37983(12) 0.14099(15) 0.0367(5) Uani 1 1 d . . . . .
H14 H -0.018863 0.359543 0.135508 0.044 Uiso 1 1 calc R U . . .
C15 C 0.03329(9) 0.44948(12) 0.16832(14) 0.0323(4) Uani 1 1 d . . . . .
H15 H 0.007003 0.476962 0.180687 0.039 Uiso 1 1 calc R U . . .
C16 C 0.08708(8) 0.48052(11) 0.17824(12) 0.0261(4) Uani 1 1 d . . . . .
C17 C 0.15030(10) 0.32213(10) 0.10981(14) 0.0308(4) Uani 1 1 d . . . . .
H17 H 0.196023 0.333257 0.159333 0.037 Uiso 1 1 calc R U . . .
C18 C 0.13830(12) 0.34053(13) 0.01248(15) 0.0431(5) Uani 1 1 d . . . . .
H18A H 0.093037 0.333485 -0.037420 0.065 Uiso 1 1 calc R U . . .
H18B H 0.164350 0.309796 0.000135 0.065 Uiso 1 1 calc R U . . .
H18C H 0.149843 0.390083 0.012504 0.065 Uiso 1 1 calc R U . . .
C19 C 0.14146(12) 0.24257(12) 0.11387(18) 0.0443(5) Uani 1 1 d . . . . .
H19A H 0.145829 0.230824 0.173926 0.066 Uiso 1 1 calc R U . . .
H19B H 0.173971 0.217099 0.110180 0.066 Uiso 1 1 calc R U . . .
H19C H 0.098902 0.228718 0.060128 0.066 Uiso 1 1 calc R U . . .
C20 C 0.10215(9) 0.55758(10) 0.20864(14) 0.0290(4) Uani 1 1 d . . . . .
H20 H 0.138258 0.572466 0.203409 0.035 Uiso 1 1 calc R U . . .
C21 C 0.04485(11) 0.60535(13) 0.14314(18) 0.0432(5) Uani 1 1 d . . . . .
H21A H 0.031625 0.598561 0.076883 0.065 Uiso 1 1 calc R U . . .
H21B H 0.056862 0.654931 0.161392 0.065 Uiso 1 1 calc R U . . .
H21C H 0.009394 0.593096 0.149234 0.065 Uiso 1 1 calc R U . . .
C22 C 0.12310(13) 0.56768(12) 0.31221(16) 0.0442(5) Uani 1 1 d . . . . .
H22A H 0.088116 0.554198 0.318843 0.066 Uiso 1 1 calc R U . . .
H22B H 0.134210 0.617448 0.330309 0.066 Uiso 1 1 calc R U . . .
H22C H 0.160407 0.537887 0.353871 0.066 Uiso 1 1 calc R U . . .
C23 C 0.37608(8) 0.35988(10) 0.35589(13) 0.0257(4) Uani 1 1 d . . . . .
C24 C 0.42888(9) 0.37126(11) 0.44942(14) 0.0307(4) Uani 1 1 d . . . . .
C25 C 0.48830(10) 0.38051(13) 0.46308(16) 0.0410(5) Uani 1 1 d . . . . .
H25 H 0.524859 0.387742 0.525729 0.049 Uiso 1 1 calc R U . . .
C26 C 0.49496(10) 0.37934(15) 0.38695(18) 0.0482(6) Uani 1 1 d . . . . .
H26 H 0.536063 0.384320 0.397731 0.058 Uiso 1 1 calc R U . . .
C27 C 0.44215(11) 0.37096(14) 0.29550(17) 0.0437(5) Uani 1 1 d . . . . .
H27 H 0.447294 0.371283 0.243691 0.052 Uiso 1 1 calc R U . . .
C28 C 0.38153(9) 0.36204(11) 0.27725(14) 0.0315(4) Uani 1 1 d . . . . .
C29 C 0.42282(9) 0.37601(12) 0.53443(14) 0.0340(5) Uani 1 1 d . . . . .
H29 H 0.377043 0.367887 0.510795 0.041 Uiso 1 1 calc R U . . .
C30 C 0.44140(12) 0.44960(13) 0.57850(16) 0.0455(6) Uani 1 1 d . . . . .
H30A H 0.485982 0.459070 0.601270 0.068 Uiso 1 1 calc R U . . .
H30B H 0.436400 0.452176 0.632173 0.068 Uiso 1 1 calc R U . . .
H30C H 0.413764 0.484918 0.530425 0.068 Uiso 1 1 calc R U . . .
C31 C 0.46290(10) 0.32004(13) 0.60994(16) 0.0428(5) Uani 1 1 d . . . . .
H31A H 0.450304 0.272874 0.581034 0.064 Uiso 1 1 calc R U . . .
H31B H 0.455953 0.323469 0.661623 0.064 Uiso 1 1 calc R U . . .
H31C H 0.508184 0.327856 0.635616 0.064 Uiso 1 1 calc R U . . .
C32 C 0.32364(10) 0.35316(12) 0.17604(14) 0.0358(5) Uani 1 1 d . . . . .
H32 H 0.285746 0.370970 0.174802 0.043 Uiso 1 1 calc R U . . .
C33 C 0.31162(14) 0.27526(14) 0.14767(18) 0.0552(7) Uani 1 1 d . . . . .
H33A H 0.349259 0.255125 0.152611 0.083 Uiso 1 1 calc R U . . .
H33B H 0.274545 0.270980 0.081822 0.083 Uiso 1 1 calc R U . . .
H33C H 0.303343 0.249606 0.190361 0.083 Uiso 1 1 calc R U . . .
C34 C 0.32746(12) 0.39552(15) 0.10182(17) 0.0504(6) Uani 1 1 d . . . . .
H34A H 0.340072 0.444354 0.124079 0.076 Uiso 1 1 calc R U . . .
H34B H 0.285618 0.395443 0.041157 0.076 Uiso 1 1 calc R U . . .
H34C H 0.359141 0.373886 0.092728 0.076 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
Fe1 S1 2.2842(6) . ?
Fe1 S2 2.2905(5) . ?
Fe1 N1 2.0558(15) . ?
Fe1 N2 2.0557(15) . ?
S1 C1 1.734(2) . ?
S2 C6 1.728(2) . ?
N1 C3 1.302(2) . ?
N1 C11 1.446(2) . ?
N2 C8 1.305(2) . ?
N2 C23 1.446(2) . ?
C1 C2 1.357(3) . ?
C1 C4 1.511(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.444(2) . ?
C3 C5 1.511(2) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.355(3) . ?
C6 C9 1.517(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.443(3) . ?
C8 C10 1.509(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.410(3) . ?
C11 C16 1.403(3) . ?
C12 C13 1.391(3) . ?
C12 C17 1.522(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.382(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.377(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.397(3) . ?
C16 C20 1.520(3) . ?
C17 H17 1.0000 . ?
C17 C18 1.533(3) . ?
C17 C19 1.526(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 1.0000 . ?
C20 C21 1.532(3) . ?
C20 C22 1.529(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.405(3) . ?
C23 C28 1.405(3) . ?
C24 C25 1.392(3) . ?
C24 C29 1.523(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.382(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.377(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.389(3) . ?
C28 C32 1.518(3) . ?
C29 H29 1.0000 . ?
C29 C30 1.522(3) . ?
C29 C31 1.527(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32 1.0000 . ?
C32 C33 1.525(3) . ?
C32 C34 1.531(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Fe1 S2 125.30(2) . . ?
N1 Fe1 S1 96.47(5) . . ?
N1 Fe1 S2 109.57(4) . . ?
N2 Fe1 S1 112.21(5) . . ?
N2 Fe1 S2 94.22(4) . . ?
N2 Fe1 N1 121.33(6) . . ?
C1 S1 Fe1 100.25(7) . . ?
C6 S2 Fe1 100.94(6) . . ?
C3 N1 Fe1 125.83(12) . . ?
C3 N1 C11 120.20(15) . . ?
C11 N1 Fe1 113.58(10) . . ?
C8 N2 Fe1 125.89(12) . . ?
C8 N2 C23 118.35(15) . . ?
C23 N2 Fe1 115.12(11) . . ?
C2 C1 S1 127.99(15) . . ?
C2 C1 C4 118.06(19) . . ?
C4 C1 S1 113.89(16) . . ?
C1 C2 H2 114.8 . . ?
C1 C2 C3 130.39(17) . . ?
C3 C2 H2 114.8 . . ?
N1 C3 C2 123.09(16) . . ?
N1 C3 C5 122.05(16) . . ?
C2 C3 C5 114.86(15) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 S2 127.47(16) . . ?
C7 C6 C9 118.5(2) . . ?
C9 C6 S2 113.98(17) . . ?
C6 C7 H7 115.1 . . ?
C6 C7 C8 129.76(19) . . ?
C8 C7 H7 115.1 . . ?
N2 C8 C7 123.05(17) . . ?
N2 C8 C10 122.45(16) . . ?
C7 C8 C10 114.48(17) . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 N1 118.46(16) . . ?
C16 C11 N1 119.77(16) . . ?
C16 C11 C12 121.52(17) . . ?
C11 C12 C17 121.26(16) . . ?
C13 C12 C11 117.90(18) . . ?
C13 C12 C17 120.84(18) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 C12 121.4(2) . . ?
C14 C13 H13 119.3 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 119.93(18) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 119.3 . . ?
C14 C15 C16 121.36(19) . . ?
C16 C15 H15 119.3 . . ?
C11 C16 C20 122.97(16) . . ?
C15 C16 C11 117.89(18) . . ?
C15 C16 C20 119.13(17) . . ?
C12 C17 H17 107.4 . . ?
C12 C17 C18 111.66(16) . . ?
C12 C17 C19 113.89(17) . . ?
C18 C17 H17 107.4 . . ?
C19 C17 H17 107.4 . . ?
C19 C17 C18 108.90(17) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20 108.0 . . ?
C16 C20 C21 111.21(17) . . ?
C16 C20 C22 111.59(16) . . ?
C21 C20 H20 108.0 . . ?
C22 C20 H20 108.0 . . ?
C22 C20 C21 109.89(17) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 N2 118.31(15) . . ?
C24 C23 C28 121.81(17) . . ?
C28 C23 N2 119.81(16) . . ?
C23 C24 C29 122.55(16) . . ?
C25 C24 C23 117.81(18) . . ?
C25 C24 C29 119.62(18) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 121.0(2) . . ?
C26 C25 H25 119.5 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.12(19) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 119.2 . . ?
C26 C27 C28 121.51(19) . . ?
C28 C27 H27 119.2 . . ?
C23 C28 C32 121.42(17) . . ?
C27 C28 C23 117.57(19) . . ?
C27 C28 C32 120.99(18) . . ?
C24 C29 H29 108.0 . . ?
C24 C29 C31 112.21(17) . . ?
C30 C29 C24 110.38(18) . . ?
C30 C29 H29 108.0 . . ?
C30 C29 C31 110.10(18) . . ?
C31 C29 H29 108.0 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 H32 107.3 . . ?
C28 C32 C33 111.03(19) . . ?
C28 C32 C34 113.81(19) . . ?
C33 C32 H32 107.3 . . ?
C33 C32 C34 109.88(19) . . ?
C34 C32 H32 107.3 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 S1 C1 C2 34.13(19) . . . . ?
Fe1 S1 C1 C4 -148.66(14) . . . . ?
Fe1 S2 C6 C7 32.94(19) . . . . ?
Fe1 S2 C6 C9 -150.24(14) . . . . ?
Fe1 N1 C3 C2 4.5(3) . . . . ?
Fe1 N1 C3 C5 -175.03(13) . . . . ?
Fe1 N1 C11 C12 -81.79(17) . . . . ?
Fe1 N1 C11 C16 92.56(17) . . . . ?
Fe1 N2 C8 C7 -1.4(3) . . . . ?
Fe1 N2 C8 C10 -179.50(14) . . . . ?
Fe1 N2 C23 C24 90.01(18) . . . . ?
Fe1 N2 C23 C28 -86.83(18) . . . . ?
S1 C1 C2 C3 -2.9(3) . . . . ?
S2 C6 C7 C8 2.1(3) . . . . ?
N1 C11 C12 C13 173.27(15) . . . . ?
N1 C11 C12 C17 -7.6(2) . . . . ?
N1 C11 C16 C15 -172.31(16) . . . . ?
N1 C11 C16 C20 6.7(3) . . . . ?
N2 C23 C24 C25 179.26(18) . . . . ?
N2 C23 C24 C29 -2.7(3) . . . . ?
N2 C23 C28 C27 -178.82(19) . . . . ?
N2 C23 C28 C32 -0.3(3) . . . . ?
C1 C2 C3 N1 -24.2(3) . . . . ?
C1 C2 C3 C5 155.3(2) . . . . ?
C3 N1 C11 C12 104.9(2) . . . . ?
C3 N1 C11 C16 -80.8(2) . . . . ?
C4 C1 C2 C3 180.0(2) . . . . ?
C6 C7 C8 N2 -25.4(3) . . . . ?
C6 C7 C8 C10 152.9(2) . . . . ?
C8 N2 C23 C24 -81.4(2) . . . . ?
C8 N2 C23 C28 101.8(2) . . . . ?
C9 C6 C7 C8 -174.58(19) . . . . ?
C11 N1 C3 C2 176.95(17) . . . . ?
C11 N1 C3 C5 -2.6(3) . . . . ?
C11 C12 C13 C14 -0.9(3) . . . . ?
C11 C12 C17 C18 -76.7(2) . . . . ?
C11 C12 C17 C19 159.43(18) . . . . ?
C11 C16 C20 C21 126.93(19) . . . . ?
C11 C16 C20 C22 -110.0(2) . . . . ?
C12 C11 C16 C15 1.9(3) . . . . ?
C12 C11 C16 C20 -179.15(16) . . . . ?
C12 C13 C14 C15 1.8(3) . . . . ?
C13 C12 C17 C18 102.4(2) . . . . ?
C13 C12 C17 C19 -21.5(3) . . . . ?
C13 C14 C15 C16 -0.9(3) . . . . ?
C14 C15 C16 C11 -0.9(3) . . . . ?
C14 C15 C16 C20 -179.97(18) . . . . ?
C15 C16 C20 C21 -54.1(2) . . . . ?
C15 C16 C20 C22 69.0(2) . . . . ?
C16 C11 C12 C13 -1.0(3) . . . . ?
C16 C11 C12 C17 178.13(16) . . . . ?
C17 C12 C13 C14 -179.99(18) . . . . ?
C23 N2 C8 C7 168.98(16) . . . . ?
C23 N2 C8 C10 -9.2(3) . . . . ?
C23 C24 C25 C26 0.7(3) . . . . ?
C23 C24 C29 C30 -115.8(2) . . . . ?
C23 C24 C29 C31 121.0(2) . . . . ?
C23 C28 C32 C33 -88.1(2) . . . . ?
C23 C28 C32 C34 147.3(2) . . . . ?
C24 C23 C28 C27 4.4(3) . . . . ?
C24 C23 C28 C32 -177.04(19) . . . . ?
C24 C25 C26 C27 1.9(4) . . . . ?
C25 C24 C29 C30 62.3(3) . . . . ?
C25 C24 C29 C31 -60.9(3) . . . . ?
C25 C26 C27 C28 -1.4(4) . . . . ?
C26 C27 C28 C23 -1.7(4) . . . . ?
C26 C27 C28 C32 179.7(2) . . . . ?
C27 C28 C32 C33 90.3(3) . . . . ?
C27 C28 C32 C34 -34.3(3) . . . . ?
C28 C23 C24 C25 -4.0(3) . . . . ?
C28 C23 C24 C29 174.11(19) . . . . ?
C29 C24 C25 C26 -177.4(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_q22053ja_0m
_database_code_depnum_ccdc_archive 'CCDC 2330328'
loop_
_audit_author_name
_audit_author_address
'Kuldip Singh'
;University of Leicester
United Kingdom
;
_audit_update_record             
;
2024-02-01 deposited with the CCDC.	2024-10-08 downloaded from the CCDC.
;
_audit_creation_date             2022-05-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6403)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H48 N4 S4 Zn2, 3[C7H8]'
_chemical_formula_sum            'C67 H72 N4 S4 Zn2'
_chemical_formula_weight         1192.26
_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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   9.9507(10)
_cell_length_b                   21.856(2)
_cell_length_c                   28.759(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.715(4)
_cell_angle_gamma                90
_cell_volume                     6254.1(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9075
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      72.493
_cell_measurement_theta_min      4.053
_shelx_estimated_absorpt_T_max   0.915
_shelx_estimated_absorpt_T_min   0.554
_exptl_absorpt_coefficient_mu    2.509
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5514
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1423 before and 0.0624 after correction.
The Ratio of minimum to maximum transmission is 0.7434.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2504
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 0.00 -1.00 0.0180
0.00 0.00 1.00 0.0170
-1.00 0.00 1.00 0.0560
1.00 0.00 -1.00 0.0250
0.00 1.00 0.00 0.1280
0.00 -1.00 0.00 0.1010
-1.00 -1.00 0.00 0.0740

_exptl_crystal_size_max          0.267
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.036
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0683
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            85614
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         73.718
_diffrn_reflns_theta_min         4.045
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker D8 Quest Photon III'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5944
_reflns_number_total             6247
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.896
_refine_diff_density_min         -0.848
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         6247
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1060
_refine_ls_R_factor_gt           0.1035
_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     
'w=1/[σ²(Fo²)+(0.0586P)²+126.9737P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2384
_refine_ls_wR_factor_ref         0.2401
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C7(H7), C12(H12), C13(H13), C15(H15), C16(H16), C19(H19), C20(H20),
 C22(H22), C23(H23)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.59778(8) 0.12841(3) 0.45642(2) 0.0317(2) Uani 1 1 d . . . . .
S1 S 0.77635(16) 0.07585(7) 0.48773(6) 0.0399(4) Uani 1 1 d . . . . .
S2 S 0.45362(18) 0.17678(7) 0.50576(5) 0.0423(4) Uani 1 1 d . . . . .
N1 N 0.5140(5) 0.0623(2) 0.41616(16) 0.0313(10) Uani 1 1 d . . . . .
N2 N 0.6477(5) 0.2014(2) 0.41555(16) 0.0338(11) Uani 1 1 d . . . . .
C1 C 0.7269(6) 0.0009(3) 0.4815(2) 0.0354(13) Uani 1 1 d . . . . .
C2 C 0.6236(6) -0.0226(3) 0.4565(2) 0.0368(13) Uani 1 1 d . . . . .
H2 H 0.611121 -0.065228 0.461317 0.044 Uiso 1 1 calc R U . . .
C3 C 0.5275(6) 0.0036(3) 0.4238(2) 0.0333(12) Uani 1 1 d . . . . .
C4 C 0.8147(7) -0.0433(3) 0.5096(3) 0.0468(16) Uani 1 1 d . . . . .
H4A H 0.905816 -0.043392 0.496994 0.070 Uiso 1 1 calc R U . . .
H4B H 0.776726 -0.084564 0.507515 0.070 Uiso 1 1 calc R U . . .
H4C H 0.818013 -0.030231 0.542153 0.070 Uiso 1 1 calc R U . . .
C5 C 0.4405(8) -0.0435(3) 0.3991(3) 0.0514(18) Uani 1 1 d . . . . .
H5A H 0.351510 -0.026084 0.392686 0.077 Uiso 1 1 calc R U . . .
H5B H 0.431388 -0.079731 0.418925 0.077 Uiso 1 1 calc R U . . .
H5C H 0.482494 -0.055255 0.369770 0.077 Uiso 1 1 calc R U . . .
C6 C 0.5065(6) 0.2517(3) 0.5034(2) 0.0313(12) Uani 1 1 d . . . . .
C7 C 0.5901(7) 0.2784(3) 0.4733(2) 0.0429(15) Uani 1 1 d . . . . .
H7 H 0.611357 0.319576 0.480972 0.051 Uiso 1 1 calc R U . . .
C8 C 0.6555(7) 0.2565(3) 0.4308(2) 0.0375(14) Uani 1 1 d . . . . .
C9 C 0.4508(7) 0.2921(3) 0.5408(3) 0.0502(17) Uani 1 1 d . . . . .
H9A H 0.352961 0.287354 0.541702 0.075 Uiso 1 1 calc R U . . .
H9B H 0.473126 0.334821 0.534051 0.075 Uiso 1 1 calc R U . . .
H9C H 0.490090 0.280403 0.570891 0.075 Uiso 1 1 calc R U . . .
C10 C 0.7255(9) 0.3070(3) 0.4042(3) 0.057(2) Uani 1 1 d . . . . .
H10A H 0.775443 0.289218 0.378341 0.086 Uiso 1 1 calc R U . . .
H10B H 0.787872 0.328662 0.425079 0.086 Uiso 1 1 calc R U . . .
H10C H 0.658345 0.335833 0.391983 0.086 Uiso 1 1 calc R U . . .
C11 C 0.6930(6) 0.1854(3) 0.36966(19) 0.0345(13) Uani 1 1 d . . . . .
C12 C 0.6301(7) 0.2113(4) 0.3309(2) 0.0450(16) Uani 1 1 d . . . . .
H12 H 0.558292 0.239453 0.334807 0.054 Uiso 1 1 calc R U . . .
C13 C 0.6721(7) 0.1962(4) 0.2867(2) 0.055(2) Uani 1 1 d . . . . .
H13 H 0.630039 0.214518 0.260389 0.067 Uiso 1 1 calc R U . . .
C14 C 0.7773(7) 0.1534(4) 0.2805(2) 0.0496(18) Uani 1 1 d . . . . .
C15 C 0.8333(7) 0.1267(4) 0.3190(2) 0.0444(16) Uani 1 1 d . . . . .
H15 H 0.901231 0.096627 0.315175 0.053 Uiso 1 1 calc R U . . .
C16 C 0.7941(6) 0.1422(3) 0.3635(2) 0.0360(13) Uani 1 1 d . . . . .
H16 H 0.835876 0.123383 0.389765 0.043 Uiso 1 1 calc R U . . .
C17 C 0.8338(7) 0.1403(5) 0.2325(2) 0.065(3) Uani 1 1 d . . . . .
H17A H 0.885077 0.176714 0.222511 0.078 Uiso 1 1 calc R U . . .
H17B H 0.898334 0.106040 0.235532 0.078 Uiso 1 1 calc R U . . .
C18 C 0.7339(6) 0.1245(4) 0.1945(2) 0.0430(16) Uani 1 1 d . . . . .
C19 C 0.7531(7) 0.1428(4) 0.1497(2) 0.0474(17) Uani 1 1 d . . . . .
H19 H 0.824741 0.170219 0.143363 0.057 Uiso 1 1 calc R U . . .
C20 C 0.6734(7) 0.1234(3) 0.1135(2) 0.0413(15) Uani 1 1 d . . . . .
H20 H 0.690349 0.137366 0.082815 0.050 Uiso 1 1 calc R U . . .
C21 C 0.5685(6) 0.0836(3) 0.12133(19) 0.0297(12) Uani 1 1 d . . . . .
C22 C 0.5421(6) 0.0661(3) 0.1669(2) 0.0400(14) Uani 1 1 d . . . . .
H22 H 0.467745 0.040335 0.173385 0.048 Uiso 1 1 calc R U . . .
C23 C 0.6240(7) 0.0863(4) 0.2024(2) 0.0505(19) Uani 1 1 d . . . . .
H23 H 0.605496 0.073884 0.233344 0.061 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
Zn1 S1 2.2909(17) . ?
Zn1 S2 2.2891(17) . ?
Zn1 N1 2.024(5) . ?
Zn1 N2 2.046(5) . ?
S1 C1 1.719(6) . ?
S2 C6 1.721(6) . ?
N1 C3 1.309(8) . ?
N1 C21 1.425(7) 2_655 ?
N2 C8 1.284(8) . ?
N2 C11 1.442(7) . ?
C1 C2 1.350(9) . ?
C1 C4 1.526(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.451(8) . ?
C3 C5 1.516(8) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.341(9) . ?
C6 C9 1.502(9) . ?
C7 H7 0.9500 . ?
C7 C8 1.473(9) . ?
C8 C10 1.518(9) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.392(9) . ?
C11 C16 1.393(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.382(10) . ?
C13 H13 0.9500 . ?
C13 C14 1.416(11) . ?
C14 C15 1.365(10) . ?
C14 C17 1.524(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.385(8) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.509(8) . ?
C18 C19 1.365(9) . ?
C18 C23 1.397(10) . ?
C19 H19 0.9500 . ?
C19 C20 1.369(9) . ?
C20 H20 0.9500 . ?
C20 C21 1.379(9) . ?
C21 C22 1.395(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.371(9) . ?
C23 H23 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
S2 Zn1 S1 118.49(7) . . ?
N1 Zn1 S1 100.31(15) . . ?
N1 Zn1 S2 115.29(15) . . ?
N1 Zn1 N2 109.19(19) . . ?
N2 Zn1 S1 115.08(16) . . ?
N2 Zn1 S2 98.91(16) . . ?
C1 S1 Zn1 102.6(2) . . ?
C6 S2 Zn1 102.7(2) . . ?
C3 N1 Zn1 124.3(4) . . ?
C3 N1 C21 120.2(5) . 2_655 ?
C21 N1 Zn1 115.4(4) 2_655 . ?
C8 N2 Zn1 123.3(4) . . ?
C8 N2 C11 121.4(5) . . ?
C11 N2 Zn1 114.7(4) . . ?
C2 C1 S1 129.3(5) . . ?
C2 C1 C4 117.9(6) . . ?
C4 C1 S1 112.8(5) . . ?
C1 C2 H2 113.3 . . ?
C1 C2 C3 133.4(6) . . ?
C3 C2 H2 113.3 . . ?
N1 C3 C2 124.1(5) . . ?
N1 C3 C5 122.1(6) . . ?
C2 C3 C5 113.8(6) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 S2 129.2(5) . . ?
C7 C6 C9 116.3(6) . . ?
C9 C6 S2 114.5(5) . . ?
C6 C7 H7 113.7 . . ?
C6 C7 C8 132.7(6) . . ?
C8 C7 H7 113.7 . . ?
N2 C8 C7 124.3(6) . . ?
N2 C8 C10 122.5(6) . . ?
C7 C8 C10 113.1(6) . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 N2 119.5(6) . . ?
C12 C11 C16 119.6(6) . . ?
C16 C11 N2 120.9(5) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0(7) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.4(6) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 C17 121.3(7) . . ?
C15 C14 C13 118.4(6) . . ?
C15 C14 C17 120.1(7) . . ?
C14 C15 H15 119.1 . . ?
C14 C15 C16 121.9(7) . . ?
C16 C15 H15 119.1 . . ?
C11 C16 H16 120.2 . . ?
C15 C16 C11 119.7(6) . . ?
C15 C16 H16 120.2 . . ?
C14 C17 H17A 108.1 . . ?
C14 C17 H17B 108.1 . . ?
H17A C17 H17B 107.3 . . ?
C18 C17 C14 116.9(6) . . ?
C18 C17 H17A 108.1 . . ?
C18 C17 H17B 108.1 . . ?
C19 C18 C17 121.3(6) . . ?
C19 C18 C23 116.7(6) . . ?
C23 C18 C17 121.9(6) . . ?
C18 C19 H19 118.6 . . ?
C18 C19 C20 122.7(7) . . ?
C20 C19 H19 118.6 . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.2(6) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 N1 120.8(5) . 2_655 ?
C20 C21 C22 118.6(5) . . ?
C22 C21 N1 120.5(5) . 2_655 ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.6(6) . . ?
C23 C22 H22 120.2 . . ?
C18 C23 H23 119.0 . . ?
C22 C23 C18 122.0(6) . . ?
C22 C23 H23 119.0 . . ?

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 S1 C1 C2 12.1(7) . . . . ?
Zn1 S1 C1 C4 -167.1(4) . . . . ?
Zn1 S2 C6 C7 13.0(6) . . . . ?
Zn1 S2 C6 C9 -166.5(4) . . . . ?
Zn1 N1 C3 C2 -12.0(9) . . . . ?
Zn1 N1 C3 C5 166.9(5) . . . . ?
Zn1 N2 C8 C7 -20.7(9) . . . . ?
Zn1 N2 C8 C10 164.2(5) . . . . ?
Zn1 N2 C11 C12 125.7(5) . . . . ?
Zn1 N2 C11 C16 -51.0(7) . . . . ?
S1 C1 C2 C3 6.4(12) . . . . ?
S2 C6 C7 C8 6.1(12) . . . . ?
N1 C21 C22 C23 178.9(6) 2_655 . . . ?
N2 C11 C12 C13 -179.6(6) . . . . ?
N2 C11 C16 C15 178.5(6) . . . . ?
C1 C2 C3 N1 -9.1(12) . . . . ?
C1 C2 C3 C5 171.9(7) . . . . ?
C4 C1 C2 C3 -174.5(7) . . . . ?
C6 C7 C8 N2 -4.4(12) . . . . ?
C6 C7 C8 C10 171.1(7) . . . . ?
C8 N2 C11 C12 -62.8(8) . . . . ?
C8 N2 C11 C16 120.5(7) . . . . ?
C9 C6 C7 C8 -174.4(7) . . . . ?
C11 N2 C8 C7 168.5(6) . . . . ?
C11 N2 C8 C10 -6.6(10) . . . . ?
C11 C12 C13 C14 1.2(11) . . . . ?
C12 C11 C16 C15 1.8(9) . . . . ?
C12 C13 C14 C15 1.6(11) . . . . ?
C12 C13 C14 C17 -174.4(7) . . . . ?
C13 C14 C15 C16 -2.8(11) . . . . ?
C13 C14 C17 C18 -51.5(12) . . . . ?
C14 C15 C16 C11 1.1(10) . . . . ?
C14 C17 C18 C19 144.7(8) . . . . ?
C14 C17 C18 C23 -40.8(12) . . . . ?
C15 C14 C17 C18 132.6(8) . . . . ?
C16 C11 C12 C13 -2.9(10) . . . . ?
C17 C14 C15 C16 173.3(7) . . . . ?
C17 C18 C19 C20 172.2(8) . . . . ?
C17 C18 C23 C22 -172.3(8) . . . . ?
C18 C19 C20 C21 0.0(12) . . . . ?
C19 C18 C23 C22 2.4(11) . . . . ?
C19 C20 C21 N1 -179.1(6) . . . 2_655 ?
C19 C20 C21 C22 2.9(10) . . . . ?
C20 C21 C22 C23 -3.1(10) . . . . ?
C21 N1 C3 C2 170.7(5) 2_655 . . . ?
C21 N1 C3 C5 -10.4(9) 2_655 . . . ?
C21 C22 C23 C18 0.4(11) . . . . ?
C23 C18 C19 C20 -2.6(11) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 656 electrons were 
found in a volume of 2596Å³ in 1 void per unit cell. 
This is consistent with the presence of 
3[C7H8] per Formula Unit 
which account for 600 electrons 
per unit cell.
;
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 0.251 -0.110 0.250 648.6 164.2 '3 toluene'
2 0.248 0.110 0.750 648.6 164.5 '3 toluene'
3 -0.077 0.390 0.250 648.6 164.2 '3 toluene'
4 -0.538 0.610 0.750 648.6 164.5 '3 toluene'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Toluene'
####################################################################### 
# 
# 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_q23064ja_0ma
_database_code_depnum_ccdc_archive 'CCDC 2330331'
loop_
_audit_author_name
_audit_author_address
'Kuldip Singh'
;University of Leicester
United Kingdom
;
_audit_update_record             
;
2024-02-01 deposited with the CCDC.	2024-10-08 downloaded from the CCDC.
;
_audit_creation_date             2023-03-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6403)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H48 Co N2 S2'
_chemical_formula_sum            'C34 H48 Co N2 S2'
_chemical_formula_weight         607.79
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_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_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.6374(5)
_cell_length_b                   9.3034(2)
_cell_length_c                   17.5098(4)
_cell_angle_alpha                90
_cell_angle_beta                 111.1160(10)
_cell_angle_gamma                90
_cell_volume                     3288.07(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9486
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      72.058
_cell_measurement_theta_min      4.381
_shelx_estimated_absorpt_T_max   0.628
_shelx_estimated_absorpt_T_min   0.421
_exptl_absorpt_coefficient_mu    5.447
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.3152
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1719 before and 0.0961 after correction.
The Ratio of minimum to maximum transmission is 0.4183.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1300
_exptl_crystal_size_max          0.192
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.094
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0808
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            39198
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.169
_diffrn_reflns_theta_min         4.381
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker D8 Quest Photon III'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5562
_reflns_number_total             6417
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.776
_refine_diff_density_min         -1.224
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         6417
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0582
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0752P)²+6.6777P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1477
_refine_ls_wR_factor_ref         0.1571
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C29(H29), C32(H32)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C8(H8), C9(H9), C10(H10), C19(H19), C25(H25), C26(H26), C27(H27)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C34(H34A,
 H34B,H34C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.26615(2) 0.34318(5) 0.71725(3) 0.01549(15) Uani 1 1 d . . . . .
S1 S 0.23396(4) 0.14244(8) 0.76316(5) 0.0258(2) Uani 1 1 d . . . . .
S2 S 0.32270(4) 0.31151(10) 0.63306(5) 0.0292(2) Uani 1 1 d . . . . .
N1 N 0.32333(12) 0.4218(3) 0.82690(16) 0.0168(5) Uani 1 1 d . . . . .
N2 N 0.18839(12) 0.4517(3) 0.64206(15) 0.0156(5) Uani 1 1 d . . . . .
C1 C 0.22084(16) 0.2146(4) 0.8468(2) 0.0230(7) Uani 1 1 d . . . . .
C2 C 0.25352(16) 0.3260(3) 0.89553(19) 0.0209(7) Uani 1 1 d . . . . .
H2 H 0.236888 0.353984 0.936649 0.025 Uiso 1 1 calc R U . . .
C3 C 0.30945(14) 0.4066(3) 0.89341(19) 0.0182(6) Uani 1 1 d . . . . .
C4 C 0.1674(2) 0.1372(5) 0.8670(3) 0.0414(10) Uani 1 1 d . . . . .
H4A H 0.124224 0.157233 0.824526 0.062 Uiso 1 1 calc R U . . .
H4B H 0.167397 0.170560 0.920076 0.062 Uiso 1 1 calc R U . . .
H4C H 0.175907 0.033514 0.869506 0.062 Uiso 1 1 calc R U . . .
C5 C 0.35190(17) 0.4708(4) 0.97422(19) 0.0244(7) Uani 1 1 d . . . . .
H5A H 0.372592 0.393565 1.013087 0.037 Uiso 1 1 calc R U . . .
H5B H 0.324341 0.529841 0.995702 0.037 Uiso 1 1 calc R U . . .
H5C H 0.386422 0.530793 0.966491 0.037 Uiso 1 1 calc R U . . .
C6 C 0.38732(14) 0.4749(3) 0.83117(17) 0.0164(6) Uani 1 1 d . . . . .
C7 C 0.39167(15) 0.6078(3) 0.79535(18) 0.0196(6) Uani 1 1 d . . . . .
C8 C 0.45291(17) 0.6510(4) 0.7949(2) 0.0256(7) Uani 1 1 d . . . . .
H8 H 0.456947 0.741405 0.771871 0.031 Uiso 1 1 calc R U . . .
C9 C 0.50827(16) 0.5641(4) 0.8274(2) 0.0280(8) Uani 1 1 d . . . . .
H9 H 0.549803 0.594766 0.826242 0.034 Uiso 1 1 calc R U . . .
C10 C 0.50302(16) 0.4334(4) 0.86142(19) 0.0251(7) Uani 1 1 d . . . . .
H10 H 0.541203 0.374292 0.882919 0.030 Uiso 1 1 calc R U . . .
C11 C 0.44304(15) 0.3855(4) 0.86512(18) 0.0192(6) Uani 1 1 d . . . . .
C12 C 0.33159(16) 0.7055(4) 0.7625(2) 0.0246(7) Uani 1 1 d . . . . .
H12 H 0.291958 0.643161 0.736144 0.029 Uiso 1 1 calc R U . . .
C13 C 0.32130(18) 0.7845(4) 0.8340(2) 0.0298(8) Uani 1 1 d . . . . .
H13A H 0.311433 0.714444 0.869857 0.045 Uiso 1 1 calc R U . . .
H13B H 0.284241 0.851902 0.812623 0.045 Uiso 1 1 calc R U . . .
H13C H 0.361664 0.837458 0.865227 0.045 Uiso 1 1 calc R U . . .
C14 C 0.3348(2) 0.8135(4) 0.6985(2) 0.0336(9) Uani 1 1 d . . . . .
H14A H 0.368336 0.886545 0.724833 0.050 Uiso 1 1 calc R U . . .
H14B H 0.291467 0.859913 0.673255 0.050 Uiso 1 1 calc R U . . .
H14C H 0.346478 0.763593 0.656359 0.050 Uiso 1 1 calc R U . . .
C15 C 0.44036(15) 0.2400(4) 0.9026(2) 0.0222(7) Uani 1 1 d . . . . .
H15 H 0.396166 0.231055 0.908250 0.027 Uiso 1 1 calc R U . . .
C16 C 0.44594(19) 0.1196(4) 0.8459(2) 0.0320(8) Uani 1 1 d . . . . .
H16A H 0.410405 0.129609 0.792277 0.048 Uiso 1 1 calc R U . . .
H16B H 0.442008 0.026280 0.869686 0.048 Uiso 1 1 calc R U . . .
H16C H 0.488976 0.125744 0.839322 0.048 Uiso 1 1 calc R U . . .
C17 C 0.49357(18) 0.2243(4) 0.9878(2) 0.0292(8) Uani 1 1 d . . . . .
H17A H 0.537445 0.223484 0.983405 0.044 Uiso 1 1 calc R U . . .
H17B H 0.486736 0.134037 1.012576 0.044 Uiso 1 1 calc R U . . .
H17C H 0.490638 0.305202 1.022205 0.044 Uiso 1 1 calc R U . . .
C18 C 0.30058(16) 0.4616(4) 0.5719(2) 0.0260(7) Uani 1 1 d . . . . .
C19 C 0.24568(16) 0.5455(4) 0.55701(19) 0.0228(7) Uani 1 1 d . . . . .
H19 H 0.245259 0.629777 0.526204 0.027 Uiso 1 1 calc R U . . .
C20 C 0.18877(15) 0.5292(3) 0.57936(18) 0.0189(6) Uani 1 1 d . . . . .
C21 C 0.3480(2) 0.4982(5) 0.5294(3) 0.0428(10) Uani 1 1 d . . . . .
H21A H 0.392597 0.511104 0.570216 0.064 Uiso 1 1 calc R U . . .
H21B H 0.333713 0.587312 0.498109 0.064 Uiso 1 1 calc R U . . .
H21C H 0.348441 0.419951 0.492105 0.064 Uiso 1 1 calc R U . . .
C22 C 0.12740(17) 0.6059(4) 0.5234(2) 0.0275(7) Uani 1 1 d . . . . .
H22A H 0.112252 0.560657 0.469254 0.041 Uiso 1 1 calc R U . . .
H22B H 0.137874 0.707115 0.518416 0.041 Uiso 1 1 calc R U . . .
H22C H 0.092370 0.599482 0.546441 0.041 Uiso 1 1 calc R U . . .
C23 C 0.12674(14) 0.4248(3) 0.65418(19) 0.0175(6) Uani 1 1 d . . . . .
C24 C 0.08445(16) 0.3154(4) 0.6087(2) 0.0245(7) Uani 1 1 d . . . . .
C25 C 0.02804(17) 0.2853(4) 0.6258(2) 0.0329(8) Uani 1 1 d . . . . .
H25 H -0.001346 0.212546 0.595430 0.039 Uiso 1 1 calc R U . . .
C26 C 0.01342(19) 0.3581(5) 0.6858(3) 0.0372(9) Uani 1 1 d . . . . .
H26 H -0.025342 0.334905 0.696728 0.045 Uiso 1 1 calc R U . . .
C27 C 0.05555(18) 0.4651(4) 0.7299(2) 0.0314(8) Uani 1 1 d . . . . .
H27 H 0.044974 0.516081 0.770595 0.038 Uiso 1 1 calc R U . . .
C28 C 0.11303(15) 0.4996(4) 0.7159(2) 0.0226(7) Uani 1 1 d . . . . .
C29 C 0.09759(17) 0.2321(4) 0.5409(2) 0.0288(8) Uani 1 1 d . . . . .
H29 H 0.139843 0.268403 0.536933 0.035 Uiso 1 1 calc R U . . .
C30 C 0.04186(19) 0.2559(5) 0.4580(2) 0.0367(9) Uani 1 1 d . . . . .
H30A H 0.000498 0.215457 0.459501 0.055 Uiso 1 1 calc R U . . .
H30B H 0.053269 0.208244 0.414889 0.055 Uiso 1 1 calc R U . . .
H30C H 0.036176 0.359130 0.446497 0.055 Uiso 1 1 calc R U . . .
C31 C 0.1053(2) 0.0706(4) 0.5595(3) 0.0474(11) Uani 1 1 d . . . . .
H31A H 0.141689 0.055004 0.611806 0.071 Uiso 1 1 calc R U . . .
H31B H 0.115135 0.021014 0.515781 0.071 Uiso 1 1 calc R U . . .
H31C H 0.064093 0.032673 0.562721 0.071 Uiso 1 1 calc R U . . .
C32 C 0.15772(16) 0.6213(4) 0.7636(2) 0.0247(7) Uani 1 1 d . . . . .
H32 H 0.204093 0.598032 0.768463 0.030 Uiso 1 1 calc R U . . .
C33 C 0.15750(19) 0.6410(4) 0.8504(2) 0.0331(9) Uani 1 1 d . . . . .
H33A H 0.114571 0.679645 0.847488 0.050 Uiso 1 1 calc R U . . .
H33B H 0.192760 0.707994 0.880741 0.050 Uiso 1 1 calc R U . . .
H33C H 0.165040 0.547968 0.878541 0.050 Uiso 1 1 calc R U . . .
C34 C 0.1384(2) 0.7623(4) 0.7165(2) 0.0366(9) Uani 1 1 d . . . . .
H34A H 0.146334 0.755059 0.665006 0.055 Uiso 1 1 calc R U . . .
H34B H 0.165021 0.840851 0.749558 0.055 Uiso 1 1 calc R U . . .
H34C H 0.091307 0.781653 0.704773 0.055 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 S1 2.2411(9) . ?
Co1 S2 2.2486(10) . ?
Co1 N1 2.010(3) . ?
Co1 N2 1.997(2) . ?
S1 C1 1.725(4) . ?
S2 C18 1.719(4) . ?
N1 C3 1.311(4) . ?
N1 C6 1.446(4) . ?
N2 C20 1.316(4) . ?
N2 C23 1.446(4) . ?
C1 C2 1.366(5) . ?
C1 C4 1.508(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.436(5) . ?
C3 C5 1.505(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.404(4) . ?
C6 C11 1.408(4) . ?
C7 C8 1.388(5) . ?
C7 C12 1.520(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.386(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.377(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.396(5) . ?
C11 C15 1.514(5) . ?
C12 H12 1.0000 . ?
C12 C13 1.536(5) . ?
C12 C14 1.524(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C16 1.530(5) . ?
C15 C17 1.529(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.365(5) . ?
C18 C21 1.508(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.428(5) . ?
C20 C22 1.515(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.408(4) . ?
C23 C28 1.405(5) . ?
C24 C25 1.387(5) . ?
C24 C29 1.528(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.378(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.382(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.389(5) . ?
C28 C32 1.528(5) . ?
C29 H29 1.0000 . ?
C29 C30 1.533(5) . ?
C29 C31 1.534(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32 1.0000 . ?
C32 C33 1.532(5) . ?
C32 C34 1.526(5) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Co1 S2 116.02(4) . . ?
N1 Co1 S1 97.15(8) . . ?
N1 Co1 S2 112.38(8) . . ?
N2 Co1 S1 111.15(8) . . ?
N2 Co1 S2 99.34(8) . . ?
N2 Co1 N1 121.89(10) . . ?
C1 S1 Co1 98.50(12) . . ?
C18 S2 Co1 101.91(12) . . ?
C3 N1 Co1 123.4(2) . . ?
C3 N1 C6 120.8(2) . . ?
C6 N1 Co1 114.97(19) . . ?
C20 N2 Co1 124.7(2) . . ?
C20 N2 C23 120.0(2) . . ?
C23 N2 Co1 114.73(18) . . ?
C2 C1 S1 128.2(3) . . ?
C2 C1 C4 118.9(3) . . ?
C4 C1 S1 112.8(3) . . ?
C1 C2 H2 115.4 . . ?
C1 C2 C3 129.2(3) . . ?
C3 C2 H2 115.4 . . ?
N1 C3 C2 123.0(3) . . ?
N1 C3 C5 122.3(3) . . ?
C2 C3 C5 114.7(3) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N1 119.6(3) . . ?
C7 C6 C11 121.6(3) . . ?
C11 C6 N1 118.6(3) . . ?
C6 C7 C12 120.7(3) . . ?
C8 C7 C6 118.4(3) . . ?
C8 C7 C12 120.8(3) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 120.9(3) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0(3) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.2 . . ?
C9 C10 C11 121.7(3) . . ?
C11 C10 H10 119.2 . . ?
C6 C11 C15 123.4(3) . . ?
C10 C11 C6 117.5(3) . . ?
C10 C11 C15 119.1(3) . . ?
C7 C12 H12 107.6 . . ?
C7 C12 C13 109.4(3) . . ?
C7 C12 C14 114.5(3) . . ?
C13 C12 H12 107.6 . . ?
C14 C12 H12 107.6 . . ?
C14 C12 C13 110.0(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15 107.8 . . ?
C11 C15 C16 110.5(3) . . ?
C11 C15 C17 112.1(3) . . ?
C16 C15 H15 107.8 . . ?
C17 C15 H15 107.8 . . ?
C17 C15 C16 110.8(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 S2 127.7(3) . . ?
C19 C18 C21 118.4(3) . . ?
C21 C18 S2 113.9(3) . . ?
C18 C19 H19 114.2 . . ?
C18 C19 C20 131.6(3) . . ?
C20 C19 H19 114.2 . . ?
N2 C20 C19 123.5(3) . . ?
N2 C20 C22 122.0(3) . . ?
C19 C20 C22 114.5(3) . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 N2 119.2(3) . . ?
C28 C23 N2 119.3(3) . . ?
C28 C23 C24 121.3(3) . . ?
C23 C24 C29 122.8(3) . . ?
C25 C24 C23 117.8(3) . . ?
C25 C24 C29 119.4(3) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 C24 121.8(3) . . ?
C26 C25 H25 119.1 . . ?
C25 C26 H26 120.2 . . ?
C25 C26 C27 119.5(3) . . ?
C27 C26 H26 120.2 . . ?
C26 C27 H27 119.3 . . ?
C26 C27 C28 121.3(4) . . ?
C28 C27 H27 119.3 . . ?
C23 C28 C32 121.4(3) . . ?
C27 C28 C23 118.2(3) . . ?
C27 C28 C32 120.4(3) . . ?
C24 C29 H29 108.2 . . ?
C24 C29 C30 111.1(3) . . ?
C24 C29 C31 111.6(3) . . ?
C30 C29 H29 108.2 . . ?
C30 C29 C31 109.3(3) . . ?
C31 C29 H29 108.2 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 H32 107.7 . . ?
C28 C32 C33 113.8(3) . . ?
C33 C32 H32 107.7 . . ?
C34 C32 C28 110.2(3) . . ?
C34 C32 H32 107.7 . . ?
C34 C32 C33 109.6(3) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 S1 C1 C2 -32.2(3) . . . . ?
Co1 S1 C1 C4 149.8(2) . . . . ?
Co1 S2 C18 C19 -22.2(3) . . . . ?
Co1 S2 C18 C21 159.6(3) . . . . ?
Co1 N1 C3 C2 3.2(4) . . . . ?
Co1 N1 C3 C5 -177.9(2) . . . . ?
Co1 N1 C6 C7 75.5(3) . . . . ?
Co1 N1 C6 C11 -99.0(3) . . . . ?
Co1 N2 C20 C19 0.0(4) . . . . ?
Co1 N2 C20 C22 178.4(2) . . . . ?
Co1 N2 C23 C24 -91.8(3) . . . . ?
Co1 N2 C23 C28 82.7(3) . . . . ?
S1 C1 C2 C3 -4.0(5) . . . . ?
S2 C18 C19 C20 -6.7(6) . . . . ?
N1 C6 C7 C8 -175.1(3) . . . . ?
N1 C6 C7 C12 8.4(4) . . . . ?
N1 C6 C11 C10 174.0(3) . . . . ?
N1 C6 C11 C15 -4.1(4) . . . . ?
N2 C23 C24 C25 175.5(3) . . . . ?
N2 C23 C24 C29 -5.8(4) . . . . ?
N2 C23 C28 C27 -175.9(3) . . . . ?
N2 C23 C28 C32 7.4(4) . . . . ?
C1 C2 C3 N1 26.1(5) . . . . ?
C1 C2 C3 C5 -152.9(3) . . . . ?
C3 N1 C6 C7 -114.7(3) . . . . ?
C3 N1 C6 C11 70.8(4) . . . . ?
C4 C1 C2 C3 173.8(3) . . . . ?
C6 N1 C3 C2 -165.8(3) . . . . ?
C6 N1 C3 C5 13.1(4) . . . . ?
C6 C7 C8 C9 1.3(5) . . . . ?
C6 C7 C12 C13 78.2(4) . . . . ?
C6 C7 C12 C14 -157.8(3) . . . . ?
C6 C11 C15 C16 106.5(3) . . . . ?
C6 C11 C15 C17 -129.4(3) . . . . ?
C7 C6 C11 C10 -0.4(4) . . . . ?
C7 C6 C11 C15 -178.5(3) . . . . ?
C7 C8 C9 C10 -0.5(5) . . . . ?
C8 C7 C12 C13 -98.2(4) . . . . ?
C8 C7 C12 C14 25.8(4) . . . . ?
C8 C9 C10 C11 -0.8(5) . . . . ?
C9 C10 C11 C6 1.2(5) . . . . ?
C9 C10 C11 C15 179.4(3) . . . . ?
C10 C11 C15 C16 -71.6(4) . . . . ?
C10 C11 C15 C17 52.5(4) . . . . ?
C11 C6 C7 C8 -0.8(4) . . . . ?
C11 C6 C7 C12 -177.3(3) . . . . ?
C12 C7 C8 C9 177.7(3) . . . . ?
C18 C19 C20 N2 23.4(6) . . . . ?
C18 C19 C20 C22 -155.1(4) . . . . ?
C20 N2 C23 C24 80.7(4) . . . . ?
C20 N2 C23 C28 -104.8(3) . . . . ?
C21 C18 C19 C20 171.4(3) . . . . ?
C23 N2 C20 C19 -171.7(3) . . . . ?
C23 N2 C20 C22 6.7(4) . . . . ?
C23 C24 C25 C26 -0.6(5) . . . . ?
C23 C24 C29 C30 -117.8(3) . . . . ?
C23 C24 C29 C31 119.9(4) . . . . ?
C23 C28 C32 C33 -152.0(3) . . . . ?
C23 C28 C32 C34 84.5(4) . . . . ?
C24 C23 C28 C27 -1.4(5) . . . . ?
C24 C23 C28 C32 -178.1(3) . . . . ?
C24 C25 C26 C27 0.6(6) . . . . ?
C25 C24 C29 C30 60.9(4) . . . . ?
C25 C24 C29 C31 -61.4(4) . . . . ?
C25 C26 C27 C28 -1.0(6) . . . . ?
C26 C27 C28 C23 1.4(5) . . . . ?
C26 C27 C28 C32 178.1(3) . . . . ?
C27 C28 C32 C33 31.4(4) . . . . ?
C27 C28 C32 C34 -92.1(4) . . . . ?
C28 C23 C24 C25 1.1(5) . . . . ?
C28 C23 C24 C29 179.8(3) . . . . ?
C29 C24 C25 C26 -179.4(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_q22063ja_0m
_database_code_depnum_ccdc_archive 'CCDC 2330327'
loop_
_audit_author_name
_audit_author_address
'Kuldip Singh'
;University of Leicester
United Kingdom
;
_audit_update_record             
;
2024-02-01 deposited with the CCDC.	2024-10-08 downloaded from the CCDC.
;
_audit_creation_date             2022-06-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6403)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H48 Co2 N4 S4, 3[C7H8]'
_chemical_formula_sum            'C67 H72 Co2 N4 S4'
_chemical_formula_weight         1179.38
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   9.9936(6)
_cell_length_b                   21.8180(12)
_cell_length_c                   28.6124(15)
_cell_angle_alpha                90
_cell_angle_beta                 91.482(3)
_cell_angle_gamma                90
_cell_volume                     6236.6(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9822
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      70.287
_cell_measurement_theta_min      4.053
_shelx_estimated_absorpt_T_max   0.707
_shelx_estimated_absorpt_T_min   0.310
_exptl_absorpt_coefficient_mu    5.737
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.4414
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1416 before and 0.0893 after correction.
The Ratio of minimum to maximum transmission is 0.5860.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2480
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.267
_exptl_crystal_size_mid          0.106
_exptl_crystal_size_min          0.065
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0783
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            42785
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.318
_diffrn_reflns_theta_min         4.052
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Quest Photon III'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5058
_reflns_number_total             5935
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         5935
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0643
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0619P)²+27.2534P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1556
_refine_ls_wR_factor_ref         0.1630
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C12 \\sim C13 \\sim C12 \\sim C9: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01 within 2A
3.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C7(H7), C8(H8), C10(H10), C11(H11), C14(H14), C15(H15), C17(H17),
 C18(H18), C20(H20)
3.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.39997(6) 0.37076(3) 0.04472(2) 0.03246(18) Uani 1 1 d . . . . .
S1 S 0.22635(10) 0.42439(4) 0.01336(3) 0.0417(2) Uani 1 1 d . . . . .
S2 S 0.46227(11) 0.32390(4) 0.50527(3) 0.0418(2) Uani 1 1 d . . . . .
N1 N 0.4847(3) 0.43618(14) 0.08330(9) 0.0326(6) Uani 1 1 d . . . . .
N2 N 0.6495(3) 0.29887(14) 0.41716(9) 0.0333(7) Uani 1 1 d . . . . .
C1 C 0.2732(4) 0.50001(17) 0.01895(13) 0.0386(8) Uani 1 1 d . . . . .
C2 C 0.3780(4) 0.52313(18) 0.04453(13) 0.0417(9) Uani 1 1 d . . . . .
H2 H 0.389713 0.566039 0.040773 0.050 Uiso 1 1 calc R U . . .
C3 C 0.4744(4) 0.49561(17) 0.07608(13) 0.0382(8) Uani 1 1 d . . . . .
C4 C 0.1850(5) 0.54342(19) -0.00822(17) 0.0534(11) Uani 1 1 d . . . . .
H4A H 0.184039 0.532052 -0.041365 0.080 Uiso 1 1 calc R U . . .
H4B H 0.219479 0.585251 -0.004582 0.080 Uiso 1 1 calc R U . . .
H4C H 0.093847 0.541376 0.003494 0.080 Uiso 1 1 calc R U . . .
C5 C 0.5651(5) 0.5413(2) 0.10075(17) 0.0561(12) Uani 1 1 d . . . . .
H5A H 0.515534 0.562211 0.125197 0.084 Uiso 1 1 calc R U . . .
H5B H 0.596333 0.571495 0.078153 0.084 Uiso 1 1 calc R U . . .
H5C H 0.642115 0.519832 0.114910 0.084 Uiso 1 1 calc R U . . .
C6 C 0.5706(4) 0.41510(18) 0.12077(12) 0.0353(8) Uani 1 1 d . . . . .
C7 C 0.6751(4) 0.3759(2) 0.11277(12) 0.0429(9) Uani 1 1 d . . . . .
H7 H 0.691211 0.362627 0.081788 0.051 Uiso 1 1 calc R U . . .
C8 C 0.7567(4) 0.3555(2) 0.14899(13) 0.0505(11) Uani 1 1 d . . . . .
H8 H 0.829246 0.328935 0.142511 0.061 Uiso 1 1 calc R U . . .
C9 C 0.7350(4) 0.3729(3) 0.19464(13) 0.0553(11) Uani 1 1 d . U . . .
C10 C 0.6257(4) 0.4108(3) 0.20295(13) 0.0539(12) Uani 1 1 d . . . . .
H10 H 0.607968 0.422727 0.234107 0.065 Uiso 1 1 calc R U . . .
C11 C 0.5428(4) 0.4313(2) 0.16699(12) 0.0449(10) Uani 1 1 d . . . . .
H11 H 0.467521 0.456154 0.173449 0.054 Uiso 1 1 calc R U . . .
C12 C 0.8342(5) 0.3573(3) 0.23353(14) 0.0662(12) Uani 1 1 d . U . . .
H12A H 0.897696 0.391942 0.236927 0.079 Uiso 1 1 calc R U . . .
H12B H 0.886183 0.321169 0.223622 0.079 Uiso 1 1 calc R U . . .
C13 C 0.7788(4) 0.3437(3) 0.28145(13) 0.0605(12) Uani 1 1 d . U . . .
C14 C 0.6721(5) 0.3037(3) 0.28709(14) 0.0604(14) Uani 1 1 d . . . . .
H14 H 0.628193 0.286294 0.260389 0.072 Uiso 1 1 calc R U . . .
C15 C 0.6294(4) 0.2889(2) 0.33156(13) 0.0462(10) Uani 1 1 d . . . . .
H15 H 0.555269 0.262193 0.335152 0.055 Uiso 1 1 calc R U . . .
C16 C 0.6946(4) 0.31313(19) 0.37054(12) 0.0390(9) Uani 1 1 d . . . . .
C17 C 0.7976(4) 0.3545(2) 0.36470(13) 0.0438(9) Uani 1 1 d . . . . .
H17 H 0.840173 0.372890 0.391245 0.053 Uiso 1 1 calc R U . . .
C18 C 0.8385(5) 0.3691(2) 0.32057(14) 0.0559(12) Uani 1 1 d . . . . .
H18 H 0.909705 0.397477 0.317089 0.067 Uiso 1 1 calc R U . . .
C19 C 0.5070(4) 0.24757(17) 0.50312(12) 0.0357(8) Uani 1 1 d . . . . .
C20 C 0.5880(4) 0.22023(17) 0.47259(14) 0.0416(9) Uani 1 1 d . . . . .
H20 H 0.607521 0.178688 0.480034 0.050 Uiso 1 1 calc R U . . .
C21 C 0.6509(4) 0.24136(18) 0.43105(12) 0.0390(9) Uani 1 1 d . . . . .
C22 C 0.4454(5) 0.2092(2) 0.54067(15) 0.0516(11) Uani 1 1 d . . . . .
H22A H 0.473927 0.224845 0.571460 0.077 Uiso 1 1 calc R U . . .
H22B H 0.474553 0.166574 0.537496 0.077 Uiso 1 1 calc R U . . .
H22C H 0.347629 0.211298 0.537501 0.077 Uiso 1 1 calc R U . . .
C23 C 0.7235(5) 0.1925(2) 0.40410(16) 0.0581(12) Uani 1 1 d . . . . .
H23A H 0.658946 0.169629 0.384489 0.087 Uiso 1 1 calc R U . . .
H23B H 0.768553 0.164340 0.426068 0.087 Uiso 1 1 calc R U . . .
H23C H 0.789960 0.211794 0.384272 0.087 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 S1 2.2593(11) . ?
Co1 S2 2.2560(11) 2_655 ?
Co1 N1 1.981(3) . ?
Co1 N2 1.980(3) 2_655 ?
S1 C1 1.721(4) . ?
S2 C19 1.726(4) . ?
N1 C3 1.317(5) . ?
N1 C6 1.432(5) . ?
N2 C16 1.453(4) . ?
N2 C21 1.316(5) . ?
C1 C2 1.359(6) . ?
C1 C4 1.498(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.435(6) . ?
C3 C5 1.509(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.374(6) . ?
C6 C11 1.403(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.376(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.383(6) . ?
C9 C10 1.395(6) . ?
C9 C12 1.510(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.378(6) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.521(6) . ?
C13 C14 1.391(7) . ?
C13 C18 1.372(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.391(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.382(5) . ?
C16 C17 1.382(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.375(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.346(6) . ?
C19 C22 1.506(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.435(6) . ?
C21 C23 1.512(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2 Co1 S1 117.25(4) 2_655 . ?
N1 Co1 S1 99.27(9) . . ?
N1 Co1 S2 114.88(9) . 2_655 ?
N2 Co1 S1 115.39(10) 2_655 . ?
N2 Co1 S2 98.94(9) 2_655 2_655 ?
N2 Co1 N1 111.91(11) 2_655 . ?
C1 S1 Co1 104.79(14) . . ?
C19 S2 Co1 104.58(14) . 2_655 ?
C3 N1 Co1 126.3(3) . . ?
C3 N1 C6 118.5(3) . . ?
C6 N1 Co1 115.2(2) . . ?
C16 N2 Co1 115.1(2) . 2_655 ?
C21 N2 Co1 126.1(2) . 2_655 ?
C21 N2 C16 118.7(3) . . ?
C2 C1 S1 127.6(3) . . ?
C2 C1 C4 118.7(4) . . ?
C4 C1 S1 113.8(3) . . ?
C1 C2 H2 113.6 . . ?
C1 C2 C3 132.8(4) . . ?
C3 C2 H2 113.6 . . ?
N1 C3 C2 124.0(3) . . ?
N1 C3 C5 122.2(4) . . ?
C2 C3 C5 113.8(4) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N1 121.2(3) . . ?
C7 C6 C11 118.9(3) . . ?
C11 C6 N1 119.7(3) . . ?
C6 C7 H7 119.5 . . ?
C6 C7 C8 120.9(4) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 H8 119.4 . . ?
C7 C8 C9 121.2(4) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 C10 117.8(4) . . ?
C8 C9 C12 121.2(4) . . ?
C10 C9 C12 120.7(4) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 C9 121.5(4) . . ?
C11 C10 H10 119.2 . . ?
C6 C11 H11 120.3 . . ?
C10 C11 C6 119.5(4) . . ?
C10 C11 H11 120.3 . . ?
C9 C12 H12A 107.9 . . ?
C9 C12 H12B 107.9 . . ?
C9 C12 C13 117.5(4) . . ?
H12A C12 H12B 107.2 . . ?
C13 C12 H12A 107.9 . . ?
C13 C12 H12B 107.9 . . ?
C14 C13 C12 121.7(4) . . ?
C18 C13 C12 119.7(5) . . ?
C18 C13 C14 118.5(4) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.4(4) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0(4) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 N2 120.5(4) . . ?
C17 C16 N2 120.0(3) . . ?
C17 C16 C15 119.3(4) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.2(4) . . ?
C18 C17 H17 119.9 . . ?
C13 C18 C17 121.5(5) . . ?
C13 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C20 C19 S2 127.7(3) . . ?
C20 C19 C22 118.7(4) . . ?
C22 C19 S2 113.5(3) . . ?
C19 C20 H20 113.6 . . ?
C19 C20 C21 132.8(4) . . ?
C21 C20 H20 113.6 . . ?
N2 C21 C20 123.7(3) . . ?
N2 C21 C23 121.3(4) . . ?
C20 C21 C23 115.0(4) . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 S1 C1 C2 -11.7(4) . . . . ?
Co1 S1 C1 C4 168.3(3) . . . . ?
Co1 S2 C19 C20 -10.8(4) 2_655 . . . ?
Co1 S2 C19 C22 169.1(3) 2_655 . . . ?
Co1 N1 C3 C2 13.3(5) . . . . ?
Co1 N1 C3 C5 -166.6(3) . . . . ?
Co1 N1 C6 C7 54.8(4) . . . . ?
Co1 N1 C6 C11 -120.9(3) . . . . ?
Co1 N2 C16 C15 -121.9(3) 2_655 . . . ?
Co1 N2 C16 C17 53.6(4) 2_655 . . . ?
Co1 N2 C21 C20 14.6(5) 2_655 . . . ?
Co1 N2 C21 C23 -163.8(3) 2_655 . . . ?
S1 C1 C2 C3 -4.6(7) . . . . ?
S2 C19 C20 C21 -7.1(7) . . . . ?
N1 C6 C7 C8 -179.6(4) . . . . ?
N1 C6 C11 C10 179.9(4) . . . . ?
N2 C16 C17 C18 -178.6(4) . . . . ?
C1 C2 C3 N1 6.4(7) . . . . ?
C1 C2 C3 C5 -173.7(4) . . . . ?
C3 N1 C6 C7 -121.9(4) . . . . ?
C3 N1 C6 C11 62.5(5) . . . . ?
C4 C1 C2 C3 175.5(4) . . . . ?
C6 N1 C3 C2 -170.5(3) . . . . ?
C6 N1 C3 C5 9.6(5) . . . . ?
C6 C7 C8 C9 1.1(7) . . . . ?
C7 C6 C11 C10 4.2(6) . . . . ?
C7 C8 C9 C10 1.4(7) . . . . ?
C7 C8 C9 C12 -172.0(5) . . . . ?
C8 C9 C10 C11 -1.1(8) . . . . ?
C8 C9 C12 C13 -145.9(5) . . . . ?
C9 C10 C11 C6 -1.7(7) . . . . ?
C9 C12 C13 C14 47.9(8) . . . . ?
C9 C12 C13 C18 -135.0(5) . . . . ?
C10 C9 C12 C13 40.9(8) . . . . ?
C11 C6 C7 C8 -3.9(6) . . . . ?
C12 C9 C10 C11 172.4(5) . . . . ?
C12 C13 C14 C15 175.7(5) . . . . ?
C12 C13 C18 C17 -175.3(5) . . . . ?
C13 C14 C15 C16 -1.3(7) . . . . ?
C14 C13 C18 C17 1.9(7) . . . . ?
C14 C15 C16 N2 179.0(4) . . . . ?
C14 C15 C16 C17 3.5(6) . . . . ?
C15 C16 C17 C18 -3.0(6) . . . . ?
C16 N2 C21 C20 -168.9(3) . . . . ?
C16 N2 C21 C23 12.7(5) . . . . ?
C16 C17 C18 C13 0.3(7) . . . . ?
C18 C13 C14 C15 -1.4(8) . . . . ?
C19 C20 C21 N2 7.7(7) . . . . ?
C19 C20 C21 C23 -173.7(4) . . . . ?
C21 N2 C16 C15 61.2(5) . . . . ?
C21 N2 C16 C17 -123.3(4) . . . . ?
C22 C19 C20 C21 173.0(4) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 620 electrons were 
found in a volume of 2600Å³ in 1 void per unit cell. 
This is consistent with the presence of 
3[C7H8] per Formula Unit 
which account for 600 electrons 
per unit cell.
;
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 -0.065 0.108 0.250 649.9 154.5 '3 toluene'
2 -0.851 -0.108 0.750 649.9 152.7 '3 toluene'
3 -0.315 0.392 0.750 649.9 152.7 '3 toluene'
4 -0.031 0.608 0.250 649.9 154.5 '3 toluene'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_q22057ja_0m
_database_code_depnum_ccdc_archive 'CCDC 2330326'
loop_
_audit_author_name
_audit_author_address
'Kuldip Singh'
;University of Leicester
United Kingdom
;
_audit_update_record             
;
2024-02-01 deposited with the CCDC.	2024-10-08 downloaded from the CCDC.
;
_audit_creation_date             2022-06-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H48 Fe2 N4 S4, 3[C7H8]'
_chemical_formula_sum            'C67 H72 Fe2 N4 S4'
_chemical_formula_weight         1173.22
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   9.9942(4)
_cell_length_b                   21.9148(9)
_cell_length_c                   28.5389(11)
_cell_angle_alpha                90
_cell_angle_beta                 91.974(3)
_cell_angle_gamma                90
_cell_volume                     6246.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6385
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      70.078
_cell_measurement_theta_min      4.035
_shelx_estimated_absorpt_T_max   0.793
_shelx_estimated_absorpt_T_min   0.363
_exptl_absorpt_coefficient_mu    5.292
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.5063
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1200 before and 0.0751 after correction.
The Ratio of minimum to maximum transmission is 0.6721.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2472
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.166
_exptl_crystal_size_min          0.046
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0958
_diffrn_reflns_av_unetI/netI     0.0765
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            26567
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.420
_diffrn_reflns_theta_min         3.099
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 Quest Photon III'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3970
_reflns_number_total             5939
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.634
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         5939
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0967
_refine_ls_R_factor_gt           0.0637
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0977P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1674
_refine_ls_wR_factor_ref         0.1838
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C7(H7), C8(H8), C10(H10), C11(H11), C14(H14), C15(H15), C17(H17),
 C18(H18), C20(H20)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Fe1 Fe 0.60015(6) 0.63025(3) 0.45366(2) 0.0310(2) Uani 1 1 d . . . . .
S1 S 0.77498(10) 0.57390(5) 0.48582(4) 0.0397(3) Uani 1 1 d . . . . .
S2 S 0.53485(11) 0.67808(5) -0.00629(4) 0.0393(3) Uani 1 1 d . . . . .
N1 N 0.5147(3) 0.56231(14) 0.41629(11) 0.0311(7) Uani 1 1 d . . . . .
N2 N 0.3534(3) 0.70558(14) 0.08266(11) 0.0306(7) Uani 1 1 d . . . . .
C1 C 0.7253(4) 0.49932(18) 0.48126(14) 0.0347(9) Uani 1 1 d . . . . .
C2 C 0.6188(4) 0.47550(19) 0.45574(14) 0.0377(10) Uani 1 1 d . . . . .
H2 H 0.605944 0.433018 0.460459 0.045 Uiso 1 1 calc R U . . .
C3 C 0.5238(4) 0.50230(19) 0.42349(14) 0.0344(9) Uani 1 1 d . . . . .
C4 C 0.8141(4) 0.45515(19) 0.50860(17) 0.0486(12) Uani 1 1 d . . . . .
H4A H 0.906481 0.459190 0.498572 0.073 Uiso 1 1 calc R U . . .
H4B H 0.782833 0.413354 0.502814 0.073 Uiso 1 1 calc R U . . .
H4C H 0.810541 0.464273 0.542156 0.073 Uiso 1 1 calc R U . . .
C5 C 0.4310(5) 0.4583(2) 0.39879(18) 0.0541(13) Uani 1 1 d . . . . .
H5A H 0.350264 0.479884 0.387539 0.081 Uiso 1 1 calc R U . . .
H5B H 0.406212 0.425966 0.420569 0.081 Uiso 1 1 calc R U . . .
H5C H 0.475841 0.440259 0.372112 0.081 Uiso 1 1 calc R U . . .
C6 C 0.4295(4) 0.58423(19) 0.37799(13) 0.0325(9) Uani 1 1 d . . . . .
C7 C 0.3274(4) 0.6233(2) 0.38674(14) 0.0390(10) Uani 1 1 d . . . . .
H7 H 0.311640 0.635192 0.418077 0.047 Uiso 1 1 calc R U . . .
C8 C 0.2466(4) 0.6458(2) 0.35054(16) 0.0490(12) Uani 1 1 d . . . . .
H8 H 0.176402 0.673324 0.357170 0.059 Uiso 1 1 calc R U . . .
C9 C 0.2669(4) 0.6285(2) 0.30464(14) 0.0493(13) Uani 1 1 d . . . . .
C10 C 0.3723(4) 0.5903(3) 0.29598(14) 0.0535(14) Uani 1 1 d . . . . .
H10 H 0.389057 0.578519 0.264680 0.064 Uiso 1 1 calc R U . . .
C11 C 0.4538(4) 0.5688(2) 0.33217(14) 0.0450(11) Uani 1 1 d . . . . .
H11 H 0.527464 0.543189 0.325565 0.054 Uiso 1 1 calc R U . . .
C12 C 0.1667(5) 0.6466(3) 0.26587(16) 0.0741(19) Uani 1 1 d . . . . .
H12A H 0.117308 0.682949 0.276515 0.089 Uiso 1 1 calc R U . . .
H12B H 0.100874 0.613081 0.261850 0.089 Uiso 1 1 calc R U . . .
C13 C 0.2220(4) 0.6609(3) 0.21807(15) 0.0563(14) Uani 1 1 d . . . . .
C14 C 0.3319(4) 0.6978(3) 0.21238(15) 0.0559(14) Uani 1 1 d . . . . .
H14 H 0.379192 0.712857 0.239409 0.067 Uiso 1 1 calc R U . . .
C15 C 0.3754(4) 0.7136(2) 0.16847(14) 0.0462(12) Uani 1 1 d . . . . .
H15 H 0.450990 0.739536 0.165770 0.055 Uiso 1 1 calc R U . . .
C16 C 0.3092(4) 0.69180(19) 0.12850(13) 0.0349(10) Uani 1 1 d . . . . .
C17 C 0.2019(4) 0.6515(2) 0.13465(15) 0.0434(11) Uani 1 1 d . . . . .
H17 H 0.157301 0.634034 0.107939 0.052 Uiso 1 1 calc R U . . .
C18 C 0.1606(4) 0.6369(2) 0.17842(16) 0.0507(12) Uani 1 1 d . . . . .
H18 H 0.087674 0.609601 0.181488 0.061 Uiso 1 1 calc R U . . .
C19 C 0.4946(4) 0.75410(17) -0.00440(13) 0.0306(9) Uani 1 1 d . . . . .
C20 C 0.4179(4) 0.78292(18) 0.02671(14) 0.0363(10) Uani 1 1 d . . . . .
H20 H 0.402921 0.824807 0.019728 0.044 Uiso 1 1 calc R U . . .
C21 C 0.3540(4) 0.76240(19) 0.06861(14) 0.0358(9) Uani 1 1 d . . . . .
C22 C 0.5589(5) 0.7911(2) -0.04154(16) 0.0461(11) Uani 1 1 d . . . . .
H22A H 0.656407 0.789744 -0.036705 0.069 Uiso 1 1 calc R U . . .
H22B H 0.528126 0.833450 -0.039781 0.069 Uiso 1 1 calc R U . . .
H22C H 0.534271 0.774248 -0.072466 0.069 Uiso 1 1 calc R U . . .
C23 C 0.2848(5) 0.8119(2) 0.09542(18) 0.0579(14) Uani 1 1 d . . . . .
H23A H 0.215710 0.793640 0.114533 0.087 Uiso 1 1 calc R U . . .
H23B H 0.243308 0.841034 0.073313 0.087 Uiso 1 1 calc R U . . .
H23C H 0.350505 0.833112 0.115836 0.087 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
Fe1 S1 2.3043(12) . ?
Fe1 S2 2.3056(11) 2_655 ?
Fe1 N1 2.005(3) . ?
Fe1 N2 2.012(3) 2_655 ?
S1 C1 1.712(4) . ?
S2 C19 1.715(4) . ?
N1 C3 1.334(5) . ?
N1 C6 1.444(5) . ?
N2 C16 1.428(5) . ?
N2 C21 1.308(5) . ?
C1 C2 1.372(6) . ?
C1 C4 1.512(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.426(6) . ?
C3 C5 1.497(6) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.361(6) . ?
C6 C11 1.380(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.380(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.385(6) . ?
C9 C10 1.376(6) . ?
C9 C12 1.519(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.376(6) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.522(6) . ?
C13 C14 1.377(7) . ?
C13 C18 1.373(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.385(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.384(6) . ?
C16 C17 1.406(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.366(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.349(6) . ?
C19 C22 1.497(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.446(6) . ?
C21 C23 1.509(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Fe1 S2 115.90(5) . 2_655 ?
N1 Fe1 S1 96.73(10) . . ?
N1 Fe1 S2 115.86(9) . 2_655 ?
N1 Fe1 N2 115.91(13) . 2_655 ?
N2 Fe1 S1 117.37(9) 2_655 . ?
N2 Fe1 S2 96.48(10) 2_655 2_655 ?
C1 S1 Fe1 105.52(14) . . ?
C19 S2 Fe1 106.13(14) . 2_655 ?
C3 N1 Fe1 128.7(3) . . ?
C3 N1 C6 118.7(3) . . ?
C6 N1 Fe1 112.6(2) . . ?
C16 N2 Fe1 112.5(2) . 2_655 ?
C21 N2 Fe1 128.3(3) . 2_655 ?
C21 N2 C16 119.1(3) . . ?
C2 C1 S1 128.4(3) . . ?
C2 C1 C4 117.5(4) . . ?
C4 C1 S1 114.1(3) . . ?
C1 C2 H2 113.8 . . ?
C1 C2 C3 132.3(4) . . ?
C3 C2 H2 113.8 . . ?
N1 C3 C2 123.1(4) . . ?
N1 C3 C5 121.6(4) . . ?
C2 C3 C5 115.3(4) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N1 119.8(3) . . ?
C7 C6 C11 119.0(4) . . ?
C11 C6 N1 121.1(4) . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.7(4) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 119.7 . . ?
C7 C8 C9 120.7(4) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 C12 120.2(4) . . ?
C10 C9 C8 118.3(4) . . ?
C10 C9 C12 121.2(4) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.7(4) . . ?
C11 C10 H10 119.6 . . ?
C6 C11 H11 119.7 . . ?
C10 C11 C6 120.6(4) . . ?
C10 C11 H11 119.7 . . ?
C9 C12 H12A 108.0 . . ?
C9 C12 H12B 108.0 . . ?
C9 C12 C13 117.1(4) . . ?
H12A C12 H12B 107.3 . . ?
C13 C12 H12A 108.0 . . ?
C13 C12 H12B 108.0 . . ?
C14 C13 C12 122.9(4) . . ?
C18 C13 C12 119.6(5) . . ?
C18 C13 C14 117.6(4) . . ?
C13 C14 H14 119.0 . . ?
C13 C14 C15 122.0(4) . . ?
C15 C14 H14 119.0 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.2(4) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 N2 121.9(4) . . ?
C15 C16 C17 117.4(4) . . ?
C17 C16 N2 120.6(4) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 121.1(4) . . ?
C18 C17 H17 119.5 . . ?
C13 C18 H18 119.2 . . ?
C17 C18 C13 121.6(5) . . ?
C17 C18 H18 119.2 . . ?
C20 C19 S2 127.9(3) . . ?
C20 C19 C22 118.7(4) . . ?
C22 C19 S2 113.3(3) . . ?
C19 C20 H20 113.8 . . ?
C19 C20 C21 132.5(4) . . ?
C21 C20 H20 113.8 . . ?
N2 C21 C20 123.8(3) . . ?
N2 C21 C23 121.4(4) . . ?
C20 C21 C23 114.8(4) . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 S1 C1 C2 12.4(4) . . . . ?
Fe1 S1 C1 C4 -168.9(3) . . . . ?
Fe1 S2 C19 C20 10.6(4) 2_655 . . . ?
Fe1 S2 C19 C22 -171.7(3) 2_655 . . . ?
Fe1 N1 C3 C2 -11.8(5) . . . . ?
Fe1 N1 C3 C5 166.5(3) . . . . ?
Fe1 N1 C6 C7 -56.1(4) . . . . ?
Fe1 N1 C6 C11 120.5(4) . . . . ?
Fe1 N2 C16 C15 120.1(4) 2_655 . . . ?
Fe1 N2 C16 C17 -55.0(4) 2_655 . . . ?
Fe1 N2 C21 C20 -14.6(6) 2_655 . . . ?
Fe1 N2 C21 C23 164.6(3) 2_655 . . . ?
S1 C1 C2 C3 4.9(7) . . . . ?
S2 C19 C20 C21 4.7(7) . . . . ?
N1 C6 C7 C8 178.6(4) . . . . ?
N1 C6 C11 C10 -179.7(4) . . . . ?
N2 C16 C17 C18 178.6(4) . . . . ?
C1 C2 C3 N1 -8.2(7) . . . . ?
C1 C2 C3 C5 173.4(4) . . . . ?
C3 N1 C6 C7 121.8(4) . . . . ?
C3 N1 C6 C11 -61.6(5) . . . . ?
C4 C1 C2 C3 -173.8(4) . . . . ?
C6 N1 C3 C2 170.7(3) . . . . ?
C6 N1 C3 C5 -11.0(5) . . . . ?
C6 C7 C8 C9 0.7(7) . . . . ?
C7 C6 C11 C10 -3.0(6) . . . . ?
C7 C8 C9 C10 -2.3(7) . . . . ?
C7 C8 C9 C12 171.8(5) . . . . ?
C8 C9 C10 C11 1.2(7) . . . . ?
C8 C9 C12 C13 145.2(5) . . . . ?
C9 C10 C11 C6 1.4(7) . . . . ?
C9 C12 C13 C14 -46.4(8) . . . . ?
C9 C12 C13 C18 134.3(5) . . . . ?
C10 C9 C12 C13 -40.9(8) . . . . ?
C11 C6 C7 C8 2.0(6) . . . . ?
C12 C9 C10 C11 -172.8(5) . . . . ?
C12 C13 C14 C15 -175.6(5) . . . . ?
C12 C13 C18 C17 176.0(5) . . . . ?
C13 C14 C15 C16 -0.7(7) . . . . ?
C14 C13 C18 C17 -3.4(7) . . . . ?
C14 C15 C16 N2 -178.1(4) . . . . ?
C14 C15 C16 C17 -2.8(6) . . . . ?
C15 C16 C17 C18 3.2(6) . . . . ?
C16 N2 C21 C20 168.8(4) . . . . ?
C16 N2 C21 C23 -12.1(6) . . . . ?
C16 C17 C18 C13 -0.1(7) . . . . ?
C18 C13 C14 C15 3.8(8) . . . . ?
C19 C20 C21 N2 -5.2(7) . . . . ?
C19 C20 C21 C23 175.5(4) . . . . ?
C21 N2 C16 C15 -62.7(5) . . . . ?
C21 N2 C16 C17 122.2(4) . . . . ?
C22 C19 C20 C21 -172.9(4) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 552 electrons were 
found in a volume of 2604Å³ in 1 void per unit cell. 
This is consistent with the presence of 
3[C7H8] per Formula Unit 
which account for 600 electrons 
per unit cell.
;
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 -0.224 -0.104 0.250 650.9 138.1 '3 C7H8'
2 -0.119 0.104 0.750 650.9 139.5 '3 C7H8'
3 -0.898 0.396 0.250 650.9 138.1 '3 C7H8'
4 -0.556 0.604 0.750 650.9 139.5 '3 C7H8'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_q22099ja_0m
_database_code_depnum_ccdc_archive 'CCDC 2330332'
loop_
_audit_author_name
_audit_author_address
'Kuldip Singh'
;University of Leicester
United Kingdom
;
_audit_update_record             
;
2024-02-01 deposited with the CCDC.	2024-10-08 downloaded from the CCDC.
;
_audit_creation_date             2022-11-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6403)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H48 N2 S2 Zn'
_chemical_formula_sum            'C34 H48 N2 S2 Zn'
_chemical_formula_weight         614.23
_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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   25.2518(5)
_cell_length_b                   18.8208(3)
_cell_length_c                   16.8718(3)
_cell_angle_alpha                90
_cell_angle_beta                 123.9170(10)
_cell_angle_gamma                90
_cell_volume                     6654.1(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9161
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      72.121
_cell_measurement_theta_min      3.156
_shelx_estimated_absorpt_T_max   0.581
_shelx_estimated_absorpt_T_min   0.477
_exptl_absorpt_coefficient_mu    2.364
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.4805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1539 before and 0.0660 after correction.
The Ratio of minimum to maximum transmission is 0.6376.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2624
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.367
_exptl_crystal_size_mid          0.294
_exptl_crystal_size_min          0.258
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            33903
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.230
_diffrn_reflns_theta_min         3.156
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker D8 Quest Photon III'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6158
_reflns_number_total             6520
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.740
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         6520
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0402
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0700P)²+6.4706P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1071
_refine_ls_wR_factor_ref         0.1091
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C29(H29), C32(H32)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C8(H8), C9(H9), C10(H10), C19(H19), C25(H25), C26(H26), C27(H27)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C34(H34A,
 H34B,H34C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.26322(2) 0.44431(2) 0.31880(2) 0.01930(9) Uani 1 1 d . . . . .
S1 S 0.32289(2) 0.54139(2) 0.34165(3) 0.03479(13) Uani 1 1 d . . . . .
S2 S 0.22817(2) 0.41226(3) 0.41165(3) 0.03296(13) Uani 1 1 d . . . . .
N1 N 0.18611(6) 0.46386(7) 0.18236(9) 0.0179(2) Uani 1 1 d . . . . .
N2 N 0.31342(6) 0.35247(7) 0.33735(9) 0.0187(3) Uani 1 1 d . . . . .
C1 C 0.30196(8) 0.55367(8) 0.22548(13) 0.0254(3) Uani 1 1 d . . . . .
C2 C 0.24627(8) 0.53829(9) 0.14235(12) 0.0235(3) Uani 1 1 d . . . . .
H2 H 0.245227 0.550047 0.086730 0.028 Uiso 1 1 calc R U . . .
C3 C 0.18780(7) 0.50689(8) 0.12354(11) 0.0194(3) Uani 1 1 d . . . . .
C4 C 0.35410(9) 0.58851(11) 0.22040(16) 0.0381(4) Uani 1 1 d . . . . .
H4A H 0.367624 0.632611 0.257604 0.057 Uiso 1 1 calc R U . . .
H4B H 0.337813 0.599283 0.153689 0.057 Uiso 1 1 calc R U . . .
H4C H 0.390590 0.556159 0.246613 0.057 Uiso 1 1 calc R U . . .
C5 C 0.12854(8) 0.52809(9) 0.02920(11) 0.0241(3) Uani 1 1 d . . . . .
H5A H 0.094292 0.494079 0.011818 0.036 Uiso 1 1 calc R U . . .
H5B H 0.137606 0.528241 -0.020205 0.036 Uiso 1 1 calc R U . . .
H5C H 0.115199 0.575717 0.034687 0.036 Uiso 1 1 calc R U . . .
C6 C 0.12585(7) 0.43679(8) 0.16096(11) 0.0195(3) Uani 1 1 d . . . . .
C7 C 0.08788(7) 0.47942(9) 0.17873(11) 0.0219(3) Uani 1 1 d . . . . .
C8 C 0.03404(8) 0.44799(10) 0.16832(13) 0.0283(4) Uani 1 1 d . . . . .
H8 H 0.007841 0.475393 0.180749 0.034 Uiso 1 1 calc R U . . .
C9 C 0.01830(8) 0.37804(11) 0.14038(13) 0.0327(4) Uani 1 1 d . . . . .
H9 H -0.018040 0.357591 0.134773 0.039 Uiso 1 1 calc R U . . .
C10 C 0.05531(9) 0.33762(10) 0.12050(13) 0.0301(4) Uani 1 1 d . . . . .
H10 H 0.043359 0.289928 0.099599 0.036 Uiso 1 1 calc R U . . .
C11 C 0.10997(8) 0.36581(9) 0.13068(11) 0.0229(3) Uani 1 1 d . . . . .
C12 C 0.10228(8) 0.55697(9) 0.20826(13) 0.0255(4) Uani 1 1 d . . . . .
H12 H 0.139543 0.571622 0.206161 0.031 Uiso 1 1 calc R U . . .
C13 C 0.11989(11) 0.56841(11) 0.30996(15) 0.0390(4) Uani 1 1 d . . . . .
H13A H 0.083796 0.554796 0.313485 0.059 Uiso 1 1 calc R U . . .
H13B H 0.130117 0.618608 0.327265 0.059 Uiso 1 1 calc R U . . .
H13C H 0.157056 0.539150 0.354344 0.059 Uiso 1 1 calc R U . . .
C14 C 0.04545(10) 0.60409(11) 0.13865(16) 0.0387(4) Uani 1 1 d . . . . .
H14A H 0.033633 0.595458 0.073410 0.058 Uiso 1 1 calc R U . . .
H14B H 0.057172 0.654131 0.155185 0.058 Uiso 1 1 calc R U . . .
H14C H 0.009176 0.592829 0.142794 0.058 Uiso 1 1 calc R U . . .
C15 C 0.15047(8) 0.32160(9) 0.10819(12) 0.0264(3) Uani 1 1 d . . . . .
H15 H 0.196232 0.333157 0.157203 0.032 Uiso 1 1 calc R U . . .
C16 C 0.13683(10) 0.34056(11) 0.01010(14) 0.0379(4) Uani 1 1 d . . . . .
H16A H 0.091507 0.332815 -0.039153 0.057 Uiso 1 1 calc R U . . .
H16B H 0.162738 0.310430 -0.003043 0.057 Uiso 1 1 calc R U . . .
H16C H 0.147537 0.390562 0.009760 0.057 Uiso 1 1 calc R U . . .
C17 C 0.14222(11) 0.24147(10) 0.11178(16) 0.0404(4) Uani 1 1 d . . . . .
H17A H 0.147145 0.229153 0.171999 0.061 Uiso 1 1 calc R U . . .
H17B H 0.174607 0.216458 0.107566 0.061 Uiso 1 1 calc R U . . .
H17C H 0.099617 0.227415 0.058086 0.061 Uiso 1 1 calc R U . . .
C18 C 0.21316(8) 0.32302(10) 0.38249(12) 0.0292(4) Uani 1 1 d . . . . .
C19 C 0.24323(8) 0.27833(9) 0.35695(12) 0.0274(3) Uani 1 1 d . . . . .
H19 H 0.225403 0.232024 0.338641 0.033 Uiso 1 1 calc R U . . .
C20 C 0.29851(8) 0.29056(8) 0.35335(11) 0.0228(3) Uani 1 1 d . . . . .
C21 C 0.16109(10) 0.29303(15) 0.39121(17) 0.0490(6) Uani 1 1 d . . . . .
H21A H 0.169929 0.305073 0.454026 0.074 Uiso 1 1 calc R U . . .
H21B H 0.159694 0.241255 0.384100 0.074 Uiso 1 1 calc R U . . .
H21C H 0.119904 0.313308 0.341170 0.074 Uiso 1 1 calc R U . . .
C22 C 0.33834(9) 0.22499(9) 0.37212(15) 0.0331(4) Uani 1 1 d . . . . .
H22A H 0.369892 0.234871 0.357038 0.050 Uiso 1 1 calc R U . . .
H22B H 0.310630 0.185913 0.331975 0.050 Uiso 1 1 calc R U . . .
H22C H 0.360350 0.211624 0.439535 0.050 Uiso 1 1 calc R U . . .
C23 C 0.37566(7) 0.36168(8) 0.35377(12) 0.0224(3) Uani 1 1 d . . . . .
C24 C 0.42819(8) 0.37174(9) 0.44786(12) 0.0271(3) Uani 1 1 d . . . . .
C25 C 0.48807(9) 0.37993(12) 0.46286(15) 0.0369(4) Uani 1 1 d . . . . .
H25 H 0.524630 0.386145 0.525951 0.044 Uiso 1 1 calc R U . . .
C26 C 0.49483(9) 0.37912(13) 0.38682(17) 0.0446(5) Uani 1 1 d . . . . .
H26 H 0.536057 0.383479 0.398334 0.053 Uiso 1 1 calc R U . . .
C27 C 0.44226(10) 0.37204(12) 0.29481(15) 0.0396(5) Uani 1 1 d . . . . .
H27 H 0.447651 0.372633 0.243408 0.048 Uiso 1 1 calc R U . . .
C28 C 0.38108(8) 0.36400(9) 0.27533(13) 0.0272(3) Uani 1 1 d . . . . .
C29 C 0.42210(8) 0.37605(10) 0.53267(12) 0.0301(4) Uani 1 1 d . . . . .
H29 H 0.376219 0.368633 0.508401 0.036 Uiso 1 1 calc R U . . .
C30 C 0.46129(9) 0.31907(12) 0.60750(14) 0.0387(4) Uani 1 1 d . . . . .
H30A H 0.448405 0.272036 0.577633 0.058 Uiso 1 1 calc R U . . .
H30B H 0.453935 0.322091 0.658619 0.058 Uiso 1 1 calc R U . . .
H30C H 0.506709 0.326486 0.634306 0.058 Uiso 1 1 calc R U . . .
C31 C 0.44172(11) 0.44969(11) 0.57831(15) 0.0412(5) Uani 1 1 d . . . . .
H31A H 0.486571 0.458280 0.602388 0.062 Uiso 1 1 calc R U . . .
H31B H 0.436212 0.452249 0.631322 0.062 Uiso 1 1 calc R U . . .
H31C H 0.414966 0.485789 0.530507 0.062 Uiso 1 1 calc R U . . .
C32 C 0.32330(9) 0.35579(10) 0.17399(13) 0.0307(4) Uani 1 1 d . . . . .
H32 H 0.285627 0.374430 0.172371 0.037 Uiso 1 1 calc R U . . .
C33 C 0.31040(12) 0.27760(13) 0.14541(16) 0.0479(5) Uani 1 1 d . . . . .
H33A H 0.347895 0.256625 0.151079 0.072 Uiso 1 1 calc R U . . .
H33B H 0.273480 0.273631 0.079198 0.072 Uiso 1 1 calc R U . . .
H33C H 0.301538 0.252341 0.187592 0.072 Uiso 1 1 calc R U . . .
C34 C 0.32787(11) 0.39797(14) 0.10015(15) 0.0449(5) Uani 1 1 d . . . . .
H34A H 0.339536 0.447288 0.121607 0.067 Uiso 1 1 calc R U . . .
H34B H 0.286535 0.396940 0.038496 0.067 Uiso 1 1 calc R U . . .
H34C H 0.360473 0.376610 0.093217 0.067 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
Zn1 S1 2.2605(5) . ?
Zn1 S2 2.2691(4) . ?
Zn1 N1 2.0553(13) . ?
Zn1 N2 2.0614(13) . ?
S1 C1 1.7372(19) . ?
S2 C18 1.732(2) . ?
N1 C3 1.300(2) . ?
N1 C6 1.4464(19) . ?
N2 C20 1.298(2) . ?
N2 C23 1.4461(18) . ?
C1 C2 1.352(3) . ?
C1 C4 1.516(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.452(2) . ?
C3 C5 1.508(2) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.405(2) . ?
C6 C11 1.406(2) . ?
C7 C8 1.401(2) . ?
C7 C12 1.520(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.380(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.384(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.397(2) . ?
C11 C15 1.522(2) . ?
C12 H12 1.0000 . ?
C12 C13 1.529(3) . ?
C12 C14 1.531(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C16 1.533(2) . ?
C15 C17 1.528(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.355(2) . ?
C18 C21 1.511(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.449(2) . ?
C20 C22 1.510(2) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.402(2) . ?
C23 C28 1.405(2) . ?
C24 C25 1.395(2) . ?
C24 C29 1.524(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.386(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.375(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.397(2) . ?
C28 C32 1.514(3) . ?
C29 H29 1.0000 . ?
C29 C30 1.526(3) . ?
C29 C31 1.528(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32 1.0000 . ?
C32 C33 1.526(3) . ?
C32 C34 1.535(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Zn1 S2 125.23(2) . . ?
N1 Zn1 S1 99.85(4) . . ?
N1 Zn1 S2 109.28(4) . . ?
N1 Zn1 N2 115.99(5) . . ?
N2 Zn1 S1 110.92(4) . . ?
N2 Zn1 S2 96.66(4) . . ?
C1 S1 Zn1 99.26(6) . . ?
C18 S2 Zn1 99.76(5) . . ?
C3 N1 Zn1 123.54(10) . . ?
C3 N1 C6 120.46(13) . . ?
C6 N1 Zn1 115.07(9) . . ?
C20 N2 Zn1 123.99(10) . . ?
C20 N2 C23 118.55(13) . . ?
C23 N2 Zn1 116.05(10) . . ?
C2 C1 S1 128.88(13) . . ?
C2 C1 C4 117.86(16) . . ?
C4 C1 S1 113.22(14) . . ?
C1 C2 H2 114.5 . . ?
C1 C2 C3 131.01(15) . . ?
C3 C2 H2 114.5 . . ?
N1 C3 C2 123.33(14) . . ?
N1 C3 C5 122.32(13) . . ?
C2 C3 C5 114.35(13) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N1 119.59(14) . . ?
C7 C6 C11 121.98(14) . . ?
C11 C6 N1 118.19(14) . . ?
C6 C7 C12 123.48(14) . . ?
C8 C7 C6 117.54(15) . . ?
C8 C7 C12 118.98(14) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.33(16) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.17(16) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C11 121.07(17) . . ?
C11 C10 H10 119.5 . . ?
C6 C11 C15 120.99(14) . . ?
C10 C11 C6 117.86(15) . . ?
C10 C11 C15 121.14(15) . . ?
C7 C12 H12 108.1 . . ?
C7 C12 C13 111.71(14) . . ?
C7 C12 C14 110.76(15) . . ?
C13 C12 H12 108.1 . . ?
C13 C12 C14 109.92(15) . . ?
C14 C12 H12 108.1 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15 107.6 . . ?
C11 C15 C16 111.39(14) . . ?
C11 C15 C17 113.84(15) . . ?
C16 C15 H15 107.6 . . ?
C17 C15 H15 107.6 . . ?
C17 C15 C16 108.61(15) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 S2 128.31(13) . . ?
C19 C18 C21 118.14(18) . . ?
C21 C18 S2 113.51(15) . . ?
C18 C19 H19 115.1 . . ?
C18 C19 C20 129.71(16) . . ?
C20 C19 H19 115.1 . . ?
N2 C20 C19 123.30(14) . . ?
N2 C20 C22 122.74(14) . . ?
C19 C20 C22 113.95(14) . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 N2 118.27(13) . . ?
C24 C23 C28 122.31(14) . . ?
C28 C23 N2 119.34(15) . . ?
C23 C24 C29 122.88(14) . . ?
C25 C24 C23 117.72(16) . . ?
C25 C24 C29 119.38(16) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.79(18) . . ?
C26 C25 H25 119.6 . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.42(17) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 119.3 . . ?
C26 C27 C28 121.37(17) . . ?
C28 C27 H27 119.3 . . ?
C23 C28 C32 121.44(14) . . ?
C27 C28 C23 117.26(17) . . ?
C27 C28 C32 121.27(15) . . ?
C24 C29 H29 108.0 . . ?
C24 C29 C30 112.37(15) . . ?
C24 C29 C31 110.32(16) . . ?
C30 C29 H29 108.0 . . ?
C30 C29 C31 110.02(16) . . ?
C31 C29 H29 108.0 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 H32 107.3 . . ?
C28 C32 C33 110.89(16) . . ?
C28 C32 C34 113.72(16) . . ?
C33 C32 H32 107.3 . . ?
C33 C32 C34 109.99(16) . . ?
C34 C32 H32 107.3 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 S1 C1 C2 30.88(16) . . . . ?
Zn1 S1 C1 C4 -151.11(11) . . . . ?
Zn1 S2 C18 C19 30.89(17) . . . . ?
Zn1 S2 C18 C21 -151.53(13) . . . . ?
Zn1 N1 C3 C2 9.0(2) . . . . ?
Zn1 N1 C3 C5 -171.28(11) . . . . ?
Zn1 N1 C6 C7 89.05(15) . . . . ?
Zn1 N1 C6 C11 -85.44(14) . . . . ?
Zn1 N2 C20 C19 2.1(2) . . . . ?
Zn1 N2 C20 C22 -176.48(12) . . . . ?
Zn1 N2 C23 C24 87.38(16) . . . . ?
Zn1 N2 C23 C28 -89.32(16) . . . . ?
S1 C1 C2 C3 -0.6(3) . . . . ?
S2 C18 C19 C20 4.9(3) . . . . ?
N1 C6 C7 C8 -172.17(14) . . . . ?
N1 C6 C7 C12 7.9(2) . . . . ?
N1 C6 C11 C10 172.94(14) . . . . ?
N1 C6 C11 C15 -8.0(2) . . . . ?
N2 C23 C24 C25 179.44(16) . . . . ?
N2 C23 C24 C29 -2.3(2) . . . . ?
N2 C23 C28 C27 -179.18(16) . . . . ?
N2 C23 C28 C32 -1.1(2) . . . . ?
C1 C2 C3 N1 -27.1(3) . . . . ?
C1 C2 C3 C5 153.11(17) . . . . ?
C3 N1 C6 C7 -80.32(18) . . . . ?
C3 N1 C6 C11 105.19(17) . . . . ?
C4 C1 C2 C3 -178.56(17) . . . . ?
C6 N1 C3 C2 177.40(14) . . . . ?
C6 N1 C3 C5 -2.8(2) . . . . ?
C6 C7 C8 C9 -0.9(3) . . . . ?
C6 C7 C12 C13 -113.59(18) . . . . ?
C6 C7 C12 C14 123.51(17) . . . . ?
C6 C11 C15 C16 -77.7(2) . . . . ?
C6 C11 C15 C17 159.08(16) . . . . ?
C7 C6 C11 C10 -1.4(2) . . . . ?
C7 C6 C11 C15 177.61(14) . . . . ?
C7 C8 C9 C10 -1.0(3) . . . . ?
C8 C7 C12 C13 66.4(2) . . . . ?
C8 C7 C12 C14 -56.5(2) . . . . ?
C8 C9 C10 C11 1.8(3) . . . . ?
C9 C10 C11 C6 -0.6(2) . . . . ?
C9 C10 C11 C15 -179.57(16) . . . . ?
C10 C11 C15 C16 101.28(19) . . . . ?
C10 C11 C15 C17 -21.9(2) . . . . ?
C11 C6 C7 C8 2.1(2) . . . . ?
C11 C6 C7 C12 -177.87(15) . . . . ?
C12 C7 C8 C9 179.10(16) . . . . ?
C18 C19 C20 N2 -28.9(3) . . . . ?
C18 C19 C20 C22 149.78(19) . . . . ?
C20 N2 C23 C24 -79.60(19) . . . . ?
C20 N2 C23 C28 103.71(18) . . . . ?
C21 C18 C19 C20 -172.55(18) . . . . ?
C23 N2 C20 C19 167.97(15) . . . . ?
C23 N2 C20 C22 -10.6(2) . . . . ?
C23 C24 C25 C26 0.9(3) . . . . ?
C23 C24 C29 C30 121.19(18) . . . . ?
C23 C24 C29 C31 -115.63(19) . . . . ?
C23 C28 C32 C33 -87.5(2) . . . . ?
C23 C28 C32 C34 147.89(17) . . . . ?
C24 C23 C28 C27 4.3(3) . . . . ?
C24 C23 C28 C32 -177.63(16) . . . . ?
C24 C25 C26 C27 1.7(4) . . . . ?
C25 C24 C29 C30 -60.6(2) . . . . ?
C25 C24 C29 C31 62.6(2) . . . . ?
C25 C26 C27 C28 -1.4(4) . . . . ?
C26 C27 C28 C23 -1.5(3) . . . . ?
C26 C27 C28 C32 -179.6(2) . . . . ?
C27 C28 C32 C33 90.5(2) . . . . ?
C27 C28 C32 C34 -34.1(2) . . . . ?
C28 C23 C24 C25 -4.0(3) . . . . ?
C28 C23 C24 C29 174.30(16) . . . . ?
C29 C24 C25 C26 -177.4(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
