# Electronic Supplementary Material (ESI) 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. 
# 
#######################################################################

data_s22alj65
_database_code_depnum_ccdc_archive 'CCDC 2351130'
loop_
_audit_author_name
_audit_author_address
'Gabriele Kociok Kohn'
;Material and Chemical Characterisation Facility, University of Bath
United Kingdom
;
_audit_update_record             
;
2024-04-25 deposited with the CCDC.	2024-06-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H64 N4 O4 Zn2'
_chemical_formula_sum            'C32 H64 N4 O4 Zn2'
_chemical_formula_weight         699.61

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   14.01970(10)
_cell_length_b                   11.84070(10)
_cell_length_c                   22.47726(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3731.29(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    18122
_cell_measurement_theta_min      5.0370
_cell_measurement_theta_max      73.0920

_exptl_crystal_description       tabloid
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_F_000             1504
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.179
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.052
_exptl_absorpt_coefficient_mu    1.866
_shelx_estimated_absorpt_T_min   0.731
_shelx_estimated_absorpt_T_max   0.909
_exptl_absorpt_correction_T_min  0.85945
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.844
_oxdiff_exptl_absorpt_empirical_full_max 1.199
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150
_diffrn_reflns_number            34674
_diffrn_reflns_av_unetI/netI     0.0150
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.933
_diffrn_reflns_theta_max         73.384
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3733
_reflns_number_gt                3530
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.42.56a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.56a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.56a (Rigaku OD, 2022)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2019/2 (Sheldrick, 2019)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0358P)²+1.9111P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3733
_refine_ls_number_parameters     200
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0266
_refine_ls_wR_factor_ref         0.0719
_refine_ls_wR_factor_gt          0.0709
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.52886(2) 0.44546(2) 0.43453(2) 0.01974(8) Uani 1 1 d . . . . .
N1 N 0.38955(8) 0.41632(10) 0.56631(5) 0.0209(2) Uani 1 1 d . . . . .
N2 N 0.42673(8) 0.40987(10) 0.37275(5) 0.0193(2) Uani 1 1 d . . . . .
O1 O 0.52021(7) 0.37568(9) 0.51420(5) 0.0226(2) Uani 1 1 d . . . . .
O2 O 0.56356(7) 0.31503(9) 0.37364(5) 0.0250(2) Uani 1 1 d . . . . .
C1 C 0.29587(10) 0.39593(13) 0.59591(7) 0.0253(3) Uani 1 1 d . . . . .
C2 C 0.22371(11) 0.34381(16) 0.55283(8) 0.0352(4) Uani 1 1 d . . . . .
H2A H 0.215879 0.393462 0.518286 0.053 Uiso 1 1 calc R U . . .
H2B H 0.162197 0.334753 0.572981 0.053 Uiso 1 1 calc R U . . .
H2C H 0.246834 0.269836 0.539621 0.053 Uiso 1 1 calc R U . . .
C3 C 0.25884(13) 0.51278(15) 0.61353(10) 0.0437(5) Uani 1 1 d . . . . .
H3A H 0.303016 0.547474 0.641949 0.066 Uiso 1 1 calc R U . . .
H3B H 0.195773 0.505276 0.631914 0.066 Uiso 1 1 calc R U . . .
H3C H 0.254003 0.560444 0.578012 0.066 Uiso 1 1 calc R U . . .
C4 C 0.30676(12) 0.32622(15) 0.65281(7) 0.0342(4) Uani 1 1 d . . . . .
H4A H 0.331796 0.251285 0.642859 0.051 Uiso 1 1 calc R U . . .
H4B H 0.244461 0.318262 0.672132 0.051 Uiso 1 1 calc R U . . .
H4C H 0.351014 0.364445 0.679899 0.051 Uiso 1 1 calc R U . . .
C5 C 0.44230(9) 0.34040(12) 0.54014(6) 0.0193(3) Uani 1 1 d . . . . .
C6 C 0.42724(11) 0.21348(12) 0.53989(7) 0.0233(3) Uani 1 1 d . . . . .
H6 H 0.367276 0.195548 0.562063 0.028 Uiso 1 1 calc R U . . .
C7 C 0.41888(13) 0.16810(13) 0.47662(7) 0.0320(3) Uani 1 1 d . . . . .
H7A H 0.365631 0.205417 0.456346 0.048 Uiso 1 1 calc R U . . .
H7B H 0.407447 0.086481 0.477872 0.048 Uiso 1 1 calc R U . . .
H7C H 0.478210 0.183223 0.454984 0.048 Uiso 1 1 calc R U . . .
C8 C 0.51177(14) 0.15761(15) 0.57173(8) 0.0366(4) Uani 1 1 d . . . . .
H8A H 0.570761 0.174219 0.550032 0.055 Uiso 1 1 calc R U . . .
H8B H 0.501951 0.075713 0.573149 0.055 Uiso 1 1 calc R U . . .
H8C H 0.516595 0.187224 0.612328 0.055 Uiso 1 1 calc R U . . .
C9 C 0.33105(10) 0.44802(12) 0.35375(7) 0.0232(3) Uani 1 1 d . . . . .
C10 C 0.30362(12) 0.54127(15) 0.39747(9) 0.0372(4) Uani 1 1 d . . . . .
H10A H 0.304568 0.511200 0.438086 0.056 Uiso 1 1 calc R U . . .
H10B H 0.239430 0.568790 0.388105 0.056 Uiso 1 1 calc R U . . .
H10C H 0.349269 0.603661 0.394275 0.056 Uiso 1 1 calc R U . . .
C11 C 0.25690(11) 0.35371(15) 0.35871(8) 0.0346(4) Uani 1 1 d . . . . .
H11A H 0.272688 0.293191 0.330645 0.052 Uiso 1 1 calc R U . . .
H11B H 0.193582 0.383929 0.349348 0.052 Uiso 1 1 calc R U . . .
H11C H 0.256934 0.323582 0.399320 0.052 Uiso 1 1 calc R U . . .
C12 C 0.33190(13) 0.49744(16) 0.29077(8) 0.0388(4) Uani 1 1 d . . . . .
H12A H 0.380770 0.556398 0.288135 0.058 Uiso 1 1 calc R U . . .
H12B H 0.269272 0.530044 0.281816 0.058 Uiso 1 1 calc R U . . .
H12C H 0.346186 0.437484 0.262063 0.058 Uiso 1 1 calc R U . . .
C13 C 0.48070(10) 0.33203(12) 0.34861(6) 0.0217(3) Uani 1 1 d . . . . .
C14 C 0.46036(11) 0.25955(14) 0.29426(7) 0.0276(3) Uani 1 1 d . . . . .
H14 H 0.394849 0.276857 0.279213 0.033 Uiso 1 1 calc R U . . .
C15 C 0.53322(15) 0.28785(16) 0.24593(8) 0.0421(4) Uani 1 1 d . . . . .
H15A H 0.525800 0.366956 0.233983 0.063 Uiso 1 1 calc R U . . .
H15B H 0.522804 0.238822 0.211411 0.063 Uiso 1 1 calc R U . . .
H15C H 0.597788 0.275903 0.261413 0.063 Uiso 1 1 calc R U . . .
C16 C 0.46600(13) 0.13422(14) 0.31096(8) 0.0351(4) Uani 1 1 d . . . . .
H16A H 0.530383 0.116605 0.325179 0.053 Uiso 1 1 calc R U . . .
H16B H 0.451557 0.087992 0.275938 0.053 Uiso 1 1 calc R U . . .
H16C H 0.419651 0.117923 0.342455 0.053 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 O1 1.9759(10) . ?
Zn1 N1 1.9968(12) 5_666 ?
Zn1 N2 2.0387(12) . ?
Zn1 O2 2.1201(10) . ?
Zn1 C13 2.4473(15) . ?
N1 C5 1.3043(19) . ?
N1 C1 1.4918(18) . ?
N2 C13 1.3101(19) . ?
N2 C9 1.4784(17) . ?
O1 C5 1.3067(17) . ?
O2 C13 1.3063(17) . ?
C1 C3 1.530(2) . ?
C1 C4 1.530(2) . ?
C1 C2 1.530(2) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.5176(19) . ?
C6 C7 1.525(2) . ?
C6 C8 1.534(2) . ?
C6 H6 1.0000 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.527(2) . ?
C9 C11 1.530(2) . ?
C9 C12 1.532(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.520(2) . ?
C14 C15 1.528(2) . ?
C14 C16 1.533(2) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 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
O1 Zn1 N1 112.74(5) . 5_666 ?
O1 Zn1 N2 119.20(4) . . ?
N1 Zn1 N2 124.42(5) 5_666 . ?
O1 Zn1 O2 107.13(4) . . ?
N1 Zn1 O2 117.35(5) 5_666 . ?
N2 Zn1 O2 64.59(4) . . ?
O1 Zn1 C13 117.96(5) . . ?
N1 Zn1 C13 126.89(5) 5_666 . ?
N2 Zn1 C13 32.36(5) . . ?
O2 Zn1 C13 32.23(4) . . ?
C5 N1 C1 126.07(12) . . ?
C5 N1 Zn1 103.64(9) . 5_666 ?
C1 N1 Zn1 129.88(10) . 5_666 ?
C13 N2 C9 128.27(12) . . ?
C13 N2 Zn1 91.25(9) . . ?
C9 N2 Zn1 140.43(9) . . ?
C5 O1 Zn1 126.11(9) . . ?
C13 O2 Zn1 87.81(8) . . ?
N1 C1 C3 105.54(12) . . ?
N1 C1 C4 111.85(12) . . ?
C3 C1 C4 107.78(14) . . ?
N1 C1 C2 111.41(13) . . ?
C3 C1 C2 107.71(14) . . ?
C4 C1 C2 112.17(13) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 O1 117.05(13) . . ?
N1 C5 C6 127.25(13) . . ?
O1 C5 C6 115.55(12) . . ?
C5 C6 C7 111.29(12) . . ?
C5 C6 C8 108.53(13) . . ?
C7 C6 C8 110.02(13) . . ?
C5 C6 H6 109.0 . . ?
C7 C6 H6 109.0 . . ?
C8 C6 H6 109.0 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 C10 105.28(12) . . ?
N2 C9 C11 111.86(12) . . ?
C10 C9 C11 108.04(14) . . ?
N2 C9 C12 112.13(12) . . ?
C10 C9 C12 108.69(14) . . ?
C11 C9 C12 110.58(13) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O2 C13 N2 116.34(13) . . ?
O2 C13 C14 115.21(12) . . ?
N2 C13 C14 128.44(13) . . ?
O2 C13 Zn1 59.96(7) . . ?
N2 C13 Zn1 56.39(7) . . ?
C14 C13 Zn1 174.79(10) . . ?
C13 C14 C15 108.79(13) . . ?
C13 C14 C16 109.89(13) . . ?
C15 C14 C16 110.60(14) . . ?
C13 C14 H14 109.2 . . ?
C15 C14 H14 109.2 . . ?
C16 C14 H14 109.2 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 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
C5 N1 C1 C3 -174.20(15) . . . . ?
Zn1 N1 C1 C3 14.42(18) 5_666 . . . ?
C5 N1 C1 C4 68.86(19) . . . . ?
Zn1 N1 C1 C4 -102.51(14) 5_666 . . . ?
C5 N1 C1 C2 -57.58(19) . . . . ?
Zn1 N1 C1 C2 131.04(12) 5_666 . . . ?
C1 N1 C5 O1 176.82(12) . . . . ?
Zn1 N1 C5 O1 -9.98(14) 5_666 . . . ?
C1 N1 C5 C6 -7.8(2) . . . . ?
Zn1 N1 C5 C6 165.40(12) 5_666 . . . ?
Zn1 O1 C5 N1 -80.99(15) . . . . ?
Zn1 O1 C5 C6 103.09(13) . . . . ?
N1 C5 C6 C7 122.66(16) . . . . ?
O1 C5 C6 C7 -61.91(17) . . . . ?
N1 C5 C6 C8 -116.14(16) . . . . ?
O1 C5 C6 C8 59.30(16) . . . . ?
C13 N2 C9 C10 -179.08(15) . . . . ?
Zn1 N2 C9 C10 -2.4(2) . . . . ?
C13 N2 C9 C11 63.82(19) . . . . ?
Zn1 N2 C9 C11 -119.53(15) . . . . ?
C13 N2 C9 C12 -61.07(19) . . . . ?
Zn1 N2 C9 C12 115.57(16) . . . . ?
Zn1 O2 C13 N2 -1.21(13) . . . . ?
Zn1 O2 C13 C14 177.80(12) . . . . ?
C9 N2 C13 O2 179.12(13) . . . . ?
Zn1 N2 C13 O2 1.26(13) . . . . ?
C9 N2 C13 C14 0.3(2) . . . . ?
Zn1 N2 C13 C14 -177.60(14) . . . . ?
C9 N2 C13 Zn1 177.86(16) . . . . ?
O2 C13 C14 C15 -62.79(18) . . . . ?
N2 C13 C14 C15 116.08(17) . . . . ?
O2 C13 C14 C16 58.43(17) . . . . ?
N2 C13 C14 C16 -122.70(17) . . . . ?

_refine_diff_density_max         0.451
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.050



_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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_e21alj09
_database_code_depnum_ccdc_archive 'CCDC 2351132'
loop_
_audit_author_name
_audit_author_address
'Gabriele Kociok Kohn'
;Material and Chemical Characterisation Facility, University of Bath
United Kingdom
;
_audit_update_record             
;
2024-04-25 deposited with the CCDC.	2024-06-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H56 N4 S4 Zn2'
_chemical_formula_sum            'C28 H56 N4 S4 Zn2'
_chemical_formula_weight         707.74

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   11.9996(9)
_cell_length_b                   10.6361(5)
_cell_length_c                   14.8354(9)
_cell_angle_alpha                90
_cell_angle_beta                 108.432(7)
_cell_angle_gamma                90
_cell_volume                     1796.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5111
_cell_measurement_theta_min      3.2670
_cell_measurement_theta_max      27.4370

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_F_000             752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    1.590
_shelx_estimated_absorpt_T_min   0.583
_shelx_estimated_absorpt_T_max   0.763
_exptl_absorpt_correction_T_min  0.86426
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.787
_oxdiff_exptl_absorpt_empirical_full_max 1.270
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.0734
_diffrn_reflns_number            6297
_diffrn_reflns_av_unetI/netI     0.0772
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.882
_diffrn_reflns_theta_max         27.553
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6297
_reflns_number_gt                4197
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2018/3 (Sheldrick, 2018)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          
;
 Refined as a 2-component twin.
;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.7772 4558 8263 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
1.0000
2 0.2228 4536 8263 nmt 0.3051 -0.0003 -0.6962 0.0014 -1.0005 0.0005 -1.3050
-0.0000 -0.3024
_oxdiff_twin_integration_method  simultaneous
_twin_special_details            
;
Component 2 rotated by 179.8429° 
around [-0.71 0.00 0.71] (reciprocal) or [-0.88 -0.00 0.47] (direct)
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0309P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6297
_refine_ls_number_parameters     181
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0349
_refine_ls_wR_factor_ref         0.0673
_refine_ls_wR_factor_gt          0.0650
_refine_ls_goodness_of_fit_ref   0.879
_refine_ls_restrained_S_all      0.879
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.65673(3) 0.55118(3) 0.56343(2) 0.02179(10) Uani 1 1 d . . . . .
S1 S 0.81360(7) 0.64575(6) 0.69794(5) 0.0297(2) Uani 1 1 d . . . . .
S2 S 0.51510(6) 0.42743(6) 0.39452(5) 0.02224(17) Uani 1 1 d . . . . .
N1 N 0.79228(19) 0.42996(19) 0.61542(15) 0.0238(5) Uani 1 1 d . . . . .
N2 N 0.62787(19) 0.63925(19) 0.43631(14) 0.0208(5) Uani 1 1 d . . . . .
C1 C 0.8620(2) 0.4955(2) 0.6842(2) 0.0278(7) Uani 1 1 d . . . . .
C2 C 0.9806(3) 0.4519(3) 0.7498(2) 0.0498(10) Uani 1 1 d . . . . .
H2 H 0.987619 0.359303 0.741240 0.060 Uiso 1 1 calc R U . . .
C3 C 1.0775(3) 0.5172(4) 0.7238(3) 0.0835(15) Uani 1 1 d . . . . .
H3A H 1.073179 0.494513 0.658760 0.125 Uiso 1 1 calc R U . . .
H3B H 1.153689 0.491293 0.767750 0.125 Uiso 1 1 calc R U . . .
H3C H 1.068691 0.608465 0.727971 0.125 Uiso 1 1 calc R U . . .
C4 C 0.9925(3) 0.4777(3) 0.8540(2) 0.0717(13) Uani 1 1 d . . . . .
H4A H 0.992395 0.568641 0.864585 0.107 Uiso 1 1 calc R U . . .
H4B H 1.066367 0.441699 0.894982 0.107 Uiso 1 1 calc R U . . .
H4C H 0.926420 0.439215 0.869241 0.107 Uiso 1 1 calc R U . . .
C5 C 0.8201(3) 0.3045(3) 0.5871(2) 0.0390(9) Uani 1 1 d . . . . .
H5 H 0.892684 0.272654 0.636025 0.047 Uiso 1 1 calc R U . . .
C6 C 0.7194(3) 0.2156(3) 0.5816(2) 0.0523(11) Uani 1 1 d . . . . .
H6A H 0.709695 0.207817 0.644460 0.078 Uiso 1 1 calc R U . . .
H6B H 0.736598 0.132734 0.560167 0.078 Uiso 1 1 calc R U . . .
H6C H 0.646943 0.248619 0.536422 0.078 Uiso 1 1 calc R U . . .
C7 C 0.8434(3) 0.3162(3) 0.4925(2) 0.0606(11) Uani 1 1 d . . . . .
H7A H 0.773682 0.350590 0.444748 0.091 Uiso 1 1 calc R U . . .
H7B H 0.861159 0.233008 0.472034 0.091 Uiso 1 1 calc R U . . .
H7C H 0.910327 0.372402 0.499628 0.091 Uiso 1 1 calc R U . . .
C11 C 0.5543(2) 0.5799(2) 0.36752(18) 0.0207(6) Uani 1 1 d . . . . .
C12 C 0.5077(3) 0.6244(3) 0.26573(19) 0.0343(8) Uani 1 1 d . . . . .
H12 H 0.517597 0.717805 0.266031 0.041 Uiso 1 1 calc R U . . .
C13 C 0.5808(3) 0.5691(4) 0.2098(2) 0.0709(13) Uani 1 1 d . . . . .
H13A H 0.662069 0.598527 0.236267 0.106 Uiso 1 1 calc R U . . .
H13B H 0.549033 0.595530 0.143263 0.106 Uiso 1 1 calc R U . . .
H13C H 0.579049 0.477128 0.213390 0.106 Uiso 1 1 calc R U . . .
C14 C 0.3780(3) 0.5963(3) 0.21857(19) 0.0400(9) Uani 1 1 d . . . . .
H14A H 0.365532 0.505119 0.216620 0.060 Uiso 1 1 calc R U . . .
H14B H 0.352845 0.629717 0.153693 0.060 Uiso 1 1 calc R U . . .
H14C H 0.332124 0.635797 0.254999 0.060 Uiso 1 1 calc R U . . .
C15 C 0.6839(3) 0.7594(2) 0.42344(18) 0.0298(8) Uani 1 1 d . . . . .
H15 H 0.651745 0.785798 0.355416 0.036 Uiso 1 1 calc R U . . .
C16 C 0.8158(3) 0.7372(3) 0.4481(2) 0.0463(9) Uani 1 1 d . . . . .
H16A H 0.848286 0.713410 0.515166 0.070 Uiso 1 1 calc R U . . .
H16B H 0.853821 0.814444 0.436760 0.070 Uiso 1 1 calc R U . . .
H16C H 0.829921 0.669498 0.408260 0.070 Uiso 1 1 calc R U . . .
C17 C 0.6548(3) 0.8591(2) 0.48532(19) 0.0388(9) Uani 1 1 d . . . . .
H17A H 0.569344 0.869505 0.467075 0.058 Uiso 1 1 calc R U . . .
H17B H 0.690890 0.939018 0.476862 0.058 Uiso 1 1 calc R U . . .
H17C H 0.685157 0.833372 0.552079 0.058 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 N1 2.027(2) . ?
Zn1 N2 2.035(2) . ?
Zn1 S2 2.3464(8) 3_666 ?
Zn1 S1 2.4822(7) . ?
S1 C1 1.734(3) . ?
S2 C11 1.769(2) . ?
N1 C1 1.299(3) . ?
N1 C5 1.469(3) . ?
N2 C11 1.284(3) . ?
N2 C15 1.484(3) . ?
C1 C2 1.520(4) . ?
C2 C3 1.506(5) . ?
C2 C4 1.533(5) . ?
C2 H2 1.0000 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.515(4) . ?
C5 C7 1.521(4) . ?
C5 H5 1.0000 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C11 C12 1.511(3) . ?
C12 C13 1.506(4) . ?
C12 C14 1.520(4) . ?
C12 H12 1.0000 . ?
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 C17 1.514(4) . ?
C15 C16 1.526(4) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 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
N1 Zn1 N2 121.76(9) . . ?
N1 Zn1 S2 128.85(7) . 3_666 ?
N2 Zn1 S2 107.18(7) . 3_666 ?
N1 Zn1 S1 68.81(6) . . ?
N2 Zn1 S1 114.97(6) . . ?
S2 Zn1 S1 104.70(3) 3_666 . ?
C1 S1 Zn1 74.27(9) . . ?
C11 S2 Zn1 106.89(9) . 3_666 ?
C1 N1 C5 124.4(2) . . ?
C1 N1 Zn1 101.38(17) . . ?
C5 N1 Zn1 134.16(17) . . ?
C11 N2 C15 123.1(2) . . ?
C11 N2 Zn1 112.51(17) . . ?
C15 N2 Zn1 124.35(16) . . ?
N1 C1 C2 125.4(2) . . ?
N1 C1 S1 115.5(2) . . ?
C2 C1 S1 119.1(2) . . ?
C3 C2 C1 109.7(3) . . ?
C3 C2 C4 110.0(3) . . ?
C1 C2 C4 111.2(3) . . ?
C3 C2 H2 108.6 . . ?
C1 C2 H2 108.6 . . ?
C4 C2 H2 108.6 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 C6 109.5(3) . . ?
N1 C5 C7 108.3(3) . . ?
C6 C5 C7 112.1(3) . . ?
N1 C5 H5 109.0 . . ?
C6 C5 H5 109.0 . . ?
C7 C5 H5 109.0 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C11 C12 125.7(2) . . ?
N2 C11 S2 115.85(19) . . ?
C12 C11 S2 118.20(19) . . ?
C13 C12 C11 109.4(2) . . ?
C13 C12 C14 111.1(2) . . ?
C11 C12 C14 113.6(2) . . ?
C13 C12 H12 107.5 . . ?
C11 C12 H12 107.5 . . ?
C14 C12 H12 107.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C15 C17 108.9(2) . . ?
N2 C15 C16 108.3(2) . . ?
C17 C15 C16 112.6(2) . . ?
N2 C15 H15 109.0 . . ?
C17 C15 H15 109.0 . . ?
C16 C15 H15 109.0 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 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
C5 N1 C1 C2 -3.2(5) . . . . ?
Zn1 N1 C1 C2 -179.8(3) . . . . ?
C5 N1 C1 S1 175.4(2) . . . . ?
Zn1 N1 C1 S1 -1.2(2) . . . . ?
Zn1 S1 C1 N1 1.0(2) . . . . ?
Zn1 S1 C1 C2 179.7(3) . . . . ?
N1 C1 C2 C3 105.8(4) . . . . ?
S1 C1 C2 C3 -72.7(4) . . . . ?
N1 C1 C2 C4 -132.2(3) . . . . ?
S1 C1 C2 C4 49.3(4) . . . . ?
C1 N1 C5 C6 129.4(3) . . . . ?
Zn1 N1 C5 C6 -55.2(4) . . . . ?
C1 N1 C5 C7 -108.1(3) . . . . ?
Zn1 N1 C5 C7 67.3(3) . . . . ?
C15 N2 C11 C12 -4.0(4) . . . . ?
Zn1 N2 C11 C12 175.5(2) . . . . ?
C15 N2 C11 S2 170.7(2) . . . . ?
Zn1 N2 C11 S2 -9.9(3) . . . . ?
Zn1 S2 C11 N2 93.7(2) 3_666 . . . ?
Zn1 S2 C11 C12 -91.3(2) 3_666 . . . ?
N2 C11 C12 C13 94.7(3) . . . . ?
S2 C11 C12 C13 -79.8(3) . . . . ?
N2 C11 C12 C14 -140.6(3) . . . . ?
S2 C11 C12 C14 44.9(3) . . . . ?
C11 N2 C15 C17 121.7(3) . . . . ?
Zn1 N2 C15 C17 -57.6(3) . . . . ?
C11 N2 C15 C16 -115.6(3) . . . . ?
Zn1 N2 C15 C16 65.1(3) . . . . ?

_refine_diff_density_max         0.734
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.074



_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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_e21alj18
_database_code_depnum_ccdc_archive 'CCDC 2351133'
loop_
_audit_author_name
_audit_author_address
'Gabriele Kociok Kohn'
;Material and Chemical Characterisation Facility, University of Bath
United Kingdom
;
_audit_update_record             
;
2024-04-25 deposited with the CCDC.	2024-06-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H48 N4 S4 Zn2'
_chemical_formula_sum            'C40 H48 N4 S4 Zn2'
_chemical_formula_weight         843.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.9334(4)
_cell_length_b                   17.3065(5)
_cell_length_c                   12.9808(5)
_cell_angle_alpha                90
_cell_angle_beta                 111.491(4)
_cell_angle_gamma                90
_cell_volume                     2076.41(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6977
_cell_measurement_theta_min      3.2610
_cell_measurement_theta_max      29.3740

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_F_000             880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.389
_shelx_estimated_absorpt_T_min   0.443
_shelx_estimated_absorpt_T_max   0.874
_exptl_absorpt_correction_T_min  0.79966
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.753
_oxdiff_exptl_absorpt_empirical_full_max 1.292
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.0734
_diffrn_reflns_number            17282
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.225
_diffrn_reflns_theta_max         29.776
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.888
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.888
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.888
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5273
_reflns_number_gt                4355
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2018/3 (Sheldrick, 2018)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0216P)²+0.9615P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5273
_refine_ls_number_parameters     230
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0311
_refine_ls_wR_factor_ref         0.0653
_refine_ls_wR_factor_gt          0.0609
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.07124(2) 0.59282(2) 0.47656(2) 0.02035(6) Uani 1 1 d . . . . .
S1 S -0.04973(5) 0.71120(3) 0.45624(4) 0.02578(10) Uani 1 1 d . . . . .
S2 S -0.15998(5) 0.48574(3) 0.36521(4) 0.02365(10) Uani 1 1 d . . . . .
N1 N 0.22292(15) 0.68695(8) 0.50628(11) 0.0190(3) Uani 1 1 d . . . . .
N2 N 0.08472(15) 0.52705(8) 0.35152(11) 0.0190(3) Uani 1 1 d . . . . .
C1 C 0.12999(18) 0.74173(10) 0.49863(13) 0.0203(3) Uani 1 1 d . . . . .
C2 C 0.1681(2) 0.82589(10) 0.52666(15) 0.0266(4) Uani 1 1 d . . . . .
H2 H 0.269126 0.834491 0.530002 0.032 Uiso 1 1 calc R U . . .
C3 C 0.1639(3) 0.84344(12) 0.64123(18) 0.0424(5) Uani 1 1 d . . . . .
H3A H 0.066099 0.834196 0.640205 0.064 Uiso 1 1 calc R U . . .
H3B H 0.190455 0.897570 0.660248 0.064 Uiso 1 1 calc R U . . .
H3C H 0.232545 0.809764 0.696472 0.064 Uiso 1 1 calc R U . . .
C4 C 0.0676(3) 0.88081(12) 0.4396(2) 0.0477(6) Uani 1 1 d . . . . .
H4A H 0.072965 0.869464 0.367213 0.072 Uiso 1 1 calc R U . . .
H4B H 0.097685 0.934326 0.460232 0.072 Uiso 1 1 calc R U . . .
H4C H -0.032056 0.873730 0.435622 0.072 Uiso 1 1 calc R U . . .
C5 C -0.02129(18) 0.47883(10) 0.31167(13) 0.0200(3) Uani 1 1 d . . . . .
C6 C -0.0346(2) 0.42290(11) 0.21905(15) 0.0287(4) Uani 1 1 d . . . . .
H6 H 0.064038 0.415084 0.216885 0.034 Uiso 1 1 calc R U . . .
C7 C -0.1307(3) 0.45863(15) 0.10830(17) 0.0521(7) Uani 1 1 d . . . . .
H7A H -0.228541 0.466397 0.108124 0.078 Uiso 1 1 calc R U . . .
H7B H -0.134791 0.423849 0.047660 0.078 Uiso 1 1 calc R U . . .
H7C H -0.090231 0.508476 0.098391 0.078 Uiso 1 1 calc R U . . .
C8 C -0.0932(2) 0.34383(12) 0.23484(17) 0.0362(5) Uani 1 1 d . . . . .
H8A H -0.034050 0.323099 0.307636 0.054 Uiso 1 1 calc R U . . .
H8B H -0.089659 0.308469 0.176934 0.054 Uiso 1 1 calc R U . . .
H8C H -0.193559 0.349289 0.230050 0.054 Uiso 1 1 calc R U . . .
C11 C 0.37557(18) 0.70080(9) 0.54338(14) 0.0201(3) Uani 1 1 d . . . . .
C12 C 0.4565(2) 0.71748(11) 0.65340(16) 0.0287(4) Uani 1 1 d . . . . .
H12 H 0.410336 0.722163 0.705538 0.034 Uiso 1 1 calc R U . . .
C13 C 0.6051(2) 0.72729(12) 0.68692(18) 0.0385(5) Uani 1 1 d . . . . .
H13 H 0.660197 0.738920 0.762172 0.046 Uiso 1 1 calc R U . . .
C14 C 0.6738(2) 0.72033(12) 0.6122(2) 0.0388(5) Uani 1 1 d . . . . .
H14 H 0.775319 0.728011 0.635575 0.047 Uiso 1 1 calc R U . . .
C15 C 0.5941(2) 0.70217(11) 0.50346(19) 0.0340(5) Uani 1 1 d . . . . .
H15 H 0.641229 0.696795 0.452029 0.041 Uiso 1 1 calc R U . . .
C16 C 0.44502(19) 0.69162(11) 0.46839(16) 0.0266(4) Uani 1 1 d . . . . .
H16 H 0.390898 0.678218 0.393616 0.032 Uiso 1 1 calc R U . . .
C21 C 0.20471(18) 0.52854(10) 0.31454(14) 0.0194(3) Uani 1 1 d . . . . .
C22 C 0.2010(2) 0.57558(11) 0.22720(14) 0.0261(4) Uani 1 1 d . . . . .
H22 H 0.116793 0.604826 0.188074 0.031 Uiso 1 1 calc R U . . .
C23 C 0.3217(2) 0.57959(12) 0.19736(15) 0.0304(4) Uani 1 1 d . . . . .
H23 H 0.320016 0.611855 0.137698 0.036 Uiso 1 1 calc R U . . .
C24 C 0.4440(2) 0.53691(11) 0.25399(16) 0.0297(4) Uani 1 1 d . . . . .
H24 H 0.525852 0.539537 0.232836 0.036 Uiso 1 1 calc R U . . .
C25 C 0.4473(2) 0.49030(11) 0.34159(17) 0.0303(4) Uani 1 1 d . . . . .
H25 H 0.531480 0.460950 0.380462 0.036 Uiso 1 1 calc R U . . .
C26 C 0.32802(19) 0.48641(10) 0.37264(15) 0.0250(4) Uani 1 1 d . . . . .
H26 H 0.330703 0.455033 0.433413 0.030 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 N2 2.0266(13) . ?
Zn1 N1 2.1557(14) . ?
Zn1 S1 2.3407(5) . ?
Zn1 S2 2.3489(5) 3_566 ?
S1 C1 1.7462(18) . ?
S2 C5 1.7598(17) . ?
N1 C1 1.301(2) . ?
N1 C11 1.433(2) . ?
N2 C5 1.294(2) . ?
N2 C21 1.439(2) . ?
C1 C2 1.515(2) . ?
C2 C4 1.533(3) . ?
C2 C3 1.533(3) . ?
C2 H2 1.0000 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.511(2) . ?
C6 C8 1.530(3) . ?
C6 C7 1.535(3) . ?
C6 H6 1.0000 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C11 C12 1.388(2) . ?
C11 C16 1.393(2) . ?
C12 C13 1.388(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.381(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.378(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.393(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C22 1.385(2) . ?
C21 C26 1.387(2) . ?
C22 C23 1.390(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.381(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.385(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(2) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Zn1 N1 108.71(5) . . ?
N2 Zn1 S1 125.67(4) . . ?
N1 Zn1 S1 69.82(4) . . ?
N2 Zn1 S2 105.16(4) . 3_566 ?
N1 Zn1 S2 105.49(4) . 3_566 ?
S1 Zn1 S2 128.161(18) . 3_566 ?
C1 S1 Zn1 78.81(6) . . ?
C5 S2 Zn1 102.04(6) . 3_566 ?
C1 N1 C11 122.51(14) . . ?
C1 N1 Zn1 96.15(10) . . ?
C11 N1 Zn1 140.42(11) . . ?
C5 N2 C21 122.04(14) . . ?
C5 N2 Zn1 113.55(11) . . ?
C21 N2 Zn1 124.26(11) . . ?
N1 C1 C2 125.05(15) . . ?
N1 C1 S1 114.73(13) . . ?
C2 C1 S1 120.19(13) . . ?
C1 C2 C4 112.40(16) . . ?
C1 C2 C3 109.28(15) . . ?
C4 C2 C3 110.54(17) . . ?
C1 C2 H2 108.2 . . ?
C4 C2 H2 108.2 . . ?
C3 C2 H2 108.2 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 C6 123.55(15) . . ?
N2 C5 S2 116.01(13) . . ?
C6 C5 S2 120.31(13) . . ?
C5 C6 C8 113.15(15) . . ?
C5 C6 C7 109.29(17) . . ?
C8 C6 C7 110.44(17) . . ?
C5 C6 H6 107.9 . . ?
C8 C6 H6 107.9 . . ?
C7 C6 H6 107.9 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C12 C11 C16 119.61(16) . . ?
C12 C11 N1 121.54(15) . . ?
C16 C11 N1 118.68(16) . . ?
C13 C12 C11 119.77(18) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C14 C13 C12 120.8(2) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C15 C14 C13 119.55(18) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C16 120.52(19) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C15 C16 C11 119.74(18) . . ?
C15 C16 H16 120.1 . . ?
C11 C16 H16 120.1 . . ?
C22 C21 C26 120.49(15) . . ?
C22 C21 N2 120.44(15) . . ?
C26 C21 N2 118.92(15) . . ?
C21 C22 C23 119.36(17) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C24 C23 C22 120.35(17) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 120.03(16) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 C26 120.09(18) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C21 119.68(17) . . ?
C25 C26 H26 120.2 . . ?
C21 C26 H26 120.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 N1 C1 C2 0.2(3) . . . . ?
Zn1 N1 C1 C2 171.24(15) . . . . ?
C11 N1 C1 S1 -177.86(12) . . . . ?
Zn1 N1 C1 S1 -6.80(12) . . . . ?
Zn1 S1 C1 N1 6.34(12) . . . . ?
Zn1 S1 C1 C2 -171.80(14) . . . . ?
N1 C1 C2 C4 135.61(19) . . . . ?
S1 C1 C2 C4 -46.5(2) . . . . ?
N1 C1 C2 C3 -101.3(2) . . . . ?
S1 C1 C2 C3 76.67(18) . . . . ?
C21 N2 C5 C6 -3.5(3) . . . . ?
Zn1 N2 C5 C6 -179.21(13) . . . . ?
C21 N2 C5 S2 -179.31(12) . . . . ?
Zn1 N2 C5 S2 5.02(16) . . . . ?
Zn1 S2 C5 N2 -86.25(13) 3_566 . . . ?
Zn1 S2 C5 C6 97.83(14) 3_566 . . . ?
N2 C5 C6 C8 141.54(18) . . . . ?
S2 C5 C6 C8 -42.9(2) . . . . ?
N2 C5 C6 C7 -94.9(2) . . . . ?
S2 C5 C6 C7 80.65(18) . . . . ?
C1 N1 C11 C12 71.6(2) . . . . ?
Zn1 N1 C11 C12 -94.4(2) . . . . ?
C1 N1 C11 C16 -113.15(19) . . . . ?
Zn1 N1 C11 C16 80.9(2) . . . . ?
C16 C11 C12 C13 2.1(3) . . . . ?
N1 C11 C12 C13 177.26(17) . . . . ?
C11 C12 C13 C14 -0.3(3) . . . . ?
C12 C13 C14 C15 -1.1(3) . . . . ?
C13 C14 C15 C16 0.7(3) . . . . ?
C14 C15 C16 C11 1.1(3) . . . . ?
C12 C11 C16 C15 -2.5(3) . . . . ?
N1 C11 C16 C15 -177.80(16) . . . . ?
C5 N2 C21 C22 90.7(2) . . . . ?
Zn1 N2 C21 C22 -94.06(18) . . . . ?
C5 N2 C21 C26 -93.8(2) . . . . ?
Zn1 N2 C21 C26 81.40(18) . . . . ?
C26 C21 C22 C23 0.7(3) . . . . ?
N2 C21 C22 C23 176.10(16) . . . . ?
C21 C22 C23 C24 0.2(3) . . . . ?
C22 C23 C24 C25 -0.5(3) . . . . ?
C23 C24 C25 C26 0.0(3) . . . . ?
C24 C25 C26 C21 0.9(3) . . . . ?
C22 C21 C26 C25 -1.3(3) . . . . ?
N2 C21 C26 C25 -176.73(16) . . . . ?

_refine_diff_density_max         0.336
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.060



_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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_e21alj04
_database_code_depnum_ccdc_archive 'CCDC 2351134'
loop_
_audit_author_name
_audit_author_address
'Gabriele Kociok Kohn'
;Material and Chemical Characterisation Facility, University of Bath
United Kingdom
;
_audit_update_record             
;
2024-04-25 deposited with the CCDC.	2024-06-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H32 N2 S2 Zn'
_chemical_formula_sum            'C16 H32 N2 S2 Zn'
_chemical_formula_weight         381.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

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

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

_cell_length_a                   7.9497(3)
_cell_length_b                   11.5685(5)
_cell_length_c                   22.2132(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2042.86(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6846
_cell_measurement_theta_min      3.5890
_cell_measurement_theta_max      28.9320

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_F_000             816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.600
_exptl_crystal_size_min          0.500
_exptl_absorpt_coefficient_mu    1.403
_shelx_estimated_absorpt_T_min   0.440
_shelx_estimated_absorpt_T_max   0.540
_exptl_absorpt_correction_T_min  0.74748
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.881
_oxdiff_exptl_absorpt_empirical_full_max 1.313
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.0734
_diffrn_reflns_number            16151
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.109
_diffrn_reflns_theta_max         29.285
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.907
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.907
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2530
_reflns_number_gt                2242
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2018/3 (Sheldrick, 2018)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0194P)²+1.6148P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2530
_refine_ls_number_parameters     101
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0317
_refine_ls_wR_factor_ref         0.0662
_refine_ls_wR_factor_gt          0.0635
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.500000 0.69354(2) 0.750000 0.02015(9) Uani 1 2 d S T P . .
S1 S 0.34652(6) 0.76571(4) 0.66798(2) 0.02424(11) Uani 1 1 d . . . . .
N1 N 0.57712(18) 0.61068(12) 0.67429(6) 0.0186(3) Uani 1 1 d . . . . .
C1 C 0.4759(2) 0.65890(14) 0.63634(8) 0.0181(3) Uani 1 1 d . . . . .
C2 C 0.4554(2) 0.63256(16) 0.57001(8) 0.0247(4) Uani 1 1 d . . . . .
H2 H 0.547395 0.578517 0.557703 0.030 Uiso 1 1 calc R U . . .
C3 C 0.4698(3) 0.7423(2) 0.53201(9) 0.0413(5) Uani 1 1 d . . . . .
H3A H 0.376675 0.794520 0.541783 0.062 Uiso 1 1 calc R U . . .
H3B H 0.464931 0.721930 0.489213 0.062 Uiso 1 1 calc R U . . .
H3C H 0.576951 0.780709 0.540654 0.062 Uiso 1 1 calc R U . . .
C4 C 0.2864(2) 0.57190(18) 0.55963(9) 0.0335(5) Uani 1 1 d . . . . .
H4A H 0.281121 0.501605 0.584179 0.050 Uiso 1 1 calc R U . . .
H4B H 0.275468 0.551426 0.517000 0.050 Uiso 1 1 calc R U . . .
H4C H 0.194476 0.623913 0.571084 0.050 Uiso 1 1 calc R U . . .
C11 C 0.7048(2) 0.51865(15) 0.66322(8) 0.0238(4) Uani 1 1 d . . . . .
C12 C 0.7779(3) 0.4924(2) 0.72493(10) 0.0446(6) Uani 1 1 d . . . . .
H12A H 0.826723 0.563023 0.741956 0.067 Uiso 1 1 calc R U . . .
H12B H 0.865460 0.433288 0.721144 0.067 Uiso 1 1 calc R U . . .
H12C H 0.688514 0.464130 0.751512 0.067 Uiso 1 1 calc R U . . .
C13 C 0.8462(2) 0.56219(17) 0.62264(10) 0.0340(5) Uani 1 1 d . . . . .
H13A H 0.800950 0.579609 0.582620 0.051 Uiso 1 1 calc R U . . .
H13B H 0.933223 0.502546 0.619209 0.051 Uiso 1 1 calc R U . . .
H13C H 0.895231 0.632375 0.640038 0.051 Uiso 1 1 calc R U . . .
C14 C 0.6254(3) 0.40819(16) 0.63825(11) 0.0398(5) Uani 1 1 d . . . . .
H14A H 0.530589 0.385311 0.663783 0.060 Uiso 1 1 calc R U . . .
H14B H 0.709521 0.346244 0.637789 0.060 Uiso 1 1 calc R U . . .
H14C H 0.585356 0.422243 0.597178 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 N1 2.0305(14) . ?
Zn1 N1 2.0305(14) 4_656 ?
Zn1 S1 2.3464(4) . ?
Zn1 S1 2.3464(4) 4_656 ?
Zn1 C1 2.5636(17) . ?
Zn1 C1 2.5636(17) 4_656 ?
S1 C1 1.7545(17) . ?
N1 C1 1.292(2) . ?
N1 C11 1.492(2) . ?
C1 C2 1.513(2) . ?
C2 C3 1.529(3) . ?
C2 C4 1.534(3) . ?
C2 H2 1.0000 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C11 C12 1.519(3) . ?
C11 C13 1.526(3) . ?
C11 C14 1.529(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 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
N1 Zn1 N1 123.66(8) . 4_656 ?
N1 Zn1 S1 71.45(4) . . ?
N1 Zn1 S1 130.85(4) 4_656 . ?
N1 Zn1 S1 130.85(4) . 4_656 ?
N1 Zn1 S1 71.45(4) 4_656 4_656 ?
S1 Zn1 S1 138.31(3) . 4_656 ?
N1 Zn1 C1 29.90(5) . . ?
N1 Zn1 C1 136.00(5) 4_656 . ?
S1 Zn1 C1 41.58(4) . . ?
S1 Zn1 C1 149.24(4) 4_656 . ?
N1 Zn1 C1 136.00(5) . 4_656 ?
N1 Zn1 C1 29.90(5) 4_656 4_656 ?
S1 Zn1 C1 149.24(4) . 4_656 ?
S1 Zn1 C1 41.58(4) 4_656 4_656 ?
C1 Zn1 C1 162.01(8) . 4_656 ?
C1 S1 Zn1 75.86(6) . . ?
C1 N1 C11 128.65(15) . . ?
C1 N1 Zn1 98.54(11) . . ?
C11 N1 Zn1 132.77(11) . . ?
N1 C1 C2 127.97(15) . . ?
N1 C1 S1 114.06(13) . . ?
C2 C1 S1 117.96(12) . . ?
N1 C1 Zn1 51.56(9) . . ?
C2 C1 Zn1 176.75(12) . . ?
S1 C1 Zn1 62.56(5) . . ?
C1 C2 C3 111.25(16) . . ?
C1 C2 C4 109.43(15) . . ?
C3 C2 C4 111.24(17) . . ?
C1 C2 H2 108.3 . . ?
C3 C2 H2 108.3 . . ?
C4 C2 H2 108.3 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C11 C12 104.70(15) . . ?
N1 C11 C13 111.29(14) . . ?
C12 C11 C13 108.51(17) . . ?
N1 C11 C14 112.04(15) . . ?
C12 C11 C14 108.56(17) . . ?
C13 C11 C14 111.43(16) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 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
C11 N1 C1 C2 2.0(3) . . . . ?
Zn1 N1 C1 C2 -175.91(15) . . . . ?
C11 N1 C1 S1 -179.19(13) . . . . ?
Zn1 N1 C1 S1 2.94(13) . . . . ?
C11 N1 C1 Zn1 177.9(2) . . . . ?
Zn1 S1 C1 N1 -2.60(12) . . . . ?
Zn1 S1 C1 C2 176.38(14) . . . . ?
N1 C1 C2 C3 -127.7(2) . . . . ?
S1 C1 C2 C3 53.49(19) . . . . ?
N1 C1 C2 C4 109.0(2) . . . . ?
S1 C1 C2 C4 -69.83(18) . . . . ?
C1 N1 C11 C12 -176.97(18) . . . . ?
Zn1 N1 C11 C12 0.2(2) . . . . ?
C1 N1 C11 C13 66.0(2) . . . . ?
Zn1 N1 C11 C13 -116.87(16) . . . . ?
C1 N1 C11 C14 -59.5(2) . . . . ?
Zn1 N1 C11 C14 117.62(17) . . . . ?

_refine_diff_density_max         0.522
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.057



_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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_e23alj36
_database_code_depnum_ccdc_archive 'CCDC 2351131'
loop_
_audit_author_name
_audit_author_address
'Gabriele Kociok Kohn'
;Material and Chemical Characterisation Facility, University of Bath
United Kingdom
;
_audit_update_record             
;
2024-04-25 deposited with the CCDC.	2024-06-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H96 Cd3 N6 S6, C4 H8 O'
_chemical_formula_sum            'C52 H104 Cd3 N6 O S6'
_chemical_formula_weight         1358.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.6481(2)
_cell_length_b                   15.5456(4)
_cell_length_c                   19.0812(4)
_cell_angle_alpha                91.1994(19)
_cell_angle_beta                 99.1325(16)
_cell_angle_gamma                101.580(2)
_cell_volume                     3336.94(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    18520
_cell_measurement_theta_min      3.4260
_cell_measurement_theta_max      30.1550

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_F_000             1412
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    1.171
_shelx_estimated_absorpt_T_min   0.758
_shelx_estimated_absorpt_T_max   0.922
_exptl_absorpt_correction_T_min  0.96529
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.94a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.911
_oxdiff_exptl_absorpt_empirical_full_max 1.120
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      149.9(6)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 16.1468
_diffrn_reflns_number            49391
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.944
_diffrn_reflns_theta_max         30.421
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.870
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.870
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.870
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             17582
_reflns_number_gt                13361
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.94a (Rigaku OD, 2023)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2018/3 (Sheldrick, 2018)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0257P)²+0.1099P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17582
_refine_ls_number_parameters     643
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0362
_refine_ls_wR_factor_ref         0.0827
_refine_ls_wR_factor_gt          0.0729
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.53661(2) 0.56737(2) 0.26051(2) 0.02024(5) Uani 1 1 d . . . . .
Cd2 Cd 0.68846(2) 0.40405(2) 0.22604(2) 0.01776(5) Uani 1 1 d . . . . .
Cd3 Cd 0.82012(2) 0.22172(2) 0.19115(2) 0.01846(5) Uani 1 1 d . . . . .
S1 S 0.48957(7) 0.71262(5) 0.21412(4) 0.02735(16) Uani 1 1 d . . . . .
S2 S 0.56908(6) 0.41078(5) 0.32661(3) 0.02078(14) Uani 1 1 d . . . . .
S3 S 0.68341(6) 0.54427(5) 0.16157(3) 0.02086(14) Uani 1 1 d . . . . .
S4 S 0.89857(5) 0.38607(4) 0.26781(3) 0.01889(14) Uani 1 1 d . . . . .
S5 S 0.60294(6) 0.26460(4) 0.14687(3) 0.01921(14) Uani 1 1 d . . . . .
S6 S 1.02070(6) 0.16987(5) 0.22132(4) 0.02509(15) Uani 1 1 d . . . . .
N1 N 0.42997(19) 0.64485(16) 0.32993(11) 0.0227(5) Uani 1 1 d . . . . .
N2 N 0.39635(18) 0.43522(15) 0.22924(11) 0.0205(5) Uani 1 1 d . . . . .
N3 N 0.74917(18) 0.63154(15) 0.28501(11) 0.0194(5) Uani 1 1 d . . . . .
N4 N 0.80991(18) 0.23490(15) 0.31612(11) 0.0189(5) Uani 1 1 d . . . . .
N5 N 0.77662(18) 0.27321(14) 0.07486(11) 0.0190(5) Uani 1 1 d . . . . .
N6 N 0.82179(19) 0.07638(15) 0.15373(11) 0.0210(5) Uani 1 1 d . . . . .
C1 C 0.4287(2) 0.71331(19) 0.29203(14) 0.0224(6) Uani 1 1 d . . . . .
C2 C 0.4253(2) 0.37865(19) 0.27260(14) 0.0204(6) Uani 1 1 d . . . . .
C3 C 0.7838(2) 0.62007(17) 0.22559(14) 0.0204(6) Uani 1 1 d . . . . .
C4 C 0.8689(2) 0.31208(18) 0.33615(13) 0.0175(5) Uani 1 1 d . . . . .
C5 C 0.6709(2) 0.28724(17) 0.07016(13) 0.0188(5) Uani 1 1 d . . . . .
C6 C 0.9319(2) 0.07476(19) 0.17533(14) 0.0240(6) Uani 1 1 d . . . . .
C7 C 0.3827(3) 0.7950(2) 0.30801(16) 0.0290(7) Uani 1 1 d . . . . .
H7 H 0.350389 0.787102 0.353502 0.035 Uiso 1 1 calc R U . . .
C8 C 0.2824(3) 0.8077(3) 0.2503(2) 0.0597(12) Uani 1 1 d . . . . .
H8A H 0.253684 0.860124 0.262884 0.090 Uiso 1 1 calc R U . . .
H8B H 0.217209 0.756057 0.245911 0.090 Uiso 1 1 calc R U . . .
H8C H 0.311642 0.815120 0.204957 0.090 Uiso 1 1 calc R U . . .
C9 C 0.4840(3) 0.8760(2) 0.3188(2) 0.0529(10) Uani 1 1 d . . . . .
H9A H 0.454987 0.926714 0.334995 0.079 Uiso 1 1 calc R U . . .
H9B H 0.512887 0.888127 0.273803 0.079 Uiso 1 1 calc R U . . .
H9C H 0.548948 0.865109 0.354633 0.079 Uiso 1 1 calc R U . . .
C10 C 0.3757(3) 0.6302(2) 0.39655(15) 0.0293(7) Uani 1 1 d . . . . .
C11 C 0.4411(3) 0.6966(3) 0.45770(16) 0.0460(10) Uani 1 1 d . . . . .
H11A H 0.412265 0.678749 0.501818 0.069 Uiso 1 1 calc R U . . .
H11B H 0.426140 0.755066 0.446889 0.069 Uiso 1 1 calc R U . . .
H11C H 0.526640 0.698205 0.463407 0.069 Uiso 1 1 calc R U . . .
C12 C 0.3912(3) 0.5387(3) 0.41650(17) 0.0470(10) Uani 1 1 d . . . . .
H12A H 0.362287 0.525295 0.461349 0.071 Uiso 1 1 calc R U . . .
H12B H 0.475580 0.536243 0.422076 0.071 Uiso 1 1 calc R U . . .
H12C H 0.345832 0.495548 0.378948 0.071 Uiso 1 1 calc R U . . .
C13 C 0.2419(2) 0.6291(2) 0.38189(16) 0.0368(8) Uani 1 1 d . . . . .
H13A H 0.205750 0.605650 0.422346 0.055 Uiso 1 1 calc R U . . .
H13B H 0.204996 0.591943 0.338904 0.055 Uiso 1 1 calc R U . . .
H13C H 0.229720 0.689156 0.375051 0.055 Uiso 1 1 calc R U . . .
C14 C 0.3518(2) 0.29013(19) 0.28693(14) 0.0240(6) Uani 1 1 d . . . . .
H14 H 0.271754 0.283181 0.256721 0.029 Uiso 1 1 calc R U . . .
C15 C 0.4045(3) 0.2130(2) 0.26784(18) 0.0375(8) Uani 1 1 d . . . . .
H15A H 0.351770 0.157985 0.276150 0.056 Uiso 1 1 calc R U . . .
H15B H 0.482568 0.217347 0.297411 0.056 Uiso 1 1 calc R U . . .
H15C H 0.413323 0.213866 0.217613 0.056 Uiso 1 1 calc R U . . .
C16 C 0.3337(3) 0.2881(2) 0.36455(16) 0.0390(8) Uani 1 1 d . . . . .
H16A H 0.275253 0.235215 0.370898 0.059 Uiso 1 1 calc R U . . .
H16B H 0.304955 0.340432 0.377299 0.059 Uiso 1 1 calc R U . . .
H16C H 0.409440 0.287377 0.395215 0.059 Uiso 1 1 calc R U . . .
C17 C 0.2854(2) 0.4199(2) 0.17464(15) 0.0270(6) Uani 1 1 d . . . . .
C18 C 0.1783(2) 0.4239(2) 0.21076(16) 0.0354(8) Uani 1 1 d . . . . .
H18A H 0.107707 0.421009 0.174484 0.053 Uiso 1 1 calc R U . . .
H18B H 0.193681 0.479106 0.239693 0.053 Uiso 1 1 calc R U . . .
H18C H 0.164834 0.374149 0.241255 0.053 Uiso 1 1 calc R U . . .
C19 C 0.3038(3) 0.4957(2) 0.12604(17) 0.0448(9) Uani 1 1 d . . . . .
H19A H 0.237689 0.486822 0.086089 0.067 Uiso 1 1 calc R U . . .
H19B H 0.378580 0.498314 0.107956 0.067 Uiso 1 1 calc R U . . .
H19C H 0.307146 0.550981 0.152693 0.067 Uiso 1 1 calc R U . . .
C20 C 0.2689(2) 0.3336(2) 0.12903(15) 0.0335(7) Uani 1 1 d . . . . .
H20A H 0.223013 0.338916 0.082185 0.050 Uiso 1 1 calc R U . . .
H20B H 0.226249 0.284709 0.152604 0.050 Uiso 1 1 calc R U . . .
H20C H 0.346872 0.322470 0.123375 0.050 Uiso 1 1 calc R U . . .
C21 C 0.8957(2) 0.66646(19) 0.19976(15) 0.0266(6) Uani 1 1 d . . . . .
H21 H 0.941112 0.711541 0.237573 0.032 Uiso 1 1 calc R U . . .
C22 C 0.9753(3) 0.6025(2) 0.18732(18) 0.0371(8) Uani 1 1 d . . . . .
H22A H 1.048733 0.634924 0.173421 0.056 Uiso 1 1 calc R U . . .
H22B H 0.933562 0.558584 0.149392 0.056 Uiso 1 1 calc R U . . .
H22C H 0.994709 0.572904 0.231176 0.056 Uiso 1 1 calc R U . . .
C23 C 0.8638(3) 0.7145(2) 0.13210(18) 0.0407(8) Uani 1 1 d . . . . .
H23A H 0.936264 0.750307 0.119615 0.061 Uiso 1 1 calc R U . . .
H23B H 0.809125 0.752491 0.140541 0.061 Uiso 1 1 calc R U . . .
H23C H 0.825599 0.671218 0.092986 0.061 Uiso 1 1 calc R U . . .
C24 C 0.8160(2) 0.6933(2) 0.34563(15) 0.0254(6) Uani 1 1 d . . . . .
C25 C 0.9419(2) 0.6782(2) 0.37128(16) 0.0332(7) Uani 1 1 d . . . . .
H25A H 0.975043 0.711335 0.416682 0.050 Uiso 1 1 calc R U . . .
H25B H 0.992517 0.698174 0.335921 0.050 Uiso 1 1 calc R U . . .
H25C H 0.938515 0.615369 0.377581 0.050 Uiso 1 1 calc R U . . .
C26 C 0.7440(3) 0.6715(2) 0.40600(15) 0.0393(8) Uani 1 1 d . . . . .
H26A H 0.782779 0.709123 0.448457 0.059 Uiso 1 1 calc R U . . .
H26B H 0.739587 0.609675 0.416753 0.059 Uiso 1 1 calc R U . . .
H26C H 0.663514 0.681763 0.391348 0.059 Uiso 1 1 calc R U . . .
C27 C 0.8176(3) 0.7885(2) 0.32610(17) 0.0390(8) Uani 1 1 d . . . . .
H27A H 0.850137 0.828034 0.368386 0.059 Uiso 1 1 calc R U . . .
H27B H 0.736446 0.795146 0.308024 0.059 Uiso 1 1 calc R U . . .
H27C H 0.867284 0.803361 0.289392 0.059 Uiso 1 1 calc R U . . .
C28 C 0.9236(2) 0.34925(19) 0.41093(14) 0.0241(6) Uani 1 1 d . . . . .
H28 H 0.906965 0.301392 0.444398 0.029 Uiso 1 1 calc R U . . .
C29 C 1.0590(2) 0.3778(2) 0.41652(16) 0.0390(8) Uani 1 1 d . . . . .
H29A H 1.094464 0.396877 0.465846 0.059 Uiso 1 1 calc R U . . .
H29B H 1.077465 0.426529 0.385689 0.059 Uiso 1 1 calc R U . . .
H29C H 1.091311 0.328131 0.401607 0.059 Uiso 1 1 calc R U . . .
C30 C 0.8687(3) 0.4249(2) 0.43240(15) 0.0336(7) Uani 1 1 d . . . . .
H30A H 0.904733 0.446777 0.481085 0.050 Uiso 1 1 calc R U . . .
H30B H 0.782901 0.404102 0.429962 0.050 Uiso 1 1 calc R U . . .
H30C H 0.883201 0.472457 0.399964 0.050 Uiso 1 1 calc R U . . .
C31 C 0.7773(3) 0.16270(19) 0.36450(15) 0.0262(6) Uani 1 1 d . . . . .
C32 C 0.6985(3) 0.0876(2) 0.31561(17) 0.0442(9) Uani 1 1 d . . . . .
H32A H 0.671709 0.037941 0.343971 0.066 Uiso 1 1 calc R U . . .
H32B H 0.743924 0.068997 0.281106 0.066 Uiso 1 1 calc R U . . .
H32C H 0.629420 0.107569 0.290363 0.066 Uiso 1 1 calc R U . . .
C33 C 0.8883(3) 0.1318(2) 0.39978(17) 0.0390(8) Uani 1 1 d . . . . .
H33A H 0.864661 0.079424 0.426072 0.059 Uiso 1 1 calc R U . . .
H33B H 0.938543 0.178665 0.432648 0.059 Uiso 1 1 calc R U . . .
H33C H 0.932815 0.117385 0.363210 0.059 Uiso 1 1 calc R U . . .
C34 C 0.7044(3) 0.1882(2) 0.41927(15) 0.0320(7) Uani 1 1 d . . . . .
H34A H 0.669746 0.135516 0.442020 0.048 Uiso 1 1 calc R U . . .
H34B H 0.640610 0.215079 0.395218 0.048 Uiso 1 1 calc R U . . .
H34C H 0.756313 0.230349 0.455423 0.048 Uiso 1 1 calc R U . . .
C35 C 0.5922(2) 0.31443(19) 0.00618(14) 0.0224(6) Uani 1 1 d . . . . .
H35 H 0.640887 0.326599 -0.032565 0.027 Uiso 1 1 calc R U . . .
C36 C 0.4888(3) 0.2375(2) -0.02050(16) 0.0360(8) Uani 1 1 d . . . . .
H36A H 0.442711 0.252522 -0.064430 0.054 Uiso 1 1 calc R U . . .
H36B H 0.437441 0.225690 0.015689 0.054 Uiso 1 1 calc R U . . .
H36C H 0.519926 0.185123 -0.029846 0.054 Uiso 1 1 calc R U . . .
C37 C 0.5469(3) 0.3972(2) 0.02108(15) 0.0302(7) Uani 1 1 d . . . . .
H37A H 0.496003 0.410333 -0.021660 0.045 Uiso 1 1 calc R U . . .
H37B H 0.614535 0.446621 0.034372 0.045 Uiso 1 1 calc R U . . .
H37C H 0.501077 0.387920 0.060109 0.045 Uiso 1 1 calc R U . . .
C38 C 0.8511(2) 0.2863(2) 0.01729(14) 0.0249(6) Uani 1 1 d . . . . .
C39 C 0.8882(3) 0.3846(2) 0.00746(18) 0.0429(9) Uani 1 1 d . . . . .
H39A H 0.943496 0.394003 -0.026667 0.064 Uiso 1 1 calc R U . . .
H39B H 0.927097 0.414864 0.053206 0.064 Uiso 1 1 calc R U . . .
H39C H 0.817672 0.408078 -0.010471 0.064 Uiso 1 1 calc R U . . .
C40 C 0.7917(3) 0.2340(2) -0.05255(15) 0.0392(8) Uani 1 1 d . . . . .
H40A H 0.851446 0.231860 -0.082996 0.059 Uiso 1 1 calc R U . . .
H40B H 0.730103 0.262650 -0.076961 0.059 Uiso 1 1 calc R U . . .
H40C H 0.755466 0.174036 -0.042332 0.059 Uiso 1 1 calc R U . . .
C41 C 0.9621(2) 0.2508(2) 0.04535(16) 0.0369(8) Uani 1 1 d . . . . .
H41A H 1.016363 0.259213 0.010583 0.055 Uiso 1 1 calc R U . . .
H41B H 0.939110 0.188025 0.053072 0.055 Uiso 1 1 calc R U . . .
H41C H 1.001918 0.282562 0.090379 0.055 Uiso 1 1 calc R U . . .
C42 C 0.9937(3) -0.0006(2) 0.16562(17) 0.0379(8) Uani 1 1 d . . . . .
H42 H 0.932870 -0.051333 0.141005 0.045 Uiso 1 1 calc R U . . .
C43 C 1.0892(4) 0.0255(3) 0.1177(2) 0.0708(14) Uani 1 1 d . . . . .
H43A H 1.123702 -0.025291 0.108575 0.106 Uiso 1 1 calc R U . . .
H43B H 1.151782 0.073590 0.141693 0.106 Uiso 1 1 calc R U . . .
H43C H 1.052495 0.044810 0.072560 0.106 Uiso 1 1 calc R U . . .
C44 C 1.0477(4) -0.0301(3) 0.2367(2) 0.0606(11) Uani 1 1 d . . . . .
H44A H 1.076582 -0.083986 0.228918 0.091 Uiso 1 1 calc R U . . .
H44B H 0.987157 -0.041546 0.267494 0.091 Uiso 1 1 calc R U . . .
H44C H 1.114075 0.016176 0.259350 0.091 Uiso 1 1 calc R U . . .
C45 C 0.7301(3) 0.00187(19) 0.11561(15) 0.0289(7) Uani 1 1 d . . . . .
C46 C 0.6155(3) 0.0370(2) 0.10117(18) 0.0413(8) Uani 1 1 d . . . . .
H46A H 0.550889 -0.009240 0.076580 0.062 Uiso 1 1 calc R U . . .
H46B H 0.627015 0.087603 0.071361 0.062 Uiso 1 1 calc R U . . .
H46C H 0.595159 0.055241 0.146335 0.062 Uiso 1 1 calc R U . . .
C47 C 0.7594(3) -0.0242(2) 0.04320(16) 0.0446(9) Uani 1 1 d . . . . .
H47A H 0.689967 -0.063903 0.015784 0.067 Uiso 1 1 calc R U . . .
H47B H 0.826601 -0.053900 0.050721 0.067 Uiso 1 1 calc R U . . .
H47C H 0.780107 0.028746 0.017012 0.067 Uiso 1 1 calc R U . . .
C48 C 0.7085(3) -0.0766(2) 0.16259(16) 0.0379(8) Uani 1 1 d . . . . .
H48A H 0.643790 -0.122450 0.137569 0.057 Uiso 1 1 calc R U . . .
H48B H 0.686750 -0.057403 0.207057 0.057 Uiso 1 1 calc R U . . .
H48C H 0.781047 -0.099973 0.173195 0.057 Uiso 1 1 calc R U . . .
O1 O 0.6639(4) 0.0303(3) 0.5541(2) 0.1197(14) Uani 1 1 d . . . . .
C51 C 0.7826(6) 0.0432(5) 0.5839(3) 0.129(3) Uani 1 1 d . . . . .
H51A H 0.790900 0.048249 0.636379 0.155 Uiso 1 1 calc R U . . .
H51B H 0.826572 0.098649 0.568038 0.155 Uiso 1 1 calc R U . . .
C52 C 0.8342(5) -0.0327(4) 0.5621(3) 0.0924(18) Uani 1 1 d . . . . .
H52A H 0.855429 -0.067522 0.603177 0.111 Uiso 1 1 calc R U . . .
H52B H 0.905527 -0.011958 0.540019 0.111 Uiso 1 1 calc R U . . .
C53 C 0.7319(5) -0.0863(4) 0.5079(3) 0.0901(16) Uani 1 1 d . . . . .
H53A H 0.739427 -0.069967 0.458706 0.108 Uiso 1 1 calc R U . . .
H53B H 0.728176 -0.150278 0.511202 0.108 Uiso 1 1 calc R U . . .
C54 C 0.6276(6) -0.0605(4) 0.5305(4) 0.111(2) Uani 1 1 d . . . . .
H54A H 0.560665 -0.068775 0.490216 0.133 Uiso 1 1 calc R U . . .
H54B H 0.601930 -0.096552 0.569506 0.133 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
Cd1 N2 2.353(2) . ?
Cd1 N1 2.409(2) . ?
Cd1 N3 2.442(2) . ?
Cd1 S1 2.5707(8) . ?
Cd1 S3 2.8035(7) . ?
Cd1 S2 2.8296(7) . ?
Cd2 S4 2.5234(7) . ?
Cd2 S3 2.5316(7) . ?
Cd2 S5 2.5480(7) . ?
Cd2 S2 2.5543(7) . ?
Cd3 N6 2.360(2) . ?
Cd3 N5 2.388(2) . ?
Cd3 N4 2.413(2) . ?
Cd3 S6 2.6055(7) . ?
Cd3 S5 2.7532(7) . ?
Cd3 S4 2.8257(7) . ?
S1 C1 1.746(3) . ?
S2 C2 1.792(3) . ?
S3 C3 1.784(3) . ?
S4 C4 1.786(3) . ?
S5 C5 1.781(3) . ?
S6 C6 1.752(3) . ?
N1 C1 1.300(4) . ?
N1 C10 1.509(3) . ?
N2 C2 1.278(3) . ?
N2 C17 1.500(3) . ?
N3 C3 1.283(3) . ?
N3 C24 1.495(3) . ?
N4 C4 1.274(3) . ?
N4 C31 1.497(3) . ?
N5 C5 1.283(3) . ?
N5 C38 1.497(3) . ?
N6 C6 1.289(3) . ?
N6 C45 1.494(3) . ?
C1 C7 1.517(4) . ?
C2 C14 1.523(4) . ?
C3 C21 1.518(4) . ?
C4 C28 1.518(3) . ?
C5 C35 1.527(3) . ?
C6 C42 1.515(4) . ?
C7 C8 1.520(4) . ?
C7 C9 1.528(4) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C12 1.518(4) . ?
C10 C13 1.535(4) . ?
C10 C11 1.536(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.515(4) . ?
C14 C16 1.529(4) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C19 1.517(4) . ?
C17 C18 1.529(4) . ?
C17 C20 1.545(4) . ?
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 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.528(4) . ?
C21 C23 1.537(4) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C27 1.531(4) . ?
C24 C26 1.535(4) . ?
C24 C25 1.537(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C30 1.525(4) . ?
C28 C29 1.536(4) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.526(4) . ?
C31 C33 1.531(4) . ?
C31 C34 1.540(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C37 1.523(4) . ?
C35 C36 1.530(4) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.526(4) . ?
C38 C41 1.530(4) . ?
C38 C40 1.534(4) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C44 1.522(5) . ?
C42 C43 1.547(5) . ?
C42 H42 1.0000 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.529(4) . ?
C45 C48 1.532(4) . ?
C45 C47 1.539(4) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
O1 C51 1.382(6) . ?
O1 C54 1.431(7) . ?
C51 C52 1.507(7) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.535(7) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.476(7) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cd1 N1 100.72(7) . . ?
N2 Cd1 N3 143.78(7) . . ?
N1 Cd1 N3 110.62(7) . . ?
N2 Cd1 S1 119.65(6) . . ?
N1 Cd1 S1 62.88(6) . . ?
N3 Cd1 S1 91.33(6) . . ?
N2 Cd1 S3 96.57(5) . . ?
N1 Cd1 S3 157.37(6) . . ?
N3 Cd1 S3 59.39(5) . . ?
S1 Cd1 S3 95.84(2) . . ?
N2 Cd1 S2 59.54(6) . . ?
N1 Cd1 S2 109.04(6) . . ?
N3 Cd1 S2 92.44(5) . . ?
S1 Cd1 S2 171.89(2) . . ?
S3 Cd1 S2 92.26(2) . . ?
S4 Cd2 S3 111.74(2) . . ?
S4 Cd2 S5 101.55(2) . . ?
S3 Cd2 S5 113.71(2) . . ?
S4 Cd2 S2 113.72(2) . . ?
S3 Cd2 S2 105.97(2) . . ?
S5 Cd2 S2 110.36(2) . . ?
N6 Cd3 N5 96.22(7) . . ?
N6 Cd3 N4 111.94(8) . . ?
N5 Cd3 N4 148.41(7) . . ?
N6 Cd3 S6 62.95(6) . . ?
N5 Cd3 S6 116.15(5) . . ?
N4 Cd3 S6 90.19(5) . . ?
N6 Cd3 S5 111.83(6) . . ?
N5 Cd3 S5 60.36(5) . . ?
N4 Cd3 S5 94.71(5) . . ?
S6 Cd3 S5 174.00(2) . . ?
N6 Cd3 S4 158.12(6) . . ?
N5 Cd3 S4 98.67(5) . . ?
N4 Cd3 S4 59.36(5) . . ?
S6 Cd3 S4 95.96(2) . . ?
S5 Cd3 S4 89.52(2) . . ?
C1 S1 Cd1 82.04(10) . . ?
C2 S2 Cd2 96.27(8) . . ?
C2 S2 Cd1 77.01(9) . . ?
Cd2 S2 Cd1 80.359(19) . . ?
C3 S3 Cd2 99.10(9) . . ?
C3 S3 Cd1 78.76(8) . . ?
Cd2 S3 Cd1 81.255(19) . . ?
C4 S4 Cd2 97.96(8) . . ?
C4 S4 Cd3 77.38(9) . . ?
Cd2 S4 Cd3 83.829(19) . . ?
C5 S5 Cd2 102.44(9) . . ?
C5 S5 Cd3 79.26(9) . . ?
Cd2 S5 Cd3 84.87(2) . . ?
C6 S6 Cd3 80.15(10) . . ?
C1 N1 C10 124.8(2) . . ?
C1 N1 Cd1 98.44(16) . . ?
C10 N1 Cd1 136.75(18) . . ?
C2 N2 C17 124.7(2) . . ?
C2 N2 Cd1 107.09(17) . . ?
C17 N2 Cd1 127.94(17) . . ?
C3 N3 C24 125.9(2) . . ?
C3 N3 Cd1 103.67(17) . . ?
C24 N3 Cd1 127.99(15) . . ?
C4 N4 C31 125.2(2) . . ?
C4 N4 Cd3 104.34(16) . . ?
C31 N4 Cd3 127.91(17) . . ?
C5 N5 C38 125.3(2) . . ?
C5 N5 Cd3 104.92(16) . . ?
C38 N5 Cd3 129.79(16) . . ?
C6 N6 C45 125.6(2) . . ?
C6 N6 Cd3 100.09(17) . . ?
C45 N6 Cd3 134.35(17) . . ?
N1 C1 C7 127.8(2) . . ?
N1 C1 S1 116.5(2) . . ?
C7 C1 S1 115.7(2) . . ?
N2 C2 C14 128.7(2) . . ?
N2 C2 S2 115.2(2) . . ?
C14 C2 S2 116.0(2) . . ?
N3 C3 C21 129.0(3) . . ?
N3 C3 S3 116.24(19) . . ?
C21 C3 S3 114.6(2) . . ?
N4 C4 C28 128.7(2) . . ?
N4 C4 S4 116.68(19) . . ?
C28 C4 S4 114.59(19) . . ?
N5 C5 C35 128.9(2) . . ?
N5 C5 S5 115.46(19) . . ?
C35 C5 S5 115.47(18) . . ?
N6 C6 C42 127.3(3) . . ?
N6 C6 S6 116.8(2) . . ?
C42 C6 S6 116.0(2) . . ?
C1 C7 C8 111.7(2) . . ?
C1 C7 C9 110.5(2) . . ?
C8 C7 C9 111.1(3) . . ?
C1 C7 H7 107.8 . . ?
C8 C7 H7 107.8 . . ?
C9 C7 H7 107.8 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 C12 104.2(2) . . ?
N1 C10 C13 111.4(2) . . ?
C12 C10 C13 107.9(3) . . ?
N1 C10 C11 112.1(2) . . ?
C12 C10 C11 109.0(3) . . ?
C13 C10 C11 111.8(2) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C2 113.2(2) . . ?
C15 C14 C16 110.1(2) . . ?
C2 C14 C16 110.6(2) . . ?
C15 C14 H14 107.6 . . ?
C2 C14 H14 107.6 . . ?
C16 C14 H14 107.6 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C17 C19 105.0(2) . . ?
N2 C17 C18 109.8(2) . . ?
C19 C17 C18 109.2(3) . . ?
N2 C17 C20 112.2(2) . . ?
C19 C17 C20 107.8(2) . . ?
C18 C17 C20 112.6(2) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C3 C21 C22 111.5(2) . . ?
C3 C21 C23 110.4(2) . . ?
C22 C21 C23 111.0(2) . . ?
C3 C21 H21 107.9 . . ?
C22 C21 H21 107.9 . . ?
C23 C21 H21 107.9 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N3 C24 C27 110.1(2) . . ?
N3 C24 C26 104.2(2) . . ?
C27 C24 C26 109.6(3) . . ?
N3 C24 C25 113.1(2) . . ?
C27 C24 C25 111.7(2) . . ?
C26 C24 C25 107.8(2) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C4 C28 C30 111.4(2) . . ?
C4 C28 C29 109.8(2) . . ?
C30 C28 C29 111.4(3) . . ?
C4 C28 H28 108.0 . . ?
C30 C28 H28 108.0 . . ?
C29 C28 H28 108.0 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N4 C31 C32 104.7(2) . . ?
N4 C31 C33 110.4(2) . . ?
C32 C31 C33 108.5(3) . . ?
N4 C31 C34 112.6(2) . . ?
C32 C31 C34 108.0(2) . . ?
C33 C31 C34 112.2(2) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C37 C35 C5 113.6(2) . . ?
C37 C35 C36 110.9(2) . . ?
C5 C35 C36 109.2(2) . . ?
C37 C35 H35 107.6 . . ?
C5 C35 H35 107.6 . . ?
C36 C35 H35 107.6 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N5 C38 C39 109.0(2) . . ?
N5 C38 C41 105.2(2) . . ?
C39 C38 C41 108.7(3) . . ?
N5 C38 C40 113.6(2) . . ?
C39 C38 C40 112.6(3) . . ?
C41 C38 C40 107.3(3) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C6 C42 C44 111.6(3) . . ?
C6 C42 C43 110.3(3) . . ?
C44 C42 C43 111.0(3) . . ?
C6 C42 H42 107.9 . . ?
C44 C42 H42 107.9 . . ?
C43 C42 H42 107.9 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N6 C45 C46 105.2(2) . . ?
N6 C45 C48 111.4(2) . . ?
C46 C45 C48 107.7(3) . . ?
N6 C45 C47 112.2(2) . . ?
C46 C45 C47 107.4(3) . . ?
C48 C45 C47 112.4(3) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C51 O1 C54 106.4(5) . . ?
O1 C51 C52 110.1(5) . . ?
O1 C51 H51A 109.6 . . ?
C52 C51 H51A 109.6 . . ?
O1 C51 H51B 109.6 . . ?
C52 C51 H51B 109.6 . . ?
H51A C51 H51B 108.2 . . ?
C51 C52 C53 102.6(4) . . ?
C51 C52 H52A 111.2 . . ?
C53 C52 H52A 111.2 . . ?
C51 C52 H52B 111.2 . . ?
C53 C52 H52B 111.2 . . ?
H52A C52 H52B 109.2 . . ?
C54 C53 C52 101.7(5) . . ?
C54 C53 H53A 111.4 . . ?
C52 C53 H53A 111.4 . . ?
C54 C53 H53B 111.4 . . ?
C52 C53 H53B 111.4 . . ?
H53A C53 H53B 109.3 . . ?
O1 C54 C53 106.5(5) . . ?
O1 C54 H54A 110.4 . . ?
C53 C54 H54A 110.4 . . ?
O1 C54 H54B 110.4 . . ?
C53 C54 H54B 110.4 . . ?
H54A C54 H54B 108.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 N1 C1 C7 5.0(4) . . . . ?
Cd1 N1 C1 C7 -174.9(2) . . . . ?
C10 N1 C1 S1 -176.3(2) . . . . ?
Cd1 N1 C1 S1 3.8(2) . . . . ?
Cd1 S1 C1 N1 -3.6(2) . . . . ?
Cd1 S1 C1 C7 175.3(2) . . . . ?
C17 N2 C2 C14 -8.8(4) . . . . ?
Cd1 N2 C2 C14 165.2(2) . . . . ?
C17 N2 C2 S2 174.53(19) . . . . ?
Cd1 N2 C2 S2 -11.4(2) . . . . ?
Cd2 S2 C2 N2 -69.3(2) . . . . ?
Cd1 S2 C2 N2 9.30(18) . . . . ?
Cd2 S2 C2 C14 113.66(18) . . . . ?
Cd1 S2 C2 C14 -167.8(2) . . . . ?
C24 N3 C3 C21 -2.5(5) . . . . ?
Cd1 N3 C3 C21 161.0(2) . . . . ?
C24 N3 C3 S3 -178.1(2) . . . . ?
Cd1 N3 C3 S3 -14.6(2) . . . . ?
Cd2 S3 C3 N3 -66.5(2) . . . . ?
Cd1 S3 C3 N3 12.6(2) . . . . ?
Cd2 S3 C3 C21 117.22(19) . . . . ?
Cd1 S3 C3 C21 -163.7(2) . . . . ?
C31 N4 C4 C28 2.4(4) . . . . ?
Cd3 N4 C4 C28 -160.8(2) . . . . ?
C31 N4 C4 S4 179.00(19) . . . . ?
Cd3 N4 C4 S4 15.9(2) . . . . ?
Cd2 S4 C4 N4 68.4(2) . . . . ?
Cd3 S4 C4 N4 -13.39(18) . . . . ?
Cd2 S4 C4 C28 -114.47(17) . . . . ?
Cd3 S4 C4 C28 163.72(19) . . . . ?
C38 N5 C5 C35 4.0(4) . . . . ?
Cd3 N5 C5 C35 -175.1(2) . . . . ?
C38 N5 C5 S5 179.2(2) . . . . ?
Cd3 N5 C5 S5 0.1(2) . . . . ?
Cd2 S5 C5 N5 82.2(2) . . . . ?
Cd3 S5 C5 N5 -0.09(19) . . . . ?
Cd2 S5 C5 C35 -101.97(19) . . . . ?
Cd3 S5 C5 C35 175.8(2) . . . . ?
C45 N6 C6 C42 1.8(4) . . . . ?
Cd3 N6 C6 C42 -177.9(2) . . . . ?
C45 N6 C6 S6 -178.1(2) . . . . ?
Cd3 N6 C6 S6 2.3(2) . . . . ?
Cd3 S6 C6 N6 -2.08(19) . . . . ?
Cd3 S6 C6 C42 178.1(2) . . . . ?
N1 C1 C7 C8 -119.6(3) . . . . ?
S1 C1 C7 C8 61.6(3) . . . . ?
N1 C1 C7 C9 116.2(3) . . . . ?
S1 C1 C7 C9 -62.5(3) . . . . ?
C1 N1 C10 C12 175.2(3) . . . . ?
Cd1 N1 C10 C12 -4.9(4) . . . . ?
C1 N1 C10 C13 59.2(4) . . . . ?
Cd1 N1 C10 C13 -121.0(3) . . . . ?
C1 N1 C10 C11 -67.0(4) . . . . ?
Cd1 N1 C10 C11 112.8(3) . . . . ?
N2 C2 C14 C15 116.8(3) . . . . ?
S2 C2 C14 C15 -66.6(3) . . . . ?
N2 C2 C14 C16 -119.1(3) . . . . ?
S2 C2 C14 C16 57.5(3) . . . . ?
C2 N2 C17 C19 -167.4(3) . . . . ?
Cd1 N2 C17 C19 19.8(3) . . . . ?
C2 N2 C17 C18 75.3(3) . . . . ?
Cd1 N2 C17 C18 -97.5(3) . . . . ?
C2 N2 C17 C20 -50.6(3) . . . . ?
Cd1 N2 C17 C20 136.6(2) . . . . ?
N3 C3 C21 C22 116.9(3) . . . . ?
S3 C3 C21 C22 -67.5(3) . . . . ?
N3 C3 C21 C23 -119.3(3) . . . . ?
S3 C3 C21 C23 56.4(3) . . . . ?
C3 N3 C24 C27 70.3(3) . . . . ?
Cd1 N3 C24 C27 -89.1(3) . . . . ?
C3 N3 C24 C26 -172.2(3) . . . . ?
Cd1 N3 C24 C26 28.3(3) . . . . ?
C3 N3 C24 C25 -55.4(4) . . . . ?
Cd1 N3 C24 C25 145.1(2) . . . . ?
N4 C4 C28 C30 -117.5(3) . . . . ?
S4 C4 C28 C30 65.8(3) . . . . ?
N4 C4 C28 C29 118.6(3) . . . . ?
S4 C4 C28 C29 -58.1(3) . . . . ?
C4 N4 C31 C32 175.1(3) . . . . ?
Cd3 N4 C31 C32 -25.8(3) . . . . ?
C4 N4 C31 C33 -68.3(3) . . . . ?
Cd3 N4 C31 C33 90.8(3) . . . . ?
C4 N4 C31 C34 57.9(3) . . . . ?
Cd3 N4 C31 C34 -142.91(19) . . . . ?
N5 C5 C35 C37 -125.2(3) . . . . ?
S5 C5 C35 C37 59.6(3) . . . . ?
N5 C5 C35 C36 110.4(3) . . . . ?
S5 C5 C35 C36 -64.8(3) . . . . ?
C5 N5 C38 C39 69.9(3) . . . . ?
Cd3 N5 C38 C39 -111.2(2) . . . . ?
C5 N5 C38 C41 -173.6(3) . . . . ?
Cd3 N5 C38 C41 5.3(3) . . . . ?
C5 N5 C38 C40 -56.5(4) . . . . ?
Cd3 N5 C38 C40 122.4(2) . . . . ?
N6 C6 C42 C44 -121.1(3) . . . . ?
S6 C6 C42 C44 58.8(3) . . . . ?
N6 C6 C42 C43 115.1(3) . . . . ?
S6 C6 C42 C43 -65.1(3) . . . . ?
C6 N6 C45 C46 -179.4(3) . . . . ?
Cd3 N6 C45 C46 0.1(4) . . . . ?
C6 N6 C45 C48 64.1(4) . . . . ?
Cd3 N6 C45 C48 -116.4(3) . . . . ?
C6 N6 C45 C47 -62.9(4) . . . . ?
Cd3 N6 C45 C47 116.6(3) . . . . ?
C54 O1 C51 C52 15.8(7) . . . . ?
O1 C51 C52 C53 6.5(7) . . . . ?
C51 C52 C53 C54 -25.0(6) . . . . ?
C51 O1 C54 C53 -33.1(7) . . . . ?
C52 C53 C54 O1 35.9(6) . . . . ?

_refine_diff_density_max         0.789
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.101



_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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_e21alj19
_database_code_depnum_ccdc_archive 'CCDC 2351135'
loop_
_audit_author_name
_audit_author_address
'Gabriele Kociok Kohn'
;Material and Chemical Characterisation Facility, University of Bath
United Kingdom
;
_audit_update_record             
;
2024-04-25 deposited with the CCDC.	2024-06-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H72 N4 S4 Zn2'
_chemical_formula_sum            'C40 H72 N4 S4 Zn2'
_chemical_formula_weight         867.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           76
_space_group_name_H-M_alt        'P 41'
_space_group_name_Hall           'P 4w'

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

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

_cell_length_a                   14.5205(3)
_cell_length_b                   14.5205(3)
_cell_length_c                   21.8318(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4603.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    13920
_cell_measurement_theta_min      3.2510
_cell_measurement_theta_max      27.4900

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_F_000             1856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.350
_exptl_absorpt_coefficient_mu    1.254
_shelx_estimated_absorpt_T_min   0.520
_shelx_estimated_absorpt_T_max   0.668
_exptl_absorpt_correction_T_min  0.80424
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.844
_oxdiff_exptl_absorpt_empirical_full_max 1.241
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.0734
_diffrn_reflns_number            40992
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.957
_diffrn_reflns_theta_max         27.473
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             10126
_reflns_number_gt                8552
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.881
_reflns_Friedel_fraction_max     0.925
_reflns_Friedel_fraction_full    0.955

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2018/3 (Sheldrick, 2018)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0494P)²+3.6888P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.492(17)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         10126
_refine_ls_number_parameters     460
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0492
_refine_ls_wR_factor_ref         0.1192
_refine_ls_wR_factor_gt          0.1065
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.63846(4) 0.98213(5) 0.54689(3) 0.02631(17) Uani 1 1 d . . . . .
Zn2 Zn 0.46388(5) 0.84915(5) 0.46059(3) 0.02714(17) Uani 1 1 d . . . . .
S1 S 0.76405(11) 1.09515(10) 0.56352(8) 0.0329(4) Uani 1 1 d . . . . .
S2 S 0.50095(11) 0.84752(10) 0.56607(7) 0.0277(3) Uani 1 1 d . . . . .
S3 S 0.33673(11) 0.73962(11) 0.44060(9) 0.0366(4) Uani 1 1 d . . . . .
S4 S 0.59850(10) 0.98647(10) 0.44279(7) 0.0264(3) Uani 1 1 d . . . . .
N1 N 0.7512(3) 0.9211(3) 0.5859(2) 0.0253(11) Uani 1 1 d . . . . .
N2 N 0.5188(3) 1.0221(3) 0.5897(2) 0.0254(11) Uani 1 1 d . . . . .
N3 N 0.3567(3) 0.9118(3) 0.4146(2) 0.0256(11) Uani 1 1 d . . . . .
N4 N 0.5855(3) 0.8106(3) 0.4203(2) 0.0223(10) Uani 1 1 d . . . . .
C1 C 0.8049(4) 0.9924(4) 0.5930(3) 0.0257(13) Uani 1 1 d . . . . .
C2 C 0.8991(4) 0.9914(5) 0.6222(3) 0.0390(16) Uani 1 1 d . . . . .
H2 H 0.908940 0.929752 0.641543 0.047 Uiso 1 1 calc R U . . .
C3 C 0.9064(6) 1.0641(6) 0.6713(4) 0.066(3) Uani 1 1 d . . . . .
H3A H 0.900450 1.125230 0.652645 0.099 Uiso 1 1 calc R U . . .
H3B H 0.966337 1.059140 0.691641 0.099 Uiso 1 1 calc R U . . .
H3C H 0.857173 1.055195 0.701379 0.099 Uiso 1 1 calc R U . . .
C4 C 0.9724(5) 1.0051(7) 0.5729(4) 0.060(2) Uani 1 1 d . . . . .
H4A H 0.966464 0.956847 0.541760 0.090 Uiso 1 1 calc R U . . .
H4B H 1.033717 1.001832 0.591532 0.090 Uiso 1 1 calc R U . . .
H4C H 0.964144 1.065573 0.553654 0.090 Uiso 1 1 calc R U . . .
C5 C 0.4607(4) 0.9550(4) 0.5927(3) 0.0265(13) Uani 1 1 d . . . . .
C6 C 0.3661(5) 0.9584(5) 0.6207(3) 0.0400(16) Uani 1 1 d . . . . .
H6 H 0.348071 1.024490 0.625436 0.048 Uiso 1 1 calc R U . . .
C7 C 0.3680(7) 0.9148(8) 0.6836(4) 0.073(3) Uani 1 1 d . . . . .
H7A H 0.384589 0.849612 0.679906 0.110 Uiso 1 1 calc R U . . .
H7B H 0.307091 0.920162 0.702592 0.110 Uiso 1 1 calc R U . . .
H7C H 0.413680 0.946395 0.709151 0.110 Uiso 1 1 calc R U . . .
C8 C 0.2935(5) 0.9108(5) 0.5801(4) 0.0428(17) Uani 1 1 d . . . . .
H8A H 0.293455 0.939166 0.539340 0.064 Uiso 1 1 calc R U . . .
H8B H 0.232458 0.917733 0.598705 0.064 Uiso 1 1 calc R U . . .
H8C H 0.308311 0.845191 0.576340 0.064 Uiso 1 1 calc R U . . .
C11 C 0.7742(4) 0.8277(4) 0.6087(3) 0.0264(13) Uani 1 1 d . . . . .
H11 H 0.842468 0.823392 0.614037 0.032 Uiso 1 1 calc R U . . .
C12 C 0.7287(5) 0.8137(4) 0.6705(3) 0.0335(15) Uani 1 1 d . . . . .
H12A H 0.661980 0.826563 0.666981 0.040 Uiso 1 1 calc R U . . .
H12B H 0.755097 0.857644 0.700429 0.040 Uiso 1 1 calc R U . . .
C13 C 0.7425(6) 0.7153(5) 0.6939(3) 0.0425(17) Uani 1 1 d . . . . .
H13A H 0.808829 0.704488 0.701747 0.051 Uiso 1 1 calc R U . . .
H13B H 0.709095 0.707334 0.733103 0.051 Uiso 1 1 calc R U . . .
C14 C 0.7078(5) 0.6459(4) 0.6479(3) 0.0377(16) Uani 1 1 d . . . . .
H14A H 0.640677 0.653945 0.642023 0.045 Uiso 1 1 calc R U . . .
H14B H 0.718729 0.582786 0.663416 0.045 Uiso 1 1 calc R U . . .
C15 C 0.7569(5) 0.6584(4) 0.5870(3) 0.0328(14) Uani 1 1 d . . . . .
H15A H 0.732566 0.613421 0.557000 0.039 Uiso 1 1 calc R U . . .
H15B H 0.823486 0.646091 0.592422 0.039 Uiso 1 1 calc R U . . .
C16 C 0.7438(5) 0.7556(4) 0.5622(3) 0.0340(15) Uani 1 1 d . . . . .
H16A H 0.678073 0.765244 0.552041 0.041 Uiso 1 1 calc R U . . .
H16B H 0.780066 0.762945 0.524138 0.041 Uiso 1 1 calc R U . . .
C21 C 0.5000(4) 1.1162(4) 0.6126(3) 0.0285(13) Uani 1 1 d . . . . .
H21 H 0.433274 1.120771 0.623583 0.034 Uiso 1 1 calc R U . . .
C22 C 0.5570(6) 1.1338(5) 0.6697(3) 0.0430(18) Uani 1 1 d . . . . .
H22A H 0.622643 1.121293 0.660830 0.052 Uiso 1 1 calc R U . . .
H22B H 0.537062 1.091365 0.702670 0.052 Uiso 1 1 calc R U . . .
C23 C 0.5461(6) 1.2334(5) 0.6914(4) 0.053(2) Uani 1 1 d . . . . .
H23A H 0.481519 1.244245 0.703962 0.064 Uiso 1 1 calc R U . . .
H23B H 0.586071 1.244032 0.727489 0.064 Uiso 1 1 calc R U . . .
C24 C 0.5721(5) 1.3004(5) 0.6406(4) 0.0474(19) Uani 1 1 d . . . . .
H24A H 0.564803 1.364412 0.655334 0.057 Uiso 1 1 calc R U . . .
H24B H 0.637456 1.291208 0.629096 0.057 Uiso 1 1 calc R U . . .
C25 C 0.5112(5) 1.2849(4) 0.5850(3) 0.0365(16) Uani 1 1 d . . . . .
H25A H 0.529145 1.328072 0.552015 0.044 Uiso 1 1 calc R U . . .
H25B H 0.446255 1.297354 0.596003 0.044 Uiso 1 1 calc R U . . .
C26 C 0.5206(4) 1.1855(4) 0.5622(3) 0.0303(14) Uani 1 1 d . . . . .
H26A H 0.477603 1.175491 0.527604 0.036 Uiso 1 1 calc R U . . .
H26B H 0.584019 1.175516 0.546858 0.036 Uiso 1 1 calc R U . . .
C31 C 0.3398(4) 1.0040(4) 0.3883(3) 0.0290(14) Uani 1 1 d . . . . .
H31 H 0.273810 1.007982 0.375400 0.035 Uiso 1 1 calc R U . . .
C32 C 0.4001(6) 1.0179(5) 0.3328(3) 0.0442(18) Uani 1 1 d . . . . .
H32A H 0.382621 0.973279 0.300576 0.053 Uiso 1 1 calc R U . . .
H32B H 0.465206 1.006463 0.343995 0.053 Uiso 1 1 calc R U . . .
C33 C 0.3899(6) 1.1175(6) 0.3078(4) 0.062(2) Uani 1 1 d . . . . .
H33A H 0.432129 1.126245 0.272644 0.075 Uiso 1 1 calc R U . . .
H33B H 0.326116 1.126914 0.292978 0.075 Uiso 1 1 calc R U . . .
C34 C 0.4113(6) 1.1870(5) 0.3562(4) 0.051(2) Uani 1 1 d . . . . .
H34A H 0.402806 1.249773 0.339437 0.061 Uiso 1 1 calc R U . . .
H34B H 0.476409 1.180524 0.368970 0.061 Uiso 1 1 calc R U . . .
C35 C 0.3494(5) 1.1739(4) 0.4108(4) 0.0425(18) Uani 1 1 d . . . . .
H35A H 0.284770 1.185224 0.398566 0.051 Uiso 1 1 calc R U . . .
H35B H 0.365867 1.219303 0.442819 0.051 Uiso 1 1 calc R U . . .
C36 C 0.3578(4) 1.0768(4) 0.4371(3) 0.0313(14) Uani 1 1 d . . . . .
H36A H 0.420455 1.068112 0.454050 0.038 Uiso 1 1 calc R U . . .
H36B H 0.313120 1.069163 0.470949 0.038 Uiso 1 1 calc R U . . .
C41 C 0.6085(4) 0.7171(4) 0.3974(3) 0.0256(13) Uani 1 1 d . . . . .
H41 H 0.676699 0.712524 0.391708 0.031 Uiso 1 1 calc R U . . .
C42 C 0.5780(5) 0.6453(4) 0.4439(3) 0.0306(14) Uani 1 1 d . . . . .
H42A H 0.511809 0.653870 0.453188 0.037 Uiso 1 1 calc R U . . .
H42B H 0.613028 0.653714 0.482434 0.037 Uiso 1 1 calc R U . . .
C43 C 0.5939(5) 0.5478(4) 0.4194(3) 0.0361(16) Uani 1 1 d . . . . .
H43A H 0.660688 0.537340 0.413499 0.043 Uiso 1 1 calc R U . . .
H43B H 0.571104 0.502246 0.449500 0.043 Uiso 1 1 calc R U . . .
C44 C 0.5437(5) 0.5346(4) 0.3584(3) 0.0383(16) Uani 1 1 d . . . . .
H44A H 0.555736 0.471727 0.342763 0.046 Uiso 1 1 calc R U . . .
H44B H 0.476561 0.540966 0.364942 0.046 Uiso 1 1 calc R U . . .
C45 C 0.5752(6) 0.6043(4) 0.3118(3) 0.0429(18) Uani 1 1 d . . . . .
H45A H 0.540001 0.595948 0.273378 0.052 Uiso 1 1 calc R U . . .
H45B H 0.641224 0.594399 0.302586 0.052 Uiso 1 1 calc R U . . .
C46 C 0.5612(5) 0.7024(4) 0.3355(3) 0.0350(15) Uani 1 1 d . . . . .
H46A H 0.494494 0.714691 0.339832 0.042 Uiso 1 1 calc R U . . .
H46B H 0.586460 0.746635 0.305379 0.042 Uiso 1 1 calc R U . . .
C201 C 0.6398(4) 0.8795(4) 0.4150(3) 0.0263(13) Uani 1 1 d . . . . .
C202 C 0.7331(5) 0.8815(5) 0.3832(3) 0.0403(17) Uani 1 1 d . . . . .
H202 H 0.750779 0.816626 0.373239 0.048 Uiso 1 1 calc R U . . .
C203 C 0.8085(5) 0.9228(5) 0.4231(4) 0.0447(18) Uani 1 1 d . . . . .
H20A H 0.794011 0.987427 0.431759 0.067 Uiso 1 1 calc R U . . .
H20B H 0.867583 0.919195 0.401438 0.067 Uiso 1 1 calc R U . . .
H20C H 0.812623 0.888501 0.461607 0.067 Uiso 1 1 calc R U . . .
C204 C 0.7236(7) 0.9351(8) 0.3226(4) 0.082(3) Uani 1 1 d . . . . .
H20J H 0.708417 0.999480 0.331353 0.123 Uiso 1 1 calc R U . . .
H20K H 0.674399 0.907581 0.297806 0.123 Uiso 1 1 calc R U . . .
H20L H 0.781790 0.932146 0.299950 0.123 Uiso 1 1 calc R U . . .
C205 C 0.3014(4) 0.8427(4) 0.4082(3) 0.0262(13) Uani 1 1 d . . . . .
C206 C 0.2083(4) 0.8449(4) 0.3747(3) 0.0357(15) Uani 1 1 d . . . . .
H206 H 0.197188 0.909012 0.359795 0.043 Uiso 1 1 calc R U . . .
C207 C 0.2101(7) 0.7801(6) 0.3192(4) 0.066(2) Uani 1 1 d . . . . .
H20D H 0.257748 0.800412 0.290488 0.098 Uiso 1 1 calc R U . . .
H20E H 0.149941 0.781289 0.298862 0.098 Uiso 1 1 calc R U . . .
H20F H 0.223610 0.717283 0.332924 0.098 Uiso 1 1 calc R U . . .
C208 C 0.1313(5) 0.8191(6) 0.4186(4) 0.053(2) Uani 1 1 d . . . . .
H20G H 0.138363 0.754646 0.431035 0.079 Uiso 1 1 calc R U . . .
H20H H 0.071761 0.827219 0.398154 0.079 Uiso 1 1 calc R U . . .
H20I H 0.134123 0.858806 0.454825 0.079 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N1 2.046(5) . ?
Zn1 N2 2.056(5) . ?
Zn1 S4 2.3465(17) . ?
Zn1 S1 2.4801(17) . ?
Zn1 S2 2.8254(16) . ?
Zn2 N4 2.050(5) . ?
Zn2 N3 2.064(5) . ?
Zn2 S2 2.3650(18) . ?
Zn2 S3 2.4756(17) . ?
Zn2 S4 2.8192(17) . ?
S1 C1 1.730(6) . ?
S2 C5 1.765(6) . ?
S3 C205 1.734(6) . ?
S4 C201 1.772(6) . ?
N1 C1 1.306(8) . ?
N1 C11 1.483(7) . ?
N2 C5 1.290(8) . ?
N2 C21 1.482(8) . ?
N3 C205 1.292(7) . ?
N3 C31 1.476(8) . ?
N4 C201 1.280(7) . ?
N4 C41 1.486(7) . ?
C1 C2 1.509(8) . ?
C2 C3 1.508(11) . ?
C2 C4 1.527(11) . ?
C2 H2 1.0000 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.505(9) . ?
C6 C7 1.514(12) . ?
C6 C8 1.541(10) . ?
C6 H6 1.0000 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C11 C12 1.516(9) . ?
C11 C16 1.524(9) . ?
C11 H11 1.0000 . ?
C12 C13 1.530(9) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.511(10) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.519(9) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.523(8) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C21 C22 1.518(10) . ?
C21 C26 1.522(9) . ?
C21 H21 1.0000 . ?
C22 C23 1.529(10) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.524(12) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.517(10) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.534(9) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C31 C32 1.509(10) . ?
C31 C36 1.523(9) . ?
C31 H31 1.0000 . ?
C32 C33 1.554(11) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.494(12) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.506(11) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.527(9) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C41 C42 1.521(8) . ?
C41 C46 1.530(9) . ?
C41 H41 1.0000 . ?
C42 C43 1.532(8) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.529(9) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.507(10) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.529(9) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C201 C202 1.521(9) . ?
C202 C203 1.523(10) . ?
C202 C204 1.542(12) . ?
C202 H202 1.0000 . ?
C203 H20A 0.9800 . ?
C203 H20B 0.9800 . ?
C203 H20C 0.9800 . ?
C204 H20J 0.9800 . ?
C204 H20K 0.9800 . ?
C204 H20L 0.9800 . ?
C205 C206 1.537(8) . ?
C206 C208 1.519(10) . ?
C206 C207 1.534(10) . ?
C206 H206 1.0000 . ?
C207 H20D 0.9800 . ?
C207 H20E 0.9800 . ?
C207 H20F 0.9800 . ?
C208 H20G 0.9800 . ?
C208 H20H 0.9800 . ?
C208 H20I 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
N1 Zn1 N2 127.5(2) . . ?
N1 Zn1 S4 127.74(15) . . ?
N2 Zn1 S4 102.90(15) . . ?
N1 Zn1 S1 68.76(14) . . ?
N2 Zn1 S1 111.60(15) . . ?
S4 Zn1 S1 107.81(6) . . ?
N1 Zn1 S2 101.77(14) . . ?
N2 Zn1 S2 62.01(14) . . ?
S4 Zn1 S2 89.27(5) . . ?
S1 Zn1 S2 162.90(6) . . ?
N4 Zn2 N3 124.1(2) . . ?
N4 Zn2 S2 102.67(14) . . ?
N3 Zn2 S2 130.52(15) . . ?
N4 Zn2 S3 113.04(14) . . ?
N3 Zn2 S3 68.59(14) . . ?
S2 Zn2 S3 109.57(6) . . ?
N4 Zn2 S4 62.40(13) . . ?
N3 Zn2 S4 98.28(14) . . ?
S2 Zn2 S4 89.05(5) . . ?
S3 Zn2 S4 161.30(7) . . ?
C1 S1 Zn1 74.7(2) . . ?
C5 S2 Zn2 103.7(2) . . ?
C5 S2 Zn1 70.8(2) . . ?
Zn2 S2 Zn1 90.56(5) . . ?
C205 S3 Zn2 74.8(2) . . ?
C201 S4 Zn1 103.0(2) . . ?
C201 S4 Zn2 70.3(2) . . ?
Zn1 S4 Zn2 91.09(5) . . ?
C1 N1 C11 123.3(5) . . ?
C1 N1 Zn1 100.6(4) . . ?
C11 N1 Zn1 135.8(4) . . ?
C5 N2 C21 123.9(5) . . ?
C5 N2 Zn1 111.3(4) . . ?
C21 N2 Zn1 124.8(4) . . ?
C205 N3 C31 123.9(5) . . ?
C205 N3 Zn2 100.3(4) . . ?
C31 N3 Zn2 135.6(4) . . ?
C201 N4 C41 123.1(5) . . ?
C201 N4 Zn2 110.9(4) . . ?
C41 N4 Zn2 126.0(4) . . ?
N1 C1 C2 125.8(5) . . ?
N1 C1 S1 115.7(4) . . ?
C2 C1 S1 118.4(4) . . ?
C3 C2 C1 110.9(6) . . ?
C3 C2 C4 111.1(7) . . ?
C1 C2 C4 109.5(6) . . ?
C3 C2 H2 108.4 . . ?
C1 C2 H2 108.4 . . ?
C4 C2 H2 108.4 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 C6 126.4(5) . . ?
N2 C5 S2 115.7(5) . . ?
C6 C5 S2 117.7(5) . . ?
C5 C6 C7 109.8(7) . . ?
C5 C6 C8 112.1(6) . . ?
C7 C6 C8 110.3(6) . . ?
C5 C6 H6 108.2 . . ?
C7 C6 H6 108.2 . . ?
C8 C6 H6 108.2 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C11 C12 109.0(5) . . ?
N1 C11 C16 109.8(5) . . ?
C12 C11 C16 112.0(5) . . ?
N1 C11 H11 108.7 . . ?
C12 C11 H11 108.7 . . ?
C16 C11 H11 108.7 . . ?
C11 C12 C13 111.5(6) . . ?
C11 C12 H12A 109.3 . . ?
C13 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
C13 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
C14 C13 C12 110.9(6) . . ?
C14 C13 H13A 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 108.0 . . ?
C13 C14 C15 110.2(5) . . ?
C13 C14 H14A 109.6 . . ?
C15 C14 H14A 109.6 . . ?
C13 C14 H14B 109.6 . . ?
C15 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
C14 C15 C16 111.3(5) . . ?
C14 C15 H15A 109.4 . . ?
C16 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
C16 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C15 C16 C11 111.4(5) . . ?
C15 C16 H16A 109.4 . . ?
C11 C16 H16A 109.4 . . ?
C15 C16 H16B 109.4 . . ?
C11 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
N2 C21 C22 109.4(5) . . ?
N2 C21 C26 109.2(5) . . ?
C22 C21 C26 112.1(5) . . ?
N2 C21 H21 108.7 . . ?
C22 C21 H21 108.7 . . ?
C26 C21 H21 108.7 . . ?
C21 C22 C23 110.9(6) . . ?
C21 C22 H22A 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 108.0 . . ?
C24 C23 C22 110.6(6) . . ?
C24 C23 H23A 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
C25 C24 C23 110.1(6) . . ?
C25 C24 H24A 109.6 . . ?
C23 C24 H24A 109.6 . . ?
C25 C24 H24B 109.6 . . ?
C23 C24 H24B 109.6 . . ?
H24A C24 H24B 108.2 . . ?
C24 C25 C26 110.3(5) . . ?
C24 C25 H25A 109.6 . . ?
C26 C25 H25A 109.6 . . ?
C24 C25 H25B 109.6 . . ?
C26 C25 H25B 109.6 . . ?
H25A C25 H25B 108.1 . . ?
C21 C26 C25 111.6(5) . . ?
C21 C26 H26A 109.3 . . ?
C25 C26 H26A 109.3 . . ?
C21 C26 H26B 109.3 . . ?
C25 C26 H26B 109.3 . . ?
H26A C26 H26B 108.0 . . ?
N3 C31 C32 109.7(5) . . ?
N3 C31 C36 109.2(5) . . ?
C32 C31 C36 111.6(6) . . ?
N3 C31 H31 108.8 . . ?
C32 C31 H31 108.8 . . ?
C36 C31 H31 108.8 . . ?
C31 C32 C33 110.6(6) . . ?
C31 C32 H32A 109.5 . . ?
C33 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C33 C32 H32B 109.5 . . ?
H32A C32 H32B 108.1 . . ?
C34 C33 C32 111.1(7) . . ?
C34 C33 H33A 109.4 . . ?
C32 C33 H33A 109.4 . . ?
C34 C33 H33B 109.4 . . ?
C32 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
C33 C34 C35 110.5(7) . . ?
C33 C34 H34A 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?
C34 C35 C36 111.5(6) . . ?
C34 C35 H35A 109.3 . . ?
C36 C35 H35A 109.3 . . ?
C34 C35 H35B 109.3 . . ?
C36 C35 H35B 109.3 . . ?
H35A C35 H35B 108.0 . . ?
C31 C36 C35 111.4(6) . . ?
C31 C36 H36A 109.3 . . ?
C35 C36 H36A 109.3 . . ?
C31 C36 H36B 109.3 . . ?
C35 C36 H36B 109.3 . . ?
H36A C36 H36B 108.0 . . ?
N4 C41 C42 109.6(5) . . ?
N4 C41 C46 108.9(5) . . ?
C42 C41 C46 111.3(5) . . ?
N4 C41 H41 109.0 . . ?
C42 C41 H41 109.0 . . ?
C46 C41 H41 109.0 . . ?
C41 C42 C43 110.8(5) . . ?
C41 C42 H42A 109.5 . . ?
C43 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C43 C42 H42B 109.5 . . ?
H42A C42 H42B 108.1 . . ?
C44 C43 C42 110.4(5) . . ?
C44 C43 H43A 109.6 . . ?
C42 C43 H43A 109.6 . . ?
C44 C43 H43B 109.6 . . ?
C42 C43 H43B 109.6 . . ?
H43A C43 H43B 108.1 . . ?
C45 C44 C43 111.0(6) . . ?
C45 C44 H44A 109.4 . . ?
C43 C44 H44A 109.4 . . ?
C45 C44 H44B 109.4 . . ?
C43 C44 H44B 109.4 . . ?
H44A C44 H44B 108.0 . . ?
C44 C45 C46 110.9(6) . . ?
C44 C45 H45A 109.5 . . ?
C46 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C46 C45 H45B 109.5 . . ?
H45A C45 H45B 108.0 . . ?
C45 C46 C41 111.7(6) . . ?
C45 C46 H46A 109.3 . . ?
C41 C46 H46A 109.3 . . ?
C45 C46 H46B 109.3 . . ?
C41 C46 H46B 109.3 . . ?
H46A C46 H46B 107.9 . . ?
N4 C201 C202 127.2(5) . . ?
N4 C201 S4 116.4(4) . . ?
C202 C201 S4 116.2(4) . . ?
C201 C202 C203 112.8(6) . . ?
C201 C202 C204 108.7(7) . . ?
C203 C202 C204 110.9(6) . . ?
C201 C202 H202 108.1 . . ?
C203 C202 H202 108.1 . . ?
C204 C202 H202 108.1 . . ?
C202 C203 H20A 109.5 . . ?
C202 C203 H20B 109.5 . . ?
H20A C203 H20B 109.5 . . ?
C202 C203 H20C 109.5 . . ?
H20A C203 H20C 109.5 . . ?
H20B C203 H20C 109.5 . . ?
C202 C204 H20J 109.5 . . ?
C202 C204 H20K 109.5 . . ?
H20J C204 H20K 109.5 . . ?
C202 C204 H20L 109.5 . . ?
H20J C204 H20L 109.5 . . ?
H20K C204 H20L 109.5 . . ?
N3 C205 C206 125.6(5) . . ?
N3 C205 S3 116.3(4) . . ?
C206 C205 S3 118.1(4) . . ?
C208 C206 C207 111.0(6) . . ?
C208 C206 C205 110.1(6) . . ?
C207 C206 C205 110.4(6) . . ?
C208 C206 H206 108.4 . . ?
C207 C206 H206 108.4 . . ?
C205 C206 H206 108.4 . . ?
C206 C207 H20D 109.5 . . ?
C206 C207 H20E 109.5 . . ?
H20D C207 H20E 109.5 . . ?
C206 C207 H20F 109.5 . . ?
H20D C207 H20F 109.5 . . ?
H20E C207 H20F 109.5 . . ?
C206 C208 H20G 109.5 . . ?
C206 C208 H20H 109.5 . . ?
H20G C208 H20H 109.5 . . ?
C206 C208 H20I 109.5 . . ?
H20G C208 H20I 109.5 . . ?
H20H C208 H20I 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
C11 N1 C1 C2 3.2(10) . . . . ?
Zn1 N1 C1 C2 177.9(6) . . . . ?
C11 N1 C1 S1 -179.3(4) . . . . ?
Zn1 N1 C1 S1 -4.5(5) . . . . ?
Zn1 S1 C1 N1 3.8(4) . . . . ?
Zn1 S1 C1 C2 -178.5(6) . . . . ?
N1 C1 C2 C3 -128.7(7) . . . . ?
S1 C1 C2 C3 53.8(8) . . . . ?
N1 C1 C2 C4 108.3(8) . . . . ?
S1 C1 C2 C4 -69.1(7) . . . . ?
C21 N2 C5 C6 -1.6(10) . . . . ?
Zn1 N2 C5 C6 -180.0(5) . . . . ?
C21 N2 C5 S2 -176.7(5) . . . . ?
Zn1 N2 C5 S2 5.0(6) . . . . ?
Zn2 S2 C5 N2 -89.3(5) . . . . ?
Zn1 S2 C5 N2 -3.6(4) . . . . ?
Zn2 S2 C5 C6 95.2(5) . . . . ?
Zn1 S2 C5 C6 -179.1(6) . . . . ?
N2 C5 C6 C7 -101.3(8) . . . . ?
S2 C5 C6 C7 73.6(7) . . . . ?
N2 C5 C6 C8 135.7(7) . . . . ?
S2 C5 C6 C8 -49.4(8) . . . . ?
C1 N1 C11 C12 96.0(7) . . . . ?
Zn1 N1 C11 C12 -76.6(7) . . . . ?
C1 N1 C11 C16 -141.1(6) . . . . ?
Zn1 N1 C11 C16 46.3(8) . . . . ?
N1 C11 C12 C13 174.7(5) . . . . ?
C16 C11 C12 C13 53.1(7) . . . . ?
C11 C12 C13 C14 -55.9(8) . . . . ?
C12 C13 C14 C15 57.9(8) . . . . ?
C13 C14 C15 C16 -57.8(7) . . . . ?
C14 C15 C16 C11 55.1(7) . . . . ?
N1 C11 C16 C15 -173.9(5) . . . . ?
C12 C11 C16 C15 -52.8(7) . . . . ?
C5 N2 C21 C22 109.1(7) . . . . ?
Zn1 N2 C21 C22 -72.8(6) . . . . ?
C5 N2 C21 C26 -127.9(6) . . . . ?
Zn1 N2 C21 C26 50.3(7) . . . . ?
N2 C21 C22 C23 174.8(6) . . . . ?
C26 C21 C22 C23 53.5(8) . . . . ?
C21 C22 C23 C24 -56.5(9) . . . . ?
C22 C23 C24 C25 59.3(9) . . . . ?
C23 C24 C25 C26 -58.4(8) . . . . ?
N2 C21 C26 C25 -174.6(5) . . . . ?
C22 C21 C26 C25 -53.2(7) . . . . ?
C24 C25 C26 C21 55.4(8) . . . . ?
C205 N3 C31 C32 -104.1(7) . . . . ?
Zn2 N3 C31 C32 69.7(8) . . . . ?
C205 N3 C31 C36 133.4(6) . . . . ?
Zn2 N3 C31 C36 -52.9(8) . . . . ?
N3 C31 C32 C33 -175.0(6) . . . . ?
C36 C31 C32 C33 -53.9(8) . . . . ?
C31 C32 C33 C34 56.4(9) . . . . ?
C32 C33 C34 C35 -57.8(9) . . . . ?
C33 C34 C35 C36 57.4(9) . . . . ?
N3 C31 C36 C35 175.1(5) . . . . ?
C32 C31 C36 C35 53.6(7) . . . . ?
C34 C35 C36 C31 -55.0(8) . . . . ?
C201 N4 C41 C42 138.6(6) . . . . ?
Zn2 N4 C41 C42 -44.0(6) . . . . ?
C201 N4 C41 C46 -99.4(7) . . . . ?
Zn2 N4 C41 C46 78.0(6) . . . . ?
N4 C41 C42 C43 175.5(5) . . . . ?
C46 C41 C42 C43 55.0(7) . . . . ?
C41 C42 C43 C44 -56.7(7) . . . . ?
C42 C43 C44 C45 57.9(7) . . . . ?
C43 C44 C45 C46 -56.9(8) . . . . ?
C44 C45 C46 C41 55.0(8) . . . . ?
N4 C41 C46 C45 -175.1(6) . . . . ?
C42 C41 C46 C45 -54.1(8) . . . . ?
C41 N4 C201 C202 2.9(10) . . . . ?
Zn2 N4 C201 C202 -174.9(6) . . . . ?
C41 N4 C201 S4 177.9(4) . . . . ?
Zn2 N4 C201 S4 0.2(6) . . . . ?
Zn1 S4 C201 N4 86.3(5) . . . . ?
Zn2 S4 C201 N4 -0.1(4) . . . . ?
Zn1 S4 C201 C202 -98.1(5) . . . . ?
Zn2 S4 C201 C202 175.5(5) . . . . ?
N4 C201 C202 C203 -129.5(7) . . . . ?
S4 C201 C202 C203 55.5(7) . . . . ?
N4 C201 C202 C204 107.2(8) . . . . ?
S4 C201 C202 C204 -67.9(7) . . . . ?
C31 N3 C205 C206 -2.3(10) . . . . ?
Zn2 N3 C205 C206 -177.9(6) . . . . ?
C31 N3 C205 S3 177.8(5) . . . . ?
Zn2 N3 C205 S3 2.3(5) . . . . ?
Zn2 S3 C205 N3 -1.9(4) . . . . ?
Zn2 S3 C205 C206 178.2(5) . . . . ?
N3 C205 C206 C208 -119.9(7) . . . . ?
S3 C205 C206 C208 60.0(7) . . . . ?
N3 C205 C206 C207 117.2(7) . . . . ?
S3 C205 C206 C207 -62.9(8) . . . . ?

_refine_diff_density_max         0.912
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.077



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_properties_physical    Air-sensitive
