# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_Zn(1)_2
_database_code_depnum_ccdc_archive 'CCDC 2121321'
loop_
_audit_author_name
_audit_author_address
'Matthew Jones'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2021-11-10 deposited with the CCDC.	2021-12-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H56 N2 O2 S2 Zn'
_chemical_formula_weight         678.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   15.4847(12)
_cell_length_b                   18.6395(6)
_cell_length_c                   13.4320(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.841(3)
_cell_angle_gamma                90
_cell_volume                     3856.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1680
_cell_measurement_theta_min      4.0610
_cell_measurement_theta_max      44.7140

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_F_000             1456
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    2.122
_exptl_absorpt_correction_T_min  0.70048
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.745
_oxdiff_exptl_absorpt_empirical_full_max 1.325
_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                   '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_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150
_diffrn_reflns_number            25585
_diffrn_reflns_av_unetI/netI     0.0576
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.869
_diffrn_reflns_theta_max         70.066
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7324
_reflns_number_gt                6055
_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 1.171.41.112a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_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)+(0.0952P)²+4.2599P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7324
_refine_ls_number_parameters     402
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0603
_refine_ls_wR_factor_ref         0.1751
_refine_ls_wR_factor_gt          0.1663
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_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 0.70393(3) 0.72843(2) 0.51559(3) 0.01939(14) Uani 1 1 d . . . . .
S1 S 0.82781(10) 0.55293(7) 0.67843(8) 0.0560(4) Uani 1 1 d . . . . .
O1 O 0.58895(14) 0.71407(12) 0.45584(16) 0.0219(5) Uani 1 1 d . . . . .
N1 N 0.68949(18) 0.68322(14) 0.64700(19) 0.0201(5) Uani 1 1 d . . . . .
C1 C 0.5292(2) 0.67425(15) 0.4921(2) 0.0189(6) Uani 1 1 d . . . . .
S2 S 0.59814(6) 0.94450(5) 0.42076(6) 0.0329(2) Uani 1 1 d . . . . .
O2 O 0.80275(14) 0.70292(11) 0.44743(17) 0.0215(4) Uani 1 1 d . . . . .
N2 N 0.73808(17) 0.83105(14) 0.53992(19) 0.0192(5) Uani 1 1 d . . . . .
C2 C 0.5407(2) 0.64424(16) 0.5910(2) 0.0182(6) Uani 1 1 d . . . . .
C3 C 0.4746(2) 0.60253(16) 0.6268(2) 0.0199(6) Uani 1 1 d . . . . .
H3 H 0.483835 0.583280 0.692460 0.024 Uiso 1 1 calc R U . . .
C4 C 0.3975(2) 0.58855(16) 0.5709(2) 0.0209(6) Uani 1 1 d . . . . .
C5 C 0.3878(2) 0.61769(17) 0.4733(2) 0.0225(6) Uani 1 1 d . . . . .
H5 H 0.335718 0.607450 0.432131 0.027 Uiso 1 1 calc R U . . .
C6 C 0.4492(2) 0.66016(17) 0.4336(2) 0.0206(6) Uani 1 1 d . . . . .
C7 C 0.3264(2) 0.54138(17) 0.6069(3) 0.0240(7) Uani 1 1 d . . . . .
C8 C 0.3321(3) 0.46665(19) 0.5606(3) 0.0371(9) Uani 1 1 d . . . . .
H8A H 0.326208 0.470718 0.487503 0.056 Uiso 1 1 calc R U . . .
H8B H 0.285439 0.436354 0.581386 0.056 Uiso 1 1 calc R U . . .
H8C H 0.388413 0.445069 0.583339 0.056 Uiso 1 1 calc R U . . .
C9 C 0.3376(3) 0.5328(2) 0.7204(3) 0.0350(8) Uani 1 1 d . . . . .
H9A H 0.392217 0.507644 0.740455 0.053 Uiso 1 1 calc R U . . .
H9B H 0.289022 0.505009 0.741598 0.053 Uiso 1 1 calc R U . . .
H9C H 0.338941 0.580236 0.751942 0.053 Uiso 1 1 calc R U . . .
C10 C 0.2367(2) 0.5736(2) 0.5761(3) 0.0391(9) Uani 1 1 d . . . . .
H10A H 0.234319 0.622532 0.602407 0.059 Uiso 1 1 calc R U . . .
H10B H 0.192118 0.544187 0.603212 0.059 Uiso 1 1 calc R U . . .
H10C H 0.226148 0.574733 0.502920 0.059 Uiso 1 1 calc R U . . .
C11 C 0.4317(2) 0.6917(2) 0.3270(2) 0.0263(7) Uani 1 1 d . . . . .
C12 C 0.5000(3) 0.6658(2) 0.2607(3) 0.0378(9) Uani 1 1 d . . . . .
H12A H 0.497284 0.613442 0.255035 0.057 Uiso 1 1 calc R U . . .
H12B H 0.557780 0.680200 0.290407 0.057 Uiso 1 1 calc R U . . .
H12C H 0.488555 0.687256 0.193988 0.057 Uiso 1 1 calc R U . . .
C13 C 0.4329(3) 0.7743(2) 0.3331(3) 0.0352(8) Uani 1 1 d . . . . .
H13A H 0.420671 0.794402 0.265763 0.053 Uiso 1 1 calc R U . . .
H13B H 0.490146 0.790411 0.362323 0.053 Uiso 1 1 calc R U . . .
H13C H 0.388524 0.790473 0.375156 0.053 Uiso 1 1 calc R U . . .
C14 C 0.3423(3) 0.6700(3) 0.2759(3) 0.0429(10) Uani 1 1 d . . . . .
H14A H 0.296838 0.688135 0.314913 0.064 Uiso 1 1 calc R U . . .
H14B H 0.338605 0.617528 0.271850 0.064 Uiso 1 1 calc R U . . .
H14C H 0.334449 0.690294 0.208305 0.064 Uiso 1 1 calc R U . . .
C15 C 0.6168(2) 0.65212(16) 0.6606(2) 0.0203(6) Uani 1 1 d . . . . .
H15 H 0.613512 0.631871 0.724973 0.024 Uiso 1 1 calc R U . . .
C16 C 0.7577(2) 0.68451(18) 0.7308(2) 0.0236(6) Uani 1 1 d . . . . .
H16A H 0.736596 0.660330 0.789255 0.028 Uiso 1 1 calc R U . . .
H16B H 0.771464 0.734894 0.749581 0.028 Uiso 1 1 calc R U . . .
C17 C 0.8395(2) 0.6473(2) 0.7038(3) 0.0342(8) Uani 1 1 d . . . . .
H17A H 0.885723 0.653925 0.759629 0.041 Uiso 1 1 calc R U . . .
H17B H 0.858980 0.671051 0.644102 0.041 Uiso 1 1 calc R U . . .
C18 C 0.8193(3) 0.5175(2) 0.8007(3) 0.0477(10) Uani 1 1 d . . . . .
H18A H 0.871640 0.529732 0.844686 0.072 Uiso 1 1 calc R U . . .
H18B H 0.813201 0.465200 0.796791 0.072 Uiso 1 1 calc R U . . .
H18C H 0.768329 0.538092 0.827794 0.072 Uiso 1 1 calc R U . . .
C19 C 0.87166(19) 0.74194(16) 0.4398(2) 0.0168(6) Uani 1 1 d . . . . .
C20 C 0.9440(2) 0.71179(16) 0.3949(2) 0.0190(6) Uani 1 1 d . . . . .
C21 C 1.0153(2) 0.75451(19) 0.3860(3) 0.0268(7) Uani 1 1 d . . . . .
H21 H 1.062325 0.733995 0.355663 0.032 Uiso 1 1 calc R U . . .
C22 C 1.0240(2) 0.82599(18) 0.4182(3) 0.0282(7) Uani 1 1 d . . . . .
C23 C 0.9556(2) 0.85443(16) 0.4623(2) 0.0210(6) Uani 1 1 d . . . . .
H23 H 0.959546 0.902363 0.486352 0.025 Uiso 1 1 calc R U . . .
C24 C 0.87910(19) 0.81437(16) 0.4730(2) 0.0171(6) Uani 1 1 d . . . . .
C25 C 0.9426(2) 0.63348(17) 0.3596(3) 0.0255(7) Uani 1 1 d . . . . .
C26 C 1.0254(3) 0.6135(2) 0.3112(4) 0.0460(11) Uani 1 1 d . . . . .
H26A H 1.021472 0.563597 0.288305 0.069 Uiso 1 1 calc R U . . .
H26B H 1.076130 0.619065 0.360605 0.069 Uiso 1 1 calc R U . . .
H26C H 1.031417 0.645170 0.254101 0.069 Uiso 1 1 calc R U . . .
C27 C 0.8656(2) 0.62068(18) 0.2802(3) 0.0297(7) Uani 1 1 d . . . . .
H27A H 0.811414 0.633114 0.307903 0.045 Uiso 1 1 calc R U . . .
H27B H 0.864114 0.570054 0.260375 0.045 Uiso 1 1 calc R U . . .
H27C H 0.872157 0.650702 0.221505 0.045 Uiso 1 1 calc R U . . .
C28 C 0.9364(3) 0.58383(19) 0.4492(3) 0.0354(8) Uani 1 1 d . . . . .
H28A H 0.880977 0.591778 0.476795 0.053 Uiso 1 1 calc R U . . .
H28B H 0.984321 0.594115 0.500664 0.053 Uiso 1 1 calc R U . . .
H28C H 0.939960 0.533784 0.427654 0.053 Uiso 1 1 calc R U . . .
C29 C 1.1062(3) 0.8675(2) 0.4011(5) 0.0545(14) Uani 1 1 d . . . . .
C30 C 1.1839(3) 0.8316(3) 0.4567(9) 0.139(5) Uani 1 1 d . . . . .
H30A H 1.180266 0.835459 0.528870 0.208 Uiso 1 1 calc R U . . .
H30B H 1.237073 0.855041 0.439553 0.208 Uiso 1 1 calc R U . . .
H30C H 1.184923 0.780846 0.437639 0.208 Uiso 1 1 calc R U . . .
C31 C 1.1147(6) 0.8690(4) 0.2881(7) 0.136(5) Uani 1 1 d . . . . .
H31A H 1.166712 0.896146 0.275627 0.204 Uiso 1 1 calc R U . . .
H31B H 1.063337 0.891960 0.253191 0.204 Uiso 1 1 calc R U . . .
H31C H 1.119533 0.819799 0.263556 0.204 Uiso 1 1 calc R U . . .
C32 C 1.1020(3) 0.9449(2) 0.4334(4) 0.0514(12) Uani 1 1 d . . . . .
H32A H 1.050938 0.967878 0.397756 0.077 Uiso 1 1 calc R U . . .
H32B H 1.154564 0.969964 0.417866 0.077 Uiso 1 1 calc R U . . .
H32C H 1.097651 0.947061 0.505660 0.077 Uiso 1 1 calc R U . . .
C33 C 0.8131(2) 0.85334(15) 0.5193(2) 0.0178(6) Uani 1 1 d . . . . .
H33 H 0.826741 0.901702 0.536851 0.021 Uiso 1 1 calc R U . . .
C34 C 0.6846(2) 0.88012(18) 0.5921(2) 0.0238(6) Uani 1 1 d . . . . .
H34A H 0.715400 0.926449 0.602656 0.029 Uiso 1 1 calc R U . . .
H34B H 0.676362 0.859942 0.658623 0.029 Uiso 1 1 calc R U . . .
C35 C 0.5961(2) 0.89347(18) 0.5349(2) 0.0254(7) Uani 1 1 d . . . . .
H35A H 0.559357 0.919198 0.579391 0.030 Uiso 1 1 calc R U . . .
H35B H 0.568325 0.846556 0.518236 0.030 Uiso 1 1 calc R U . . .
C36 C 0.6303(3) 1.0305(2) 0.4704(3) 0.0420(9) Uani 1 1 d . . . . .
H36A H 0.591160 1.045172 0.519636 0.063 Uiso 1 1 calc R U . . .
H36B H 0.627488 1.065770 0.415999 0.063 Uiso 1 1 calc R U . . .
H36C H 0.689847 1.027862 0.502772 0.063 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 1.896(2) . ?
Zn1 O2 1.921(2) . ?
Zn1 N1 1.989(3) . ?
Zn1 N2 2.003(3) . ?
S1 C18 1.788(5) . ?
S1 C17 1.797(4) . ?
O1 C1 1.318(4) . ?
N1 C15 1.295(4) . ?
N1 C16 1.463(4) . ?
C1 C6 1.422(4) . ?
C1 C2 1.436(4) . ?
S2 C36 1.788(4) . ?
S2 C35 1.807(3) . ?
O2 C19 1.304(4) . ?
N2 C33 1.290(4) . ?
N2 C34 1.460(4) . ?
C2 C3 1.408(4) . ?
C2 C15 1.436(4) . ?
C3 C4 1.368(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.413(4) . ?
C4 C7 1.526(4) . ?
C5 C6 1.384(4) . ?
C5 H5 0.9500 . ?
C6 C11 1.546(4) . ?
C7 C9 1.524(5) . ?
C7 C10 1.532(5) . ?
C7 C8 1.532(4) . ?
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 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.529(5) . ?
C11 C14 1.536(5) . ?
C11 C13 1.541(5) . ?
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 . ?
C15 H15 0.9500 . ?
C16 C17 1.520(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C24 1.423(4) . ?
C19 C20 1.439(4) . ?
C20 C21 1.377(4) . ?
C20 C25 1.534(4) . ?
C21 C22 1.403(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.371(5) . ?
C22 C29 1.526(5) . ?
C23 C24 1.420(4) . ?
C23 H23 0.9500 . ?
C24 C33 1.445(4) . ?
C25 C28 1.529(5) . ?
C25 C27 1.535(5) . ?
C25 C26 1.542(5) . ?
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 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.507(9) . ?
C29 C32 1.509(5) . ?
C29 C31 1.537(10) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33 0.9500 . ?
C34 C35 1.521(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 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 O2 121.50(10) . . ?
O1 Zn1 N1 97.49(10) . . ?
O2 Zn1 N1 119.01(10) . . ?
O1 Zn1 N2 115.15(10) . . ?
O2 Zn1 N2 95.98(10) . . ?
N1 Zn1 N2 108.15(10) . . ?
C18 S1 C17 101.69(19) . . ?
C1 O1 Zn1 126.0(2) . . ?
C15 N1 C16 118.0(3) . . ?
C15 N1 Zn1 119.5(2) . . ?
C16 N1 Zn1 122.5(2) . . ?
O1 C1 C6 120.3(3) . . ?
O1 C1 C2 122.4(3) . . ?
C6 C1 C2 117.3(3) . . ?
C36 S2 C35 100.61(18) . . ?
C19 O2 Zn1 126.7(2) . . ?
C33 N2 C34 117.9(3) . . ?
C33 N2 Zn1 120.1(2) . . ?
C34 N2 Zn1 121.6(2) . . ?
C3 C2 C15 114.4(3) . . ?
C3 C2 C1 120.3(3) . . ?
C15 C2 C1 125.3(3) . . ?
C4 C3 C2 122.8(3) . . ?
C4 C3 H3 118.6 . . ?
C2 C3 H3 118.6 . . ?
C3 C4 C5 116.1(3) . . ?
C3 C4 C7 123.6(3) . . ?
C5 C4 C7 120.3(3) . . ?
C6 C5 C4 124.4(3) . . ?
C6 C5 H5 117.8 . . ?
C4 C5 H5 117.8 . . ?
C5 C6 C1 119.1(3) . . ?
C5 C6 C11 120.8(3) . . ?
C1 C6 C11 120.1(3) . . ?
C9 C7 C4 111.4(3) . . ?
C9 C7 C10 108.7(3) . . ?
C4 C7 C10 110.6(3) . . ?
C9 C7 C8 107.8(3) . . ?
C4 C7 C8 108.7(3) . . ?
C10 C7 C8 109.6(3) . . ?
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 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C14 107.5(3) . . ?
C12 C11 C13 109.9(3) . . ?
C14 C11 C13 107.0(3) . . ?
C12 C11 C6 110.7(3) . . ?
C14 C11 C6 112.2(3) . . ?
C13 C11 C6 109.3(3) . . ?
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 . . ?
N1 C15 C2 128.5(3) . . ?
N1 C15 H15 115.8 . . ?
C2 C15 H15 115.8 . . ?
N1 C16 C17 111.3(3) . . ?
N1 C16 H16A 109.4 . . ?
C17 C16 H16A 109.4 . . ?
N1 C16 H16B 109.4 . . ?
C17 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C16 C17 S1 115.0(3) . . ?
C16 C17 H17A 108.5 . . ?
S1 C17 H17A 108.5 . . ?
C16 C17 H17B 108.5 . . ?
S1 C17 H17B 108.5 . . ?
H17A C17 H17B 107.5 . . ?
S1 C18 H18A 109.5 . . ?
S1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
S1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O2 C19 C24 123.0(3) . . ?
O2 C19 C20 119.5(3) . . ?
C24 C19 C20 117.4(3) . . ?
C21 C20 C19 118.4(3) . . ?
C21 C20 C25 120.7(3) . . ?
C19 C20 C25 120.9(3) . . ?
C20 C21 C22 125.1(3) . . ?
C20 C21 H21 117.4 . . ?
C22 C21 H21 117.4 . . ?
C23 C22 C21 116.5(3) . . ?
C23 C22 C29 124.1(3) . . ?
C21 C22 C29 119.4(3) . . ?
C22 C23 C24 122.0(3) . . ?
C22 C23 H23 119.0 . . ?
C24 C23 H23 119.0 . . ?
C23 C24 C19 120.6(3) . . ?
C23 C24 C33 114.4(3) . . ?
C19 C24 C33 125.0(3) . . ?
C28 C25 C20 109.4(3) . . ?
C28 C25 C27 110.3(3) . . ?
C20 C25 C27 110.4(3) . . ?
C28 C25 C26 107.9(3) . . ?
C20 C25 C26 111.9(3) . . ?
C27 C25 C26 106.9(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C32 109.8(5) . . ?
C30 C29 C22 109.6(5) . . ?
C32 C29 C22 112.4(3) . . ?
C30 C29 C31 110.6(7) . . ?
C32 C29 C31 106.1(5) . . ?
C22 C29 C31 108.3(4) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N2 C33 C24 128.5(3) . . ?
N2 C33 H33 115.8 . . ?
C24 C33 H33 115.8 . . ?
N2 C34 C35 112.7(3) . . ?
N2 C34 H34A 109.0 . . ?
C35 C34 H34A 109.0 . . ?
N2 C34 H34B 109.0 . . ?
C35 C34 H34B 109.0 . . ?
H34A C34 H34B 107.8 . . ?
C34 C35 S2 114.9(2) . . ?
C34 C35 H35A 108.5 . . ?
S2 C35 H35A 108.5 . . ?
C34 C35 H35B 108.5 . . ?
S2 C35 H35B 108.5 . . ?
H35A C35 H35B 107.5 . . ?
S2 C36 H36A 109.5 . . ?
S2 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
S2 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

_refine_diff_density_max         1.298
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.095

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

data_Zn(7)_2
_database_code_depnum_ccdc_archive 'CCDC 2121326'
loop_
_audit_author_name
_audit_author_address
'Matthew Jones'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2021-11-10 deposited with the CCDC.	2021-12-17 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         'C44 H50 F6 N2 O2 S2 Zn, 0.5(C6 H14)'
_chemical_formula_sum            'C47 H57 F6 N2 O2 S2 Zn'
_chemical_formula_weight         925.43

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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                   15.2189(5)
_cell_length_b                   18.0387(7)
_cell_length_c                   18.3723(8)
_cell_angle_alpha                90
_cell_angle_beta                 108.104(4)
_cell_angle_gamma                90
_cell_volume                     4794.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8696
_cell_measurement_theta_min      3.2610
_cell_measurement_theta_max      25.5950

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_F_000             1940
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.515
_exptl_crystal_size_mid          0.176
_exptl_crystal_size_min          0.151
_exptl_absorpt_coefficient_mu    0.660
_shelx_estimated_absorpt_T_min   0.727
_shelx_estimated_absorpt_T_max   0.907
_exptl_absorpt_correction_T_min  0.97042
_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 0.935
_oxdiff_exptl_absorpt_empirical_full_max 1.076
_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            37796
_diffrn_reflns_av_unetI/netI     0.0586
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.920
_diffrn_reflns_theta_max         26.049
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9460
_reflns_number_gt                6889
_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          
;
 the asymmetric unit contains 1/2 solvent molecule of hexane which
 is located at a centre of inversion and disordered over two sites 
 in the ratio 65:35. There is potential disorder in one of the 
 t-Bu groups with atoms C13-C15 in the ratio 80:20.
 Trying to refine this lead to over refinement.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0340P)²+3.5886P] 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         9460
_refine_ls_number_parameters     583
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0468
_refine_ls_wR_factor_ref         0.1002
_refine_ls_wR_factor_gt          0.0897
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.017
_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
Zn Zn 0.29592(2) 0.57634(2) 0.62106(2) 0.02183(9) Uani 1 1 d . . . . .
N1 N 0.31182(13) 0.46622(12) 0.61008(12) 0.0209(5) Uani 1 1 d . . . . .
N2 N 0.22975(13) 0.61464(12) 0.51429(12) 0.0199(5) Uani 1 1 d . . . . .
O1 O 0.41749(11) 0.59044(9) 0.69179(10) 0.0241(4) Uani 1 1 d . . . . .
O2 O 0.21436(11) 0.62557(10) 0.66686(10) 0.0237(4) Uani 1 1 d . . . . .
F1 F 0.20419(13) 0.36643(13) 0.69460(12) 0.0651(6) Uani 1 1 d . . . . .
F2 F 0.07441(15) 0.32500(12) 0.62627(12) 0.0659(6) Uani 1 1 d . . . . .
F3 F 0.07923(15) 0.40496(13) 0.71313(12) 0.0712(7) Uani 1 1 d . . . . .
F4 F 0.37560(14) 0.73120(11) 0.46799(13) 0.0667(6) Uani 1 1 d . . . . .
F5 F 0.45860(17) 0.67997(13) 0.40781(13) 0.0763(7) Uani 1 1 d . . . . .
F6 F 0.52133(13) 0.71719(11) 0.52289(12) 0.0617(6) Uani 1 1 d . . . . .
S1 S 0.10517(5) 0.46245(5) 0.59493(5) 0.0374(2) Uani 1 1 d . . . . .
S2 S 0.43040(5) 0.59690(4) 0.51433(5) 0.0356(2) Uani 1 1 d . . . . .
C1 C 0.1173(2) 0.3860(2) 0.65949(19) 0.0441(8) Uani 1 1 d . . . . .
C2 C 0.15851(17) 0.42227(15) 0.53110(16) 0.0260(6) Uani 1 1 d . . . . .
C3 C 0.10390(19) 0.38771(16) 0.46452(17) 0.0326(7) Uani 1 1 d . . . . .
H3 H 0.038685 0.386126 0.453603 0.039 Uiso 1 1 calc R U . . .
C4 C 0.1440(2) 0.35590(17) 0.41457(17) 0.0365(7) Uani 1 1 d . . . . .
H4 H 0.106174 0.333409 0.368788 0.044 Uiso 1 1 calc R U . . .
C5 C 0.2388(2) 0.35642(17) 0.43049(17) 0.0353(7) Uani 1 1 d . . . . .
H5 H 0.266472 0.332817 0.396812 0.042 Uiso 1 1 calc R U . . .
C6 C 0.29337(18) 0.39161(15) 0.49593(16) 0.0280(6) Uani 1 1 d . . . . .
H6 H 0.358519 0.392747 0.506296 0.034 Uiso 1 1 calc R U . . .
C7 C 0.25463(16) 0.42524(15) 0.54665(15) 0.0224(6) Uani 1 1 d . . . . .
C8 C 0.38322(16) 0.43208(15) 0.65587(15) 0.0223(6) Uani 1 1 d . . . . .
H8 H 0.385054 0.380004 0.648761 0.027 Uiso 1 1 calc R U . . .
C9 C 0.45902(16) 0.46239(14) 0.71525(14) 0.0197(6) Uani 1 1 d . . . . .
C10 C 0.52248(16) 0.40979(14) 0.76035(15) 0.0227(6) Uani 1 1 d . . . . .
H10 H 0.509598 0.358491 0.751176 0.027 Uiso 1 1 calc R U . . .
C11 C 0.60110(16) 0.43019(15) 0.81625(15) 0.0221(6) Uani 1 1 d . . . . .
C12 C 0.67070(18) 0.37429(15) 0.86490(16) 0.0268(6) Uani 1 1 d . . . . .
C13 C 0.6340(3) 0.2956(2) 0.8548(3) 0.0757(14) Uani 1 1 d . . . . .
H13A H 0.619825 0.280932 0.801020 0.114 Uiso 1 1 calc R U . . .
H13B H 0.577757 0.292847 0.869900 0.114 Uiso 1 1 calc R U . . .
H13C H 0.680817 0.262059 0.886990 0.114 Uiso 1 1 calc R U . . .
C14 C 0.6971(4) 0.3935(2) 0.9484(2) 0.0919(17) Uani 1 1 d . . . . .
H14A H 0.727474 0.442068 0.956940 0.138 Uiso 1 1 calc R U . . .
H14B H 0.739678 0.355864 0.978283 0.138 Uiso 1 1 calc R U . . .
H14C H 0.641536 0.395099 0.964524 0.138 Uiso 1 1 calc R U . . .
C15 C 0.7562(3) 0.3756(3) 0.8396(3) 0.0980(19) Uani 1 1 d . . . . .
H15A H 0.741439 0.355238 0.787782 0.147 Uiso 1 1 calc R U . . .
H15B H 0.804816 0.345729 0.874879 0.147 Uiso 1 1 calc R U . . .
H15C H 0.777766 0.426862 0.839841 0.147 Uiso 1 1 calc R U . . .
C16 C 0.61857(17) 0.50718(15) 0.82472(15) 0.0225(6) Uani 1 1 d . . . . .
H16 H 0.674064 0.522436 0.862248 0.027 Uiso 1 1 calc R U . . .
C17 C 0.56176(16) 0.56190(14) 0.78306(15) 0.0210(6) Uani 1 1 d . . . . .
C18 C 0.58749(18) 0.64442(15) 0.79476(17) 0.0290(7) Uani 1 1 d . . . . .
C19 C 0.6836(2) 0.65587(18) 0.8530(2) 0.0521(10) Uani 1 1 d . . . . .
H19A H 0.730057 0.630717 0.834915 0.078 Uiso 1 1 calc R U . . .
H19B H 0.684698 0.635220 0.902564 0.078 Uiso 1 1 calc R U . . .
H19C H 0.697578 0.709000 0.858582 0.078 Uiso 1 1 calc R U . . .
C20 C 0.5894(2) 0.67853(16) 0.71852(18) 0.0366(7) Uani 1 1 d . . . . .
H20A H 0.528455 0.673199 0.680183 0.055 Uiso 1 1 calc R U . . .
H20B H 0.635778 0.652887 0.700788 0.055 Uiso 1 1 calc R U . . .
H20C H 0.605307 0.731229 0.726037 0.055 Uiso 1 1 calc R U . . .
C21 C 0.5177(2) 0.68539(17) 0.82507(18) 0.0416(8) Uani 1 1 d . . . . .
H21A H 0.533520 0.738198 0.830813 0.062 Uiso 1 1 calc R U . . .
H21B H 0.519641 0.664770 0.874889 0.062 Uiso 1 1 calc R U . . .
H21C H 0.455452 0.679400 0.788891 0.062 Uiso 1 1 calc R U . . .
C22 C 0.47577(16) 0.53979(14) 0.72797(14) 0.0188(6) Uani 1 1 d . . . . .
C23 C 0.4458(2) 0.68524(19) 0.4759(2) 0.0421(8) Uani 1 1 d . . . . .
C24 C 0.32972(18) 0.56876(15) 0.44074(16) 0.0262(6) Uani 1 1 d . . . . .
C25 C 0.3383(2) 0.53302(16) 0.37600(18) 0.0361(8) Uani 1 1 d . . . . .
H25 H 0.398072 0.524092 0.371890 0.043 Uiso 1 1 calc R U . . .
C26 C 0.2618(2) 0.51054(17) 0.31813(18) 0.0384(8) Uani 1 1 d . . . . .
H26 H 0.268742 0.486348 0.274332 0.046 Uiso 1 1 calc R U . . .
C27 C 0.1747(2) 0.52312(17) 0.32363(17) 0.0357(7) Uani 1 1 d . . . . .
H27 H 0.121560 0.507855 0.283502 0.043 Uiso 1 1 calc R U . . .
C28 C 0.16474(19) 0.55819(15) 0.38801(15) 0.0268(6) Uani 1 1 d . . . . .
H28 H 0.104582 0.566402 0.391630 0.032 Uiso 1 1 calc R U . . .
C29 C 0.24153(17) 0.58143(14) 0.44716(15) 0.0221(6) Uani 1 1 d . . . . .
C30 C 0.16474(16) 0.66458(14) 0.50415(14) 0.0187(5) Uani 1 1 d . . . . .
H30 H 0.137833 0.680862 0.452845 0.022 Uiso 1 1 calc R U . . .
C31 C 0.12849(16) 0.69806(14) 0.55892(14) 0.0179(5) Uani 1 1 d . . . . .
C32 C 0.06331(16) 0.75572(14) 0.53138(15) 0.0199(6) Uani 1 1 d . . . . .
H32 H 0.048746 0.770047 0.479214 0.024 Uiso 1 1 calc R U . . .
C33 C 0.02036(16) 0.79172(14) 0.57665(15) 0.0211(6) Uani 1 1 d . . . . .
C34 C -0.04679(18) 0.85677(15) 0.54964(16) 0.0284(6) Uani 1 1 d . . . . .
C35 C -0.0581(2) 0.87812(18) 0.46663(18) 0.0453(9) Uani 1 1 d . . . . .
H35A H -0.082414 0.835701 0.433104 0.068 Uiso 1 1 calc R U . . .
H35B H 0.002113 0.892465 0.462071 0.068 Uiso 1 1 calc R U . . .
H35C H -0.101113 0.919870 0.451550 0.068 Uiso 1 1 calc R U . . .
C36 C -0.0107(2) 0.92442(17) 0.6008(2) 0.0488(9) Uani 1 1 d . . . . .
H36A H 0.048586 0.940126 0.595491 0.073 Uiso 1 1 calc R U . . .
H36B H -0.002331 0.911302 0.654352 0.073 Uiso 1 1 calc R U . . .
H36C H -0.055454 0.965037 0.585410 0.073 Uiso 1 1 calc R U . . .
C37 C -0.14232(19) 0.83646(18) 0.55487(19) 0.0421(8) Uani 1 1 d . . . . .
H37A H -0.183720 0.879221 0.539736 0.063 Uiso 1 1 calc R U . . .
H37B H -0.136843 0.822435 0.607629 0.063 Uiso 1 1 calc R U . . .
H37C H -0.167535 0.794734 0.520585 0.063 Uiso 1 1 calc R U . . .
C38 C 0.04144(16) 0.76524(14) 0.65278(15) 0.0206(6) Uani 1 1 d . . . . .
H38 H 0.011144 0.788343 0.684857 0.025 Uiso 1 1 calc R U . . .
C39 C 0.10212(16) 0.70886(14) 0.68391(14) 0.0190(6) Uani 1 1 d . . . . .
C40 C 0.12040(18) 0.68202(16) 0.76683(15) 0.0265(6) Uani 1 1 d . . . . .
C41 C 0.0571(2) 0.72221(18) 0.80541(16) 0.0415(8) Uani 1 1 d . . . . .
H41A H 0.068929 0.775660 0.806359 0.062 Uiso 1 1 calc R U . . .
H41B H 0.069914 0.703977 0.857928 0.062 Uiso 1 1 calc R U . . .
H41C H -0.007690 0.712512 0.776440 0.062 Uiso 1 1 calc R U . . .
C42 C 0.0993(2) 0.59907(16) 0.76773(18) 0.0387(8) Uani 1 1 d . . . . .
H42A H 0.035288 0.589824 0.736444 0.058 Uiso 1 1 calc R U . . .
H42B H 0.107981 0.583123 0.820488 0.058 Uiso 1 1 calc R U . . .
H42C H 0.141298 0.571182 0.746834 0.058 Uiso 1 1 calc R U . . .
C43 C 0.2208(2) 0.6984(2) 0.81486(17) 0.0450(8) Uani 1 1 d . . . . .
H43A H 0.263084 0.672070 0.793056 0.068 Uiso 1 1 calc R U . . .
H43B H 0.231084 0.681861 0.867645 0.068 Uiso 1 1 calc R U . . .
H43C H 0.232328 0.751878 0.814482 0.068 Uiso 1 1 calc R U . . .
C44 C 0.15181(15) 0.67502(14) 0.63725(14) 0.0185(5) Uani 1 1 d . . . . .
C51 C 0.3215(5) 0.4662(6) 0.8612(6) 0.089(3) Uani 0.653(11) 1 d . U P A 1
H51A H 0.293579 0.488269 0.810541 0.134 Uiso 0.653(11) 1 calc R U P A 1
H51B H 0.276929 0.467467 0.889911 0.134 Uiso 0.653(11) 1 calc R U P A 1
H51C H 0.338731 0.414715 0.855451 0.134 Uiso 0.653(11) 1 calc R U P A 1
C52 C 0.4039(5) 0.5083(5) 0.9027(5) 0.078(3) Uani 0.653(11) 1 d . U P A 1
H52A H 0.384730 0.559037 0.911516 0.094 Uiso 0.653(11) 1 calc R U P A 1
H52B H 0.444314 0.512427 0.869788 0.094 Uiso 0.653(11) 1 calc R U P A 1
C53 C 0.4606(10) 0.4755(7) 0.9798(7) 0.073(4) Uani 0.653(11) 1 d . U P A 1
H53A H 0.420140 0.468396 1.012276 0.088 Uiso 0.653(11) 1 calc R U P A 1
H53B H 0.484632 0.426294 0.971332 0.088 Uiso 0.653(11) 1 calc R U P A 1
C54 C 0.5347(18) 0.5018(13) 1.0380(14) 0.072(7) Uani 0.347(11) 1 d . U P A 2
H54A H 0.571191 0.455416 1.046280 0.086 Uiso 0.347(11) 1 calc R U P A 2
H54B H 0.502000 0.503522 1.076838 0.086 Uiso 0.347(11) 1 calc R U P A 2
C55 C 0.6001(14) 0.5653(11) 1.0519(12) 0.113(7) Uani 0.347(11) 1 d . U P A 2
H55A H 0.643343 0.554459 1.022674 0.135 Uiso 0.347(11) 1 calc R U P A 2
H55B H 0.563178 0.608724 1.026874 0.135 Uiso 0.347(11) 1 calc R U P A 2
C56 C 0.6525(18) 0.5886(17) 1.1213(15) 0.149(10) Uani 0.347(11) 1 d . U P A 2
H56A H 0.674083 0.639123 1.117268 0.223 Uiso 0.347(11) 1 calc R U P A 2
H56B H 0.705837 0.555540 1.140527 0.223 Uiso 0.347(11) 1 calc R U P A 2
H56C H 0.615802 0.587990 1.156683 0.223 Uiso 0.347(11) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn O1 1.9188(17) . ?
Zn O2 1.9199(17) . ?
Zn N1 2.019(2) . ?
Zn N2 2.028(2) . ?
Zn S2 3.2658(8) . ?
Zn S1 3.4658(8) . ?
N1 C8 1.304(3) . ?
N1 C7 1.425(3) . ?
N2 C30 1.308(3) . ?
N2 C29 1.432(3) . ?
O1 C22 1.303(3) . ?
O2 C44 1.295(3) . ?
F1 C1 1.326(4) . ?
F2 C1 1.327(4) . ?
F3 C1 1.334(4) . ?
F4 C23 1.324(4) . ?
F5 C23 1.328(4) . ?
F6 C23 1.335(4) . ?
S1 C2 1.775(3) . ?
S1 C1 1.791(4) . ?
S2 C24 1.774(3) . ?
S2 C23 1.787(3) . ?
C2 C3 1.394(4) . ?
C2 C7 1.402(3) . ?
C3 C4 1.376(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.384(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.388(4) . ?
C6 H6 0.9500 . ?
C8 C9 1.427(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.422(3) . ?
C9 C22 1.426(4) . ?
C10 C11 1.363(3) . ?
C10 H10 0.9500 . ?
C11 C16 1.414(4) . ?
C11 C12 1.533(4) . ?
C12 C14 1.501(5) . ?
C12 C15 1.512(4) . ?
C12 C13 1.516(4) . ?
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 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.377(3) . ?
C16 H16 0.9500 . ?
C17 C22 1.440(3) . ?
C17 C18 1.537(4) . ?
C18 C21 1.533(4) . ?
C18 C19 1.535(4) . ?
C18 C20 1.538(4) . ?
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 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C24 C25 1.394(4) . ?
C24 C29 1.402(3) . ?
C25 C26 1.372(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.379(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.390(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.390(4) . ?
C28 H28 0.9500 . ?
C30 C31 1.424(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.418(3) . ?
C31 C44 1.433(3) . ?
C32 C33 1.371(3) . ?
C32 H32 0.9500 . ?
C33 C38 1.417(4) . ?
C33 C34 1.534(4) . ?
C34 C35 1.530(4) . ?
C34 C37 1.531(4) . ?
C34 C36 1.534(4) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
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 1.373(3) . ?
C38 H38 0.9500 . ?
C39 C44 1.443(3) . ?
C39 C40 1.539(4) . ?
C40 C42 1.531(4) . ?
C40 C43 1.538(4) . ?
C40 C41 1.543(4) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C51 C52 1.461(11) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.530(16) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C53 1.49(3) 3_667 ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C54 1.47(5) 3_667 ?
C54 C55 1.49(3) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.34(3) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 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 Zn O2 105.10(7) . . ?
O1 Zn N1 94.46(8) . . ?
O2 Zn N1 127.79(8) . . ?
O1 Zn N2 133.98(8) . . ?
O2 Zn N2 94.13(8) . . ?
N1 Zn N2 106.11(9) . . ?
O1 Zn S2 74.89(6) . . ?
O2 Zn S2 145.25(6) . . ?
N1 Zn S2 86.26(6) . . ?
N2 Zn S2 66.17(6) . . ?
O1 Zn S1 139.66(5) . . ?
O2 Zn S1 72.97(6) . . ?
N1 Zn S1 61.58(6) . . ?
N2 Zn S1 85.71(6) . . ?
S2 Zn S1 129.67(2) . . ?
C8 N1 C7 117.2(2) . . ?
C8 N1 Zn 120.14(17) . . ?
C7 N1 Zn 122.03(16) . . ?
C30 N2 C29 117.2(2) . . ?
C30 N2 Zn 119.92(17) . . ?
C29 N2 Zn 122.23(16) . . ?
C22 O1 Zn 127.80(16) . . ?
C44 O2 Zn 128.73(16) . . ?
C2 S1 C1 98.54(14) . . ?
C2 S1 Zn 78.36(9) . . ?
C1 S1 Zn 117.07(10) . . ?
C24 S2 C23 98.18(14) . . ?
C24 S2 Zn 82.59(9) . . ?
C23 S2 Zn 121.45(11) . . ?
F1 C1 F2 106.1(3) . . ?
F1 C1 F3 107.8(3) . . ?
F2 C1 F3 106.7(2) . . ?
F1 C1 S1 114.2(2) . . ?
F2 C1 S1 113.5(2) . . ?
F3 C1 S1 108.2(3) . . ?
C3 C2 C7 119.7(3) . . ?
C3 C2 S1 119.5(2) . . ?
C7 C2 S1 120.8(2) . . ?
C4 C3 C2 120.3(3) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 120.5(3) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 119.5(3) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C5 C6 C7 121.2(2) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C6 C7 C2 118.7(2) . . ?
C6 C7 N1 119.8(2) . . ?
C2 C7 N1 121.3(2) . . ?
N1 C8 C9 128.7(2) . . ?
N1 C8 H8 115.6 . . ?
C9 C8 H8 115.6 . . ?
C10 C9 C22 120.2(2) . . ?
C10 C9 C8 115.5(2) . . ?
C22 C9 C8 124.1(2) . . ?
C11 C10 C9 122.5(2) . . ?
C11 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
C10 C11 C16 116.1(2) . . ?
C10 C11 C12 123.2(2) . . ?
C16 C11 C12 120.7(2) . . ?
C14 C12 C15 109.1(4) . . ?
C14 C12 C13 108.2(3) . . ?
C15 C12 C13 107.3(3) . . ?
C14 C12 C11 111.2(2) . . ?
C15 C12 C11 108.4(2) . . ?
C13 C12 C11 112.6(2) . . ?
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 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C11 125.4(2) . . ?
C17 C16 H16 117.3 . . ?
C11 C16 H16 117.3 . . ?
C16 C17 C22 118.0(2) . . ?
C16 C17 C18 121.9(2) . . ?
C22 C17 C18 120.2(2) . . ?
C21 C18 C19 107.5(3) . . ?
C21 C18 C17 110.0(2) . . ?
C19 C18 C17 112.0(2) . . ?
C21 C18 C20 110.4(2) . . ?
C19 C18 C20 107.3(2) . . ?
C17 C18 C20 109.6(2) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O1 C22 C9 123.0(2) . . ?
O1 C22 C17 119.4(2) . . ?
C9 C22 C17 117.6(2) . . ?
F4 C23 F5 106.9(3) . . ?
F4 C23 F6 107.7(3) . . ?
F5 C23 F6 106.9(3) . . ?
F4 C23 S2 113.7(2) . . ?
F5 C23 S2 112.6(2) . . ?
F6 C23 S2 108.8(2) . . ?
C25 C24 C29 119.5(3) . . ?
C25 C24 S2 119.7(2) . . ?
C29 C24 S2 120.8(2) . . ?
C26 C25 C24 121.1(3) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C25 C26 C27 119.9(3) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C26 C27 C28 119.9(3) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C29 C28 C27 121.0(3) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C28 C29 C24 118.6(2) . . ?
C28 C29 N2 120.0(2) . . ?
C24 C29 N2 121.3(2) . . ?
N2 C30 C31 129.3(2) . . ?
N2 C30 H30 115.3 . . ?
C31 C30 H30 115.3 . . ?
C32 C31 C30 116.2(2) . . ?
C32 C31 C44 119.9(2) . . ?
C30 C31 C44 123.9(2) . . ?
C33 C32 C31 122.9(2) . . ?
C33 C32 H32 118.5 . . ?
C31 C32 H32 118.5 . . ?
C32 C33 C38 115.8(2) . . ?
C32 C33 C34 124.2(2) . . ?
C38 C33 C34 120.1(2) . . ?
C35 C34 C37 107.9(2) . . ?
C35 C34 C33 111.8(2) . . ?
C37 C34 C33 110.3(2) . . ?
C35 C34 C36 108.6(3) . . ?
C37 C34 C36 108.5(2) . . ?
C33 C34 C36 109.6(2) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C33 125.3(2) . . ?
C39 C38 H38 117.4 . . ?
C33 C38 H38 117.4 . . ?
C38 C39 C44 118.3(2) . . ?
C38 C39 C40 122.4(2) . . ?
C44 C39 C40 119.2(2) . . ?
C42 C40 C43 110.9(2) . . ?
C42 C40 C39 110.1(2) . . ?
C43 C40 C39 110.4(2) . . ?
C42 C40 C41 106.9(2) . . ?
C43 C40 C41 107.3(2) . . ?
C39 C40 C41 111.1(2) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O2 C44 C31 122.8(2) . . ?
O2 C44 C39 119.6(2) . . ?
C31 C44 C39 117.5(2) . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C51 C52 C53 115.3(8) . . ?
C51 C52 H52A 108.4 . . ?
C53 C52 H52A 108.4 . . ?
C51 C52 H52B 108.4 . . ?
C53 C52 H52B 108.4 . . ?
H52A C52 H52B 107.5 . . ?
C53 C53 C52 111.5(12) 3_667 . ?
C53 C53 H53A 109.3 3_667 . ?
C52 C53 H53A 109.3 . . ?
C53 C53 H53B 109.3 3_667 . ?
C52 C53 H53B 109.3 . . ?
H53A C53 H53B 108.0 . . ?
C54 C54 C55 116(2) 3_667 . ?
C54 C54 H54A 108.2 3_667 . ?
C55 C54 H54A 108.2 . . ?
C54 C54 H54B 108.2 3_667 . ?
C55 C54 H54B 108.2 . . ?
H54A C54 H54B 107.3 . . ?
C56 C55 C54 125(2) . . ?
C56 C55 H55A 106.1 . . ?
C54 C55 H55A 106.1 . . ?
C56 C55 H55B 106.1 . . ?
C54 C55 H55B 106.1 . . ?
H55A C55 H55B 106.3 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 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
C2 S1 C1 F1 60.9(3) . . . . ?
Zn S1 C1 F1 -20.4(3) . . . . ?
C2 S1 C1 F2 -60.9(2) . . . . ?
Zn S1 C1 F2 -142.17(19) . . . . ?
C2 S1 C1 F3 -179.2(2) . . . . ?
Zn S1 C1 F3 99.6(2) . . . . ?
C1 S1 C2 C3 94.9(2) . . . . ?
Zn S1 C2 C3 -149.0(2) . . . . ?
C1 S1 C2 C7 -85.4(2) . . . . ?
Zn S1 C2 C7 30.6(2) . . . . ?
C7 C2 C3 C4 0.7(4) . . . . ?
S1 C2 C3 C4 -179.6(2) . . . . ?
C2 C3 C4 C5 1.4(4) . . . . ?
C3 C4 C5 C6 -2.3(5) . . . . ?
C4 C5 C6 C7 1.2(4) . . . . ?
C5 C6 C7 C2 0.8(4) . . . . ?
C5 C6 C7 N1 -174.8(2) . . . . ?
C3 C2 C7 C6 -1.8(4) . . . . ?
S1 C2 C7 C6 178.6(2) . . . . ?
C3 C2 C7 N1 173.8(2) . . . . ?
S1 C2 C7 N1 -5.8(4) . . . . ?
C8 N1 C7 C6 -54.9(3) . . . . ?
Zn N1 C7 C6 116.0(2) . . . . ?
C8 N1 C7 C2 129.5(3) . . . . ?
Zn N1 C7 C2 -59.5(3) . . . . ?
C7 N1 C8 C9 168.8(2) . . . . ?
Zn N1 C8 C9 -2.4(4) . . . . ?
N1 C8 C9 C10 174.4(2) . . . . ?
N1 C8 C9 C22 -9.1(4) . . . . ?
C22 C9 C10 C11 -0.6(4) . . . . ?
C8 C9 C10 C11 176.1(2) . . . . ?
C9 C10 C11 C16 -2.8(4) . . . . ?
C9 C10 C11 C12 -179.4(2) . . . . ?
C10 C11 C12 C14 -132.6(3) . . . . ?
C16 C11 C12 C14 50.9(4) . . . . ?
C10 C11 C12 C15 107.5(4) . . . . ?
C16 C11 C12 C15 -69.0(4) . . . . ?
C10 C11 C12 C13 -11.0(4) . . . . ?
C16 C11 C12 C13 172.6(3) . . . . ?
C10 C11 C16 C17 2.0(4) . . . . ?
C12 C11 C16 C17 178.7(2) . . . . ?
C11 C16 C17 C22 2.3(4) . . . . ?
C11 C16 C17 C18 -178.4(2) . . . . ?
C16 C17 C18 C21 -115.9(3) . . . . ?
C22 C17 C18 C21 63.4(3) . . . . ?
C16 C17 C18 C19 3.5(4) . . . . ?
C22 C17 C18 C19 -177.2(3) . . . . ?
C16 C17 C18 C20 122.4(3) . . . . ?
C22 C17 C18 C20 -58.3(3) . . . . ?
Zn O1 C22 C9 4.8(3) . . . . ?
Zn O1 C22 C17 -175.71(16) . . . . ?
C10 C9 C22 O1 -175.7(2) . . . . ?
C8 C9 C22 O1 8.0(4) . . . . ?
C10 C9 C22 C17 4.9(3) . . . . ?
C8 C9 C22 C17 -171.5(2) . . . . ?
C16 C17 C22 O1 174.9(2) . . . . ?
C18 C17 C22 O1 -4.4(4) . . . . ?
C16 C17 C22 C9 -5.6(3) . . . . ?
C18 C17 C22 C9 175.1(2) . . . . ?
C24 S2 C23 F4 61.1(3) . . . . ?
Zn S2 C23 F4 -25.2(3) . . . . ?
C24 S2 C23 F5 -60.6(2) . . . . ?
Zn S2 C23 F5 -146.93(19) . . . . ?
C24 S2 C23 F6 -178.9(2) . . . . ?
Zn S2 C23 F6 94.8(2) . . . . ?
C23 S2 C24 C25 86.4(2) . . . . ?
Zn S2 C24 C25 -152.7(2) . . . . ?
C23 S2 C24 C29 -94.1(2) . . . . ?
Zn S2 C24 C29 26.7(2) . . . . ?
C29 C24 C25 C26 0.5(4) . . . . ?
S2 C24 C25 C26 180.0(2) . . . . ?
C24 C25 C26 C27 -0.1(4) . . . . ?
C25 C26 C27 C28 -0.3(4) . . . . ?
C26 C27 C28 C29 0.4(4) . . . . ?
C27 C28 C29 C24 0.0(4) . . . . ?
C27 C28 C29 N2 -177.4(2) . . . . ?
C25 C24 C29 C28 -0.4(4) . . . . ?
S2 C24 C29 C28 -179.9(2) . . . . ?
C25 C24 C29 N2 176.9(2) . . . . ?
S2 C24 C29 N2 -2.5(3) . . . . ?
C30 N2 C29 C28 -44.8(3) . . . . ?
Zn N2 C29 C28 126.0(2) . . . . ?
C30 N2 C29 C24 137.9(2) . . . . ?
Zn N2 C29 C24 -51.3(3) . . . . ?
C29 N2 C30 C31 169.5(2) . . . . ?
Zn N2 C30 C31 -1.5(3) . . . . ?
N2 C30 C31 C32 174.6(2) . . . . ?
N2 C30 C31 C44 -7.6(4) . . . . ?
C30 C31 C32 C33 178.0(2) . . . . ?
C44 C31 C32 C33 0.1(4) . . . . ?
C31 C32 C33 C38 -3.1(4) . . . . ?
C31 C32 C33 C34 176.9(2) . . . . ?
C32 C33 C34 C35 -1.6(4) . . . . ?
C38 C33 C34 C35 178.4(2) . . . . ?
C32 C33 C34 C37 118.6(3) . . . . ?
C38 C33 C34 C37 -61.4(3) . . . . ?
C32 C33 C34 C36 -122.1(3) . . . . ?
C38 C33 C34 C36 57.9(3) . . . . ?
C32 C33 C38 C39 1.8(4) . . . . ?
C34 C33 C38 C39 -178.2(2) . . . . ?
C33 C38 C39 C44 2.5(4) . . . . ?
C33 C38 C39 C40 -178.9(2) . . . . ?
C38 C39 C40 C42 122.7(3) . . . . ?
C44 C39 C40 C42 -58.8(3) . . . . ?
C38 C39 C40 C43 -114.6(3) . . . . ?
C44 C39 C40 C43 64.0(3) . . . . ?
C38 C39 C40 C41 4.3(3) . . . . ?
C44 C39 C40 C41 -177.1(2) . . . . ?
Zn O2 C44 C31 4.7(3) . . . . ?
Zn O2 C44 C39 -175.68(16) . . . . ?
C32 C31 C44 O2 -176.2(2) . . . . ?
C30 C31 C44 O2 6.1(4) . . . . ?
C32 C31 C44 C39 4.2(3) . . . . ?
C30 C31 C44 C39 -173.5(2) . . . . ?
C38 C39 C44 O2 175.0(2) . . . . ?
C40 C39 C44 O2 -3.7(3) . . . . ?
C38 C39 C44 C31 -5.4(3) . . . . ?
C40 C39 C44 C31 176.0(2) . . . . ?
C51 C52 C53 C53 -176.1(12) . . . 3_667 ?
C54 C54 C55 C56 163(3) 3_667 . . . ?

_refine_diff_density_max         0.688
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.061

####################################################################### 
# 
# 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_Zn(4)_2
_database_code_depnum_ccdc_archive 'CCDC 2121323'
loop_
_audit_author_name
_audit_author_address
'Matthew Jones'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2021-11-10 deposited with the CCDC.	2021-12-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H56 N2 O2 S2 Zn'
_chemical_formula_weight         774.39

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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   18.2174(8)
_cell_length_b                   9.9165(2)
_cell_length_c                   23.3919(5)
_cell_angle_alpha                90
_cell_angle_beta                 106.812(3)
_cell_angle_gamma                90
_cell_volume                     4045.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2951
_cell_measurement_theta_min      5.0590
_cell_measurement_theta_max      70.8860

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_F_000             1648
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    2.094
_shelx_estimated_absorpt_T_min   0.818
_shelx_estimated_absorpt_T_max   0.903
_exptl_absorpt_correction_T_min  0.90134
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.102a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.912
_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_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150
_diffrn_reflns_number            12223
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.948
_diffrn_reflns_theta_max         66.577
_diffrn_reflns_theta_full        66.577
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3570
_reflns_number_gt                3264
_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 1.171.41.112a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_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)+(0.0302P)²+3.1833P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3570
_refine_ls_number_parameters     238
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0292
_refine_ls_wR_factor_ref         0.0731
_refine_ls_wR_factor_gt          0.0708
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_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 0.5000 0.65437(3) 0.7500 0.01871(9) Uani 1 2 d S T P . .
S1 S 0.52077(3) 0.40393(4) 0.67731(2) 0.02878(11) Uani 1 1 d . . . . .
O1 O 0.44814(6) 0.75456(11) 0.79757(5) 0.0200(2) Uani 1 1 d . . . . .
N1 N 0.39916(8) 0.58589(14) 0.69243(6) 0.0209(3) Uani 1 1 d . . . . .
C1 C 0.38366(9) 0.71870(16) 0.80642(6) 0.0168(3) Uani 1 1 d . . . . .
C2 C 0.36367(9) 0.76596(15) 0.85812(6) 0.0170(3) Uani 1 1 d . . . . .
C3 C 0.29587(9) 0.72247(16) 0.86717(6) 0.0175(3) Uani 1 1 d . . . . .
H3 H 0.2838 0.7543 0.9017 0.021 Uiso 1 1 calc R U . . .
C4 C 0.24336(9) 0.63463(16) 0.82903(7) 0.0176(3) Uani 1 1 d . . . . .
C5 C 0.26098(9) 0.59406(17) 0.77814(7) 0.0199(3) Uani 1 1 d . . . . .
H5 H 0.2258 0.5381 0.7503 0.024 Uiso 1 1 calc R U . . .
C6 C 0.32940(9) 0.63275(16) 0.76605(7) 0.0192(3) Uani 1 1 d . . . . .
C7 C 0.41842(9) 0.86002(16) 0.90321(7) 0.0187(3) Uani 1 1 d . . . . .
C8 C 0.49571(9) 0.78921(18) 0.93053(7) 0.0245(3) Uani 1 1 d . . . . .
H8A H 0.4873 0.7052 0.9498 0.037 Uiso 1 1 calc R U . . .
H8B H 0.5295 0.8485 0.9602 0.037 Uiso 1 1 calc R U . . .
H8C H 0.5195 0.7688 0.8990 0.037 Uiso 1 1 calc R U . . .
C9 C 0.43113(10) 0.99084(17) 0.87240(7) 0.0262(4) Uani 1 1 d . . . . .
H9A H 0.4675 1.0483 0.9012 0.039 Uiso 1 1 calc R U . . .
H9B H 0.3822 1.0384 0.8572 0.039 Uiso 1 1 calc R U . . .
H9C H 0.4518 0.9693 0.8392 0.039 Uiso 1 1 calc R U . . .
C10 C 0.38636(10) 0.89893(18) 0.95492(7) 0.0269(4) Uani 1 1 d . . . . .
H10A H 0.3781 0.8172 0.9758 0.040 Uiso 1 1 calc R U . . .
H10B H 0.3375 0.9466 0.9391 0.040 Uiso 1 1 calc R U . . .
H10C H 0.4230 0.9578 0.9828 0.040 Uiso 1 1 calc R U . . .
C11 C 0.17025(9) 0.58471(18) 0.84207(7) 0.0225(3) Uani 1 1 d . . . . .
C12 C 0.17363(14) 0.4306(2) 0.84732(11) 0.0435(5) Uani 1 1 d . . . . .
H12A H 0.1750 0.3915 0.8092 0.065 Uiso 1 1 calc R U . . .
H12B H 0.1282 0.3978 0.8574 0.065 Uiso 1 1 calc R U . . .
H12C H 0.2199 0.4042 0.8787 0.065 Uiso 1 1 calc R U . . .
C13 C 0.10042(11) 0.6280(3) 0.79145(9) 0.0491(6) Uani 1 1 d . . . . .
H13A H 0.1009 0.7262 0.7868 0.074 Uiso 1 1 calc R U . . .
H13B H 0.0535 0.6008 0.8009 0.074 Uiso 1 1 calc R U . . .
H13C H 0.1021 0.5847 0.7542 0.074 Uiso 1 1 calc R U . . .
C14 C 0.16154(10) 0.6416(2) 0.90061(7) 0.0272(4) Uani 1 1 d . . . . .
H14A H 0.2048 0.6118 0.9340 0.041 Uiso 1 1 calc R U . . .
H14B H 0.1135 0.6092 0.9065 0.041 Uiso 1 1 calc R U . . .
H14C H 0.1608 0.7404 0.8988 0.041 Uiso 1 1 calc R U . . .
C15 C 0.33852(9) 0.58229(16) 0.71086(7) 0.0213(3) Uani 1 1 d . . . . .
H15 H 0.2945 0.5411 0.6846 0.026 Uiso 1 1 calc R U . . .
C16 C 0.39036(10) 0.54811(17) 0.63193(7) 0.0230(3) Uani 1 1 d . . . . .
C17 C 0.32809(11) 0.59489(19) 0.58644(8) 0.0296(4) Uani 1 1 d . . . . .
H17 H 0.2902 0.6488 0.5960 0.035 Uiso 1 1 calc R U . . .
C18 C 0.32086(12) 0.5634(2) 0.52710(8) 0.0370(5) Uani 1 1 d . . . . .
H18 H 0.2780 0.5951 0.4963 0.044 Uiso 1 1 calc R U . . .
C19 C 0.37620(13) 0.4860(2) 0.51328(8) 0.0382(5) Uani 1 1 d . . . . .
H19 H 0.3716 0.4651 0.4728 0.046 Uiso 1 1 calc R U . . .
C20 C 0.43815(12) 0.43889(19) 0.55770(8) 0.0324(4) Uani 1 1 d . . . . .
H20 H 0.4758 0.3854 0.5475 0.039 Uiso 1 1 calc R U . . .
C21 C 0.44651(11) 0.46861(17) 0.61778(7) 0.0251(4) Uani 1 1 d . . . . .
C22 C 0.59639(12) 0.3707(2) 0.64370(10) 0.0380(5) Uani 1 1 d . . . . .
H22A H 0.5798 0.3004 0.6133 0.057 Uiso 1 1 calc R U . . .
H22B H 0.6423 0.3404 0.6745 0.057 Uiso 1 1 calc R U . . .
H22C H 0.6081 0.4534 0.6251 0.057 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 1.9303(11) 2_656 ?
Zn1 O1 1.9304(11) . ?
Zn1 N1 2.0539(14) 2_656 ?
Zn1 N1 2.0539(14) . ?
S1 C21 1.7581(19) . ?
S1 C22 1.8031(19) . ?
O1 C1 1.2997(19) . ?
N1 C15 1.297(2) . ?
N1 C16 1.427(2) . ?
C1 C6 1.434(2) . ?
C1 C2 1.439(2) . ?
C2 C3 1.381(2) . ?
C2 C7 1.539(2) . ?
C3 C4 1.406(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.379(2) . ?
C4 C11 1.532(2) . ?
C5 C6 1.409(2) . ?
C5 H5 0.9500 . ?
C6 C15 1.438(2) . ?
C7 C9 1.534(2) . ?
C7 C10 1.537(2) . ?
C7 C8 1.537(2) . ?
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 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.527(2) . ?
C11 C14 1.531(2) . ?
C11 C12 1.532(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 . ?
C15 H15 0.9500 . ?
C16 C17 1.391(3) . ?
C16 C21 1.405(3) . ?
C17 C18 1.391(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.378(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.376(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.401(2) . ?
C20 H20 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 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 O1 118.05(7) 2_656 . ?
O1 Zn1 N1 93.10(5) 2_656 2_656 ?
O1 Zn1 N1 106.63(5) . 2_656 ?
O1 Zn1 N1 106.63(5) 2_656 . ?
O1 Zn1 N1 93.10(5) . . ?
N1 Zn1 N1 141.39(8) 2_656 . ?
C21 S1 C22 103.36(9) . . ?
C1 O1 Zn1 124.50(10) . . ?
C15 N1 C16 117.39(14) . . ?
C15 N1 Zn1 118.51(11) . . ?
C16 N1 Zn1 124.02(11) . . ?
O1 C1 C6 122.72(13) . . ?
O1 C1 C2 120.32(14) . . ?
C6 C1 C2 116.96(14) . . ?
C3 C2 C1 118.83(14) . . ?
C3 C2 C7 121.01(13) . . ?
C1 C2 C7 120.14(13) . . ?
C2 C3 C4 124.80(14) . . ?
C2 C3 H3 117.6 . . ?
C4 C3 H3 117.6 . . ?
C5 C4 C3 116.30(14) . . ?
C5 C4 C11 120.68(14) . . ?
C3 C4 C11 123.02(14) . . ?
C4 C5 C6 122.28(15) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C5 C6 C1 120.75(14) . . ?
C5 C6 C15 115.09(14) . . ?
C1 C6 C15 124.15(14) . . ?
C9 C7 C10 107.51(14) . . ?
C9 C7 C8 109.69(14) . . ?
C10 C7 C8 107.36(13) . . ?
C9 C7 C2 110.28(13) . . ?
C10 C7 C2 111.91(13) . . ?
C8 C7 C2 110.01(13) . . ?
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 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C11 C14 108.14(15) . . ?
C13 C11 C4 109.38(14) . . ?
C14 C11 C4 112.33(13) . . ?
C13 C11 C12 110.33(18) . . ?
C14 C11 C12 107.94(15) . . ?
C4 C11 C12 108.72(14) . . ?
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 . . ?
N1 C15 C6 128.26(15) . . ?
N1 C15 H15 115.9 . . ?
C6 C15 H15 115.9 . . ?
C17 C16 C21 119.68(15) . . ?
C17 C16 N1 120.24(16) . . ?
C21 C16 N1 120.02(16) . . ?
C16 C17 C18 120.60(19) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C19 C18 C17 119.64(19) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C20 C19 C18 120.54(16) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C21 120.90(18) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.6 . . ?
C20 C21 C16 118.64(17) . . ?
C20 C21 S1 123.60(15) . . ?
C16 C21 S1 117.65(12) . . ?
S1 C22 H22A 109.5 . . ?
S1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
S1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

_refine_diff_density_max         0.259
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.046

####################################################################### 
# 
# 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_Zn(2)_2
_database_code_depnum_ccdc_archive 'CCDC 2121322'
loop_
_audit_author_name
_audit_author_address
'Matthew Jones'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2021-11-10 deposited with the CCDC.	2021-12-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H24 N2 O2 S2 Zn'
_chemical_formula_weight         453.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/n'
_space_group_name_Hall           '-P 2yac'

_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, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   12.8046(4)
_cell_length_b                   4.77740(10)
_cell_length_c                   16.6707(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.497(3)
_cell_angle_gamma                90
_cell_volume                     1016.65(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3171
_cell_measurement_theta_min      4.1970
_cell_measurement_theta_max      75.6040

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_F_000             472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    3.737
_exptl_absorpt_correction_T_min  0.52581
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.109a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.545
_oxdiff_exptl_absorpt_empirical_full_max 1.751
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      100.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (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  'ROD, Synergy Custom system, HyPix'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            5704
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         4.198
_diffrn_reflns_theta_max         75.944
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             2032
_reflns_number_gt                1756
_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 1.171.41.112a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_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)+(0.0833P)²+0.4033P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2032
_refine_ls_number_parameters     124
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0456
_refine_ls_wR_factor_ref         0.1361
_refine_ls_wR_factor_gt          0.1317
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_restrained_S_all      1.103
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.2500 0.61059(10) 0.7500 0.0242(2) Uani 1 2 d S T P . .
S1 S 0.15457(6) 0.63609(14) 0.48309(4) 0.0297(2) Uani 1 1 d . . . . .
O1 O 0.37593(17) 0.8282(4) 0.77787(12) 0.0309(5) Uani 1 1 d . . . . .
N1 N 0.29692(18) 0.4560(4) 0.64776(13) 0.0221(4) Uani 1 1 d . . . . .
C1 C 0.4446(2) 0.8965(5) 0.72713(16) 0.0245(5) Uani 1 1 d . . . . .
C2 C 0.4475(2) 0.7752(5) 0.64946(15) 0.0231(5) Uani 1 1 d . . . . .
C3 C 0.5247(2) 0.8670(6) 0.59878(17) 0.0274(6) Uani 1 1 d . . . . .
H3 H 0.5274 0.7834 0.5473 0.033 Uiso 1 1 calc R U . . .
C4 C 0.5956(2) 1.0728(6) 0.62178(18) 0.0294(6) Uani 1 1 d . . . . .
H4 H 0.6452 1.1356 0.5862 0.035 Uiso 1 1 calc R U . . .
C5 C 0.5932(2) 1.1882(6) 0.69886(17) 0.0287(6) Uani 1 1 d . . . . .
H5 H 0.6428 1.3281 0.7160 0.034 Uiso 1 1 calc R U . . .
C6 C 0.5203(2) 1.1024(6) 0.75018(17) 0.0276(6) Uani 1 1 d . . . . .
H6 H 0.5209 1.1835 0.8023 0.033 Uiso 1 1 calc R U . . .
C7 C 0.3776(2) 0.5601(5) 0.61640(15) 0.0223(5) Uani 1 1 d . . . . .
H7 H 0.3926 0.4863 0.5656 0.027 Uiso 1 1 calc R U . . .
C8 C 0.2339(2) 0.2529(5) 0.59948(16) 0.0260(6) Uani 1 1 d . . . . .
H8A H 0.2160 0.0934 0.6338 0.031 Uiso 1 1 calc R U . . .
H8B H 0.2748 0.1799 0.5560 0.031 Uiso 1 1 calc R U . . .
C9 C 0.1336(2) 0.3894(6) 0.56283(18) 0.0295(6) Uani 1 1 d . . . . .
H9A H 0.0991 0.4880 0.6058 0.035 Uiso 1 1 calc R U . . .
H9B H 0.0853 0.2411 0.5412 0.035 Uiso 1 1 calc R U . . .
C10 C 0.1618(3) 0.3991(7) 0.39988(19) 0.0394(7) Uani 1 1 d . . . . .
H10A H 0.2167 0.2601 0.4131 0.059 Uiso 1 1 calc R U . . .
H10B H 0.1783 0.5042 0.3520 0.059 Uiso 1 1 calc R U . . .
H10C H 0.0943 0.3040 0.3893 0.059 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 1.944(2) . ?
Zn1 O1 1.944(2) 2_556 ?
Zn1 N1 1.993(2) . ?
Zn1 N1 1.993(2) 2_556 ?
S1 C10 1.798(3) . ?
S1 C9 1.812(3) . ?
O1 C1 1.309(3) . ?
N1 C7 1.293(3) . ?
N1 C8 1.462(3) . ?
C1 C6 1.413(4) . ?
C1 C2 1.422(4) . ?
C2 C3 1.419(4) . ?
C2 C7 1.444(4) . ?
C3 C4 1.372(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.401(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.377(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.525(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 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 O1 115.35(13) . 2_556 ?
O1 Zn1 N1 95.89(9) . . ?
O1 Zn1 N1 107.08(9) 2_556 . ?
O1 Zn1 N1 107.08(9) . 2_556 ?
O1 Zn1 N1 95.89(9) 2_556 2_556 ?
N1 Zn1 N1 136.49(13) . 2_556 ?
C10 S1 C9 100.14(14) . . ?
C1 O1 Zn1 124.47(17) . . ?
C7 N1 C8 117.2(2) . . ?
C7 N1 Zn1 120.47(18) . . ?
C8 N1 Zn1 121.74(18) . . ?
O1 C1 C6 118.7(2) . . ?
O1 C1 C2 123.6(2) . . ?
C6 C1 C2 117.7(3) . . ?
C3 C2 C1 119.0(2) . . ?
C3 C2 C7 115.7(2) . . ?
C1 C2 C7 125.3(2) . . ?
C4 C3 C2 122.1(3) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C3 C4 C5 118.5(3) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
C6 C5 C4 121.2(3) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 C1 121.5(3) . . ?
C5 C6 H6 119.3 . . ?
C1 C6 H6 119.3 . . ?
N1 C7 C2 127.6(2) . . ?
N1 C7 H7 116.2 . . ?
C2 C7 H7 116.2 . . ?
N1 C8 C9 110.4(2) . . ?
N1 C8 H8A 109.6 . . ?
C9 C8 H8A 109.6 . . ?
N1 C8 H8B 109.6 . . ?
C9 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
C8 C9 S1 113.8(2) . . ?
C8 C9 H9A 108.8 . . ?
S1 C9 H9A 108.8 . . ?
C8 C9 H9B 108.8 . . ?
S1 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
S1 C10 H10A 109.5 . . ?
S1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
S1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C1 C6 166.81(19) . . . . ?
Zn1 O1 C1 C2 -13.1(4) . . . . ?
O1 C1 C2 C3 179.3(2) . . . . ?
C6 C1 C2 C3 -0.6(4) . . . . ?
O1 C1 C2 C7 -1.0(4) . . . . ?
C6 C1 C2 C7 179.1(2) . . . . ?
C1 C2 C3 C4 -1.1(4) . . . . ?
C7 C2 C3 C4 179.1(3) . . . . ?
C2 C3 C4 C5 2.1(4) . . . . ?
C3 C4 C5 C6 -1.3(4) . . . . ?
C4 C5 C6 C1 -0.4(4) . . . . ?
O1 C1 C6 C5 -178.5(3) . . . . ?
C2 C1 C6 C5 1.4(4) . . . . ?
C8 N1 C7 C2 175.7(2) . . . . ?
Zn1 N1 C7 C2 4.6(4) . . . . ?
C3 C2 C7 N1 -174.7(2) . . . . ?
C1 C2 C7 N1 5.5(4) . . . . ?
C7 N1 C8 C9 -103.1(3) . . . . ?
Zn1 N1 C8 C9 67.9(3) . . . . ?
N1 C8 C9 S1 71.3(3) . . . . ?
C10 S1 C9 C8 82.1(2) . . . . ?

_refine_diff_density_max         0.813
_refine_diff_density_min         -1.016
_refine_diff_density_rms         0.095

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

data_Zn(6)_2
_database_code_depnum_ccdc_archive 'CCDC 2121325'
loop_
_audit_author_name
_audit_author_address
'Matthew Jones'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2021-11-10 deposited with the CCDC.	2021-12-17 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 H20 Cl4 N2 O2 S2 Zn, 2(C7 H8)'
_chemical_formula_sum            'C42 H36 Cl4 N2 O2 S2 Zn'
_chemical_formula_weight         872.02

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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                   13.8442(5)
_cell_length_b                   13.0020(4)
_cell_length_c                   22.5589(7)
_cell_angle_alpha                90
_cell_angle_beta                 97.185(3)
_cell_angle_gamma                90
_cell_volume                     4028.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    13103
_cell_measurement_theta_min      3.3460
_cell_measurement_theta_max      26.5250

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_F_000             1792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.679
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.071
_exptl_absorpt_coefficient_mu    1.017
_shelx_estimated_absorpt_T_min   0.545
_shelx_estimated_absorpt_T_max   0.931
_exptl_absorpt_correction_T_min  0.88346
_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 0.830
_oxdiff_exptl_absorpt_empirical_full_max 1.159
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.0(3)
_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            58997
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.940
_diffrn_reflns_theta_max         26.439
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8262
_reflns_number_gt                6437
_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)+(0.0270P)²+2.4075P] 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         8262
_refine_ls_number_parameters     482
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0356
_refine_ls_wR_factor_ref         0.0750
_refine_ls_wR_factor_gt          0.0684
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_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
Zn Zn 0.61670(2) 0.32443(2) 0.27359(2) 0.01686(7) Uani 1 1 d . . . . .
N1 N 0.47386(13) 0.32864(13) 0.28929(8) 0.0154(4) Uani 1 1 d . . . . .
N2 N 0.74379(13) 0.26694(13) 0.24698(8) 0.0159(4) Uani 1 1 d . . . . .
O1 O 0.58401(11) 0.40535(12) 0.20071(6) 0.0195(3) Uani 1 1 d . . . . .
O2 O 0.68829(10) 0.40817(11) 0.33577(6) 0.0191(3) Uani 1 1 d . . . . .
S1 S 0.59393(4) 0.17394(4) 0.35974(3) 0.02221(13) Uani 1 1 d . . . . .
S2 S 0.57931(4) 0.13334(5) 0.20604(3) 0.02130(13) Uani 1 1 d . . . . .
Cl1 Cl 0.22543(5) 0.37665(6) 0.03369(3) 0.04200(18) Uani 1 1 d . . . . .
Cl2 Cl 0.61013(4) 0.45144(5) 0.07902(3) 0.03073(15) Uani 1 1 d . . . . .
Cl3 Cl 1.06872(5) 0.31387(7) 0.47004(3) 0.0534(2) Uani 1 1 d . . . . .
Cl4 Cl 0.73008(4) 0.52290(5) 0.44474(3) 0.02920(15) Uani 1 1 d . . . . .
C1 C 0.68778(18) 0.1647(2) 0.42270(11) 0.0308(6) Uani 1 1 d . . . . .
H1A H 0.746664 0.135013 0.409625 0.046 Uiso 1 1 calc R U . . .
H1B H 0.665200 0.120531 0.453398 0.046 Uiso 1 1 calc R U . . .
H1C H 0.702415 0.233385 0.439274 0.046 Uiso 1 1 calc R U . . .
C2 C 0.50655(17) 0.25272(17) 0.38838(10) 0.0202(5) Uani 1 1 d . . . . .
C3 C 0.48719(19) 0.24754(19) 0.44748(10) 0.0282(6) Uani 1 1 d . . . . .
H3 H 0.524430 0.202887 0.474767 0.034 Uiso 1 1 calc R U . . .
C4 C 0.4145(2) 0.3067(2) 0.46667(11) 0.0339(6) Uani 1 1 d . . . . .
H4 H 0.402197 0.302554 0.507105 0.041 Uiso 1 1 calc R U . . .
C5 C 0.35937(19) 0.3717(2) 0.42769(11) 0.0288(6) Uani 1 1 d . . . . .
H5 H 0.308882 0.411667 0.441112 0.035 Uiso 1 1 calc R U . . .
C6 C 0.37798(17) 0.37865(18) 0.36882(10) 0.0220(5) Uani 1 1 d . . . . .
H6 H 0.340904 0.424322 0.342086 0.026 Uiso 1 1 calc R U . . .
C7 C 0.45072(16) 0.31896(16) 0.34877(9) 0.0177(5) Uani 1 1 d . . . . .
C8 C 0.40338(16) 0.34024(16) 0.24638(10) 0.0171(5) Uani 1 1 d . . . . .
H8 H 0.339055 0.332342 0.256237 0.021 Uiso 1 1 calc R U . . .
C9 C 0.41342(16) 0.36402(16) 0.18505(10) 0.0171(5) Uani 1 1 d . . . . .
C10 C 0.32803(17) 0.35889(18) 0.14376(10) 0.0218(5) Uani 1 1 d . . . . .
H10 H 0.268094 0.339433 0.156929 0.026 Uiso 1 1 calc R U . . .
C11 C 0.33131(17) 0.38187(19) 0.08478(10) 0.0244(5) Uani 1 1 d . . . . .
C12 C 0.41792(17) 0.41013(17) 0.06418(10) 0.0220(5) Uani 1 1 d . . . . .
H12 H 0.419556 0.424988 0.023085 0.026 Uiso 1 1 calc R U . . .
C13 C 0.50066(16) 0.41625(17) 0.10383(10) 0.0188(5) Uani 1 1 d . . . . .
C14 C 0.50354(16) 0.39482(16) 0.16603(9) 0.0162(5) Uani 1 1 d . . . . .
C15 C 0.47299(17) 0.1056(2) 0.15373(11) 0.0305(6) Uani 1 1 d . . . . .
H15A H 0.458063 0.164871 0.127320 0.046 Uiso 1 1 calc R U . . .
H15B H 0.417577 0.091654 0.175634 0.046 Uiso 1 1 calc R U . . .
H15C H 0.485567 0.045268 0.129823 0.046 Uiso 1 1 calc R U . . .
C16 C 0.66590(16) 0.17434(17) 0.16012(10) 0.0185(5) Uani 1 1 d . . . . .
C17 C 0.66313(18) 0.14653(18) 0.10007(10) 0.0252(5) Uani 1 1 d . . . . .
H17 H 0.610120 0.107183 0.081257 0.030 Uiso 1 1 calc R U . . .
C18 C 0.73716(19) 0.17603(19) 0.06801(11) 0.0303(6) Uani 1 1 d . . . . .
H18 H 0.734866 0.156468 0.027288 0.036 Uiso 1 1 calc R U . . .
C19 C 0.81468(19) 0.2338(2) 0.09460(11) 0.0316(6) Uani 1 1 d . . . . .
H19 H 0.865708 0.253076 0.072345 0.038 Uiso 1 1 calc R U . . .
C20 C 0.81762(17) 0.26350(19) 0.15377(10) 0.0249(5) Uani 1 1 d . . . . .
H20 H 0.869963 0.304579 0.171829 0.030 Uiso 1 1 calc R U . . .
C21 C 0.74416(16) 0.23333(17) 0.18681(10) 0.0193(5) Uani 1 1 d . . . . .
C22 C 0.82492(16) 0.26927(17) 0.28191(10) 0.0183(5) Uani 1 1 d . . . . .
H22 H 0.879299 0.236918 0.267935 0.022 Uiso 1 1 calc R U . . .
C23 C 0.84098(16) 0.31651(17) 0.34041(10) 0.0177(5) Uani 1 1 d . . . . .
C24 C 0.93125(17) 0.29559(18) 0.37396(10) 0.0236(5) Uani 1 1 d . . . . .
H24 H 0.975037 0.249002 0.358841 0.028 Uiso 1 1 calc R U . . .
C25 C 0.95685(17) 0.3417(2) 0.42834(11) 0.0288(6) Uani 1 1 d . . . . .
C26 C 0.89535(17) 0.41268(19) 0.45044(10) 0.0259(6) Uani 1 1 d . . . . .
H26 H 0.913961 0.445906 0.487616 0.031 Uiso 1 1 calc R U . . .
C27 C 0.80751(17) 0.43393(17) 0.41779(10) 0.0198(5) Uani 1 1 d . . . . .
C28 C 0.77370(16) 0.38583(16) 0.36217(9) 0.0165(5) Uani 1 1 d . . . . .
C31 C 0.85072(17) 0.69441(18) 0.29288(12) 0.0270(6) Uani 1 1 d . . . . .
C32 C 0.77518(18) 0.62401(19) 0.28106(12) 0.0298(6) Uani 1 1 d . . . . .
H32 H 0.755575 0.584489 0.312901 0.036 Uiso 1 1 calc R U . . .
C33 C 0.72808(18) 0.61043(19) 0.22392(13) 0.0345(7) Uani 1 1 d . . . . .
H33 H 0.676857 0.561665 0.216699 0.041 Uiso 1 1 calc R U . . .
C34 C 0.75548(19) 0.6677(2) 0.17736(13) 0.0358(7) Uani 1 1 d . . . . .
H34 H 0.723609 0.658244 0.137945 0.043 Uiso 1 1 calc R U . . .
C35 C 0.82938(19) 0.7387(2) 0.18838(12) 0.0332(6) Uani 1 1 d . . . . .
H35 H 0.847974 0.778870 0.156492 0.040 Uiso 1 1 calc R U . . .
C36 C 0.87663(18) 0.75194(18) 0.24557(12) 0.0291(6) Uani 1 1 d . . . . .
H36 H 0.927547 0.801103 0.252559 0.035 Uiso 1 1 calc R U . . .
C37 C 0.9037(2) 0.7070(2) 0.35497(13) 0.0410(7) Uani 1 1 d . . . . .
H37A H 0.917189 0.780085 0.362832 0.062 Uiso 1 1 calc R U . . .
H37B H 0.965144 0.668815 0.358320 0.062 Uiso 1 1 calc R U . . .
H37C H 0.863178 0.680385 0.384162 0.062 Uiso 1 1 calc R U . . .
C41 C 0.9829(2) 0.0059(2) 0.33604(14) 0.0419(7) Uani 1 1 d . . . . .
C42 C 1.0288(2) 0.0044(2) 0.28474(15) 0.0423(7) Uani 1 1 d . . . . .
H42 H 1.097824 0.001201 0.288348 0.051 Uiso 1 1 calc R U . . .
C43 C 0.9761(2) 0.0075(2) 0.22857(15) 0.0447(8) Uani 1 1 d . . . . .
H43 H 1.008968 0.005516 0.194051 0.054 Uiso 1 1 calc R U . . .
C44 C 0.8761(2) 0.0133(2) 0.22254(15) 0.0466(8) Uani 1 1 d . . . . .
H44 H 0.839848 0.016658 0.183935 0.056 Uiso 1 1 calc R U . . .
C45 C 0.8289(2) 0.0144(2) 0.27251(16) 0.0469(8) Uani 1 1 d . . . . .
H45 H 0.759876 0.017828 0.268456 0.056 Uiso 1 1 calc R U . . .
C46 C 0.8813(2) 0.0104(2) 0.32852(15) 0.0453(8) Uani 1 1 d . . . . .
H46 H 0.847654 0.010806 0.362729 0.054 Uiso 1 1 calc R U . . .
C47 C 1.0404(3) 0.0045(3) 0.39725(15) 0.0657(10) Uani 1 1 d . . . . .
H47A H 1.108727 -0.010883 0.393723 0.099 Uiso 1 1 calc R U . . .
H47B H 1.014052 -0.048408 0.421695 0.099 Uiso 1 1 calc R U . . .
H47C H 1.035807 0.071865 0.416173 0.099 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
Zn O2 1.9461(15) . ?
Zn O1 1.9568(14) . ?
Zn N1 2.0528(17) . ?
Zn N2 2.0685(18) . ?
Zn S1 2.8032(6) . ?
Zn S2 2.9268(6) . ?
N1 C8 1.294(3) . ?
N1 C7 1.424(3) . ?
N2 C22 1.289(3) . ?
N2 C21 1.427(3) . ?
O1 C14 1.286(2) . ?
O2 C28 1.289(3) . ?
S1 C2 1.768(2) . ?
S1 C1 1.805(2) . ?
S2 C16 1.762(2) . ?
S2 C15 1.804(2) . ?
Cl1 C11 1.749(2) . ?
Cl2 C13 1.741(2) . ?
Cl3 C25 1.747(2) . ?
Cl4 C27 1.738(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.394(3) . ?
C2 C7 1.402(3) . ?
C3 C4 1.379(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.380(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.387(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.391(3) . ?
C6 H6 0.9500 . ?
C8 C9 1.441(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.412(3) . ?
C9 C14 1.427(3) . ?
C10 C11 1.370(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.389(3) . ?
C12 C13 1.365(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.426(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.398(3) . ?
C16 C21 1.401(3) . ?
C17 C18 1.381(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.384(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.385(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.390(3) . ?
C20 H20 0.9500 . ?
C22 C23 1.447(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.404(3) . ?
C23 C28 1.427(3) . ?
C24 C25 1.372(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.389(3) . ?
C26 C27 1.369(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.427(3) . ?
C31 C36 1.387(3) . ?
C31 C32 1.390(3) . ?
C31 C37 1.507(4) . ?
C32 C33 1.381(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.379(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.378(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.382(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C41 C42 1.388(4) . ?
C41 C46 1.396(4) . ?
C41 C47 1.505(4) . ?
C42 C43 1.381(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.377(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.371(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.377(4) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 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
O2 Zn O1 110.38(6) . . ?
O2 Zn N1 105.99(7) . . ?
O1 Zn N1 90.23(7) . . ?
O2 Zn N2 92.09(7) . . ?
O1 Zn N2 93.79(7) . . ?
N1 Zn N2 158.81(7) . . ?
O2 Zn S1 88.98(5) . . ?
O1 Zn S1 157.45(5) . . ?
N1 Zn S1 72.83(5) . . ?
N2 Zn S1 97.03(5) . . ?
O2 Zn S2 153.03(5) . . ?
O1 Zn S2 90.67(5) . . ?
N1 Zn S2 90.05(5) . . ?
N2 Zn S2 69.12(5) . . ?
S1 Zn S2 74.961(18) . . ?
C8 N1 C7 118.53(18) . . ?
C8 N1 Zn 121.77(15) . . ?
C7 N1 Zn 119.70(13) . . ?
C22 N2 C21 118.83(18) . . ?
C22 N2 Zn 121.45(15) . . ?
C21 N2 Zn 119.42(14) . . ?
C14 O1 Zn 123.07(13) . . ?
C28 O2 Zn 124.20(14) . . ?
C2 S1 C1 102.07(11) . . ?
C2 S1 Zn 89.45(7) . . ?
C1 S1 Zn 117.38(9) . . ?
C16 S2 C15 103.62(11) . . ?
C16 S2 Zn 87.72(7) . . ?
C15 S2 Zn 125.94(9) . . ?
S1 C1 H1A 109.5 . . ?
S1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
S1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 C7 118.9(2) . . ?
C3 C2 S1 122.94(18) . . ?
C7 C2 S1 118.10(17) . . ?
C4 C3 C2 120.6(2) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 120.6(2) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C6 119.7(2) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C7 120.3(2) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C6 C7 C2 120.0(2) . . ?
C6 C7 N1 121.0(2) . . ?
C2 C7 N1 118.95(19) . . ?
N1 C8 C9 126.1(2) . . ?
N1 C8 H8 117.0 . . ?
C9 C8 H8 117.0 . . ?
C10 C9 C14 120.4(2) . . ?
C10 C9 C8 116.73(19) . . ?
C14 C9 C8 122.81(19) . . ?
C11 C10 C9 120.2(2) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 121.2(2) . . ?
C10 C11 Cl1 120.31(19) . . ?
C12 C11 Cl1 118.52(18) . . ?
C13 C12 C11 119.0(2) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C12 C13 C14 123.5(2) . . ?
C12 C13 Cl2 119.85(17) . . ?
C14 C13 Cl2 116.69(17) . . ?
O1 C14 C13 119.56(19) . . ?
O1 C14 C9 124.79(19) . . ?
C13 C14 C9 115.64(19) . . ?
S2 C15 H15A 109.5 . . ?
S2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
S2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 119.0(2) . . ?
C17 C16 S2 123.58(18) . . ?
C21 C16 S2 117.36(16) . . ?
C18 C17 C16 120.2(2) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 120.7(2) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C18 C19 C20 119.8(2) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C19 C20 C21 120.2(2) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C20 C21 C16 120.2(2) . . ?
C20 C21 N2 120.9(2) . . ?
C16 C21 N2 118.82(19) . . ?
N2 C22 C23 126.2(2) . . ?
N2 C22 H22 116.9 . . ?
C23 C22 H22 116.9 . . ?
C24 C23 C28 120.8(2) . . ?
C24 C23 C22 115.7(2) . . ?
C28 C23 C22 123.3(2) . . ?
C25 C24 C23 120.7(2) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 120.6(2) . . ?
C24 C25 Cl3 120.23(19) . . ?
C26 C25 Cl3 119.11(18) . . ?
C27 C26 C25 119.0(2) . . ?
C27 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
C26 C27 C28 123.8(2) . . ?
C26 C27 Cl4 119.44(18) . . ?
C28 C27 Cl4 116.76(17) . . ?
O2 C28 C23 125.73(19) . . ?
O2 C28 C27 119.2(2) . . ?
C23 C28 C27 115.01(19) . . ?
C36 C31 C32 117.9(2) . . ?
C36 C31 C37 120.9(2) . . ?
C32 C31 C37 121.1(2) . . ?
C33 C32 C31 121.3(2) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C34 C33 C32 119.9(2) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C35 C34 C33 119.6(3) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C34 C35 C36 120.4(2) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C35 C36 C31 120.9(2) . . ?
C35 C36 H36 119.6 . . ?
C31 C36 H36 119.6 . . ?
C31 C37 H37A 109.5 . . ?
C31 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C31 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C42 C41 C46 117.3(3) . . ?
C42 C41 C47 121.3(3) . . ?
C46 C41 C47 121.4(3) . . ?
C43 C42 C41 121.3(3) . . ?
C43 C42 H42 119.3 . . ?
C41 C42 H42 119.3 . . ?
C44 C43 C42 120.1(3) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C45 C44 C43 119.7(3) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C44 C45 C46 120.3(3) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C45 C46 C41 121.3(3) . . ?
C45 C46 H46 119.3 . . ?
C41 C46 H46 119.3 . . ?
C41 C47 H47A 109.5 . . ?
C41 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C41 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 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
C1 S1 C2 C3 -36.0(2) . . . . ?
Zn S1 C2 C3 -153.9(2) . . . . ?
C1 S1 C2 C7 147.72(18) . . . . ?
Zn S1 C2 C7 29.80(17) . . . . ?
C7 C2 C3 C4 -0.1(4) . . . . ?
S1 C2 C3 C4 -176.3(2) . . . . ?
C2 C3 C4 C5 0.2(4) . . . . ?
C3 C4 C5 C6 -0.7(4) . . . . ?
C4 C5 C6 C7 1.1(4) . . . . ?
C5 C6 C7 C2 -1.0(3) . . . . ?
C5 C6 C7 N1 -177.0(2) . . . . ?
C3 C2 C7 C6 0.5(3) . . . . ?
S1 C2 C7 C6 176.92(17) . . . . ?
C3 C2 C7 N1 176.6(2) . . . . ?
S1 C2 C7 N1 -7.0(3) . . . . ?
C8 N1 C7 C6 -40.1(3) . . . . ?
Zn N1 C7 C6 139.72(18) . . . . ?
C8 N1 C7 C2 143.9(2) . . . . ?
Zn N1 C7 C2 -36.3(3) . . . . ?
C7 N1 C8 C9 171.7(2) . . . . ?
Zn N1 C8 C9 -8.1(3) . . . . ?
N1 C8 C9 C10 171.2(2) . . . . ?
N1 C8 C9 C14 -10.8(3) . . . . ?
C14 C9 C10 C11 1.1(3) . . . . ?
C8 C9 C10 C11 179.0(2) . . . . ?
C9 C10 C11 C12 0.3(4) . . . . ?
C9 C10 C11 Cl1 -179.44(17) . . . . ?
C10 C11 C12 C13 -0.9(4) . . . . ?
Cl1 C11 C12 C13 178.84(18) . . . . ?
C11 C12 C13 C14 0.1(3) . . . . ?
C11 C12 C13 Cl2 179.95(18) . . . . ?
Zn O1 C14 C13 -151.01(16) . . . . ?
Zn O1 C14 C9 30.0(3) . . . . ?
C12 C13 C14 O1 -178.0(2) . . . . ?
Cl2 C13 C14 O1 2.2(3) . . . . ?
C12 C13 C14 C9 1.1(3) . . . . ?
Cl2 C13 C14 C9 -178.71(16) . . . . ?
C10 C9 C14 O1 177.3(2) . . . . ?
C8 C9 C14 O1 -0.5(3) . . . . ?
C10 C9 C14 C13 -1.7(3) . . . . ?
C8 C9 C14 C13 -179.5(2) . . . . ?
C15 S2 C16 C17 -24.5(2) . . . . ?
Zn S2 C16 C17 -151.0(2) . . . . ?
C15 S2 C16 C21 159.12(18) . . . . ?
Zn S2 C16 C21 32.62(17) . . . . ?
C21 C16 C17 C18 0.7(3) . . . . ?
S2 C16 C17 C18 -175.65(19) . . . . ?
C16 C17 C18 C19 -0.3(4) . . . . ?
C17 C18 C19 C20 -0.8(4) . . . . ?
C18 C19 C20 C21 1.5(4) . . . . ?
C19 C20 C21 C16 -1.2(4) . . . . ?
C19 C20 C21 N2 -177.2(2) . . . . ?
C17 C16 C21 C20 0.0(3) . . . . ?
S2 C16 C21 C20 176.63(18) . . . . ?
C17 C16 C21 N2 176.2(2) . . . . ?
S2 C16 C21 N2 -7.2(3) . . . . ?
C22 N2 C21 C20 -41.1(3) . . . . ?
Zn N2 C21 C20 132.72(19) . . . . ?
C22 N2 C21 C16 142.8(2) . . . . ?
Zn N2 C21 C16 -43.4(3) . . . . ?
C21 N2 C22 C23 169.1(2) . . . . ?
Zn N2 C22 C23 -4.6(3) . . . . ?
N2 C22 C23 C24 170.5(2) . . . . ?
N2 C22 C23 C28 -13.7(4) . . . . ?
C28 C23 C24 C25 -0.3(3) . . . . ?
C22 C23 C24 C25 175.7(2) . . . . ?
C23 C24 C25 C26 -2.1(4) . . . . ?
C23 C24 C25 Cl3 179.23(18) . . . . ?
C24 C25 C26 C27 1.7(4) . . . . ?
Cl3 C25 C26 C27 -179.67(19) . . . . ?
C25 C26 C27 C28 1.2(4) . . . . ?
C25 C26 C27 Cl4 -179.74(19) . . . . ?
Zn O2 C28 C23 19.1(3) . . . . ?
Zn O2 C28 C27 -161.79(15) . . . . ?
C24 C23 C28 O2 -178.1(2) . . . . ?
C22 C23 C28 O2 6.3(3) . . . . ?
C24 C23 C28 C27 2.8(3) . . . . ?
C22 C23 C28 C27 -172.8(2) . . . . ?
C26 C27 C28 O2 177.5(2) . . . . ?
Cl4 C27 C28 O2 -1.6(3) . . . . ?
C26 C27 C28 C23 -3.4(3) . . . . ?
Cl4 C27 C28 C23 177.54(16) . . . . ?
C36 C31 C32 C33 0.9(4) . . . . ?
C37 C31 C32 C33 -178.4(2) . . . . ?
C31 C32 C33 C34 -0.3(4) . . . . ?
C32 C33 C34 C35 -0.5(4) . . . . ?
C33 C34 C35 C36 0.7(4) . . . . ?
C34 C35 C36 C31 -0.1(4) . . . . ?
C32 C31 C36 C35 -0.7(4) . . . . ?
C37 C31 C36 C35 178.6(2) . . . . ?
C46 C41 C42 C43 0.1(4) . . . . ?
C47 C41 C42 C43 -178.9(3) . . . . ?
C41 C42 C43 C44 0.8(4) . . . . ?
C42 C43 C44 C45 -1.1(4) . . . . ?
C43 C44 C45 C46 0.5(4) . . . . ?
C44 C45 C46 C41 0.4(4) . . . . ?
C42 C41 C46 C45 -0.7(4) . . . . ?
C47 C41 C46 C45 178.3(3) . . . . ?

_refine_diff_density_max         0.303
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.062

####################################################################### 
# 
# 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_Zn(5)_2
_database_code_depnum_ccdc_archive 'CCDC 2121324'
loop_
_audit_author_name
_audit_author_address
'Matthew Jones'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2021-11-10 deposited with the CCDC.	2021-12-17 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         '3(C28 H24 N2 O2 S2 Zn), C7 H8'
_chemical_formula_sum            'C91 H80 N6 O6 S6 Zn3'
_chemical_formula_weight         1742.08

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'

_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'
'x+1/2, -y, -z+1/2'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'-x-1/2, y, z-1/2'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.82481(12)
_cell_length_b                   28.2281(2)
_cell_length_c                   18.02999(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8054.07(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    24286
_cell_measurement_theta_min      4.0320
_cell_measurement_theta_max      71.1320

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_F_000             3608
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.164
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.071
_exptl_absorpt_coefficient_mu    2.969
_shelx_estimated_absorpt_T_min   0.642
_shelx_estimated_absorpt_T_max   0.817
_exptl_absorpt_correction_T_min  0.63761
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.681
_oxdiff_exptl_absorpt_empirical_full_max 1.777
_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            53187
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         4.033
_diffrn_reflns_theta_max         71.253
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7789
_reflns_number_gt                7006
_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 1.171.41.112a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_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          
;
 The solvent molecule of toluene is disordered over two sites 
 about a twofold axis. Each part was refined with 25% occupation and ADP
 restraints for every atom.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0731P)²+3.8647P] 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         7789
_refine_ls_number_parameters     581
_refine_ls_number_restraints     86
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0405
_refine_ls_wR_factor_ref         0.1112
_refine_ls_wR_factor_gt          0.1066
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.039
_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 0.27054(2) 0.53167(2) 0.32394(2) 0.03453(10) Uani 1 1 d . . . . .
S1 S 0.22987(3) 0.42857(2) 0.26789(3) 0.03321(13) Uani 1 1 d . . . . .
S2 S 0.40898(4) 0.59569(2) 0.36612(3) 0.03981(14) Uani 1 1 d . . . . .
N1 N 0.33215(11) 0.50823(6) 0.22918(9) 0.0292(3) Uani 1 1 d . . . . .
N2 N 0.34555(11) 0.50142(6) 0.40521(9) 0.0296(3) Uani 1 1 d . . . . .
O1 O 0.23067(10) 0.58845(6) 0.27261(9) 0.0388(4) Uani 1 1 d . . . . .
O2 O 0.16795(10) 0.51854(6) 0.37999(9) 0.0408(4) Uani 1 1 d . . . . .
C1 C 0.23868(13) 0.60008(8) 0.20353(13) 0.0352(5) Uani 1 1 d . . . . .
C2 C 0.19787(14) 0.64198(8) 0.17762(14) 0.0414(5) Uani 1 1 d . . . . .
H2 H 0.167443 0.661045 0.211849 0.050 Uiso 1 1 calc R U . . .
C3 C 0.20137(15) 0.65548(9) 0.10469(15) 0.0468(6) Uani 1 1 d . . . . .
H3 H 0.172808 0.683419 0.089400 0.056 Uiso 1 1 calc R U . . .
C4 C 0.24617(17) 0.62892(9) 0.05230(15) 0.0493(6) Uani 1 1 d . . . . .
H4 H 0.247590 0.638367 0.001748 0.059 Uiso 1 1 calc R U . . .
C5 C 0.28791(16) 0.58909(9) 0.07523(13) 0.0424(5) Uani 1 1 d . . . . .
H5 H 0.319140 0.571205 0.039997 0.051 Uiso 1 1 calc R U . . .
C6 C 0.28586(14) 0.57372(8) 0.15017(12) 0.0345(4) Uani 1 1 d . . . . .
C7 C 0.33034(13) 0.53059(7) 0.16600(12) 0.0320(4) Uani 1 1 d . . . . .
H7 H 0.361618 0.516964 0.126405 0.038 Uiso 1 1 calc R U . . .
C8 C 0.38135(13) 0.46572(7) 0.23255(11) 0.0295(4) Uani 1 1 d . . . . .
C9 C 0.46642(14) 0.46522(7) 0.21596(11) 0.0329(4) Uani 1 1 d . . . . .
H9 H 0.493352 0.493497 0.199894 0.040 Uiso 1 1 calc R U . . .
C10 C 0.51296(14) 0.42385(8) 0.22251(12) 0.0356(4) Uani 1 1 d . . . . .
H10 H 0.571410 0.423533 0.210519 0.043 Uiso 1 1 calc R U . . .
C11 C 0.47313(14) 0.38290(8) 0.24680(12) 0.0354(4) Uani 1 1 d . . . . .
H11 H 0.504916 0.354550 0.252096 0.042 Uiso 1 1 calc R U . . .
C12 C 0.38744(14) 0.38277(7) 0.26349(11) 0.0322(4) Uani 1 1 d . . . . .
H12 H 0.360917 0.354455 0.279874 0.039 Uiso 1 1 calc R U . . .
C13 C 0.34048(13) 0.42423(7) 0.25615(11) 0.0295(4) Uani 1 1 d . . . . .
C14 C 0.20449(14) 0.38183(7) 0.33229(12) 0.0351(4) Uani 1 1 d . . . . .
H14A H 0.219853 0.351191 0.310578 0.053 Uiso 1 1 calc R U . . .
H14B H 0.143744 0.382318 0.342842 0.053 Uiso 1 1 calc R U . . .
H14C H 0.236065 0.386575 0.378452 0.053 Uiso 1 1 calc R U . . .
C15 C 0.15870(14) 0.48677(7) 0.43174(11) 0.0333(4) Uani 1 1 d . . . . .
C16 C 0.07653(15) 0.47104(9) 0.45059(13) 0.0405(5) Uani 1 1 d . . . . .
H16 H 0.029663 0.482819 0.423317 0.049 Uiso 1 1 calc R U . . .
C17 C 0.06227(15) 0.43931(8) 0.50702(13) 0.0410(5) Uani 1 1 d . . . . .
H17 H 0.006036 0.429801 0.517889 0.049 Uiso 1 1 calc R U . . .
C18 C 0.12885(15) 0.42081(7) 0.54864(12) 0.0357(5) Uani 1 1 d . . . . .
H18 H 0.118536 0.399296 0.588134 0.043 Uiso 1 1 calc R U . . .
C19 C 0.20946(14) 0.43445(7) 0.53111(11) 0.0319(4) Uani 1 1 d . . . . .
H19 H 0.255272 0.421936 0.558962 0.038 Uiso 1 1 calc R U . . .
C20 C 0.22665(13) 0.46660(7) 0.47282(12) 0.0305(4) Uani 1 1 d . . . . .
C21 C 0.31427(13) 0.47617(7) 0.45865(11) 0.0301(4) Uani 1 1 d . . . . .
H21 H 0.353695 0.462498 0.492133 0.036 Uiso 1 1 calc R U . . .
C22 C 0.43494(13) 0.50253(7) 0.39748(10) 0.0292(4) Uani 1 1 d . . . . .
C23 C 0.48413(14) 0.46214(7) 0.40796(11) 0.0327(4) Uani 1 1 d . . . . .
H23 H 0.458417 0.433627 0.424538 0.039 Uiso 1 1 calc R U . . .
C24 C 0.57009(15) 0.46326(8) 0.39439(12) 0.0365(5) Uani 1 1 d . . . . .
H24 H 0.603460 0.435750 0.402322 0.044 Uiso 1 1 calc R U . . .
C25 C 0.60743(14) 0.50464(8) 0.36917(12) 0.0367(5) Uani 1 1 d . . . . .
H25 H 0.666113 0.505064 0.358093 0.044 Uiso 1 1 calc R U . . .
C26 C 0.55981(14) 0.54538(8) 0.36002(12) 0.0349(4) Uani 1 1 d . . . . .
H26 H 0.586198 0.573875 0.344208 0.042 Uiso 1 1 calc R U . . .
C27 C 0.47347(13) 0.54461(7) 0.37394(11) 0.0309(4) Uani 1 1 d . . . . .
C28 C 0.44421(18) 0.62065(9) 0.27944(15) 0.0523(6) Uani 1 1 d . . . . .
H28A H 0.500822 0.634129 0.285787 0.078 Uiso 1 1 calc R U . . .
H28B H 0.404985 0.645600 0.263875 0.078 Uiso 1 1 calc R U . . .
H28C H 0.445990 0.595777 0.241551 0.078 Uiso 1 1 calc R U . . .
Zn2 Zn 0.250000 0.250000 0.39126(2) 0.02921(11) Uani 1 2 d S T P . .
N3 N 0.19699(11) 0.29655(5) 0.46471(9) 0.0276(3) Uani 1 1 d . . . . .
O3 O 0.15920(9) 0.25433(6) 0.32053(8) 0.0345(3) Uani 1 1 d . . . . .
S3 S 0.36905(3) 0.33413(2) 0.44161(3) 0.03435(13) Uani 1 1 d . . . . .
C29 C 0.08229(13) 0.26619(7) 0.33741(11) 0.0312(4) Uani 1 1 d . . . . .
C30 C 0.01586(14) 0.25294(8) 0.28860(13) 0.0381(5) Uani 1 1 d . . . . .
H30 H 0.029025 0.235595 0.244952 0.046 Uiso 1 1 calc R U . . .
C31 C -0.06662(15) 0.26452(9) 0.30278(15) 0.0441(5) Uani 1 1 d . . . . .
H31 H -0.109560 0.254334 0.269590 0.053 Uiso 1 1 calc R U . . .
C32 C -0.08854(15) 0.29097(9) 0.36506(15) 0.0476(6) Uani 1 1 d . . . . .
H32 H -0.145832 0.299149 0.374222 0.057 Uiso 1 1 calc R U . . .
C33 C -0.02602(15) 0.30502(8) 0.41300(14) 0.0417(5) Uani 1 1 d . . . . .
H33 H -0.040698 0.323559 0.455043 0.050 Uiso 1 1 calc R U . . .
C34 C 0.05947(13) 0.29273(7) 0.40164(12) 0.0325(4) Uani 1 1 d . . . . .
C35 C 0.11733(13) 0.30694(7) 0.45916(11) 0.0312(4) Uani 1 1 d . . . . .
H35 H 0.094531 0.326159 0.497504 0.037 Uiso 1 1 calc R U . . .
C36 C 0.24017(13) 0.30773(7) 0.53209(11) 0.0289(4) Uani 1 1 d . . . . .
C37 C 0.20174(14) 0.30035(7) 0.60070(11) 0.0320(4) Uani 1 1 d . . . . .
H37 H 0.143880 0.291481 0.602848 0.038 Uiso 1 1 calc R U . . .
C38 C 0.24727(16) 0.30584(8) 0.66582(12) 0.0359(5) Uani 1 1 d . . . . .
H38 H 0.220784 0.300434 0.712338 0.043 Uiso 1 1 calc R U . . .
C39 C 0.33127(15) 0.31921(8) 0.66299(12) 0.0377(5) Uani 1 1 d . . . . .
H39 H 0.362543 0.322604 0.707653 0.045 Uiso 1 1 calc R U . . .
C40 C 0.37006(14) 0.32767(7) 0.59546(12) 0.0340(4) Uani 1 1 d . . . . .
H40 H 0.427520 0.337369 0.593987 0.041 Uiso 1 1 calc R U . . .
C41 C 0.32502(13) 0.32198(7) 0.52962(11) 0.0295(4) Uani 1 1 d . . . . .
C42 C 0.48142(14) 0.32951(9) 0.45631(14) 0.0433(5) Uani 1 1 d . . . . .
H42A H 0.499692 0.354202 0.490987 0.065 Uiso 1 1 calc R U . . .
H42B H 0.510917 0.333522 0.408932 0.065 Uiso 1 1 calc R U . . .
H42C H 0.494750 0.298285 0.477002 0.065 Uiso 1 1 calc R U . . .
C51 C 0.2471(7) 0.7424(5) 0.3885(8) 0.092(5) Uani 0.25 1 d DG U P A -1
C52 C 0.3261(9) 0.7222(3) 0.3996(7) 0.073(4) Uani 0.25 1 d G U P A -1
H52 H 0.330761 0.689226 0.409556 0.087 Uiso 0.25 1 calc R U P A -1
C53 C 0.3983(7) 0.7501(5) 0.3963(8) 0.088(6) Uani 0.25 1 d G U P A -1
H53 H 0.452339 0.736270 0.403863 0.105 Uiso 0.25 1 calc R U P A -1
C54 C 0.3915(9) 0.7983(5) 0.3818(8) 0.088(5) Uani 0.25 1 d G U P A -1
H54 H 0.440851 0.817431 0.379454 0.105 Uiso 0.25 1 calc R U P A -1
C55 C 0.3124(11) 0.8186(3) 0.3706(8) 0.086(6) Uani 0.25 1 d G U P A -1
H55 H 0.307785 0.851549 0.360738 0.104 Uiso 0.25 1 calc R U P A -1
C56 C 0.2402(8) 0.7907(5) 0.3740(8) 0.092(6) Uani 0.25 1 d G U P A -1
H56 H 0.186206 0.804506 0.366430 0.110 Uiso 0.25 1 calc R U P A -1
C57 C 0.1618(16) 0.7139(14) 0.392(2) 0.148(12) Uani 0.25 1 d D U P A -1
H57A H 0.173902 0.679873 0.390799 0.221 Uiso 0.25 1 calc R U P A -1
H57B H 0.126425 0.722389 0.349434 0.221 Uiso 0.25 1 calc R U P A -1
H57C H 0.131901 0.721689 0.438056 0.221 Uiso 0.25 1 calc R U P A -1
C61 C 0.2157(6) 0.7471(4) 0.3894(7) 0.106(8) Uani 0.25 1 d DG U P B -2
C62 C 0.2196(5) 0.6992(4) 0.3719(6) 0.048(3) Uani 0.25 1 d G U P B -2
H62 H 0.272421 0.685018 0.360342 0.058 Uiso 0.25 1 calc R U P B -2
C63 C 0.1463(6) 0.6722(3) 0.3712(6) 0.064(4) Uani 0.25 1 d G U P B -2
H63 H 0.148946 0.639415 0.359169 0.077 Uiso 0.25 1 calc R U P B -2
C64 C 0.0690(5) 0.6930(3) 0.3880(6) 0.061(3) Uani 0.25 1 d G U P B -2
H64 H 0.018888 0.674446 0.387544 0.073 Uiso 0.25 1 calc R U P B -2
C65 C 0.0651(5) 0.7409(3) 0.4056(6) 0.065(3) Uani 0.25 1 d G U P B -2
H65 H 0.012303 0.755080 0.417092 0.078 Uiso 0.25 1 calc R U P B -2
C66 C 0.1385(7) 0.7679(3) 0.4063(7) 0.056(3) Uani 0.25 1 d G U P B -2
H66 H 0.135777 0.800684 0.418266 0.067 Uiso 0.25 1 calc R U P B -2
C67 C 0.2935(19) 0.7783(12) 0.392(2) 0.125(10) Uani 0.25 1 d D U P B -2
H67A H 0.344139 0.758551 0.386649 0.188 Uiso 0.25 1 calc R U P B -2
H67B H 0.295383 0.795336 0.438902 0.188 Uiso 0.25 1 calc R U P B -2
H67C H 0.291294 0.801076 0.350672 0.188 Uiso 0.25 1 calc R U P B -2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O2 1.9478(15) . ?
Zn1 O1 1.9555(15) . ?
Zn1 N2 2.0701(17) . ?
Zn1 N1 2.0755(17) . ?
S1 C13 1.767(2) . ?
S1 C14 1.803(2) . ?
S2 C27 1.772(2) . ?
S2 C28 1.803(3) . ?
N1 C7 1.303(3) . ?
N1 C8 1.432(3) . ?
N2 C21 1.297(3) . ?
N2 C22 1.422(3) . ?
O1 C1 1.294(3) . ?
O2 C15 1.302(3) . ?
C1 C2 1.426(3) . ?
C1 C6 1.427(3) . ?
C2 C3 1.370(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.399(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.368(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.419(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.435(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.379(3) . ?
C8 C13 1.404(3) . ?
C9 C10 1.386(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.388(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.389(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.393(3) . ?
C12 H12 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.415(3) . ?
C15 C20 1.424(3) . ?
C16 C17 1.374(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.395(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.369(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.415(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.436(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.393(3) . ?
C22 C27 1.401(3) . ?
C23 C24 1.383(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.386(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.385(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.389(3) . ?
C26 H26 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
Zn2 O3 1.9251(14) . ?
Zn2 O3 1.9251(14) 2 ?
Zn2 N3 2.0454(16) . ?
Zn2 N3 2.0454(16) 2 ?
N3 C35 1.298(3) . ?
N3 C36 1.429(3) . ?
O3 C29 1.299(3) . ?
S3 C41 1.767(2) . ?
S3 C42 1.803(2) . ?
C29 C30 1.421(3) . ?
C29 C34 1.426(3) . ?
C30 C31 1.370(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.392(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.372(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.412(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.440(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.394(3) . ?
C36 C41 1.402(3) . ?
C37 C38 1.386(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.383(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.384(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.394(3) . ?
C40 H40 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C51 C52 1.3900 . ?
C51 C56 1.3900 . ?
C51 C57 1.573(18) . ?
C52 C53 1.3900 . ?
C52 H52 0.9500 . ?
C53 C54 1.3900 . ?
C53 H53 0.9500 . ?
C54 C55 1.3900 . ?
C54 H54 0.9500 . ?
C55 C56 1.3900 . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C61 C62 1.3900 . ?
C61 C66 1.3900 . ?
C61 C67 1.513(17) . ?
C62 C63 1.3900 . ?
C62 H62 0.9500 . ?
C63 C64 1.3900 . ?
C63 H63 0.9500 . ?
C64 C65 1.3900 . ?
C64 H64 0.9500 . ?
C65 C66 1.3900 . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 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
O2 Zn1 O1 97.62(6) . . ?
O2 Zn1 N2 91.84(7) . . ?
O1 Zn1 N2 149.11(7) . . ?
O2 Zn1 N1 139.28(7) . . ?
O1 Zn1 N1 91.34(7) . . ?
N2 Zn1 N1 100.47(7) . . ?
C13 S1 C14 104.30(10) . . ?
C27 S2 C28 102.06(12) . . ?
C7 N1 C8 117.07(18) . . ?
C7 N1 Zn1 123.72(15) . . ?
C8 N1 Zn1 119.19(12) . . ?
C21 N2 C22 117.69(17) . . ?
C21 N2 Zn1 122.27(14) . . ?
C22 N2 Zn1 119.48(13) . . ?
C1 O1 Zn1 129.18(15) . . ?
C15 O2 Zn1 126.61(13) . . ?
O1 C1 C2 118.8(2) . . ?
O1 C1 C6 124.59(19) . . ?
C2 C1 C6 116.6(2) . . ?
C3 C2 C1 121.8(2) . . ?
C3 C2 H2 119.1 . . ?
C1 C2 H2 119.1 . . ?
C2 C3 C4 121.3(2) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C3 118.8(2) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C4 C5 C6 121.9(3) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C1 119.6(2) . . ?
C5 C6 C7 115.9(2) . . ?
C1 C6 C7 124.4(2) . . ?
N1 C7 C6 126.6(2) . . ?
N1 C7 H7 116.7 . . ?
C6 C7 H7 116.7 . . ?
C9 C8 C13 120.46(19) . . ?
C9 C8 N1 122.02(18) . . ?
C13 C8 N1 117.48(18) . . ?
C8 C9 C10 120.59(19) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C9 C10 C11 119.2(2) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
C10 C11 C12 120.9(2) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C11 C12 C13 119.89(19) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C12 C13 C8 118.95(19) . . ?
C12 C13 S1 125.13(16) . . ?
C8 C13 S1 115.76(15) . . ?
S1 C14 H14A 109.5 . . ?
S1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
S1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O2 C15 C16 119.4(2) . . ?
O2 C15 C20 124.3(2) . . ?
C16 C15 C20 116.31(19) . . ?
C17 C16 C15 122.2(2) . . ?
C17 C16 H16 118.9 . . ?
C15 C16 H16 118.9 . . ?
C16 C17 C18 121.2(2) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C19 C18 C17 118.3(2) . . ?
C19 C18 H18 120.8 . . ?
C17 C18 H18 120.8 . . ?
C18 C19 C20 122.1(2) . . ?
C18 C19 H19 119.0 . . ?
C20 C19 H19 119.0 . . ?
C19 C20 C15 119.8(2) . . ?
C19 C20 C21 116.01(19) . . ?
C15 C20 C21 124.15(19) . . ?
N2 C21 C20 127.18(19) . . ?
N2 C21 H21 116.4 . . ?
C20 C21 H21 116.4 . . ?
C23 C22 C27 119.46(19) . . ?
C23 C22 N2 121.62(18) . . ?
C27 C22 N2 118.78(18) . . ?
C24 C23 C22 120.4(2) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 119.8(2) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C26 C25 C24 120.5(2) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C27 120.0(2) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C22 119.74(19) . . ?
C26 C27 S2 122.62(16) . . ?
C22 C27 S2 117.60(16) . . ?
S2 C28 H28A 109.5 . . ?
S2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
S2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O3 Zn2 O3 97.03(9) . 2 ?
O3 Zn2 N3 94.70(6) . . ?
O3 Zn2 N3 140.88(7) 2 . ?
O3 Zn2 N3 140.88(7) . 2 ?
O3 Zn2 N3 94.70(6) 2 2 ?
N3 Zn2 N3 99.30(9) . 2 ?
C35 N3 C36 118.68(17) . . ?
C35 N3 Zn2 119.57(14) . . ?
C36 N3 Zn2 119.75(13) . . ?
C29 O3 Zn2 124.11(13) . . ?
C41 S3 C42 104.07(11) . . ?
O3 C29 C30 118.7(2) . . ?
O3 C29 C34 124.28(19) . . ?
C30 C29 C34 117.0(2) . . ?
C31 C30 C29 121.8(2) . . ?
C31 C30 H30 119.1 . . ?
C29 C30 H30 119.1 . . ?
C30 C31 C32 121.1(2) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 H31 119.5 . . ?
C33 C32 C31 118.9(2) . . ?
C33 C32 H32 120.6 . . ?
C31 C32 H32 120.6 . . ?
C32 C33 C34 121.9(2) . . ?
C32 C33 H33 119.0 . . ?
C34 C33 H33 119.0 . . ?
C33 C34 C29 119.3(2) . . ?
C33 C34 C35 115.9(2) . . ?
C29 C34 C35 124.76(19) . . ?
N3 C35 C34 127.58(19) . . ?
N3 C35 H35 116.2 . . ?
C34 C35 H35 116.2 . . ?
C37 C36 C41 119.26(19) . . ?
C37 C36 N3 120.85(19) . . ?
C41 C36 N3 119.61(18) . . ?
C38 C37 C36 120.5(2) . . ?
C38 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C39 C38 C37 119.9(2) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C39 C40 120.4(2) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
C39 C40 C41 120.2(2) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C40 C41 C36 119.71(19) . . ?
C40 C41 S3 122.74(16) . . ?
C36 C41 S3 117.51(15) . . ?
S3 C42 H42A 109.5 . . ?
S3 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
S3 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C52 C51 C56 120.0 . . ?
C52 C51 C57 123.7(17) . . ?
C56 C51 C57 116.3(17) . . ?
C53 C52 C51 120.0 . . ?
C53 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
C54 C53 C52 120.0 . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C55 C54 C53 120.0 . . ?
C55 C54 H54 120.0 . . ?
C53 C54 H54 120.0 . . ?
C54 C55 C56 120.0 . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C55 C56 C51 120.0 . . ?
C55 C56 H56 120.0 . . ?
C51 C56 H56 120.0 . . ?
C51 C57 H57A 109.5 . . ?
C51 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C51 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C62 C61 C66 120.0 . . ?
C62 C61 C67 122.3(17) . . ?
C66 C61 C67 117.7(17) . . ?
C61 C62 C63 120.0 . . ?
C61 C62 H62 120.0 . . ?
C63 C62 H62 120.0 . . ?
C64 C63 C62 120.0 . . ?
C64 C63 H63 120.0 . . ?
C62 C63 H63 120.0 . . ?
C65 C64 C63 120.0 . . ?
C65 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
C64 C65 C66 120.0 . . ?
C64 C65 H65 120.0 . . ?
C66 C65 H65 120.0 . . ?
C65 C66 C61 120.0 . . ?
C65 C66 H66 120.0 . . ?
C61 C66 H66 120.0 . . ?
C61 C67 H67A 109.5 . . ?
C61 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C61 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C1 C2 174.93(15) . . . . ?
Zn1 O1 C1 C6 -4.9(3) . . . . ?
O1 C1 C2 C3 -177.8(2) . . . . ?
C6 C1 C2 C3 2.1(3) . . . . ?
C1 C2 C3 C4 -0.8(4) . . . . ?
C2 C3 C4 C5 -0.8(4) . . . . ?
C3 C4 C5 C6 1.0(4) . . . . ?
C4 C5 C6 C1 0.4(3) . . . . ?
C4 C5 C6 C7 178.2(2) . . . . ?
O1 C1 C6 C5 177.9(2) . . . . ?
C2 C1 C6 C5 -1.9(3) . . . . ?
O1 C1 C6 C7 0.4(3) . . . . ?
C2 C1 C6 C7 -179.4(2) . . . . ?
C8 N1 C7 C6 -179.63(19) . . . . ?
Zn1 N1 C7 C6 -1.1(3) . . . . ?
C5 C6 C7 N1 -174.9(2) . . . . ?
C1 C6 C7 N1 2.7(3) . . . . ?
C7 N1 C8 C9 57.6(3) . . . . ?
Zn1 N1 C8 C9 -121.04(18) . . . . ?
C7 N1 C8 C13 -124.7(2) . . . . ?
Zn1 N1 C8 C13 56.7(2) . . . . ?
C13 C8 C9 C10 -0.2(3) . . . . ?
N1 C8 C9 C10 177.50(19) . . . . ?
C8 C9 C10 C11 -0.7(3) . . . . ?
C9 C10 C11 C12 0.9(3) . . . . ?
C10 C11 C12 C13 -0.3(3) . . . . ?
C11 C12 C13 C8 -0.6(3) . . . . ?
C11 C12 C13 S1 174.57(16) . . . . ?
C9 C8 C13 C12 0.9(3) . . . . ?
N1 C8 C13 C12 -176.94(17) . . . . ?
C9 C8 C13 S1 -174.79(16) . . . . ?
N1 C8 C13 S1 7.4(2) . . . . ?
C14 S1 C13 C12 28.0(2) . . . . ?
C14 S1 C13 C8 -156.61(15) . . . . ?
Zn1 O2 C15 C16 -159.99(17) . . . . ?
Zn1 O2 C15 C20 21.1(3) . . . . ?
O2 C15 C16 C17 -176.8(2) . . . . ?
C20 C15 C16 C17 2.2(3) . . . . ?
C15 C16 C17 C18 -0.2(4) . . . . ?
C16 C17 C18 C19 -1.1(3) . . . . ?
C17 C18 C19 C20 0.3(3) . . . . ?
C18 C19 C20 C15 1.7(3) . . . . ?
C18 C19 C20 C21 -177.48(19) . . . . ?
O2 C15 C20 C19 176.1(2) . . . . ?
C16 C15 C20 C19 -2.9(3) . . . . ?
O2 C15 C20 C21 -4.8(3) . . . . ?
C16 C15 C20 C21 176.3(2) . . . . ?
C22 N2 C21 C20 -174.10(18) . . . . ?
Zn1 N2 C21 C20 -2.8(3) . . . . ?
C19 C20 C21 N2 174.57(19) . . . . ?
C15 C20 C21 N2 -4.6(3) . . . . ?
C21 N2 C22 C23 39.6(3) . . . . ?
Zn1 N2 C22 C23 -131.98(17) . . . . ?
C21 N2 C22 C27 -144.72(19) . . . . ?
Zn1 N2 C22 C27 43.7(2) . . . . ?
C27 C22 C23 C24 -0.8(3) . . . . ?
N2 C22 C23 C24 174.84(19) . . . . ?
C22 C23 C24 C25 -0.9(3) . . . . ?
C23 C24 C25 C26 2.3(3) . . . . ?
C24 C25 C26 C27 -2.0(3) . . . . ?
C25 C26 C27 C22 0.2(3) . . . . ?
C25 C26 C27 S2 178.08(17) . . . . ?
C23 C22 C27 C26 1.2(3) . . . . ?
N2 C22 C27 C26 -174.61(18) . . . . ?
C23 C22 C27 S2 -176.80(15) . . . . ?
N2 C22 C27 S2 7.4(2) . . . . ?
C28 S2 C27 C26 45.3(2) . . . . ?
C28 S2 C27 C22 -136.81(17) . . . . ?
Zn2 O3 C29 C30 -158.64(15) . . . . ?
Zn2 O3 C29 C34 22.6(3) . . . . ?
O3 C29 C30 C31 -179.6(2) . . . . ?
C34 C29 C30 C31 -0.8(3) . . . . ?
C29 C30 C31 C32 1.7(4) . . . . ?
C30 C31 C32 C33 -0.7(4) . . . . ?
C31 C32 C33 C34 -1.1(4) . . . . ?
C32 C33 C34 C29 2.0(3) . . . . ?
C32 C33 C34 C35 -175.6(2) . . . . ?
O3 C29 C34 C33 177.78(19) . . . . ?
C30 C29 C34 C33 -1.0(3) . . . . ?
O3 C29 C34 C35 -4.8(3) . . . . ?
C30 C29 C34 C35 176.41(19) . . . . ?
C36 N3 C35 C34 -170.04(19) . . . . ?
Zn2 N3 C35 C34 -6.2(3) . . . . ?
C33 C34 C35 N3 173.8(2) . . . . ?
C29 C34 C35 N3 -3.6(3) . . . . ?
C35 N3 C36 C37 41.1(3) . . . . ?
Zn2 N3 C36 C37 -122.72(17) . . . . ?
C35 N3 C36 C41 -145.07(19) . . . . ?
Zn2 N3 C36 C41 51.1(2) . . . . ?
C41 C36 C37 C38 -1.6(3) . . . . ?
N3 C36 C37 C38 172.22(18) . . . . ?
C36 C37 C38 C39 0.6(3) . . . . ?
C37 C38 C39 C40 0.7(3) . . . . ?
C38 C39 C40 C41 -1.1(3) . . . . ?
C39 C40 C41 C36 0.1(3) . . . . ?
C39 C40 C41 S3 177.69(16) . . . . ?
C37 C36 C41 C40 1.2(3) . . . . ?
N3 C36 C41 C40 -172.68(17) . . . . ?
C37 C36 C41 S3 -176.48(15) . . . . ?
N3 C36 C41 S3 9.6(2) . . . . ?
C42 S3 C41 C40 22.7(2) . . . . ?
C42 S3 C41 C36 -159.68(16) . . . . ?
C56 C51 C52 C53 0.0 . . . . ?
C57 C51 C52 C53 -179(2) . . . . ?
C51 C52 C53 C54 0.0 . . . . ?
C52 C53 C54 C55 0.0 . . . . ?
C53 C54 C55 C56 0.0 . . . . ?
C54 C55 C56 C51 0.0 . . . . ?
C52 C51 C56 C55 0.0 . . . . ?
C57 C51 C56 C55 179.4(19) . . . . ?
C66 C61 C62 C63 0.0 . . . . ?
C67 C61 C62 C63 180(2) . . . . ?
C61 C62 C63 C64 0.0 . . . . ?
C62 C63 C64 C65 0.0 . . . . ?
C63 C64 C65 C66 0.0 . . . . ?
C64 C65 C66 C61 0.0 . . . . ?
C62 C61 C66 C65 0.0 . . . . ?
C67 C61 C66 C65 -180(2) . . . . ?

_refine_diff_density_max         0.748
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.073

####################################################################### 
# 
# 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_Zn(9)_2
_database_code_depnum_ccdc_archive 'CCDC 2121327'
loop_
_audit_author_name
_audit_author_address
'Matthew Jones'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2021-11-10 deposited with the CCDC.	2021-12-17 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         'C56 H28 Cl8 F12 N4 O4 S4 Zn2, C7 H8'
_chemical_formula_sum            'C63 H36 Cl8 F12 N4 O4 S4 Zn2'
_chemical_formula_weight         1683.54

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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.6757(2)
_cell_length_b                   13.2778(3)
_cell_length_c                   21.3664(4)
_cell_angle_alpha                100.5900(14)
_cell_angle_beta                 97.3928(13)
_cell_angle_gamma                103.1820(16)
_cell_volume                     3386.58(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    19030
_cell_measurement_theta_min      4.3620
_cell_measurement_theta_max      73.1660

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_F_000             1684
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.213
_exptl_crystal_size_mid          0.183
_exptl_crystal_size_min          0.119
_exptl_absorpt_coefficient_mu    5.667
_shelx_estimated_absorpt_T_min   0.378
_shelx_estimated_absorpt_T_max   0.552
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -5 12 0.0763
-1 5 -12 0.0763
1 7 4 0.0834
1 0 13 0.0450
-8 0 0 0.0948
2 0 -13 0.0624
8 -1 -7 0.0729
-6 1 11 0.0809
-6 0 -6 0.0971
-3 7 4 0.0941
3 -7 -5 0.0908
4 -8 1 0.1007
-4 3 -12 0.0761
1 -4 -10 0.0882
0 2 -14 0.0571
4 5 -10 0.0793
-2 -4 13 0.0764
0 -8 1 0.0759
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.3326 -5.3664 12.0306 -0.6628 -0.0517 -0.7470
-1.3326 5.3664 -12.0306 0.6628 0.0517 0.7470
1.4494 6.8151 3.6764 0.8078 0.0647 -0.5859
0.5401 0.2886 13.1009 -0.0254 -0.1855 -0.9823
-7.9542 0.4802 -0.3353 -0.1162 -0.8909 0.4391
1.9102 -0.4481 -13.4654 0.0624 0.4687 0.8811
7.5203 -0.6379 -7.1684 0.1290 0.9831 0.1300
-5.5622 0.6187 11.2830 -0.1106 -0.8396 -0.5318
-6.3947 0.2372 -6.3319 -0.0780 -0.6022 0.7945
-3.2413 7.4925 4.3299 0.7807 -0.4783 -0.4022
3.0214 -7.2979 -4.9976 -0.7591 0.4652 0.4553
4.4871 -8.0962 0.9798 -0.8527 0.5218 -0.0260
-3.5695 2.9094 -11.6007 0.3245 -0.1974 0.9251
0.6407 -4.4742 -10.0277 -0.4542 0.2791 0.8461
-0.0143 1.8306 -13.7507 0.2880 0.2476 0.9251
4.1565 5.0230 -9.5236 0.7293 0.6240 0.2807
-2.4809 -3.9409 12.7172 -0.5835 -0.4999 -0.6400
0.1077 -8.3468 1.2595 -0.9793 0.0248 0.2007
_exptl_absorpt_correction_T_min  0.701
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.796
_oxdiff_exptl_absorpt_empirical_full_max 1.422
_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                   '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            27407
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.505
_diffrn_reflns_theta_max         73.239
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13330
_reflns_number_gt                12505
_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 1.171.41.112a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_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          
;
the asymmetric unit contains two molecules of toluene which are both 
lying on an inversion centre and have been refined with 50% occupation. 
The toluene molecule comprising of atoms C71-C77 is potentially disordered.
However, this disorder could not be resolved. 
Therefore all atoms within this molecule have been refined with equal ADP. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0387P)²+2.2324P] 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         13330
_refine_ls_number_parameters     879
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0298
_refine_ls_wR_factor_ref         0.0792
_refine_ls_wR_factor_gt          0.0775
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.025
_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 0.69821(2) 0.56168(2) 0.77606(2) 0.01571(6) Uani 1 1 d . . . . .
Zn2 Zn 0.82916(2) 0.40128(2) 0.71395(2) 0.01724(6) Uani 1 1 d . . . . .
Cl1 Cl 0.30591(4) 0.47412(4) 0.70524(3) 0.03129(10) Uani 1 1 d . . . . .
Cl2 Cl 0.31666(4) 0.88562(5) 0.72019(3) 0.04103(13) Uani 1 1 d . . . . .
Cl3 Cl 1.07647(4) 0.59256(5) 0.76623(2) 0.03210(11) Uani 1 1 d . . . . .
Cl4 Cl 1.18149(4) 0.66733(5) 1.02429(2) 0.03875(12) Uani 1 1 d . . . . .
Cl5 Cl 0.61272(4) 0.59986(3) 0.61191(2) 0.02355(9) Uani 1 1 d . . . . .
Cl6 Cl 0.28178(5) 0.25065(5) 0.51238(3) 0.04542(14) Uani 1 1 d . . . . .
Cl7 Cl 1.25360(5) 0.11249(5) 0.68531(3) 0.04950(15) Uani 1 1 d . . . . .
Cl8 Cl 1.09061(4) 0.32745(5) 0.87117(2) 0.03601(11) Uani 1 1 d . . . . .
S1 S 0.85395(5) 0.80698(4) 0.93294(3) 0.03765(12) Uani 1 1 d . . . . .
S2 S 0.49069(4) 0.35412(4) 0.79603(2) 0.02457(9) Uani 1 1 d . . . . .
S3 S 0.88424(4) 0.57634(4) 0.61974(2) 0.02144(9) Uani 1 1 d . . . . .
S4 S 0.71248(5) 0.05779(4) 0.61399(2) 0.03442(12) Uani 1 1 d . . . . .
F1 F 0.72726(15) 0.93013(16) 0.90420(8) 0.0633(5) Uani 1 1 d . . . . .
F2 F 0.76930(17) 0.92883(16) 1.00500(8) 0.0646(5) Uani 1 1 d . . . . .
F3 F 0.88670(16) 1.01428(12) 0.95655(8) 0.0563(4) Uani 1 1 d . . . . .
F4 F 0.58952(11) 0.27997(11) 0.88697(6) 0.0386(3) Uani 1 1 d . . . . .
F5 F 0.50613(12) 0.16630(10) 0.79873(7) 0.0407(3) Uani 1 1 d . . . . .
F6 F 0.41404(11) 0.22452(11) 0.86924(7) 0.0402(3) Uani 1 1 d . . . . .
F7 F 1.06907(10) 0.52769(11) 0.59949(7) 0.0360(3) Uani 1 1 d . . . . .
F8 F 1.01053(11) 0.61544(11) 0.53400(6) 0.0367(3) Uani 1 1 d . . . . .
F9 F 1.07906(10) 0.69343(10) 0.63351(6) 0.0353(3) Uani 1 1 d . . . . .
F10 F 0.51473(15) -0.02678(14) 0.63494(9) 0.0639(5) Uani 1 1 d . . . . .
F11 F 0.61592(18) -0.13404(12) 0.62484(9) 0.0656(5) Uani 1 1 d . . . . .
F12 F 0.55184(18) -0.08321(14) 0.54131(8) 0.0686(5) Uani 1 1 d . . . . .
N1 N 0.74291(12) 0.72379(12) 0.78782(7) 0.0201(3) Uani 1 1 d . . . . .
N2 N 0.69001(12) 0.53287(12) 0.87032(7) 0.0192(3) Uani 1 1 d . . . . .
N3 N 0.87947(13) 0.34998(12) 0.62854(7) 0.0200(3) Uani 1 1 d . . . . .
N4 N 0.70355(13) 0.26195(12) 0.71073(7) 0.0204(3) Uani 1 1 d . . . . .
O1 O 0.54159(10) 0.55313(10) 0.75261(6) 0.0192(2) Uani 1 1 d . . . . .
O2 O 0.84812(10) 0.53119(10) 0.78737(5) 0.0182(2) Uani 1 1 d . . . . .
O3 O 0.94799(11) 0.36182(11) 0.76434(6) 0.0238(3) Uani 1 1 d . . . . .
O4 O 0.70108(10) 0.46442(9) 0.68801(5) 0.0173(2) Uani 1 1 d . . . . .
C1 C 0.49614(14) 0.62911(14) 0.74647(8) 0.0182(3) Uani 1 1 d . . . . .
C2 C 0.38017(15) 0.60599(15) 0.72419(8) 0.0215(3) Uani 1 1 d . . . . .
C3 C 0.32638(15) 0.68283(17) 0.71629(9) 0.0260(4) Uani 1 1 d . . . . .
H3 H 0.249049 0.663876 0.701509 0.031 Uiso 1 1 calc R U . . .
C4 C 0.38578(17) 0.78858(17) 0.73008(10) 0.0283(4) Uani 1 1 d . . . . .
C5 C 0.49747(17) 0.81662(16) 0.75070(10) 0.0270(4) Uani 1 1 d . . . . .
H5 H 0.537235 0.889064 0.759600 0.032 Uiso 1 1 calc R U . . .
C6 C 0.55386(15) 0.73813(15) 0.75879(9) 0.0218(3) Uani 1 1 d . . . . .
C7 C 0.67163(15) 0.77699(14) 0.77695(9) 0.0232(4) Uani 1 1 d . . . . .
H7 H 0.700536 0.851073 0.781510 0.028 Uiso 1 1 calc R U . . .
C8 C 0.85639(15) 0.78290(14) 0.80102(10) 0.0237(4) Uani 1 1 d . . . . .
C9 C 0.90978(17) 0.79685(16) 0.74965(11) 0.0316(4) Uani 1 1 d . . . . .
H9 H 0.870809 0.768062 0.706646 0.038 Uiso 1 1 calc R U . . .
C10 C 1.01986(19) 0.85250(19) 0.76009(13) 0.0421(6) Uani 1 1 d . . . . .
H10 H 1.055320 0.862536 0.724319 0.051 Uiso 1 1 calc R U . . .
C11 C 1.07777(19) 0.8933(2) 0.82248(15) 0.0468(6) Uani 1 1 d . . . . .
H11 H 1.153112 0.931027 0.829669 0.056 Uiso 1 1 calc R U . . .
C12 C 1.02614(19) 0.87901(19) 0.87388(13) 0.0404(5) Uani 1 1 d . . . . .
H12 H 1.066331 0.906424 0.916705 0.048 Uiso 1 1 calc R U . . .
C13 C 0.91511(17) 0.82465(16) 0.86411(10) 0.0286(4) Uani 1 1 d . . . . .
C14 C 0.8072(2) 0.9253(2) 0.94938(11) 0.0443(6) Uani 1 1 d . . . . .
C15 C 0.92129(14) 0.56124(13) 0.84121(8) 0.0177(3) Uani 1 1 d . . . . .
C16 C 1.03485(15) 0.59245(15) 0.83988(8) 0.0210(3) Uani 1 1 d . . . . .
C17 C 1.11386(15) 0.62446(15) 0.89517(9) 0.0245(4) Uani 1 1 d . . . . .
H17 H 1.189759 0.645116 0.892602 0.029 Uiso 1 1 calc R U . . .
C18 C 1.08078(16) 0.62604(16) 0.95474(9) 0.0261(4) Uani 1 1 d . . . . .
C19 C 0.97142(17) 0.59712(17) 0.95920(9) 0.0271(4) Uani 1 1 d . . . . .
H19 H 0.950404 0.598141 1.000371 0.033 Uiso 1 1 calc R U . . .
C20 C 0.89018(15) 0.56589(15) 0.90274(8) 0.0208(3) Uani 1 1 d . . . . .
C21 C 0.77662(15) 0.54587(15) 0.91285(8) 0.0222(4) Uani 1 1 d . . . . .
H21 H 0.765043 0.541948 0.955487 0.027 Uiso 1 1 calc R U . . .
C22 C 0.58904(15) 0.53238(15) 0.89363(8) 0.0212(3) Uani 1 1 d . . . . .
C23 C 0.58526(17) 0.61268(17) 0.94480(9) 0.0275(4) Uani 1 1 d . . . . .
H23 H 0.650979 0.664726 0.966056 0.033 Uiso 1 1 calc R U . . .
C24 C 0.48629(19) 0.61726(18) 0.96497(10) 0.0329(4) Uani 1 1 d . . . . .
H24 H 0.484771 0.671818 1.000238 0.040 Uiso 1 1 calc R U . . .
C25 C 0.38970(18) 0.54250(19) 0.93381(10) 0.0332(4) Uani 1 1 d . . . . .
H25 H 0.321915 0.545826 0.947466 0.040 Uiso 1 1 calc R U . . .
C26 C 0.39269(17) 0.46255(18) 0.88241(10) 0.0294(4) Uani 1 1 d . . . . .
H26 H 0.326535 0.411534 0.860703 0.035 Uiso 1 1 calc R U . . .
C27 C 0.49130(16) 0.45682(15) 0.86267(9) 0.0229(4) Uani 1 1 d . . . . .
C28 C 0.50044(17) 0.25284(17) 0.84012(10) 0.0290(4) Uani 1 1 d . . . . .
C29 C 1.01410(15) 0.30849(14) 0.74401(9) 0.0209(3) Uani 1 1 d . . . . .
C30 C 1.08975(16) 0.28154(15) 0.78955(9) 0.0250(4) Uani 1 1 d . . . . .
C31 C 1.16121(17) 0.22244(16) 0.77177(11) 0.0298(4) Uani 1 1 d . . . . .
H31 H 1.209270 0.205243 0.803707 0.036 Uiso 1 1 calc R U . . .
C32 C 1.16231(17) 0.18799(16) 0.70625(11) 0.0318(4) Uani 1 1 d . . . . .
C33 C 1.09414(17) 0.21249(16) 0.65978(10) 0.0296(4) Uani 1 1 d . . . . .
H33 H 1.096943 0.189068 0.615396 0.035 Uiso 1 1 calc R U . . .
C34 C 1.01921(15) 0.27269(14) 0.67738(9) 0.0226(4) Uani 1 1 d . . . . .
C35 C 0.95293(16) 0.29649(15) 0.62481(9) 0.0237(4) Uani 1 1 d . . . . .
H35 H 0.964444 0.269876 0.582523 0.028 Uiso 1 1 calc R U . . .
C36 C 0.82134(15) 0.36037(15) 0.56924(8) 0.0213(3) Uani 1 1 d . . . . .
C37 C 0.76556(17) 0.27094(16) 0.52122(9) 0.0287(4) Uani 1 1 d . . . . .
H37 H 0.768294 0.202386 0.527231 0.034 Uiso 1 1 calc R U . . .
C38 C 0.70602(18) 0.28170(18) 0.46465(10) 0.0337(5) Uani 1 1 d . . . . .
H38 H 0.667965 0.220362 0.432261 0.040 Uiso 1 1 calc R U . . .
C39 C 0.70173(17) 0.38070(19) 0.45513(9) 0.0310(4) Uani 1 1 d . . . . .
H39 H 0.660658 0.387519 0.416389 0.037 Uiso 1 1 calc R U . . .
C40 C 0.75766(15) 0.47054(17) 0.50239(9) 0.0256(4) Uani 1 1 d . . . . .
H40 H 0.755545 0.538921 0.495766 0.031 Uiso 1 1 calc R U . . .
C41 C 0.81681(14) 0.46024(15) 0.55945(8) 0.0207(3) Uani 1 1 d . . . . .
C42 C 1.01572(16) 0.60270(16) 0.59471(9) 0.0258(4) Uani 1 1 d . . . . .
C43 C 0.60898(14) 0.41307(14) 0.64701(8) 0.0178(3) Uani 1 1 d . . . . .
C44 C 0.55481(15) 0.46668(14) 0.60731(8) 0.0199(3) Uani 1 1 d . . . . .
C45 C 0.45715(16) 0.41735(16) 0.56536(9) 0.0252(4) Uani 1 1 d . . . . .
H45 H 0.423350 0.455315 0.538734 0.030 Uiso 1 1 calc R U . . .
C46 C 0.40876(16) 0.31141(18) 0.56250(9) 0.0291(4) Uani 1 1 d . . . . .
C47 C 0.45781(16) 0.25483(16) 0.59948(9) 0.0271(4) Uani 1 1 d . . . . .
H47 H 0.423568 0.182308 0.596919 0.032 Uiso 1 1 calc R U . . .
C48 C 0.55909(15) 0.30453(15) 0.64126(8) 0.0211(3) Uani 1 1 d . . . . .
C49 C 0.60610(15) 0.23711(14) 0.67677(8) 0.0221(3) Uani 1 1 d . . . . .
H49 H 0.560837 0.168462 0.674753 0.026 Uiso 1 1 calc R U . . .
C50 C 0.74141(16) 0.18293(15) 0.73745(9) 0.0233(4) Uani 1 1 d . . . . .
C51 C 0.78051(17) 0.20701(16) 0.80402(10) 0.0279(4) Uani 1 1 d . . . . .
H51 H 0.771493 0.269416 0.830238 0.034 Uiso 1 1 calc R U . . .
C52 C 0.83200(19) 0.14133(17) 0.83213(10) 0.0331(4) Uani 1 1 d . . . . .
H52 H 0.855620 0.157157 0.877686 0.040 Uiso 1 1 calc R U . . .
C53 C 0.8495(2) 0.05199(17) 0.79398(11) 0.0359(5) Uani 1 1 d . . . . .
H53 H 0.887482 0.008245 0.813188 0.043 Uiso 1 1 calc R U . . .
C54 C 0.8113(2) 0.02700(17) 0.72804(12) 0.0357(5) Uani 1 1 d . . . . .
H54 H 0.823782 -0.033777 0.701932 0.043 Uiso 1 1 calc R U . . .
C55 C 0.75452(17) 0.09051(16) 0.69941(9) 0.0270(4) Uani 1 1 d . . . . .
C56 C 0.5933(3) -0.0515(2) 0.60432(12) 0.0470(6) Uani 1 1 d . . . . .
C61 C 0.0005(6) 0.0349(4) 0.4804(2) 0.072(2) Uani 0.5 1 d G . P A -1
C62 C 0.1011(5) 0.0103(5) 0.4923(3) 0.113(7) Uani 0.5 1 d G . P A -1
H62 H 0.157574 0.033861 0.469103 0.136 Uiso 0.5 1 calc R U P A -1
C63 C 0.1189(4) -0.0487(5) 0.5382(4) 0.124(5) Uani 0.5 1 d G . P A -1
H63 H 0.187639 -0.065496 0.546326 0.149 Uiso 0.5 1 calc R U P A -1
C64 C 0.0362(6) -0.0832(4) 0.5721(3) 0.076(3) Uani 0.5 1 d G . P A -1
H64 H 0.048454 -0.123491 0.603454 0.091 Uiso 0.5 1 calc R U P A -1
C65 C -0.0643(5) -0.0586(4) 0.5602(2) 0.068(2) Uani 0.5 1 d G . P A -1
H65 H -0.120797 -0.082129 0.583360 0.082 Uiso 0.5 1 calc R U P A -1
C66 C -0.0822(4) 0.0004(4) 0.5143(3) 0.065(3) Uani 0.5 1 d G . P A -1
H66 H -0.150864 0.017228 0.506138 0.078 Uiso 0.5 1 calc R U P A -1
C67 C -0.0037(13) 0.1063(10) 0.4341(8) 0.146(8) Uani 0.5 1 d . . P A -1
H67A H -0.080551 0.104711 0.419011 0.219 Uiso 0.5 1 calc R U P A -1
H67B H 0.029431 0.082105 0.397055 0.219 Uiso 0.5 1 calc R U P A -1
H67C H 0.037183 0.178907 0.455945 0.219 Uiso 0.5 1 calc R U P A -1
C71 C 1.5222(11) 1.0301(10) 1.0210(4) 0.154(2) Uani 0.5 1 d DG . P B -1
C72 C 1.5248(10) 1.0529(9) 0.9602(5) 0.154(2) Uani 0.5 1 d G . P B -1
H72 H 1.574343 1.115502 0.955589 0.185 Uiso 0.5 1 calc R U P B -1
C73 C 1.4548(10) 0.9843(9) 0.9062(4) 0.154(2) Uani 0.5 1 d G . P B -1
H73 H 1.456557 0.999856 0.864618 0.185 Uiso 0.5 1 calc R U P B -1
C74 C 1.3823(10) 0.8927(9) 0.9129(4) 0.154(2) Uani 0.5 1 d G . P B -1
H74 H 1.334474 0.845777 0.876013 0.185 Uiso 0.5 1 calc R U P B -1
C75 C 1.3797(9) 0.8699(8) 0.9738(5) 0.154(2) Uani 0.5 1 d G . P B -1
H75 H 1.330175 0.807342 0.978380 0.185 Uiso 0.5 1 calc R U P B -1
C76 C 1.4497(10) 0.9386(10) 1.0278(4) 0.154(2) Uani 0.5 1 d G . P B -1
H76 H 1.447961 0.922987 1.069353 0.185 Uiso 0.5 1 calc R U P B -1
C77 C 1.6016(14) 1.1213(12) 1.0838(6) 0.154(2) Uani 0.5 1 d D . P B -1
H77A H 1.587799 1.099839 1.124089 0.231 Uiso 0.5 1 calc R U P B -1
H77B H 1.584476 1.189657 1.083690 0.231 Uiso 0.5 1 calc R U P B -1
H77C H 1.679189 1.128143 1.080444 0.231 Uiso 0.5 1 calc R U P B -1


_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 1.9559(12) . ?
Zn1 O2 2.0253(12) . ?
Zn1 N1 2.0557(15) . ?
Zn1 O4 2.0867(12) . ?
Zn1 N2 2.1288(15) . ?
Zn2 O3 1.9628(13) . ?
Zn2 O4 2.0508(12) . ?
Zn2 O2 2.0526(12) . ?
Zn2 N3 2.0596(15) . ?
Zn2 N4 2.1316(16) . ?
Cl1 C2 1.7336(19) . ?
Cl2 C4 1.7435(19) . ?
Cl3 C16 1.7231(18) . ?
Cl4 C18 1.7412(18) . ?
Cl5 C44 1.7323(19) . ?
Cl6 C46 1.7421(19) . ?
Cl7 C32 1.744(2) . ?
Cl8 C30 1.736(2) . ?
S1 C13 1.777(2) . ?
S1 C14 1.794(3) . ?
S2 C27 1.7793(19) . ?
S2 C28 1.795(2) . ?
S3 C41 1.7753(18) . ?
S3 C42 1.794(2) . ?
S4 C55 1.777(2) . ?
S4 C56 1.800(3) . ?
F1 C14 1.328(3) . ?
F2 C14 1.335(3) . ?
F3 C14 1.336(3) . ?
F4 C28 1.341(2) . ?
F5 C28 1.337(3) . ?
F6 C28 1.342(3) . ?
F7 C42 1.337(2) . ?
F8 C42 1.334(2) . ?
F9 C42 1.343(2) . ?
F10 C56 1.329(3) . ?
F11 C56 1.328(3) . ?
F12 C56 1.332(3) . ?
N1 C7 1.291(2) . ?
N1 C8 1.437(2) . ?
N2 C21 1.288(2) . ?
N2 C22 1.431(2) . ?
N3 C35 1.295(2) . ?
N3 C36 1.427(2) . ?
N4 C49 1.287(2) . ?
N4 C50 1.427(2) . ?
O1 C1 1.289(2) . ?
O2 C15 1.316(2) . ?
O3 C29 1.282(2) . ?
O4 C43 1.323(2) . ?
C1 C6 1.424(3) . ?
C1 C2 1.429(2) . ?
C2 C3 1.373(3) . ?
C3 C4 1.391(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.370(3) . ?
C5 C6 1.415(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.439(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.380(3) . ?
C8 C13 1.399(3) . ?
C9 C10 1.390(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.382(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.369(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.397(3) . ?
C12 H12 0.9500 . ?
C15 C16 1.410(3) . ?
C15 C20 1.415(2) . ?
C16 C17 1.377(3) . ?
C17 C18 1.388(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.372(3) . ?
C19 C20 1.411(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.455(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.394(3) . ?
C22 C27 1.399(3) . ?
C23 C24 1.388(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.386(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.391(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.383(3) . ?
C26 H26 0.9500 . ?
C29 C30 1.428(3) . ?
C29 C34 1.430(3) . ?
C30 C31 1.372(3) . ?
C31 C32 1.394(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.365(3) . ?
C33 C34 1.418(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.441(3) . ?
C35 H35 0.9500 . ?
C36 C41 1.393(3) . ?
C36 C37 1.395(3) . ?
C37 C38 1.389(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.379(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.390(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.393(3) . ?
C40 H40 0.9500 . ?
C43 C48 1.411(3) . ?
C43 C44 1.412(2) . ?
C44 C45 1.376(3) . ?
C45 C46 1.387(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.371(3) . ?
C47 C48 1.408(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.452(3) . ?
C49 H49 0.9500 . ?
C50 C51 1.397(3) . ?
C50 C55 1.398(3) . ?
C51 C52 1.378(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.390(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.382(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.399(3) . ?
C54 H54 0.9500 . ?
C61 C62 1.3900 . ?
C61 C66 1.3900 . ?
C61 C67 1.494(13) . ?
C62 C63 1.3900 . ?
C62 H62 0.9500 . ?
C63 C64 1.3900 . ?
C63 H63 0.9500 . ?
C64 C65 1.3900 . ?
C64 H64 0.9500 . ?
C65 C66 1.3900 . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C71 C72 1.3900 . ?
C71 C76 1.3900 . ?
C71 C77 1.666(9) . ?
C72 C73 1.3900 . ?
C72 H72 0.9500 . ?
C73 C74 1.3900 . ?
C73 H73 0.9500 . ?
C74 C75 1.3900 . ?
C74 H74 0.9500 . ?
C75 C76 1.3900 . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 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 O2 165.19(5) . . ?
O1 Zn1 N1 92.87(6) . . ?
O2 Zn1 N1 100.66(6) . . ?
O1 Zn1 O4 92.85(5) . . ?
O2 Zn1 O4 75.25(5) . . ?
N1 Zn1 O4 119.97(6) . . ?
O1 Zn1 N2 95.80(5) . . ?
O2 Zn1 N2 86.31(5) . . ?
N1 Zn1 N2 105.89(6) . . ?
O4 Zn1 N2 132.75(5) . . ?
O3 Zn2 O4 163.05(5) . . ?
O3 Zn2 O2 89.21(5) . . ?
O4 Zn2 O2 75.45(5) . . ?
O3 Zn2 N3 91.60(6) . . ?
O4 Zn2 N3 104.99(5) . . ?
O2 Zn2 N3 143.43(6) . . ?
O3 Zn2 N4 96.37(6) . . ?
O4 Zn2 N4 84.94(5) . . ?
O2 Zn2 N4 118.32(5) . . ?
N3 Zn2 N4 97.92(6) . . ?
C13 S1 C14 100.67(11) . . ?
C27 S2 C28 97.83(9) . . ?
C41 S3 C42 98.53(8) . . ?
C55 S4 C56 101.07(11) . . ?
C7 N1 C8 115.83(16) . . ?
C7 N1 Zn1 122.04(13) . . ?
C8 N1 Zn1 121.73(11) . . ?
C21 N2 C22 117.00(15) . . ?
C21 N2 Zn1 122.60(13) . . ?
C22 N2 Zn1 117.41(11) . . ?
C35 N3 C36 117.40(15) . . ?
C35 N3 Zn2 122.87(12) . . ?
C36 N3 Zn2 119.16(11) . . ?
C49 N4 C50 118.99(16) . . ?
C49 N4 Zn2 125.05(13) . . ?
C50 N4 Zn2 114.50(12) . . ?
C1 O1 Zn1 128.13(12) . . ?
C15 O2 Zn1 125.56(10) . . ?
C15 O2 Zn2 127.04(10) . . ?
Zn1 O2 Zn2 103.05(5) . . ?
C29 O3 Zn2 128.76(12) . . ?
C43 O4 Zn2 125.61(11) . . ?
C43 O4 Zn1 121.10(10) . . ?
Zn2 O4 Zn1 100.99(5) . . ?
O1 C1 C6 124.68(16) . . ?
O1 C1 C2 119.91(17) . . ?
C6 C1 C2 115.39(16) . . ?
C3 C2 C1 123.04(18) . . ?
C3 C2 Cl1 119.27(15) . . ?
C1 C2 Cl1 117.68(14) . . ?
C2 C3 C4 119.60(18) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 120.65(18) . . ?
C5 C4 Cl2 120.09(17) . . ?
C3 C4 Cl2 119.26(15) . . ?
C4 C5 C6 120.27(19) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C1 121.03(17) . . ?
C5 C6 C7 114.87(17) . . ?
C1 C6 C7 124.04(16) . . ?
N1 C7 C6 128.13(17) . . ?
N1 C7 H7 115.9 . . ?
C6 C7 H7 115.9 . . ?
C9 C8 C13 119.00(19) . . ?
C9 C8 N1 118.77(17) . . ?
C13 C8 N1 122.21(18) . . ?
C8 C9 C10 120.8(2) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C11 C10 C9 120.1(2) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C12 C11 C10 119.7(2) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C13 120.8(2) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C12 C13 C8 119.6(2) . . ?
C12 C13 S1 118.45(17) . . ?
C8 C13 S1 121.95(16) . . ?
F1 C14 F2 108.0(2) . . ?
F1 C14 F3 105.8(2) . . ?
F2 C14 F3 107.4(2) . . ?
F1 C14 S1 114.30(17) . . ?
F2 C14 S1 107.49(19) . . ?
F3 C14 S1 113.6(2) . . ?
O2 C15 C16 120.95(16) . . ?
O2 C15 C20 121.98(16) . . ?
C16 C15 C20 117.05(16) . . ?
C17 C16 C15 122.64(17) . . ?
C17 C16 Cl3 118.62(15) . . ?
C15 C16 Cl3 118.73(13) . . ?
C16 C17 C18 118.90(18) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 H17 120.5 . . ?
C19 C18 C17 121.18(17) . . ?
C19 C18 Cl4 120.39(15) . . ?
C17 C18 Cl4 118.43(15) . . ?
C18 C19 C20 120.08(17) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C15 120.11(17) . . ?
C19 C20 C21 115.90(16) . . ?
C15 C20 C21 123.90(16) . . ?
N2 C21 C20 127.13(16) . . ?
N2 C21 H21 116.4 . . ?
C20 C21 H21 116.4 . . ?
C23 C22 C27 118.88(17) . . ?
C23 C22 N2 119.99(17) . . ?
C27 C22 N2 120.95(16) . . ?
C24 C23 C22 120.6(2) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C25 C24 C23 120.21(19) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 119.55(18) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C27 C26 C25 120.5(2) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C26 C27 C22 120.32(18) . . ?
C26 C27 S2 118.81(15) . . ?
C22 C27 S2 120.85(14) . . ?
F5 C28 F4 107.48(17) . . ?
F5 C28 F6 107.44(18) . . ?
F4 C28 F6 105.60(17) . . ?
F5 C28 S2 108.48(14) . . ?
F4 C28 S2 113.68(15) . . ?
F6 C28 S2 113.82(14) . . ?
O3 C29 C30 119.61(17) . . ?
O3 C29 C34 124.72(17) . . ?
C30 C29 C34 115.67(16) . . ?
C31 C30 C29 123.24(18) . . ?
C31 C30 Cl8 119.22(15) . . ?
C29 C30 Cl8 117.53(14) . . ?
C30 C31 C32 119.10(19) . . ?
C30 C31 H31 120.4 . . ?
C32 C31 H31 120.4 . . ?
C33 C32 C31 121.16(18) . . ?
C33 C32 Cl7 120.90(17) . . ?
C31 C32 Cl7 117.94(16) . . ?
C32 C33 C34 120.37(19) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C33 C34 C29 120.42(18) . . ?
C33 C34 C35 116.02(17) . . ?
C29 C34 C35 123.54(16) . . ?
N3 C35 C34 127.51(17) . . ?
N3 C35 H35 116.2 . . ?
C34 C35 H35 116.2 . . ?
C41 C36 C37 119.06(17) . . ?
C41 C36 N3 120.19(16) . . ?
C37 C36 N3 120.72(17) . . ?
C38 C37 C36 120.3(2) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C39 C38 C37 120.50(19) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C38 C39 C40 119.81(18) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 H39 120.1 . . ?
C39 C40 C41 119.97(19) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C36 C41 C40 120.38(17) . . ?
C36 C41 S3 120.78(14) . . ?
C40 C41 S3 118.83(15) . . ?
F8 C42 F7 106.74(16) . . ?
F8 C42 F9 107.37(16) . . ?
F7 C42 F9 107.14(16) . . ?
F8 C42 S3 113.60(14) . . ?
F7 C42 S3 113.82(14) . . ?
F9 C42 S3 107.81(13) . . ?
O4 C43 C48 122.74(15) . . ?
O4 C43 C44 120.43(16) . . ?
C48 C43 C44 116.82(16) . . ?
C45 C44 C43 122.48(17) . . ?
C45 C44 Cl5 118.65(14) . . ?
C43 C44 Cl5 118.87(14) . . ?
C44 C45 C46 119.06(17) . . ?
C44 C45 H45 120.5 . . ?
C46 C45 H45 120.5 . . ?
C47 C46 C45 121.18(18) . . ?
C47 C46 Cl6 119.70(17) . . ?
C45 C46 Cl6 119.10(15) . . ?
C46 C47 C48 119.80(19) . . ?
C46 C47 H47 120.1 . . ?
C48 C47 H47 120.1 . . ?
C47 C48 C43 120.59(17) . . ?
C47 C48 C49 115.65(17) . . ?
C43 C48 C49 123.76(16) . . ?
N4 C49 C48 125.89(17) . . ?
N4 C49 H49 117.1 . . ?
C48 C49 H49 117.1 . . ?
C51 C50 C55 119.09(18) . . ?
C51 C50 N4 117.32(17) . . ?
C55 C50 N4 123.02(17) . . ?
C52 C51 C50 120.79(19) . . ?
C52 C51 H51 119.6 . . ?
C50 C51 H51 119.6 . . ?
C51 C52 C53 120.1(2) . . ?
C51 C52 H52 119.9 . . ?
C53 C52 H52 119.9 . . ?
C54 C53 C52 119.78(19) . . ?
C54 C53 H53 120.1 . . ?
C52 C53 H53 120.1 . . ?
C53 C54 C55 120.5(2) . . ?
C53 C54 H54 119.8 . . ?
C55 C54 H54 119.8 . . ?
C50 C55 C54 119.57(19) . . ?
C50 C55 S4 121.61(15) . . ?
C54 C55 S4 118.54(16) . . ?
F11 C56 F10 106.2(2) . . ?
F11 C56 F12 107.8(2) . . ?
F10 C56 F12 108.0(3) . . ?
F11 C56 S4 113.5(2) . . ?
F10 C56 S4 113.76(17) . . ?
F12 C56 S4 107.30(19) . . ?
C62 C61 C66 120.0 . . ?
C62 C61 C67 114.1(8) . . ?
C66 C61 C67 125.6(8) . . ?
C63 C62 C61 120.0 . . ?
C63 C62 H62 120.0 . . ?
C61 C62 H62 120.0 . . ?
C62 C63 C64 120.0 . . ?
C62 C63 H63 120.0 . . ?
C64 C63 H63 120.0 . . ?
C63 C64 C65 120.0 . . ?
C63 C64 H64 120.0 . . ?
C65 C64 H64 120.0 . . ?
C64 C65 C66 120.0 . . ?
C64 C65 H65 120.0 . . ?
C66 C65 H65 120.0 . . ?
C65 C66 C61 120.0 . . ?
C65 C66 H66 120.0 . . ?
C61 C66 H66 120.0 . . ?
C61 C67 H67A 109.5 . . ?
C61 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C61 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C72 C71 C76 120.0 . . ?
C72 C71 C77 116.8(8) . . ?
C76 C71 C77 123.0(8) . . ?
C71 C72 C73 120.0 . . ?
C71 C72 H72 120.0 . . ?
C73 C72 H72 120.0 . . ?
C72 C73 C74 120.0 . . ?
C72 C73 H73 120.0 . . ?
C74 C73 H73 120.0 . . ?
C75 C74 C73 120.0 . . ?
C75 C74 H74 120.0 . . ?
C73 C74 H74 120.0 . . ?
C76 C75 C74 120.0 . . ?
C76 C75 H75 120.0 . . ?
C74 C75 H75 120.0 . . ?
C75 C76 C71 120.0 . . ?
C75 C76 H76 120.0 . . ?
C71 C76 H76 120.0 . . ?
C71 C77 H77A 109.5 . . ?
C71 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C71 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C1 C6 -2.8(2) . . . . ?
Zn1 O1 C1 C2 175.36(12) . . . . ?
O1 C1 C2 C3 -179.76(16) . . . . ?
C6 C1 C2 C3 -1.4(3) . . . . ?
O1 C1 C2 Cl1 -0.9(2) . . . . ?
C6 C1 C2 Cl1 177.51(13) . . . . ?
C1 C2 C3 C4 0.3(3) . . . . ?
Cl1 C2 C3 C4 -178.63(15) . . . . ?
C2 C3 C4 C5 0.8(3) . . . . ?
C2 C3 C4 Cl2 -179.77(15) . . . . ?
C3 C4 C5 C6 -0.5(3) . . . . ?
Cl2 C4 C5 C6 179.99(15) . . . . ?
C4 C5 C6 C1 -0.7(3) . . . . ?
C4 C5 C6 C7 176.49(18) . . . . ?
O1 C1 C6 C5 179.87(17) . . . . ?
C2 C1 C6 C5 1.6(3) . . . . ?
O1 C1 C6 C7 3.0(3) . . . . ?
C2 C1 C6 C7 -175.32(17) . . . . ?
C8 N1 C7 C6 175.98(18) . . . . ?
Zn1 N1 C7 C6 3.2(3) . . . . ?
C5 C6 C7 N1 179.58(19) . . . . ?
C1 C6 C7 N1 -3.3(3) . . . . ?
C7 N1 C8 C9 -85.1(2) . . . . ?
Zn1 N1 C8 C9 87.72(19) . . . . ?
C7 N1 C8 C13 96.4(2) . . . . ?
Zn1 N1 C8 C13 -90.81(19) . . . . ?
C13 C8 C9 C10 -0.7(3) . . . . ?
N1 C8 C9 C10 -179.32(19) . . . . ?
C8 C9 C10 C11 1.0(4) . . . . ?
C9 C10 C11 C12 -0.3(4) . . . . ?
C10 C11 C12 C13 -0.7(4) . . . . ?
C11 C12 C13 C8 1.0(3) . . . . ?
C11 C12 C13 S1 178.90(19) . . . . ?
C9 C8 C13 C12 -0.2(3) . . . . ?
N1 C8 C13 C12 178.29(18) . . . . ?
C9 C8 C13 S1 -178.10(15) . . . . ?
N1 C8 C13 S1 0.4(3) . . . . ?
C14 S1 C13 C12 89.10(19) . . . . ?
C14 S1 C13 C8 -93.01(18) . . . . ?
C13 S1 C14 F1 66.7(2) . . . . ?
C13 S1 C14 F2 -173.37(17) . . . . ?
C13 S1 C14 F3 -54.75(19) . . . . ?
Zn1 O2 C15 C16 -143.52(14) . . . . ?
Zn2 O2 C15 C16 64.0(2) . . . . ?
Zn1 O2 C15 C20 35.2(2) . . . . ?
Zn2 O2 C15 C20 -117.35(16) . . . . ?
O2 C15 C16 C17 179.95(17) . . . . ?
C20 C15 C16 C17 1.2(3) . . . . ?
O2 C15 C16 Cl3 1.0(2) . . . . ?
C20 C15 C16 Cl3 -177.75(13) . . . . ?
C15 C16 C17 C18 0.1(3) . . . . ?
Cl3 C16 C17 C18 179.06(15) . . . . ?
C16 C17 C18 C19 -0.5(3) . . . . ?
C16 C17 C18 Cl4 -179.68(15) . . . . ?
C17 C18 C19 C20 -0.5(3) . . . . ?
Cl4 C18 C19 C20 178.67(15) . . . . ?
C18 C19 C20 C15 1.9(3) . . . . ?
C18 C19 C20 C21 -174.72(18) . . . . ?
O2 C15 C20 C19 179.10(17) . . . . ?
C16 C15 C20 C19 -2.2(3) . . . . ?
O2 C15 C20 C21 -4.6(3) . . . . ?
C16 C15 C20 C21 174.15(17) . . . . ?
C22 N2 C21 C20 -169.51(18) . . . . ?
Zn1 N2 C21 C20 -9.6(3) . . . . ?
C19 C20 C21 N2 168.36(19) . . . . ?
C15 C20 C21 N2 -8.1(3) . . . . ?
C21 N2 C22 C23 49.2(2) . . . . ?
Zn1 N2 C22 C23 -111.78(16) . . . . ?
C21 N2 C22 C27 -135.76(18) . . . . ?
Zn1 N2 C22 C27 63.3(2) . . . . ?
C27 C22 C23 C24 0.4(3) . . . . ?
N2 C22 C23 C24 175.54(18) . . . . ?
C22 C23 C24 C25 -0.8(3) . . . . ?
C23 C24 C25 C26 0.3(3) . . . . ?
C24 C25 C26 C27 0.5(3) . . . . ?
C25 C26 C27 C22 -0.9(3) . . . . ?
C25 C26 C27 S2 -179.21(16) . . . . ?
C23 C22 C27 C26 0.5(3) . . . . ?
N2 C22 C27 C26 -174.64(17) . . . . ?
C23 C22 C27 S2 178.71(14) . . . . ?
N2 C22 C27 S2 3.6(2) . . . . ?
C28 S2 C27 C26 -85.91(17) . . . . ?
C28 S2 C27 C22 95.82(16) . . . . ?
C27 S2 C28 F5 -177.37(14) . . . . ?
C27 S2 C28 F4 -57.88(16) . . . . ?
C27 S2 C28 F6 63.09(17) . . . . ?
Zn2 O3 C29 C30 -175.16(13) . . . . ?
Zn2 O3 C29 C34 5.1(3) . . . . ?
O3 C29 C30 C31 178.29(19) . . . . ?
C34 C29 C30 C31 -1.9(3) . . . . ?
O3 C29 C30 Cl8 -2.2(2) . . . . ?
C34 C29 C30 Cl8 177.58(14) . . . . ?
C29 C30 C31 C32 1.2(3) . . . . ?
Cl8 C30 C31 C32 -178.37(16) . . . . ?
C30 C31 C32 C33 0.3(3) . . . . ?
C30 C31 C32 Cl7 -179.68(16) . . . . ?
C31 C32 C33 C34 -0.9(3) . . . . ?
Cl7 C32 C33 C34 179.13(16) . . . . ?
C32 C33 C34 C29 0.0(3) . . . . ?
C32 C33 C34 C35 178.51(19) . . . . ?
O3 C29 C34 C33 -178.91(19) . . . . ?
C30 C29 C34 C33 1.3(3) . . . . ?
O3 C29 C34 C35 2.7(3) . . . . ?
C30 C29 C34 C35 -177.05(18) . . . . ?
C36 N3 C35 C34 -177.99(18) . . . . ?
Zn2 N3 C35 C34 -6.7(3) . . . . ?
C33 C34 C35 N3 -179.83(19) . . . . ?
C29 C34 C35 N3 -1.4(3) . . . . ?
C35 N3 C36 C41 -127.13(19) . . . . ?
Zn2 N3 C36 C41 61.3(2) . . . . ?
C35 N3 C36 C37 54.9(2) . . . . ?
Zn2 N3 C36 C37 -116.72(17) . . . . ?
C41 C36 C37 C38 -0.3(3) . . . . ?
N3 C36 C37 C38 177.72(18) . . . . ?
C36 C37 C38 C39 0.3(3) . . . . ?
C37 C38 C39 C40 0.2(3) . . . . ?
C38 C39 C40 C41 -0.7(3) . . . . ?
C37 C36 C41 C40 -0.2(3) . . . . ?
N3 C36 C41 C40 -178.23(16) . . . . ?
C37 C36 C41 S3 178.80(14) . . . . ?
N3 C36 C41 S3 0.8(2) . . . . ?
C39 C40 C41 C36 0.7(3) . . . . ?
C39 C40 C41 S3 -178.31(15) . . . . ?
C42 S3 C41 C36 89.35(16) . . . . ?
C42 S3 C41 C40 -91.63(16) . . . . ?
C41 S3 C42 F8 58.05(16) . . . . ?
C41 S3 C42 F7 -64.40(15) . . . . ?
C41 S3 C42 F9 176.90(14) . . . . ?
Zn2 O4 C43 C48 34.2(2) . . . . ?
Zn1 O4 C43 C48 -100.67(17) . . . . ?
Zn2 O4 C43 C44 -146.88(13) . . . . ?
Zn1 O4 C43 C44 78.22(18) . . . . ?
O4 C43 C44 C45 -178.01(16) . . . . ?
C48 C43 C44 C45 0.9(3) . . . . ?
O4 C43 C44 Cl5 1.5(2) . . . . ?
C48 C43 C44 Cl5 -179.58(13) . . . . ?
C43 C44 C45 C46 1.1(3) . . . . ?
Cl5 C44 C45 C46 -178.42(15) . . . . ?
C44 C45 C46 C47 -1.6(3) . . . . ?
C44 C45 C46 Cl6 176.86(15) . . . . ?
C45 C46 C47 C48 0.0(3) . . . . ?
Cl6 C46 C47 C48 -178.39(15) . . . . ?
C46 C47 C48 C43 2.0(3) . . . . ?
C46 C47 C48 C49 -178.08(18) . . . . ?
O4 C43 C48 C47 176.45(16) . . . . ?
C44 C43 C48 C47 -2.5(2) . . . . ?
O4 C43 C48 C49 -3.4(3) . . . . ?
C44 C43 C48 C49 177.66(16) . . . . ?
C50 N4 C49 C48 -173.76(17) . . . . ?
Zn2 N4 C49 C48 -8.4(3) . . . . ?
C47 C48 C49 N4 170.40(18) . . . . ?
C43 C48 C49 N4 -9.7(3) . . . . ?
C49 N4 C50 C51 -126.02(19) . . . . ?
Zn2 N4 C50 C51 67.11(19) . . . . ?
C49 N4 C50 C55 62.7(3) . . . . ?
Zn2 N4 C50 C55 -104.15(19) . . . . ?
C55 C50 C51 C52 0.4(3) . . . . ?
N4 C50 C51 C52 -171.20(19) . . . . ?
C50 C51 C52 C53 2.5(3) . . . . ?
C51 C52 C53 C54 -2.4(4) . . . . ?
C52 C53 C54 C55 -0.5(4) . . . . ?
C51 C50 C55 C54 -3.3(3) . . . . ?
N4 C50 C55 C54 167.82(19) . . . . ?
C51 C50 C55 S4 -177.12(16) . . . . ?
N4 C50 C55 S4 -6.0(3) . . . . ?
C53 C54 C55 C50 3.4(3) . . . . ?
C53 C54 C55 S4 177.38(18) . . . . ?
C56 S4 C55 C50 -108.28(19) . . . . ?
C56 S4 C55 C54 77.8(2) . . . . ?
C55 S4 C56 F11 -62.0(2) . . . . ?
C55 S4 C56 F10 59.6(2) . . . . ?
C55 S4 C56 F12 179.00(19) . . . . ?
C66 C61 C62 C63 0.0 . . . . ?
C67 C61 C62 C63 175.0(8) . . . . ?
C61 C62 C63 C64 0.0 . . . . ?
C62 C63 C64 C65 0.0 . . . . ?
C63 C64 C65 C66 0.0 . . . . ?
C64 C65 C66 C61 0.0 . . . . ?
C62 C61 C66 C65 0.0 . . . . ?
C67 C61 C66 C65 -174.4(9) . . . . ?
C76 C71 C72 C73 0.0 . . . . ?
C77 C71 C72 C73 -175.3(14) . . . . ?
C71 C72 C73 C74 0.0 . . . . ?
C72 C73 C74 C75 0.0 . . . . ?
C73 C74 C75 C76 0.0 . . . . ?
C74 C75 C76 C71 0.0 . . . . ?
C72 C71 C76 C75 0.0 . . . . ?
C77 C71 C76 C75 175.0(15) . . . . ?

_refine_diff_density_max         0.837
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.059

