# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2094704'
loop_
_audit_author_name
_audit_author_address
'Gennadii Shilov'
;Institute of Problems of Chemical Physics
Russia
;
_audit_update_record             
;
2021-07-06 deposited with the CCDC.	2021-08-31 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         ?
_chemical_formula_sum            'C46 H36 Br4 Cl2 S32 Zn'
_chemical_formula_weight         2070.58

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'
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

_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'
'-y+3/4, x+1/4, z+1/4'
'y+1/4, -x+1/4, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1, z+1/2'
'-y+5/4, x+3/4, z+3/4'
'y+3/4, -x+3/4, z+3/4'
'-x, -y, -z'
'x, y-1/2, -z'
'y-3/4, -x-1/4, -z-1/4'
'-y-1/4, x-1/4, -z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y, -z+1/2'
'y-1/4, -x+1/4, -z+1/4'
'-y+1/4, x+1/4, -z+1/4'

_cell_length_a                   9.7458(3)
_cell_length_b                   9.7458(3)
_cell_length_c                   74.416(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7068.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    340(1)
_cell_measurement_reflns_used    2917
_cell_measurement_theta_min      2.8297
_cell_measurement_theta_max      28.6024

_exptl_crystal_description       plate
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.946
_exptl_crystal_F_000             4112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    3.667
_exptl_absorpt_correction_T_min  0.60038
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      340.00(10)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_detector_area_resol_mean 16.2060
_diffrn_reflns_number            6446
_diffrn_reflns_av_unetI/netI     0.1142
_diffrn_reflns_av_R_equivalents  0.0917
_diffrn_measurement_method       'ω scans'
_diffrn_standards_decay_%        ?
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -92
_diffrn_reflns_limit_l_max       82
_diffrn_reflns_theta_min         2.835
_diffrn_reflns_theta_max         26.295
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measured_fraction_theta_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_point_group_measured_fraction_full 0.965
_reflns_number_total             3464
_reflns_number_gt                1553
_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 1.171.36.20 (Agilent Technologies, 2012)'
_computing_cell_refinement       
'CrysAlisPro 1.171.36.20 (Agilent Technologies, 2012)'
_computing_data_reduction        
'CrysAlisPro 1.171.36.20 (Agilent Technologies, 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0944P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3464
_refine_ls_number_parameters     219
_refine_ls_number_restraints     56
_refine_ls_R_factor_all          0.1497
_refine_ls_R_factor_gt           0.0747
_refine_ls_wR_factor_ref         0.2294
_refine_ls_wR_factor_gt          0.1741
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_restrained_S_all      0.940
_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 0.000000 0.250000 0.125000 0.0574(6) Uani 1 4 d S T P . .
Br1 Br -0.20084(11) 0.25739(14) 0.10585(2) 0.0894(5) Uani 1 1 d . . . . .
S4 S -0.8411(3) -0.1327(3) 0.22807(3) 0.0721(7) Uani 1 1 d . . . . .
S1 S -0.6564(3) -0.3706(3) 0.22858(3) 0.0734(8) Uani 1 1 d . . . . .
S3 S -0.8580(3) -0.1129(3) 0.18881(3) 0.0721(7) Uani 1 1 d D . . . .
S7 S -0.5945(3) 0.1323(3) 0.20782(3) 0.0738(7) Uani 1 1 d . . . . .
S6 S -0.5919(3) 0.1308(3) 0.25108(3) 0.0729(7) Uani 1 1 d . . . . .
S2 S -0.6414(3) -0.4006(3) 0.18937(3) 0.0795(8) Uani 1 1 d D . . . .
S5 S -0.6100(3) 0.1074(3) 0.29027(3) 0.0812(8) Uani 1 1 d . . . . .
S8 S -0.6195(3) 0.1162(3) 0.16835(3) 0.0872(9) Uani 1 1 d . . . . .
C1 C -0.7484(9) -0.2509(10) 0.24113(10) 0.064(2) Uani 1 1 d . . . . .
C2 C -0.7069(10) -0.3084(9) 0.20773(11) 0.064(2) Uani 1 1 d . . . . .
C3 C -0.7894(9) -0.1995(8) 0.20736(10) 0.056(2) Uani 1 1 d . . . . .
C4 C -0.6761(15) -0.2849(16) 0.17092(15) 0.085(5) Uani 0.693(14) 1 d D . P A 1
H4A H -0.612422 -0.208527 0.171585 0.102 Uiso 0.693(14) 1 calc R U P A 1
H4B H -0.658993 -0.332730 0.159717 0.102 Uiso 0.693(14) 1 calc R U P A 1
C5 C -0.8197(14) -0.2293(18) 0.1706(2) 0.077(6) Uani 0.693(14) 1 d D . P A 1
H5A H -0.883577 -0.305512 0.171080 0.093 Uiso 0.693(14) 1 calc R U P A 1
H5B H -0.834193 -0.181829 0.159308 0.093 Uiso 0.693(14) 1 calc R U P A 1
C4' C -0.768(3) -0.349(3) 0.1731(3) 0.085(5) Uani 0.307(14) 1 d D . P A 2
H4'A H -0.749099 -0.392535 0.161586 0.102 Uiso 0.307(14) 1 calc R U P A 2
H4'B H -0.858639 -0.376916 0.177004 0.102 Uiso 0.307(14) 1 calc R U P A 2
C5' C -0.760(5) -0.196(3) 0.1714(5) 0.077(6) Uani 0.307(14) 1 d D . P A 2
H5'A H -0.795288 -0.168766 0.159704 0.093 Uiso 0.307(14) 1 calc R U P A 2
H5'B H -0.665026 -0.167185 0.172110 0.093 Uiso 0.307(14) 1 calc R U P A 2
C6 C -0.500000 0.250000 0.22042(14) 0.059(3) Uani 1 2 d S T P . .
C7 C -0.500000 0.250000 0.23861(15) 0.069(4) Uani 1 2 d S T P . .
C8 C -0.5416(9) 0.1951(9) 0.27188(9) 0.058(2) Uani 1 1 d . . . . .
C9 C -0.5431(9) 0.1967(9) 0.18698(10) 0.065(2) Uani 1 1 d . . . . .
C10 C -0.5761(12) 0.2316(14) 0.15091(12) 0.100(3) Uani 1 1 d . U . . .
H10A H -0.599786 0.190708 0.139438 0.120 Uiso 1 1 calc R U . . .
H10B H -0.629750 0.314852 0.152254 0.120 Uiso 1 1 calc R U . . .
C11 C -0.5712(9) 0.2219(10) 0.30833(11) 0.071(2) Uani 1 1 d . U . . .
H11A H -0.635113 0.298110 0.307901 0.086 Uiso 1 1 calc R U . . .
H11B H -0.586118 0.173989 0.319586 0.086 Uiso 1 1 calc R U . . .
Cl1 Cl -0.6189(10) -0.4544(12) 0.12463(18) 0.0663(15) Uiso 0.25 1 d D . P . .
Cl2 Cl -0.3138(11) -0.4054(10) 0.12576(18) 0.0663(15) Uiso 0.25 1 d D . P . .
C12 C -0.5623(19) -0.2875(16) 0.12454(16) 0.0663(15) Uiso 0.25 1 d D . P . .
C13 C -0.658(2) -0.1791(17) 0.1243(3) 0.0663(15) Uiso 0.25 1 d D . P . .
H13A H -0.756(2) -0.197(4) 0.1237(4) 0.080 Uiso 0.25 1 d D U P . .
C14 C -0.609(3) -0.0407(18) 0.1241(4) 0.0663(15) Uiso 0.25 1 d D . P . .
H14A H -0.671(4) 0.035(3) 0.1235(5) 0.080 Uiso 0.25 1 d D U P . .
C15 C -0.463(3) -0.0181(17) 0.1243(4) 0.0663(15) Uiso 0.25 1 d D . P . .
H15A H -0.429(4) 0.075(2) 0.1244(5) 0.080 Uiso 0.25 1 d D U P . .
C16 C -0.365(3) -0.1297(16) 0.1247(4) 0.0663(15) Uiso 0.25 1 d D . P . .
H16A H -0.269(3) -0.111(3) 0.1254(4) 0.080 Uiso 0.25 1 d D U P . .
C17 C -0.4199(19) -0.2641(15) 0.1249(3) 0.0663(15) Uiso 0.25 1 d D . P . .


_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 Br1 2.4222(10) . ?
Zn1 Br1 2.4222(10) 15 ?
Zn1 Br1 2.4222(10) 16 ?
Zn1 Br1 2.4222(10) 2 ?
S4 C3 1.747(8) . ?
S4 C1 1.757(10) . ?
S1 C2 1.737(9) . ?
S1 C1 1.743(9) . ?
S3 C3 1.751(9) . ?
S3 C5 1.805(8) . ?
S3 C5' 1.805(10) . ?
S7 C9 1.746(8) . ?
S7 C6 1.744(6) . ?
S6 C7 1.736(6) . ?
S6 C8 1.740(7) . ?
S2 C2 1.756(9) . ?
S2 C4' 1.798(10) . ?
S2 C4 1.808(8) . ?
S5 C8 1.746(8) . ?
S5 C11 1.788(9) . ?
S8 C9 1.759(8) . ?
S8 C10 1.769(10) . ?
C1 C1 1.321(15) 13_345 ?
C2 C3 1.331(12) . ?
C4 C5 1.501(9) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C4' C5' 1.501(10) . ?
C4' H4'A 0.9700 . ?
C4' H4'B 0.9700 . ?
C5' H5'A 0.9700 . ?
C5' H5'B 0.9700 . ?
C6 C7 1.353(14) . ?
C8 C8 1.343(17) 2_455 ?
C9 C9 1.337(17) 2_455 ?
C10 C10 1.53(2) 2_455 ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C11 1.491(18) 2_455 ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
Cl1 Cl2 0.399(14) 15_545 ?
Cl1 C13 0.653(17) 16_455 ?
Cl1 C16 0.835(18) 2_445 ?
Cl1 C15 0.84(2) 2_445 ?
Cl1 C14 1.29(2) 16_455 ?
Cl1 C17 1.58(2) 15_545 ?
Cl1 C12 1.717(15) . ?
Cl1 C12 2.060(17) 16_455 ?
Cl1 C17 2.16(2) 2_445 ?
Cl1 C14 2.22(3) 2_445 ?
Cl2 C16 0.673(19) 15_545 ?
Cl2 C13 0.875(17) 2_445 ?
Cl2 C14 0.93(3) 2_445 ?
Cl2 C15 1.24(2) 15_545 ?
Cl2 C12 1.71(2) 16_455 ?
Cl2 C17 1.723(14) . ?
Cl2 C17 2.087(17) 15_545 ?
Cl2 C12 2.237(19) 2_445 ?
Cl2 H16A 0.87(3) 15_545 ?
C12 C17 0.53(2) 2_445 ?
C12 C17 0.628(18) 15_545 ?
C12 C12 1.00(3) 15_545 ?
C12 C12 1.00(3) 16_455 ?
C12 C16 1.07(3) 2_445 ?
C12 C13 1.18(2) 16_455 ?
C12 C17 1.368(18) 16_455 ?
C12 C13 1.411(14) . ?
C12 C17 1.406(14) . ?
C12 C12 1.42(4) 2_445 ?
C12 C14 1.59(3) 16_455 ?
C13 C16 0.73(2) 16_455 ?
C13 C15 0.80(3) 16_455 ?
C13 C17 0.94(3) 2_445 ?
C13 C14 1.434(14) . ?
C13 C17 1.68(3) 16_455 ?
C13 C14 1.82(2) 16_455 ?
C13 C16 1.88(2) 2_445 ?
C13 C17 2.035(19) 15_545 ?
C13 H13A 0.965(16) . ?
C14 C16 0.74(3) 16_455 ?
C14 C15 1.433(16) . ?
C14 C17 1.74(3) 16_455 ?
C14 C17 1.92(2) 2_445 ?
C14 H14A 0.957(16) . ?
C15 C16 1.450(16) . ?
C15 C17 1.50(2) 16_455 ?
C15 C16 1.80(2) 16_455 ?
C15 H15A 0.966(16) . ?
C16 C17 1.24(3) 16_455 ?
C16 C17 1.416(15) . ?
C16 H16A 0.950(17) . ?
C17 C17 1.12(3) 15_545 ?
C17 C17 1.12(3) 16_455 ?
C17 C17 1.59(4) 2_445 ?

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
Br1 Zn1 Br1 110.25(3) . 15 ?
Br1 Zn1 Br1 110.25(3) . 16 ?
Br1 Zn1 Br1 107.93(5) 15 16 ?
Br1 Zn1 Br1 107.93(5) . 2 ?
Br1 Zn1 Br1 110.25(3) 15 2 ?
Br1 Zn1 Br1 110.25(3) 16 2 ?
C3 S4 C1 95.4(4) . . ?
C2 S1 C1 95.7(4) . . ?
C3 S3 C5 102.1(7) . . ?
C3 S3 C5' 98.6(17) . . ?
C9 S7 C6 95.2(4) . . ?
C7 S6 C8 95.1(4) . . ?
C2 S2 C4' 97.7(11) . . ?
C2 S2 C4 101.7(5) . . ?
C8 S5 C11 101.7(4) . . ?
C9 S8 C10 101.2(5) . . ?
C1 C1 S1 123.8(10) 13_345 . ?
C1 C1 S4 122.2(10) 13_345 . ?
S1 C1 S4 114.0(4) . . ?
C3 C2 S1 117.9(7) . . ?
C3 C2 S2 127.7(7) . . ?
S1 C2 S2 114.4(6) . . ?
C2 C3 S4 117.0(7) . . ?
C2 C3 S3 129.1(7) . . ?
S4 C3 S3 113.9(5) . . ?
C5 C4 S2 114.3(12) . . ?
C5 C4 H4A 108.7 . . ?
S2 C4 H4A 108.7 . . ?
C5 C4 H4B 108.7 . . ?
S2 C4 H4B 108.7 . . ?
H4A C4 H4B 107.6 . . ?
C4 C5 S3 114.1(10) . . ?
C4 C5 H5A 108.7 . . ?
S3 C5 H5A 108.7 . . ?
C4 C5 H5B 108.7 . . ?
S3 C5 H5B 108.7 . . ?
H5A C5 H5B 107.6 . . ?
C5' C4' S2 107(3) . . ?
C5' C4' H4'A 110.2 . . ?
S2 C4' H4'A 110.2 . . ?
C5' C4' H4'B 110.2 . . ?
S2 C4' H4'B 110.2 . . ?
H4'A C4' H4'B 108.5 . . ?
C4' C5' S3 111(2) . . ?
C4' C5' H5'A 109.4 . . ?
S3 C5' H5'A 109.4 . . ?
C4' C5' H5'B 109.4 . . ?
S3 C5' H5'B 109.4 . . ?
H5'A C5' H5'B 108.0 . . ?
C7 C6 S7 122.5(3) . 2_455 ?
C7 C6 S7 122.5(3) . . ?
S7 C6 S7 114.9(6) 2_455 . ?
C6 C7 S6 122.3(3) . 2_455 ?
C6 C7 S6 122.3(3) . . ?
S6 C7 S6 115.4(7) 2_455 . ?
C8 C8 S6 117.2(3) 2_455 . ?
C8 C8 S5 128.4(3) 2_455 . ?
S6 C8 S5 114.4(5) . . ?
C9 C9 S7 117.4(3) 2_455 . ?
C9 C9 S8 127.8(3) 2_455 . ?
S7 C9 S8 114.8(5) . . ?
C10 C10 S8 112.4(8) 2_455 . ?
C10 C10 H10A 109.1 2_455 . ?
S8 C10 H10A 109.1 . . ?
C10 C10 H10B 109.1 2_455 . ?
S8 C10 H10B 109.1 . . ?
H10A C10 H10B 107.9 . . ?
C11 C11 S5 115.2(6) 2_455 . ?
C11 C11 H11A 108.5 2_455 . ?
S5 C11 H11A 108.5 . . ?
C11 C11 H11B 108.5 2_455 . ?
S5 C11 H11B 108.5 . . ?
H11A C11 H11B 107.5 . . ?
Cl2 Cl1 C13 110(3) 15_545 16_455 ?
Cl2 Cl1 C16 53(2) 15_545 2_445 ?
C13 Cl1 C16 57.3(19) 16_455 2_445 ?
Cl2 Cl1 C15 170(5) 15_545 2_445 ?
C13 Cl1 C15 63(3) 16_455 2_445 ?
C16 Cl1 C15 119(3) 2_445 2_445 ?
Cl2 Cl1 C14 22(3) 15_545 16_455 ?
C13 Cl1 C14 89(2) 16_455 16_455 ?
C16 Cl1 C14 33(2) 2_445 16_455 ?
C15 Cl1 C14 152(2) 2_445 16_455 ?
Cl2 Cl1 C17 104(3) 15_545 15_545 ?
C13 Cl1 C17 8(2) 16_455 15_545 ?
C16 Cl1 C17 51(3) 2_445 15_545 ?
C15 Cl1 C17 68.5(13) 2_445 15_545 ?
C14 Cl1 C17 83.4(13) 16_455 15_545 ?
Cl2 Cl1 C12 82(3) 15_545 . ?
C13 Cl1 C12 28(2) 16_455 . ?
C16 Cl1 C12 30(2) 2_445 . ?
C15 Cl1 C12 89.8(16) 2_445 . ?
C14 Cl1 C12 62.2(11) 16_455 . ?
C17 Cl1 C12 21.4(6) 15_545 . ?
Cl2 Cl1 C12 111(3) 15_545 16_455 ?
C13 Cl1 C12 5(2) 16_455 16_455 ?
C16 Cl1 C12 58.7(19) 2_445 16_455 ?
C15 Cl1 C12 60.9(18) 2_445 16_455 ?
C14 Cl1 C12 91.0(9) 16_455 16_455 ?
C17 Cl1 C12 7.6(10) 15_545 16_455 ?
C12 Cl1 C12 29.1(9) . 16_455 ?
Cl2 Cl1 C17 74(3) 15_545 2_445 ?
C13 Cl1 C17 36.6(16) 16_455 2_445 ?
C16 Cl1 C17 21.0(18) 2_445 2_445 ?
C15 Cl1 C17 98.5(19) 2_445 2_445 ?
C14 Cl1 C17 53.5(10) 16_455 2_445 ?
C17 Cl1 C17 30.1(11) 15_545 2_445 ?
C12 Cl1 C17 8.7(9) . 2_445 ?
C12 Cl1 C17 37.7(5) 16_455 2_445 ?
Cl2 Cl1 C14 154(3) 15_545 2_445 ?
C13 Cl1 C14 46(2) 16_455 2_445 ?
C16 Cl1 C14 102(2) 2_445 2_445 ?
C15 Cl1 C14 17.3(13) 2_445 2_445 ?
C14 Cl1 C14 134.5(14) 16_455 2_445 ?
C17 Cl1 C14 51.2(7) 15_545 2_445 ?
C12 Cl1 C14 72.5(8) . 2_445 ?
C12 Cl1 C14 43.6(9) 16_455 2_445 ?
C17 Cl1 C14 81.2(10) 2_445 2_445 ?
Cl1 Cl2 C16 99(3) 16_455 15_545 ?
Cl1 Cl2 C13 45(2) 16_455 2_445 ?
C16 Cl2 C13 54.5(19) 15_545 2_445 ?
Cl1 Cl2 C14 149(4) 16_455 2_445 ?
C16 Cl2 C14 52(3) 15_545 2_445 ?
C13 Cl2 C14 105(3) 2_445 2_445 ?
Cl1 Cl2 C15 7(3) 16_455 15_545 ?
C16 Cl2 C15 94(2) 15_545 15_545 ?
C13 Cl2 C15 40(2) 2_445 15_545 ?
C14 Cl2 C15 145.1(17) 2_445 15_545 ?
Cl1 Cl2 C12 84(3) 16_455 16_455 ?
C16 Cl2 C12 15(2) 15_545 16_455 ?
C13 Cl2 C12 40(2) 2_445 16_455 ?
C14 Cl2 C12 66.9(12) 2_445 16_455 ?
C15 Cl2 C12 79.0(11) 15_545 16_455 ?
Cl1 Cl2 C17 63(3) 16_455 . ?
C16 Cl2 C17 36(2) 15_545 . ?
C13 Cl2 C17 19(2) 2_445 . ?
C14 Cl2 C17 87.6(13) 2_445 . ?
C15 Cl2 C17 58.0(9) 15_545 . ?
C12 Cl2 C17 21.1(6) 16_455 . ?
Cl1 Cl2 C17 96(3) 16_455 15_545 ?
C16 Cl2 C17 4(2) 15_545 15_545 ?
C13 Cl2 C17 51.3(15) 2_445 15_545 ?
C14 Cl2 C17 55.5(15) 2_445 15_545 ?
C15 Cl2 C17 90.5(10) 15_545 15_545 ?
C12 Cl2 C17 11.5(8) 16_455 15_545 ?
C17 Cl2 C17 32.5(9) . 15_545 ?
Cl1 Cl2 C12 59(3) 16_455 2_445 ?
C16 Cl2 C12 40(2) 15_545 2_445 ?
C13 Cl2 C12 15.1(14) 2_445 2_445 ?
C14 Cl2 C12 91.7(15) 2_445 2_445 ?
C15 Cl2 C12 53.8(10) 15_545 2_445 ?
C12 Cl2 C12 25.3(10) 16_455 2_445 ?
C17 Cl2 C12 4.2(10) . 2_445 ?
C17 Cl2 C12 36.7(4) 15_545 2_445 ?
Cl1 Cl2 H16A 169(5) 16_455 15_545 ?
C16 Cl2 H16A 75(3) 15_545 15_545 ?
C13 Cl2 H16A 128(2) 2_445 15_545 ?
C14 Cl2 H16A 23(2) 2_445 15_545 ?
C15 Cl2 H16A 168(3) 15_545 15_545 ?
C12 Cl2 H16A 90(2) 16_455 15_545 ?
C17 Cl2 H16A 111(2) . 15_545 ?
C17 Cl2 H16A 78.4(18) 15_545 15_545 ?
C12 Cl2 H16A 114.8(19) 2_445 15_545 ?
C17 C12 C17 150(6) 2_445 15_545 ?
C17 C12 C12 33(4) 2_445 15_545 ?
C17 C12 C12 117(3) 15_545 15_545 ?
C17 C12 C12 123(4) 2_445 16_455 ?
C17 C12 C12 27(3) 15_545 16_455 ?
C12 C12 C12 89.74(19) 15_545 16_455 ?
C17 C12 C16 120(5) 2_445 2_445 ?
C17 C12 C16 90(2) 15_545 2_445 ?
C12 C12 C16 152(2) 15_545 2_445 ?
C12 C12 C16 117(2) 16_455 2_445 ?
C17 C12 C13 156(5) 2_445 16_455 ?
C17 C12 C13 52(2) 15_545 16_455 ?
C12 C12 C13 167(2) 15_545 16_455 ?
C12 C12 C13 79.9(18) 16_455 16_455 ?
C16 C12 C13 37.4(13) 2_445 16_455 ?
C17 C12 C17 52(3) 2_445 16_455 ?
C17 C12 C17 98(3) 15_545 16_455 ?
C12 C12 C17 19.2(10) 15_545 16_455 ?
C12 C12 C17 70.9(11) 16_455 16_455 ?
C16 C12 C17 171(2) 2_445 16_455 ?
C13 C12 C17 150(2) 16_455 16_455 ?
C17 C12 C13 23(4) 2_445 . ?
C17 C12 C13 172(3) 15_545 . ?
C12 C12 C13 55.6(15) 15_545 . ?
C12 C12 C13 145.4(15) 16_455 . ?
C16 C12 C13 97.1(16) 2_445 . ?
C13 C12 C13 134.3(14) 16_455 . ?
C17 C12 C13 74.6(13) 16_455 . ?
C17 C12 C17 100(4) 2_445 . ?
C17 C12 C17 51(2) 15_545 . ?
C12 C12 C17 66.7(9) 15_545 . ?
C12 C12 C17 23.4(9) 16_455 . ?
C16 C12 C17 140.6(18) 2_445 . ?
C13 C12 C17 103.3(14) 16_455 . ?
C17 C12 C17 47.6(11) 16_455 . ?
C13 C12 C17 122.2(13) . . ?
C17 C12 C12 78(4) 2_445 2_445 ?
C17 C12 C12 73(3) 15_545 2_445 ?
C12 C12 C12 45.13(10) 15_545 2_445 ?
C12 C12 C12 45.13(10) 16_455 2_445 ?
C16 C12 C12 162(2) 2_445 2_445 ?
C13 C12 C12 125.0(18) 16_455 2_445 ?
C17 C12 C12 26.0(10) 16_455 2_445 ?
C13 C12 C12 100.5(15) . 2_445 ?
C17 C12 C12 21.8(9) . 2_445 ?
C17 C12 C14 97(4) 2_445 16_455 ?
C17 C12 C14 112(3) 15_545 16_455 ?
C12 C12 C14 129.2(19) 15_545 16_455 ?
C12 C12 C14 139.6(19) 16_455 16_455 ?
C16 C12 C14 23.0(12) 2_445 16_455 ?
C13 C12 C14 60.0(11) 16_455 16_455 ?
C17 C12 C14 148.4(18) 16_455 16_455 ?
C13 C12 C14 74.3(9) . 16_455 ?
C17 C12 C14 162.9(15) . 16_455 ?
C12 C12 C14 173.6(17) 2_445 16_455 ?
C17 C12 Cl2 129(4) 2_445 15_545 ?
C17 C12 Cl2 81(3) 15_545 15_545 ?
C12 C12 Cl2 161.6(17) 15_545 15_545 ?
C12 C12 Cl2 108.1(16) 16_455 15_545 ?
C16 C12 Cl2 9.4(12) 2_445 15_545 ?
C13 C12 Cl2 28.4(12) 16_455 15_545 ?
C17 C12 Cl2 178.7(18) 16_455 15_545 ?
C13 C12 Cl2 106.4(11) . 15_545 ?
C17 C12 Cl2 131.4(11) . 15_545 ?
C12 C12 Cl2 153.1(16) 2_445 15_545 ?
C14 C12 Cl2 32.4(9) 16_455 15_545 ?
Cl1 C13 C16 74(2) 15_545 16_455 ?
Cl1 C13 C15 70(3) 15_545 16_455 ?
C16 C13 C15 143(4) 16_455 16_455 ?
Cl1 C13 Cl2 25.4(12) 15_545 2_445 ?
C16 C13 Cl2 48.6(17) 16_455 2_445 ?
C15 C13 Cl2 96(3) 16_455 2_445 ?
Cl1 C13 C17 166(4) 15_545 2_445 ?
C16 C13 C17 95(4) 16_455 2_445 ?
C15 C13 C17 119(2) 16_455 2_445 ?
Cl2 C13 C17 143(4) 2_445 2_445 ?
Cl1 C13 C12 137(3) 15_545 15_545 ?
C16 C13 C12 63(3) 16_455 15_545 ?
C15 C13 C12 149(2) 16_455 15_545 ?
Cl2 C13 C12 112(3) 2_445 15_545 ?
C17 C13 C12 31.9(11) 2_445 15_545 ?
Cl1 C13 C12 172(3) 15_545 . ?
C16 C13 C12 108(3) 16_455 . ?
C15 C13 C12 106.5(18) 16_455 . ?
Cl2 C13 C12 156(2) 2_445 . ?
C17 C13 C12 12.7(18) 2_445 . ?
C12 C13 C12 44.5(14) 15_545 . ?
Cl1 C13 C14 64(2) 15_545 . ?
C16 C13 C14 13(3) 16_455 . ?
C15 C13 C14 134(2) 16_455 . ?
Cl2 C13 C14 38.7(18) 2_445 . ?
C17 C13 C14 106(2) 2_445 . ?
C12 C13 C14 74.4(16) 15_545 . ?
C12 C13 C14 118.7(11) . . ?
Cl1 C13 C17 130(2) 15_545 16_455 ?
C16 C13 C17 56(2) 16_455 16_455 ?
C15 C13 C17 156(3) 16_455 16_455 ?
Cl2 C13 C17 104.8(18) 2_445 16_455 ?
C17 C13 C17 39(2) 2_445 16_455 ?
C12 C13 C17 7.4(15) 15_545 16_455 ?
C12 C13 C17 51.5(9) . 16_455 ?
C14 C13 C17 67.2(9) . 16_455 ?
Cl1 C13 C14 119(3) 15_545 16_455 ?
C16 C13 C14 163(4) 16_455 16_455 ?
C15 C13 C14 49.2(14) 16_455 16_455 ?
Cl2 C13 C14 144(3) 2_445 16_455 ?
C17 C13 C14 69.8(13) 2_445 16_455 ?
C12 C13 C14 101.5(10) 15_545 16_455 ?
C12 C13 C14 57.4(10) . 16_455 ?
C14 C13 C14 175.1(16) . 16_455 ?
C17 C13 C14 108.8(13) 16_455 16_455 ?
Cl1 C13 C16 142(3) 15_545 2_445 ?
C16 C13 C16 142(3) 16_455 2_445 ?
C15 C13 C16 72.1(13) 16_455 2_445 ?
Cl2 C13 C16 166(3) 2_445 2_445 ?
C17 C13 C16 47.1(12) 2_445 2_445 ?
C12 C13 C16 79.0(10) 15_545 2_445 ?
C12 C13 C16 34.6(12) . 2_445 ?
C14 C13 C16 153.3(16) . 2_445 ?
C17 C13 C16 86.1(16) 16_455 2_445 ?
C14 C13 C16 22.9(8) 16_455 2_445 ?
Cl1 C13 C17 172(4) 15_545 15_545 ?
C16 C13 C17 105(3) 16_455 15_545 ?
C15 C13 C17 108.5(16) 16_455 15_545 ?
Cl2 C13 C17 153(3) 2_445 15_545 ?
C17 C13 C17 10.4(14) 2_445 15_545 ?
C12 C13 C17 42.3(8) 15_545 15_545 ?
C12 C13 C17 2.3(9) . 15_545 ?
C14 C13 C17 116.6(13) . 15_545 ?
C17 C13 C17 49.4(13) 16_455 15_545 ?
C14 C13 C17 59.5(6) 16_455 15_545 ?
C16 C13 C17 36.8(8) 2_445 15_545 ?
Cl1 C13 H13A 57(3) 15_545 . ?
C16 C13 H13A 131(3) 16_455 . ?
C15 C13 H13A 18(3) 16_455 . ?
Cl2 C13 H13A 82(3) 2_445 . ?
C17 C13 H13A 134(3) 2_445 . ?
C12 C13 H13A 166(2) 15_545 . ?
C12 C13 H13A 121.3(19) . . ?
C14 C13 H13A 119.9(19) . . ?
C17 C13 H13A 173(2) 16_455 . ?
C14 C13 H13A 64.2(19) 16_455 . ?
C16 C13 H13A 87(2) 2_445 . ?
C17 C13 H13A 124(2) 15_545 . ?
C16 C14 Cl2 45.9(19) 16_455 2_445 ?
C16 C14 Cl1 38(2) 16_455 15_545 ?
Cl2 C14 Cl1 9.2(11) 2_445 15_545 ?
C16 C14 C13 12(2) 16_455 . ?
Cl2 C14 C13 36.1(12) 2_445 . ?
Cl1 C14 C13 27.1(8) 15_545 . ?
C16 C14 C15 108(3) 16_455 . ?
Cl2 C14 C15 153.0(19) 2_445 . ?
Cl1 C14 C15 145.2(16) 15_545 . ?
C13 C14 C15 118.6(13) . . ?
C16 C14 C12 34.8(17) 16_455 15_545 ?
Cl2 C14 C12 80.7(11) 2_445 15_545 ?
Cl1 C14 C12 72.3(11) 15_545 15_545 ?
C13 C14 C12 45.6(10) . 15_545 ?
C15 C14 C12 73.1(13) . 15_545 ?
C16 C14 C17 53(2) 16_455 16_455 ?
Cl2 C14 C17 98.4(15) 2_445 16_455 ?
Cl1 C14 C17 90.0(12) 15_545 16_455 ?
C13 C14 C17 63.3(9) . 16_455 ?
C15 C14 C17 55.3(11) . 16_455 ?
C12 C14 C17 17.7(8) 15_545 16_455 ?
C16 C14 C13 83(2) 16_455 15_545 ?
Cl2 C14 C13 128.3(16) 2_445 15_545 ?
Cl1 C14 C13 120.3(15) 15_545 15_545 ?
C13 C14 C13 93.8(14) . 15_545 ?
C15 C14 C13 24.9(10) . 15_545 ?
C12 C14 C13 48.2(8) 15_545 15_545 ?
C17 C14 C13 30.6(9) 16_455 15_545 ?
C16 C14 C17 18.0(18) 16_455 2_445 ?
Cl2 C14 C17 63.6(11) 2_445 2_445 ?
Cl1 C14 C17 54.9(13) 15_545 2_445 ?
C13 C14 C17 28.1(11) . 2_445 ?
C15 C14 C17 90.5(13) . 2_445 ?
C12 C14 C17 17.6(6) 15_545 2_445 ?
C17 C14 C17 35.2(10) 16_455 2_445 ?
C13 C14 C17 65.8(7) 15_545 2_445 ?
C16 C14 Cl1 98(2) 16_455 2_445 ?
Cl2 C14 Cl1 143.1(16) 2_445 2_445 ?
Cl1 C14 Cl1 135.2(14) 15_545 2_445 ?
C13 C14 Cl1 108.5(11) . 2_445 ?
C15 C14 Cl1 10.1(7) . 2_445 ?
C12 C14 Cl1 63.0(10) 15_545 2_445 ?
C17 C14 Cl1 45.2(7) 16_455 2_445 ?
C13 C14 Cl1 14.9(7) 15_545 2_445 ?
C17 C14 Cl1 80.4(9) 2_445 2_445 ?
C16 C14 H14A 131(3) 16_455 . ?
Cl2 C14 H14A 86(2) 2_445 . ?
Cl1 C14 H14A 94(2) 15_545 . ?
C13 C14 H14A 121(2) . . ?
C15 C14 H14A 120.7(19) . . ?
C12 C14 H14A 166(2) 15_545 . ?
C17 C14 H14A 176(2) 16_455 . ?
C13 C14 H14A 145(2) 15_545 . ?
C17 C14 H14A 149(2) 2_445 . ?
Cl1 C14 H14A 131(2) 2_445 . ?
C16 C14 H13A 114(2) 16_455 15_545 ?
Cl2 C14 H13A 157(3) 2_445 15_545 ?
Cl1 C14 H13A 150.9(19) 15_545 15_545 ?
C13 C14 H13A 125.4(15) . 15_545 ?
C15 C14 H13A 8.8(14) . 15_545 ?
C12 C14 H13A 79.9(11) 15_545 15_545 ?
C17 C14 H13A 62.3(10) 16_455 15_545 ?
C13 C14 H13A 31.8(6) 15_545 15_545 ?
C17 C14 H13A 97.4(10) 2_445 15_545 ?
Cl1 C14 H13A 17.8(7) 2_445 15_545 ?
H14A C14 H13A 114(2) . 15_545 ?
C13 C15 Cl1 46.8(16) 15_545 2_445 ?
C13 C15 Cl2 44.6(17) 15_545 16_455 ?
Cl1 C15 Cl2 3.1(16) 2_445 16_455 ?
C13 C15 C14 106(2) 15_545 . ?
Cl1 C15 C14 153(2) 2_445 . ?
Cl2 C15 C14 150.1(15) 16_455 . ?
C13 C15 C16 18(2) 15_545 . ?
Cl1 C15 C16 30.1(15) 2_445 . ?
Cl2 C15 C16 27.6(9) 16_455 . ?
C14 C15 C16 122.5(14) . . ?
C13 C15 C17 33.6(13) 15_545 16_455 ?
Cl1 C15 C17 79.9(13) 2_445 16_455 ?
Cl2 C15 C17 77.4(11) 16_455 16_455 ?
C14 C15 C17 72.7(13) . 16_455 ?
C16 C15 C17 49.8(13) . 16_455 ?
C13 C15 C16 82.9(16) 15_545 16_455 ?
Cl1 C15 C16 129.6(18) 2_445 16_455 ?
Cl2 C15 C16 127.2(15) 16_455 16_455 ?
C14 C15 C16 23.0(11) . 16_455 ?
C16 C15 C16 99.7(17) . 16_455 ?
C17 C15 C16 49.8(8) 16_455 16_455 ?
C13 C15 C12 48.5(16) 15_545 15_545 ?
Cl1 C15 C12 95.0(18) 2_445 15_545 ?
Cl2 C15 C12 92.6(12) 16_455 15_545 ?
C14 C15 C12 57.6(11) . 15_545 ?
C16 C15 C12 65.0(11) . 15_545 ?
C17 C15 C12 15.2(10) 16_455 15_545 ?
C16 C15 C12 34.7(10) 16_455 15_545 ?
C13 C15 C12 18.6(15) 15_545 2_445 ?
Cl1 C15 C12 64.0(12) 2_445 2_445 ?
Cl2 C15 C12 61.5(12) 16_455 2_445 ?
C14 C15 C12 88.6(13) . 2_445 ?
C16 C15 C12 33.9(12) . 2_445 ?
C17 C15 C12 16.0(7) 16_455 2_445 ?
C16 C15 C12 65.8(9) 16_455 2_445 ?
C12 C15 C12 31.2(11) 15_545 2_445 ?
C13 C15 H15A 134(3) 15_545 . ?
Cl1 C15 H15A 88(2) 2_445 . ?
Cl2 C15 H15A 90.6(19) 16_455 . ?
C14 C15 H15A 119.3(19) . . ?
C16 C15 H15A 118.1(19) . . ?
C17 C15 H15A 168(2) 16_455 . ?
C16 C15 H15A 142(2) 16_455 . ?
C12 C15 H15A 176(2) 15_545 . ?
C12 C15 H15A 152(2) 2_445 . ?
C13 C15 H13A 112(7) 15_545 15_545 ?
Cl1 C15 H13A 75(5) 2_445 15_545 ?
Cl2 C15 H13A 78(5) 16_455 15_545 ?
C14 C15 H13A 128(6) . 15_545 ?
C16 C15 H13A 101(5) . 15_545 ?
C17 C15 H13A 140(7) 16_455 15_545 ?
C16 C15 H13A 142(9) 16_455 15_545 ?
C12 C15 H13A 147(9) 15_545 15_545 ?
C12 C15 H13A 130(6) 2_445 15_545 ?
H15A C15 H13A 31(8) . 15_545 ?
Cl2 C16 C14 82(4) 16_455 15_545 ?
Cl2 C16 C13 77(2) 16_455 15_545 ?
C14 C16 C13 155(5) 15_545 15_545 ?
Cl2 C16 Cl1 28.2(12) 16_455 2_445 ?
C14 C16 Cl1 110(4) 15_545 2_445 ?
C13 C16 Cl1 48.8(16) 15_545 2_445 ?
Cl2 C16 C12 156(3) 16_455 2_445 ?
C14 C16 C12 122(2) 15_545 2_445 ?
C13 C16 C12 79(3) 15_545 2_445 ?
Cl1 C16 C12 128(3) 2_445 2_445 ?
Cl2 C16 C17 126(3) 16_455 16_455 ?
C14 C16 C17 151(3) 15_545 16_455 ?
C13 C16 C17 49(3) 15_545 16_455 ?
Cl1 C16 C17 97(3) 2_445 16_455 ?
C12 C16 C17 30.3(9) 2_445 16_455 ?
Cl2 C16 C17 174(3) 16_455 . ?
C14 C16 C17 103(2) 15_545 . ?
C13 C16 C17 98(3) 15_545 . ?
Cl1 C16 C17 147(3) 2_445 . ?
C12 C16 C17 19.1(13) 2_445 . ?
C17 C16 C17 49.4(13) 16_455 . ?
Cl2 C16 C15 58(2) 16_455 . ?
C14 C16 C15 140(3) 15_545 . ?
C13 C16 C15 19(2) 15_545 . ?
Cl1 C16 C15 30.4(19) 2_445 . ?
C12 C16 C15 97.3(19) 2_445 . ?
C17 C16 C15 67.1(15) 16_455 . ?
C17 C16 C15 116.4(15) . . ?
Cl2 C16 C12 126(2) 16_455 15_545 ?
C14 C16 C12 151(3) 15_545 15_545 ?
C13 C16 C12 49(2) 15_545 15_545 ?
Cl1 C16 C12 98(2) 2_445 15_545 ?
C12 C16 C12 30.2(17) 2_445 15_545 ?
C17 C16 C12 0.5(11) 16_455 15_545 ?
C17 C16 C12 49.2(9) . 15_545 ?
C15 C16 C12 67.3(11) . 15_545 ?
Cl2 C16 C15 131(3) 16_455 15_545 ?
C14 C16 C15 49.4(19) 15_545 15_545 ?
C13 C16 C15 151(3) 15_545 15_545 ?
Cl1 C16 C15 159(3) 2_445 15_545 ?
C12 C16 C15 73.0(10) 2_445 15_545 ?
C17 C16 C15 103.2(10) 16_455 15_545 ?
C17 C16 C15 53.9(9) . 15_545 ?
C15 C16 C15 170.2(17) . 15_545 ?
C12 C16 C15 103.0(14) 15_545 15_545 ?
Cl2 C16 C13 156(3) 16_455 2_445 ?
C14 C16 C13 74.3(18) 15_545 2_445 ?
C13 C16 C13 127(3) 15_545 2_445 ?
Cl1 C16 C13 176(3) 2_445 2_445 ?
C12 C16 C13 48.2(10) 2_445 2_445 ?
C17 C16 C13 78.6(9) 16_455 2_445 ?
C17 C16 C13 29.2(11) . 2_445 ?
C15 C16 C13 145.5(17) . 2_445 ?
C12 C16 C13 78.4(16) 15_545 2_445 ?
C15 C16 C13 24.9(7) 15_545 2_445 ?
Cl2 C16 C12 169(3) 16_455 16_455 ?
C14 C16 C12 109(2) 15_545 16_455 ?
C13 C16 C12 92(3) 15_545 16_455 ?
Cl1 C16 C12 141(3) 2_445 16_455 ?
C12 C16 C12 13.4(10) 2_445 16_455 ?
C17 C16 C12 43.5(7) 16_455 16_455 ?
C17 C16 C12 5.9(10) . 16_455 ?
C15 C16 C12 110.5(14) . 16_455 ?
C12 C16 C12 43.3(13) 15_545 16_455 ?
C15 C16 C12 59.7(7) 15_545 16_455 ?
C13 C16 C12 35.1(8) 2_445 16_455 ?
Cl2 C16 H16A 62(3) 16_455 . ?
C14 C16 H16A 20(3) 15_545 . ?
C13 C16 H16A 137(3) 15_545 . ?
Cl1 C16 H16A 90(3) 2_445 . ?
C12 C16 H16A 142(2) 2_445 . ?
C17 C16 H16A 171(3) 16_455 . ?
C17 C16 H16A 123(2) . . ?
C15 C16 H16A 120(2) . . ?
C12 C16 H16A 171(2) 15_545 . ?
C15 C16 H16A 69(2) 15_545 . ?
C13 C16 H16A 94(2) 2_445 . ?
C12 C16 H16A 129(2) 16_455 . ?
C12 C17 C12 120(6) 2_445 16_455 ?
C12 C17 C13 145(5) 2_445 2_445 ?
C12 C17 C13 96(2) 16_455 2_445 ?
C12 C17 C17 106(3) 2_445 15_545 ?
C12 C17 C17 14(3) 16_455 15_545 ?
C13 C17 C17 109(3) 2_445 15_545 ?
C12 C17 C17 16(3) 2_445 16_455 ?
C12 C17 C17 103(3) 16_455 16_455 ?
C13 C17 C17 161(3) 2_445 16_455 ?
C17 C17 C17 89.99(7) 15_545 16_455 ?
C12 C17 C16 178(4) 2_445 15_545 ?
C12 C17 C16 60(2) 16_455 15_545 ?
C13 C17 C16 35.9(15) 2_445 15_545 ?
C17 C17 C16 73.4(17) 15_545 15_545 ?
C17 C17 C16 163.3(18) 16_455 15_545 ?
C12 C17 C12 38(3) 2_445 15_545 ?
C12 C17 C12 81(3) 16_455 15_545 ?
C13 C17 C12 177(3) 2_445 15_545 ?
C17 C17 C12 68.0(9) 15_545 15_545 ?
C17 C17 C12 22.0(9) 16_455 15_545 ?
C16 C17 C12 141(2) 15_545 15_545 ?
C12 C17 C12 80(4) 2_445 . ?
C12 C17 C12 39(2) 16_455 . ?
C13 C17 C12 135(2) 2_445 . ?
C17 C17 C12 25.7(9) 15_545 . ?
C17 C17 C12 64.4(9) 16_455 . ?
C16 C17 C12 99.1(13) 15_545 . ?
C12 C17 C12 42.4(11) 15_545 . ?
C12 C17 C16 41(4) 2_445 . ?
C12 C17 C16 161(3) 16_455 . ?
C13 C17 C16 104(2) 2_445 . ?
C17 C17 C16 147.2(15) 15_545 . ?
C17 C17 C16 57.3(15) 16_455 . ?
C16 C17 C16 139.4(13) 15_545 . ?
C12 C17 C16 79.3(14) 15_545 . ?
C12 C17 C16 121.6(13) . . ?
C12 C17 C15 118(4) 2_445 15_545 ?
C12 C17 C15 123(3) 16_455 15_545 ?
C13 C17 C15 27.9(13) 2_445 15_545 ?
C17 C17 C15 136.4(19) 15_545 15_545 ?
C17 C17 C15 133.4(19) 16_455 15_545 ?
C16 C17 C15 63.1(10) 15_545 15_545 ?
C12 C17 C15 155(2) 15_545 15_545 ?
C12 C17 C15 162.2(15) . 15_545 ?
C16 C17 C15 76.3(11) . 15_545 ?
C12 C17 Cl1 149(4) 2_445 16_455 ?
C12 C17 Cl1 91(2) 16_455 16_455 ?
C13 C17 Cl1 5.7(16) 2_445 16_455 ?
C17 C17 Cl1 104.9(17) 15_545 16_455 ?
C17 C17 Cl1 165.0(18) 16_455 16_455 ?
C16 C17 Cl1 31.5(9) 15_545 16_455 ?
C12 C17 Cl1 172.3(18) 15_545 16_455 ?
C12 C17 Cl1 130.6(12) . 16_455 ?
C16 C17 Cl1 107.9(11) . 16_455 ?
C15 C17 Cl1 31.6(8) 15_545 16_455 ?
C12 C17 C17 61(3) 2_445 2_445 ?
C12 C17 C17 59(3) 16_455 2_445 ?
C13 C17 C17 154(3) 2_445 2_445 ?
C17 C17 C17 45.00(3) 15_545 2_445 ?
C17 C17 C17 45.00(4) 16_455 2_445 ?
C16 C17 C17 118.4(17) 15_545 2_445 ?
C12 C17 C17 23.1(9) 15_545 2_445 ?
C12 C17 C17 19.4(9) . 2_445 ?
C16 C17 C17 102.2(15) . 2_445 ?
C15 C17 C17 177.2(17) 15_545 2_445 ?
Cl1 C17 C17 149.9(17) 16_455 2_445 ?

_refine_diff_density_max         1.019
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.121

####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2094709'
loop_
_audit_author_name
_audit_author_address
'Gennadii Shilov'
;Institute of Problems of Chemical Physics
Russia
;
_audit_update_record             
;
2021-07-06 deposited with the CCDC.	2021-08-31 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         ?
_chemical_formula_sum            'C46 H36 Br4 Cl2 S32 Zn'
_chemical_formula_weight         2070.58

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'
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'
Br Br -0.2901 2.4595 '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        'I -1'
_space_group_name_Hall           '-I 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+1/2, y+1/2, z+1/2'
'-x, -y, -z'
'-x+1/2, -y+1/2, -z+1/2'

_cell_length_a                   9.4780(3)
_cell_length_b                   9.9772(3)
_cell_length_c                   74.311(2)
_cell_angle_alpha                91.030(3)
_cell_angle_beta                 90.423(2)
_cell_angle_gamma                90.136(3)
_cell_volume                     7025.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    315(1)
_cell_measurement_reflns_used    8358
_cell_measurement_theta_min      2.8649
_cell_measurement_theta_max      29.2756

_exptl_crystal_description       plate
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.958
_exptl_crystal_F_000             4112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    3.689
_exptl_absorpt_correction_T_min  0.83712
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      315(1)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_detector_area_resol_mean 16.2060
_diffrn_reflns_number            26894
_diffrn_reflns_av_unetI/netI     0.1327
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_measurement_method       'ω scans'
_diffrn_standards_decay_%        ?
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -92
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_theta_min         2.871
_diffrn_reflns_theta_max         26.299
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             14185
_reflns_number_gt                7432
_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 1.171.36.20 (Agilent Technologies, 2012)'
_computing_cell_refinement       
'CrysAlisPro 1.171.36.20 (Agilent Technologies, 2012)'
_computing_data_reduction        
'CrysAlisPro 1.171.36.20 (Agilent Technologies, 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0512P)²+30.1289P] 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         14185
_refine_ls_number_parameters     801
_refine_ls_number_restraints     108
_refine_ls_R_factor_all          0.1607
_refine_ls_R_factor_gt           0.0847
_refine_ls_wR_factor_ref         0.1954
_refine_ls_wR_factor_gt          0.1527
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_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
Br1 Br 0.19663(10) 0.75477(12) 0.10538(2) 0.0648(3) Uani 1 1 d . . . . .
Br2 Br -0.21564(11) 0.73772(13) 0.10565(2) 0.0688(3) Uani 1 1 d . . . . .
Br3 Br 0.00429(12) 0.56525(10) 0.14467(2) 0.0639(3) Uani 1 1 d . . . . .
Br4 Br -0.01836(13) 0.95922(11) 0.14284(2) 0.0731(4) Uani 1 1 d . . . . .
Zn1 Zn -0.00871(10) 0.75392(10) 0.12471(2) 0.0419(3) Uani 1 1 d . . . . .
S1 S 0.1446(2) 0.3496(3) -0.04031(4) 0.0520(7) Uani 1 1 d . . . . .
S2 S 0.1202(3) 0.3439(2) -0.00100(3) 0.0487(6) Uani 1 1 d . . . . .
S3 S 0.1180(2) 0.3578(2) 0.04231(3) 0.0473(6) Uani 1 1 d . . . . .
S4 S 0.1396(3) 0.3908(3) 0.08166(4) 0.0564(7) Uani 1 1 d D . . . .
S5 S -0.1286(3) 0.1468(3) 0.08217(4) 0.0565(7) Uani 1 1 d D . . . .
S6 S -0.1157(2) 0.1641(2) 0.04270(3) 0.0473(6) Uani 1 1 d . . . . .
S7 S -0.1204(3) 0.1562(2) -0.00077(3) 0.0480(6) Uani 1 1 d . . . . .
S8 S -0.1447(3) 0.1294(3) -0.03992(4) 0.0533(7) Uani 1 1 d . . . . .
S9 S -0.3789(2) 0.4088(2) 0.02166(3) 0.0462(6) Uani 1 1 d . . . . .
S10 S -0.3471(2) 0.4027(3) 0.06095(3) 0.0522(7) Uani 1 1 d D . . . .
S11 S -0.6346(2) 0.6237(3) 0.06104(3) 0.0466(6) Uani 1 1 d D . . . .
S12 S -0.6167(2) 0.5975(2) 0.02178(3) 0.0465(6) Uani 1 1 d . . . . .
S13 S -0.3816(2) -0.0882(2) 0.02209(3) 0.0465(6) Uani 1 1 d . . . . .
S14 S -0.3614(2) -0.0984(2) 0.06146(3) 0.0461(6) Uani 1 1 d D . . . .
S15 S -0.6476(3) 0.1238(3) 0.06049(4) 0.0539(7) Uani 1 1 d D . . . .
S16 S -0.6179(2) 0.1013(2) 0.02129(3) 0.0468(6) Uani 1 1 d . . . . .
S17 S 0.3390(3) 0.4027(3) 0.18926(4) 0.0613(8) Uani 1 1 d D . . . .
S18 S 0.3298(3) 0.3759(3) 0.22854(4) 0.0571(7) Uani 1 1 d . . . . .
S19 S 0.1677(3) 0.1244(3) 0.22795(4) 0.0578(7) Uani 1 1 d . . . . .
S20 S 0.1475(3) 0.1012(2) 0.18865(4) 0.0580(7) Uani 1 1 d D . . . .
S21 S -0.3531(3) 0.1340(3) 0.22842(4) 0.0613(7) Uani 1 1 d . . . . .
S22 S -0.3708(3) 0.1015(3) 0.18914(4) 0.0656(8) Uani 1 1 d D . . . .
S23 S -0.1412(3) 0.3777(3) 0.18874(4) 0.0578(7) Uani 1 1 d D . . . .
S24 S -0.1545(3) 0.3610(3) 0.22816(4) 0.0607(7) Uani 1 1 d . . . . .
S25 S -0.5964(3) 0.8881(3) 0.29003(4) 0.0694(8) Uani 1 1 d . . . . .
S26 S -0.5780(3) 0.8550(3) 0.25090(4) 0.0598(7) Uani 1 1 d . . . . .
S27 S -0.5809(3) 0.8485(3) 0.20797(4) 0.0570(7) Uani 1 1 d . . . . .
S28 S -0.6107(3) 0.8637(3) 0.16861(4) 0.0652(8) Uani 1 1 d . . . . .
S29 S -0.3785(3) 0.5910(3) 0.16805(4) 0.0622(8) Uani 1 1 d . . . . .
S30 S -0.4000(3) 0.6103(2) 0.20754(3) 0.0513(6) Uani 1 1 d . . . . .
S31 S -0.3997(3) 0.6160(3) 0.25143(4) 0.0552(7) Uani 1 1 d . . . . .
S32 S -0.3807(3) 0.6031(3) 0.29080(4) 0.0626(8) Uani 1 1 d . . . . .
C1 C 0.0259(9) 0.3088(9) -0.05823(13) 0.049(2) Uani 1 1 d . . . . .
H1A H -0.053861 0.369319 -0.057564 0.059 Uiso 1 1 calc R U . . .
H1B H 0.073221 0.324344 -0.069537 0.059 Uiso 1 1 calc R U . . .
C10 C -0.0293(9) 0.1660(9) -0.05843(12) 0.045(2) Uani 1 1 d . U . . .
H10A H 0.050288 0.105065 -0.058118 0.054 Uiso 1 1 calc R U . . .
H10B H -0.079935 0.149355 -0.069645 0.054 Uiso 1 1 calc R U . . .
C6 C 0.009(4) 0.377(4) 0.0990(5) 0.046(4) Uani 0.44(7) 1 d D U P A 1
H6A H 0.046326 0.409459 0.110485 0.055 Uiso 0.44(7) 1 calc R U P A 1
H6B H -0.074413 0.428165 0.096057 0.055 Uiso 0.44(7) 1 calc R U P A 1
C7 C -0.028(4) 0.226(4) 0.1001(3) 0.045(5) Uani 0.44(7) 1 d D U P A 1
H7A H -0.079249 0.213158 0.111178 0.054 Uiso 0.44(7) 1 calc R U P A 1
H7B H 0.060152 0.177381 0.101196 0.054 Uiso 0.44(7) 1 calc R U P A 1
C6' C 0.024(3) 0.338(4) 0.0993(4) 0.046(4) Uani 0.56(7) 1 d D . P A 2
H6'A H 0.063848 0.366389 0.110834 0.055 Uiso 0.56(7) 1 calc R U P A 2
H6'B H -0.066197 0.383169 0.097968 0.055 Uiso 0.56(7) 1 calc R U P A 2
C7' C -0.003(3) 0.186(4) 0.0997(3) 0.045(5) Uani 0.56(7) 1 d D . P A 2
H7'A H -0.040135 0.160469 0.111295 0.054 Uiso 0.56(7) 1 calc R U P A 2
H7'B H 0.084161 0.137320 0.097646 0.054 Uiso 0.56(7) 1 calc R U P A 2
C2 C 0.0546(8) 0.2873(8) -0.02195(13) 0.041(2) Uani 1 1 d . . . . .
C3 C 0.0018(9) 0.2580(8) 0.02989(12) 0.040(2) Uani 1 1 d . . . . .
C4 C -0.0005(8) 0.2530(8) 0.01183(12) 0.038(2) Uani 1 1 d . . . . .
C5 C 0.0560(8) 0.3107(8) 0.06344(13) 0.041(2) Uani 1 1 d . . . . .
C8 C -0.0465(8) 0.2189(8) 0.06334(13) 0.040(2) Uani 1 1 d . . . . .
C9 C -0.0565(9) 0.2005(8) -0.02184(12) 0.040(2) Uani 1 1 d . . . . .
C11 C -0.5006(10) 0.5010(9) 0.00894(11) 0.041(2) Uani 1 1 d . . . . .
C12 C -0.4403(8) 0.4647(8) 0.04282(13) 0.041(2) Uani 1 1 d . . . . .
C13 C -0.5142(11) 0.5888(9) 0.07916(13) 0.044(3) Uani 0.885(16) 1 d D . P B 1
H13A H -0.432572 0.647105 0.078259 0.053 Uiso 0.885(16) 1 calc R U P B 1
H13B H -0.559941 0.609153 0.090516 0.053 Uiso 0.885(16) 1 calc R U P B 1
C14 C -0.4648(12) 0.4429(9) 0.07911(13) 0.049(3) Uani 0.885(16) 1 d D . P B 1
H14A H -0.546684 0.384498 0.078233 0.058 Uiso 0.885(16) 1 calc R U P B 1
H14B H -0.417537 0.425350 0.090441 0.058 Uiso 0.885(16) 1 calc R U P B 1
C13' C -0.574(6) 0.534(9) 0.0804(7) 0.044(3) Uani 0.115(16) 1 d D . P B 2
H13C H -0.593308 0.585533 0.091305 0.053 Uiso 0.115(16) 1 calc R U P B 2
H13D H -0.624415 0.448939 0.081152 0.053 Uiso 0.115(16) 1 calc R U P B 2
C14' C -0.414(6) 0.508(8) 0.0788(8) 0.049(3) Uani 0.115(16) 1 d D . P B 2
H14C H -0.382540 0.469277 0.090096 0.058 Uiso 0.115(16) 1 calc R U P B 2
H14D H -0.367845 0.594188 0.077955 0.058 Uiso 0.115(16) 1 calc R U P B 2
C15 C -0.5504(8) 0.5507(8) 0.04278(11) 0.034(2) Uani 1 1 d . . . . .
C16 C -0.5010(9) 0.0022(8) 0.00894(11) 0.037(2) Uani 1 1 d . . . . .
C17 C -0.4488(8) -0.0329(8) 0.04283(13) 0.038(2) Uani 1 1 d . . . . .
C18 C -0.4812(14) -0.0566(10) 0.07957(17) 0.052(4) Uani 0.750(12) 1 d D . P C 1
H18A H -0.564083 -0.113566 0.078717 0.063 Uiso 0.750(12) 1 calc R U P C 1
H18B H -0.435317 -0.072188 0.091055 0.063 Uiso 0.750(12) 1 calc R U P C 1
C19 C -0.5254(11) 0.0911(10) 0.07851(14) 0.047(3) Uani 0.750(12) 1 d D U P C 1
H19A H -0.441749 0.145751 0.076940 0.056 Uiso 0.750(12) 1 calc R U P C 1
H19B H -0.568180 0.118041 0.089823 0.056 Uiso 0.750(12) 1 calc R U P C 1
C18' C -0.445(3) -0.008(4) 0.0796(4) 0.052(4) Uani 0.250(12) 1 d D U P C 2
H18C H -0.423628 -0.053673 0.090731 0.063 Uiso 0.250(12) 1 calc R U P C 2
H18D H -0.402572 0.080432 0.080525 0.063 Uiso 0.250(12) 1 calc R U P C 2
C19' C -0.607(3) 0.009(3) 0.0782(4) 0.047(3) Uani 0.250(12) 1 d D U P C 2
H19C H -0.643189 0.042937 0.089541 0.056 Uiso 0.250(12) 1 calc R U P C 2
H19D H -0.650619 -0.077399 0.075614 0.056 Uiso 0.250(12) 1 calc R U P C 2
C20 C -0.5564(8) 0.0537(8) 0.04250(12) 0.036(2) Uani 1 1 d . . . . .
C21 C 0.2357(12) 0.3315(10) 0.17128(14) 0.057(4) Uani 0.795(12) 1 d D U P D 1
H21A H 0.138820 0.360891 0.172621 0.069 Uiso 0.795(12) 1 calc R U P D 1
H21B H 0.270137 0.365622 0.159982 0.069 Uiso 0.795(12) 1 calc R U P D 1
C25 C 0.2381(14) 0.1783(10) 0.17036(15) 0.057(4) Uani 0.795(12) 1 d D . P D 1
H25A H 0.335478 0.148495 0.170370 0.069 Uiso 0.795(12) 1 calc R U P D 1
H25B H 0.195113 0.148374 0.159104 0.069 Uiso 0.795(12) 1 calc R U P D 1
C21' C 0.323(4) 0.268(3) 0.1730(5) 0.057(4) Uani 0.205(12) 1 d D . P D 2
H21C H 0.353038 0.296051 0.161172 0.069 Uiso 0.205(12) 1 calc R U P D 2
H21D H 0.377570 0.190912 0.176524 0.069 Uiso 0.205(12) 1 calc R U P D 2
C25' C 0.163(4) 0.236(4) 0.1730(6) 0.057(4) Uani 0.205(12) 1 d D . P D 2
H25C H 0.130508 0.207844 0.161054 0.069 Uiso 0.205(12) 1 calc R U P D 2
H25D H 0.108625 0.313170 0.176901 0.069 Uiso 0.205(12) 1 calc R U P D 2
C22 C 0.2822(9) 0.3088(8) 0.20743(13) 0.043(2) Uani 1 1 d . . . . .
C23 C 0.2494(10) 0.2510(9) 0.24078(12) 0.045(2) Uani 1 1 d . . . . .
C24 C 0.2085(9) 0.1944(9) 0.20732(12) 0.040(2) Uani 1 1 d . . . . .
C26 C -0.2518(11) 0.2494(10) 0.24082(13) 0.053(3) Uani 1 1 d . . . . .
C27 C -0.3019(10) 0.1921(9) 0.20749(14) 0.053(3) Uani 1 1 d . . . . .
C28 C -0.3366(12) 0.2155(12) 0.17112(15) 0.058(4) Uani 0.810(14) 1 d D U P E 1
H28A H -0.360294 0.171726 0.159727 0.070 Uiso 0.810(14) 1 calc R U P E 1
H28B H -0.397107 0.293248 0.172497 0.070 Uiso 0.810(14) 1 calc R U P E 1
C29 C -0.1821(11) 0.2620(13) 0.17070(17) 0.058(4) Uani 0.810(14) 1 d D . P E 1
H29A H -0.163923 0.304434 0.159301 0.069 Uiso 0.810(14) 1 calc R U P E 1
H29B H -0.120878 0.184533 0.171537 0.069 Uiso 0.810(14) 1 calc R U P E 1
C28' C -0.247(5) 0.138(4) 0.1717(5) 0.058(4) Uani 0.190(14) 1 d D . P E 2
H28C H -0.156374 0.098446 0.174447 0.070 Uiso 0.190(14) 1 calc R U P E 2
H28D H -0.280635 0.100757 0.160279 0.070 Uiso 0.190(14) 1 calc R U P E 2
C29' C -0.234(7) 0.292(4) 0.1707(7) 0.058(4) Uani 0.190(14) 1 d D . P E 2
H29C H -0.328509 0.329062 0.170033 0.069 Uiso 0.190(14) 1 calc R U P E 2
H29D H -0.187314 0.313062 0.159519 0.069 Uiso 0.190(14) 1 calc R U P E 2
C30 C -0.2084(9) 0.2954(9) 0.20731(14) 0.047(2) Uani 1 1 d . . . . .
C31 C -0.4257(10) 0.7148(10) 0.30911(15) 0.062(3) Uani 1 1 d . U . . .
H31A H -0.418680 0.665899 0.320236 0.074 Uiso 1 1 calc R U . . .
H31B H -0.356281 0.786396 0.309700 0.074 Uiso 1 1 calc R U . . .
C32 C -0.5654(10) 0.7748(10) 0.30811(13) 0.055(3) Uani 1 1 d . U . . .
H32A H -0.582535 0.822623 0.319365 0.066 Uiso 1 1 calc R U . . .
H32B H -0.634405 0.703050 0.307140 0.066 Uiso 1 1 calc R U . . .
C33 C -0.5288(10) 0.7956(9) 0.27203(13) 0.047(2) Uani 1 1 d . . . . .
C34 C -0.4884(9) 0.7337(9) 0.23844(12) 0.042(2) Uani 1 1 d . . . . .
C35 C -0.4881(9) 0.7303(9) 0.22031(12) 0.044(2) Uani 1 1 d . . . . .
C36 C -0.5352(9) 0.7829(9) 0.18688(13) 0.046(2) Uani 1 1 d . . . . .
C37 C -0.5810(11) 0.7412(10) 0.15129(14) 0.061(3) Uani 1 1 d . U . . .
H37A H -0.638779 0.662965 0.153516 0.073 Uiso 1 1 calc R U . . .
H37B H -0.610117 0.777412 0.139816 0.073 Uiso 1 1 calc R U . . .
C38 C -0.4297(11) 0.6998(10) 0.15021(15) 0.067(3) Uani 1 1 d . U . . .
H38A H -0.370500 0.779216 0.150658 0.080 Uiso 1 1 calc R U . . .
H38B H -0.413964 0.654328 0.138754 0.080 Uiso 1 1 calc R U . . .
C39 C -0.4495(9) 0.6759(9) 0.18653(12) 0.042(2) Uani 1 1 d . . . . .
C40 C -0.4462(9) 0.6862(9) 0.27202(12) 0.044(2) Uani 1 1 d . . . . .
Cl2 Cl -0.3038(3) 0.3824(3) 0.12523(4) 0.0738(9) Uani 1 1 d . . . . .
Cl1 Cl -0.6311(3) 0.4454(3) 0.12387(5) 0.0762(9) Uani 1 1 d . . . . .
C41 C -0.5671(12) 0.2832(10) 0.12489(13) 0.056(3) Uani 1 1 d . . . . .
C46 C -0.4287(11) 0.2560(13) 0.12499(15) 0.067(3) Uani 1 1 d . . . . .
C45 C -0.3726(12) 0.1094(13) 0.12500(13) 0.068(3) Uani 1 1 d . . . . .
H45A H -0.277653 0.086157 0.124835 0.081 Uiso 1 1 calc R U . . .
C42 C -0.6744(12) 0.1763(12) 0.12524(14) 0.065(3) Uani 1 1 d . . . . .
H42A H -0.770373 0.195241 0.125385 0.078 Uiso 1 1 calc R U . . .
C43 C -0.6278(15) 0.0548(13) 0.12533(14) 0.083(4) Uani 1 1 d . . . . .
H43A H -0.691115 -0.016546 0.125435 0.099 Uiso 1 1 calc R U . . .
C44 C -0.4713(16) 0.0279(13) 0.12526(18) 0.086(4) Uani 1 1 d . U . . .
H44A H -0.445434 -0.061899 0.125428 0.104 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
Br1 Zn1 2.4272(14) . ?
Br2 Zn1 2.4143(15) . ?
Br3 Zn1 2.4201(15) . ?
Br4 Zn1 2.4339(15) . ?
S1 C2 1.738(9) . ?
S1 C1 1.778(10) . ?
S2 C2 1.756(10) . ?
S2 C4 1.756(8) . ?
S3 C3 1.733(9) . ?
S3 C5 1.752(9) . ?
S4 C5 1.744(10) . ?
S4 C6' 1.804(9) . ?
S4 C6 1.804(10) . ?
S5 C8 1.769(9) . ?
S5 C7' 1.794(9) . ?
S5 C7 1.802(10) . ?
S6 C8 1.742(10) . ?
S6 C3 1.752(8) . ?
S7 C4 1.746(9) . ?
S7 C9 1.746(9) . ?
S8 C9 1.718(10) . ?
S8 C10 1.806(9) . ?
S9 C11 1.758(9) . ?
S9 C12 1.762(10) . ?
S10 C12 1.730(10) . ?
S10 C14 1.798(7) . ?
S10 C14' 1.797(10) . ?
S11 C15 1.729(9) . ?
S11 C13 1.797(7) . ?
S11 C13' 1.802(10) . ?
S12 C11 1.743(9) . ?
S12 C15 1.750(8) . ?
S13 C16 1.751(9) . ?
S13 C17 1.753(9) . ?
S14 C17 1.746(9) . ?
S14 C18' 1.798(10) . ?
S14 C18 1.810(8) . ?
S15 C20 1.734(9) . ?
S15 C19 1.798(8) . ?
S15 C19' 1.802(10) . ?
S16 C16 1.742(9) . ?
S16 C20 1.750(9) . ?
S17 C22 1.745(9) . ?
S17 C21 1.787(8) . ?
S17 C21' 1.799(10) . ?
S18 C23 1.734(9) . ?
S18 C22 1.750(10) . ?
S19 C24 1.741(9) . ?
S19 C23 1.745(10) . ?
S20 C24 1.750(9) . ?
S20 C25 1.797(8) . ?
S20 C25' 1.801(10) . ?
S21 C27 1.741(10) . ?
S21 C26 1.744(10) . ?
S22 C27 1.745(10) . ?
S22 C28' 1.793(10) . ?
S22 C28 1.803(8) . ?
S23 C30 1.742(10) . ?
S23 C29 1.793(8) . ?
S23 C29' 1.800(10) . ?
S24 C26 1.739(10) . ?
S24 C30 1.744(10) . ?
S25 C33 1.739(10) . ?
S25 C32 1.794(10) . ?
S26 C34 1.738(9) . ?
S26 C33 1.748(10) . ?
S27 C35 1.743(9) . ?
S27 C36 1.745(10) . ?
S28 C36 1.742(10) . ?
S28 C37 1.783(10) . ?
S29 C39 1.741(9) . ?
S29 C38 1.793(11) . ?
S30 C35 1.734(10) . ?
S30 C39 1.764(9) . ?
S31 C40 1.732(9) . ?
S31 C34 1.746(9) . ?
S32 C40 1.747(10) . ?
S32 C31 1.798(10) . ?
C1 C10 1.516(11) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C6 C7 1.545(10) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C6' C7' 1.540(9) . ?
C6' H6'A 0.9700 . ?
C6' H6'B 0.9700 . ?
C7' H7'A 0.9700 . ?
C7' H7'B 0.9700 . ?
C2 C9 1.362(11) . ?
C3 C4 1.342(12) . ?
C5 C8 1.334(11) . ?
C11 C11 1.329(16) 3_465 ?
C12 C15 1.353(11) . ?
C13 C14 1.531(8) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C13' C14' 1.550(10) . ?
C13' H13C 0.9700 . ?
C13' H13D 0.9700 . ?
C14' H14C 0.9700 . ?
C14' H14D 0.9700 . ?
C16 C16 1.329(16) 3_455 ?
C17 C20 1.339(11) . ?
C18 C19 1.537(9) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C18' C19' 1.546(10) . ?
C18' H18C 0.9700 . ?
C18' H18D 0.9700 . ?
C19' H19C 0.9700 . ?
C19' H19D 0.9700 . ?
C21 C25 1.529(9) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C21' C25' 1.547(10) . ?
C21' H21C 0.9700 . ?
C21' H21D 0.9700 . ?
C25' H25C 0.9700 . ?
C25' H25D 0.9700 . ?
C22 C24 1.336(11) . ?
C23 C23 1.371(18) 4 ?
C26 C26 1.36(2) 4_455 ?
C27 C30 1.359(12) . ?
C28 C29 1.536(9) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C28' C29' 1.549(10) . ?
C28' H28C 0.9700 . ?
C28' H28D 0.9700 . ?
C29' H29C 0.9700 . ?
C29' H29D 0.9700 . ?
C31 C32 1.456(12) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C40 1.345(12) . ?
C34 C35 1.347(12) . ?
C36 C39 1.342(12) . ?
C37 C38 1.496(13) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
Cl2 C46 1.727(11) . ?
Cl1 C41 1.732(10) . ?
C41 C46 1.341(13) . ?
C41 C42 1.473(14) . ?
C46 C45 1.557(16) . ?
C45 C44 1.238(14) . ?
C45 H45A 0.9300 . ?
C42 C43 1.291(15) . ?
C42 H42A 0.9300 . ?
C43 C44 1.508(17) . ?
C43 H43A 0.9300 . ?
C44 H44A 0.9300 . ?

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
Br2 Zn1 Br3 110.73(5) . . ?
Br2 Zn1 Br1 107.77(6) . . ?
Br3 Zn1 Br1 109.55(6) . . ?
Br2 Zn1 Br4 109.65(6) . . ?
Br3 Zn1 Br4 108.60(6) . . ?
Br1 Zn1 Br4 110.54(6) . . ?
C2 S1 C1 101.3(4) . . ?
C2 S2 C4 95.3(4) . . ?
C3 S3 C5 95.8(4) . . ?
C5 S4 C6' 98.9(12) . . ?
C5 S4 C6 101.9(15) . . ?
C8 S5 C7' 101.3(9) . . ?
C8 S5 C7 100.0(12) . . ?
C8 S6 C3 94.6(4) . . ?
C4 S7 C9 96.1(4) . . ?
C9 S8 C10 102.5(4) . . ?
C11 S9 C12 95.7(4) . . ?
C12 S10 C14 100.9(5) . . ?
C12 S10 C14' 101(3) . . ?
C15 S11 C13 102.0(4) . . ?
C15 S11 C13' 106(3) . . ?
C11 S12 C15 96.3(4) . . ?
C16 S13 C17 95.4(4) . . ?
C17 S14 C18' 101.3(14) . . ?
C17 S14 C18 102.0(5) . . ?
C20 S15 C19 100.1(5) . . ?
C20 S15 C19' 101.7(11) . . ?
C16 S16 C20 96.0(4) . . ?
C22 S17 C21 101.4(5) . . ?
C22 S17 C21' 95.2(16) . . ?
C23 S18 C22 95.3(4) . . ?
C24 S19 C23 94.8(4) . . ?
C24 S20 C25 102.4(5) . . ?
C24 S20 C25' 95.4(18) . . ?
C27 S21 C26 95.1(5) . . ?
C27 S22 C28' 102.4(17) . . ?
C27 S22 C28 100.8(5) . . ?
C30 S23 C29 102.0(6) . . ?
C30 S23 C29' 101(2) . . ?
C26 S24 C30 95.4(5) . . ?
C33 S25 C32 100.6(5) . . ?
C34 S26 C33 96.1(4) . . ?
C35 S27 C36 95.6(5) . . ?
C36 S28 C37 100.1(5) . . ?
C39 S29 C38 100.7(5) . . ?
C35 S30 C39 95.4(4) . . ?
C40 S31 C34 95.6(5) . . ?
C40 S32 C31 102.8(5) . . ?
C10 C1 S1 115.1(6) . . ?
C10 C1 H1A 108.5 . . ?
S1 C1 H1A 108.5 . . ?
C10 C1 H1B 108.5 . . ?
S1 C1 H1B 108.5 . . ?
H1A C1 H1B 107.5 . . ?
C1 C10 S8 113.8(7) . . ?
C1 C10 H10A 108.8 . . ?
S8 C10 H10A 108.8 . . ?
C1 C10 H10B 108.8 . . ?
S8 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
C7 C6 S4 106(2) . . ?
C7 C6 H6A 110.5 . . ?
S4 C6 H6A 110.5 . . ?
C7 C6 H6B 110.5 . . ?
S4 C6 H6B 110.5 . . ?
H6A C6 H6B 108.7 . . ?
C6 C7 S5 120(3) . . ?
C6 C7 H7A 107.4 . . ?
S5 C7 H7A 107.4 . . ?
C6 C7 H7B 107.4 . . ?
S5 C7 H7B 107.4 . . ?
H7A C7 H7B 107.0 . . ?
C7' C6' S4 114.4(17) . . ?
C7' C6' H6'A 108.7 . . ?
S4 C6' H6'A 108.7 . . ?
C7' C6' H6'B 108.7 . . ?
S4 C6' H6'B 108.7 . . ?
H6'A C6' H6'B 107.6 . . ?
C6' C7' S5 107(2) . . ?
C6' C7' H7'A 110.3 . . ?
S5 C7' H7'A 110.3 . . ?
C6' C7' H7'B 110.3 . . ?
S5 C7' H7'B 110.3 . . ?
H7'A C7' H7'B 108.5 . . ?
C9 C2 S1 128.6(8) . . ?
C9 C2 S2 117.2(7) . . ?
S1 C2 S2 114.2(5) . . ?
C4 C3 S3 123.3(7) . . ?
C4 C3 S6 121.8(7) . . ?
S3 C3 S6 114.9(5) . . ?
C3 C4 S7 123.5(7) . . ?
C3 C4 S2 121.8(7) . . ?
S7 C4 S2 114.7(5) . . ?
C8 C5 S4 129.4(7) . . ?
C8 C5 S3 116.0(7) . . ?
S4 C5 S3 114.6(5) . . ?
C5 C8 S6 118.5(7) . . ?
C5 C8 S5 127.4(8) . . ?
S6 C8 S5 114.0(5) . . ?
C2 C9 S8 128.2(7) . . ?
C2 C9 S7 116.7(7) . . ?
S8 C9 S7 115.1(5) . . ?
C11 C11 S12 123.7(10) 3_465 . ?
C11 C11 S9 122.0(10) 3_465 . ?
S12 C11 S9 114.3(5) . . ?
C15 C12 S10 128.9(7) . . ?
C15 C12 S9 116.7(7) . . ?
S10 C12 S9 114.4(5) . . ?
C14 C13 S11 112.9(7) . . ?
C14 C13 H13A 109.0 . . ?
S11 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
S11 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C13 C14 S10 113.2(7) . . ?
C13 C14 H14A 108.9 . . ?
S10 C14 H14A 108.9 . . ?
C13 C14 H14B 108.9 . . ?
S10 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
C14' C13' S11 109(5) . . ?
C14' C13' H13C 109.8 . . ?
S11 C13' H13C 109.8 . . ?
C14' C13' H13D 109.8 . . ?
S11 C13' H13D 109.8 . . ?
H13C C13' H13D 108.3 . . ?
C13' C14' S10 120(5) . . ?
C13' C14' H14C 107.3 . . ?
S10 C14' H14C 107.3 . . ?
C13' C14' H14D 107.3 . . ?
S10 C14' H14D 107.3 . . ?
H14C C14' H14D 106.9 . . ?
C12 C15 S11 128.2(7) . . ?
C12 C15 S12 117.0(7) . . ?
S11 C15 S12 114.8(5) . . ?
C16 C16 S16 123.2(9) 3_455 . ?
C16 C16 S13 122.4(9) 3_455 . ?
S16 C16 S13 114.3(5) . . ?
C20 C17 S14 128.6(7) . . ?
C20 C17 S13 117.4(7) . . ?
S14 C17 S13 114.0(5) . . ?
C19 C18 S14 110.1(7) . . ?
C19 C18 H18A 109.6 . . ?
S14 C18 H18A 109.6 . . ?
C19 C18 H18B 109.6 . . ?
S14 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
C18 C19 S15 113.6(9) . . ?
C18 C19 H19A 108.8 . . ?
S15 C19 H19A 108.8 . . ?
C18 C19 H19B 108.8 . . ?
S15 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
C19' C18' S14 116(2) . . ?
C19' C18' H18C 108.2 . . ?
S14 C18' H18C 108.2 . . ?
C19' C18' H18D 108.2 . . ?
S14 C18' H18D 108.2 . . ?
H18C C18' H18D 107.3 . . ?
C18' C19' S15 109(2) . . ?
C18' C19' H19C 109.8 . . ?
S15 C19' H19C 109.8 . . ?
C18' C19' H19D 109.8 . . ?
S15 C19' H19D 109.8 . . ?
H19C C19' H19D 108.3 . . ?
C17 C20 S15 128.5(7) . . ?
C17 C20 S16 116.8(7) . . ?
S15 C20 S16 114.7(5) . . ?
C25 C21 S17 114.0(8) . . ?
C25 C21 H21A 108.7 . . ?
S17 C21 H21A 108.7 . . ?
C25 C21 H21B 108.7 . . ?
S17 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
C21 C25 S20 113.5(8) . . ?
C21 C25 H25A 108.9 . . ?
S20 C25 H25A 108.9 . . ?
C21 C25 H25B 108.9 . . ?
S20 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
C25' C21' S17 103(3) . . ?
C25' C21' H21C 111.1 . . ?
S17 C21' H21C 111.1 . . ?
C25' C21' H21D 111.1 . . ?
S17 C21' H21D 111.1 . . ?
H21C C21' H21D 109.1 . . ?
C21' C25' S20 104(2) . . ?
C21' C25' H25C 111.0 . . ?
S20 C25' H25C 111.0 . . ?
C21' C25' H25D 111.0 . . ?
S20 C25' H25D 111.0 . . ?
H25C C25' H25D 109.0 . . ?
C24 C22 S17 129.0(8) . . ?
C24 C22 S18 116.6(7) . . ?
S17 C22 S18 114.4(5) . . ?
C23 C23 S18 123.2(10) 4 . ?
C23 C23 S19 121.6(10) 4 . ?
S18 C23 S19 115.2(5) . . ?
C22 C24 S19 118.0(7) . . ?
C22 C24 S20 127.9(7) . . ?
S19 C24 S20 114.1(5) . . ?
C26 C26 S24 122.5(10) 4_455 . ?
C26 C26 S21 122.1(10) 4_455 . ?
S24 C26 S21 115.3(6) . . ?
C30 C27 S21 117.3(8) . . ?
C30 C27 S22 127.9(8) . . ?
S21 C27 S22 114.7(5) . . ?
C29 C28 S22 112.6(9) . . ?
C29 C28 H28A 109.1 . . ?
S22 C28 H28A 109.1 . . ?
C29 C28 H28B 109.1 . . ?
S22 C28 H28B 109.1 . . ?
H28A C28 H28B 107.8 . . ?
C28 C29 S23 112.0(8) . . ?
C28 C29 H29A 109.2 . . ?
S23 C29 H29A 109.2 . . ?
C28 C29 H29B 109.2 . . ?
S23 C29 H29B 109.2 . . ?
H29A C29 H29B 107.9 . . ?
C29' C28' S22 108(4) . . ?
C29' C28' H28C 110.2 . . ?
S22 C28' H28C 110.2 . . ?
C29' C28' H28D 110.2 . . ?
S22 C28' H28D 110.2 . . ?
H28C C28' H28D 108.5 . . ?
C28' C29' S23 117(3) . . ?
C28' C29' H29C 107.9 . . ?
S23 C29' H29C 107.9 . . ?
C28' C29' H29D 107.9 . . ?
S23 C29' H29D 107.9 . . ?
H29C C29' H29D 107.2 . . ?
C27 C30 S23 128.1(8) . . ?
C27 C30 S24 116.7(8) . . ?
S23 C30 S24 115.0(5) . . ?
C32 C31 S32 115.7(8) . . ?
C32 C31 H31A 108.4 . . ?
S32 C31 H31A 108.4 . . ?
C32 C31 H31B 108.4 . . ?
S32 C31 H31B 108.4 . . ?
H31A C31 H31B 107.4 . . ?
C31 C32 S25 116.6(7) . . ?
C31 C32 H32A 108.1 . . ?
S25 C32 H32A 108.1 . . ?
C31 C32 H32B 108.1 . . ?
S25 C32 H32B 108.1 . . ?
H32A C32 H32B 107.3 . . ?
C40 C33 S25 129.7(8) . . ?
C40 C33 S26 116.1(7) . . ?
S25 C33 S26 114.2(5) . . ?
C35 C34 S26 122.8(7) . . ?
C35 C34 S31 122.9(7) . . ?
S26 C34 S31 114.3(5) . . ?
C34 C35 S30 123.8(7) . . ?
C34 C35 S27 121.1(8) . . ?
S30 C35 S27 115.1(5) . . ?
C39 C36 S28 127.6(8) . . ?
C39 C36 S27 117.3(7) . . ?
S28 C36 S27 115.1(5) . . ?
C38 C37 S28 112.5(8) . . ?
C38 C37 H37A 109.1 . . ?
S28 C37 H37A 109.1 . . ?
C38 C37 H37B 109.1 . . ?
S28 C37 H37B 109.1 . . ?
H37A C37 H37B 107.8 . . ?
C37 C38 S29 112.8(7) . . ?
C37 C38 H38A 109.0 . . ?
S29 C38 H38A 109.0 . . ?
C37 C38 H38B 109.0 . . ?
S29 C38 H38B 109.0 . . ?
H38A C38 H38B 107.8 . . ?
C36 C39 S29 129.0(7) . . ?
C36 C39 S30 116.6(7) . . ?
S29 C39 S30 114.4(5) . . ?
C33 C40 S31 117.9(7) . . ?
C33 C40 S32 127.0(7) . . ?
S31 C40 S32 115.1(6) . . ?
C46 C41 C42 121.8(10) . . ?
C46 C41 Cl1 122.3(9) . . ?
C42 C41 Cl1 115.9(8) . . ?
C41 C46 C45 121.8(10) . . ?
C41 C46 Cl2 121.4(10) . . ?
C45 C46 Cl2 116.8(8) . . ?
C44 C45 C46 111.0(11) . . ?
C44 C45 H45A 124.5 . . ?
C46 C45 H45A 124.5 . . ?
C43 C42 C41 116.3(11) . . ?
C43 C42 H42A 121.8 . . ?
C41 C42 H42A 121.8 . . ?
C42 C43 C44 120.3(11) . . ?
C42 C43 H43A 119.8 . . ?
C44 C43 H43A 119.8 . . ?
C45 C44 C43 128.7(13) . . ?
C45 C44 H44A 115.6 . . ?
C43 C44 H44A 115.6 . . ?

_refine_diff_density_max         0.824
_refine_diff_density_min         -0.773
_refine_diff_density_rms         0.143

####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2094705'
loop_
_audit_author_name
_audit_author_address
'Gennadii Shilov'
;Institute of Problems of Chemical Physics
Russia
;
_audit_update_record             
;
2021-07-06 deposited with the CCDC.	2021-08-31 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         ?
_chemical_formula_sum            'C46 H36 Br4 Cl2 S32 Zn'
_chemical_formula_weight         2070.58

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'
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'
Br Br -0.2901 2.4595 '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        'I -1'
_space_group_name_Hall           '-I 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+1/2, y+1/2, z+1/2'
'-x, -y, -z'
'-x+1/2, -y+1/2, -z+1/2'

_cell_length_a                   9.31052(18)
_cell_length_b                   9.9603(2)
_cell_length_c                   74.2011(15)
_cell_angle_alpha                91.3016(16)
_cell_angle_beta                 90.4551(16)
_cell_angle_gamma                90.3631(16)
_cell_volume                     6879.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(1)
_cell_measurement_reflns_used    12366
_cell_measurement_theta_min      2.8948
_cell_measurement_theta_max      29.3090

_exptl_crystal_description       plate
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.999
_exptl_crystal_F_000             4112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    3.768
_exptl_absorpt_correction_T_min  0.83704
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      180(1)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_detector_area_resol_mean 16.2060
_diffrn_reflns_number            26591
_diffrn_reflns_av_unetI/netI     0.0980
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_measurement_method       'ω scans'
_diffrn_standards_decay_%        ?
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -92
_diffrn_reflns_limit_l_max       80
_diffrn_reflns_theta_min         2.901
_diffrn_reflns_theta_max         26.299
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             13884
_reflns_number_gt                10464
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0125P)²+78.8197P] 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         13884
_refine_ls_number_parameters     766
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1027
_refine_ls_R_factor_gt           0.0776
_refine_ls_wR_factor_ref         0.1314
_refine_ls_wR_factor_gt          0.1211
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_restrained_S_all      1.113
_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
Br1 Br 0.19703(8) 0.75558(8) 0.10517(2) 0.0273(2) Uani 1 1 d . . . . .
Br2 Br -0.22127(9) 0.73456(9) 0.10563(2) 0.0302(2) Uani 1 1 d . . . . .
Br3 Br 0.00624(9) 0.56926(8) 0.14510(2) 0.02718(19) Uani 1 1 d . . . . .
Br4 Br -0.02341(9) 0.96383(8) 0.14250(2) 0.0296(2) Uani 1 1 d . . . . .
Zn5 Zn -0.01050(9) 0.75521(8) 0.12476(2) 0.0176(2) Uani 1 1 d . . . . .
S30 S -0.3954(2) 0.60075(18) 0.20720(3) 0.0193(4) Uani 1 1 d . . . . .
S27 S -0.5746(2) 0.84215(19) 0.20792(3) 0.0203(4) Uani 1 1 d . . . . .
S3 S 0.1187(2) 0.36146(19) 0.04244(3) 0.0201(4) Uani 1 1 d . . . . .
S24 S -0.1503(2) 0.36002(19) 0.22807(3) 0.0224(4) Uani 1 1 d . . . . .
S28 S -0.6073(2) 0.85923(19) 0.16851(3) 0.0230(4) Uani 1 1 d . . . . .
S14 S -0.35892(19) -0.09920(19) 0.06161(3) 0.0190(4) Uani 1 1 d . . . . .
S31 S -0.3929(2) 0.60768(19) 0.25153(3) 0.0213(4) Uani 1 1 d . . . . .
S26 S -0.5733(2) 0.84894(19) 0.25064(3) 0.0231(4) Uani 1 1 d . . . . .
S9 S -0.3785(2) 0.40892(19) 0.02177(3) 0.0200(4) Uani 1 1 d . . . . .
S18 S 0.3251(2) 0.37808(19) 0.22843(3) 0.0236(4) Uani 1 1 d . . . . .
S21 S -0.3597(2) 0.1362(2) 0.22832(3) 0.0245(5) Uani 1 1 d . . . . .
S2 S 0.1199(2) 0.34484(19) -0.00096(3) 0.0212(4) Uani 1 1 d . . . . .
S16 S -0.6161(2) 0.10582(19) 0.02143(3) 0.0198(4) Uani 1 1 d . . . . .
S6 S -0.1175(2) 0.16329(18) 0.04301(3) 0.0193(4) Uani 1 1 d . . . . .
S23 S -0.1375(2) 0.37723(19) 0.18864(3) 0.0212(4) Uani 1 1 d . . . . .
S7 S -0.1237(2) 0.15364(19) -0.00066(3) 0.0202(4) Uani 1 1 d . . . . .
S12 S -0.6177(2) 0.60057(19) 0.02176(3) 0.0199(4) Uani 1 1 d . . . . .
S10 S -0.3444(2) 0.4047(2) 0.06113(3) 0.0226(4) Uani 1 1 d . . . . .
S15 S -0.6452(2) 0.1303(2) 0.06072(3) 0.0237(4) Uani 1 1 d . . . . .
S4 S 0.1435(2) 0.3960(2) 0.08187(3) 0.0233(4) Uani 1 1 d . . . . .
S20 S 0.1448(2) 0.09526(19) 0.18854(3) 0.0227(4) Uani 1 1 d . . . . .
S22 S -0.3759(2) 0.10119(19) 0.18887(3) 0.0252(5) Uani 1 1 d . . . . .
S19 S 0.1681(2) 0.12063(19) 0.22804(3) 0.0240(4) Uani 1 1 d . . . . .
S8 S -0.1493(2) 0.1246(2) -0.03998(3) 0.0234(4) Uani 1 1 d . . . . .
S32 S -0.3734(2) 0.5990(2) 0.29099(3) 0.0260(5) Uani 1 1 d . . . . .
S11 S -0.63614(19) 0.62887(19) 0.06110(3) 0.0189(4) Uani 1 1 d . . . . .
S13 S -0.3799(2) -0.08950(19) 0.02204(3) 0.0194(4) Uani 1 1 d . . . . .
S25 S -0.5921(2) 0.8863(2) 0.28976(3) 0.0268(5) Uani 1 1 d . . . . .
S29 S -0.3758(2) 0.57995(19) 0.16745(3) 0.0238(4) Uani 1 1 d . . . . .
S5 S -0.1294(2) 0.1478(2) 0.08264(3) 0.0236(4) Uani 1 1 d . . . . .
S1 S 0.1458(2) 0.3481(2) -0.04027(3) 0.0219(4) Uani 1 1 d . . . . .
S17 S 0.3312(2) 0.40501(19) 0.18909(3) 0.0247(5) Uani 1 1 d . . . . .
C9 C -0.0567(8) 0.1986(7) -0.02169(10) 0.0169(16) Uani 1 1 d . . . . .
C39 C -0.4458(8) 0.6678(7) 0.18625(10) 0.0189(16) Uani 1 1 d . . . . .
C35 C -0.4820(7) 0.7225(7) 0.22023(9) 0.0155(15) Uani 1 1 d . . . . .
C13 C -0.5133(8) 0.5920(7) 0.07913(10) 0.0198(17) Uani 1 1 d . . . . .
H13A H -0.429862 0.650289 0.078245 0.024 Uiso 1 1 calc R U . . .
H13B H -0.559383 0.612725 0.090524 0.024 Uiso 1 1 calc R U . . .
C20 C -0.5533(7) 0.0567(7) 0.04256(10) 0.0163(16) Uani 1 1 d . . . . .
C17 C -0.4465(7) -0.0325(7) 0.04286(10) 0.0170(16) Uani 1 1 d . . . . .
C27 C -0.3026(8) 0.1932(7) 0.20725(10) 0.0199(17) Uani 1 1 d . . . . .
C32 C -0.5684(8) 0.7704(7) 0.30796(10) 0.0231(18) Uani 1 1 d . . . . .
H32A H -0.590459 0.816678 0.319235 0.028 Uiso 1 1 calc R U . . .
H32B H -0.637209 0.697470 0.306346 0.028 Uiso 1 1 calc R U . . .
C21 C 0.2316(8) 0.3246(7) 0.17060(10) 0.0221(17) Uani 1 1 d . . . . .
H21A H 0.131403 0.350007 0.171427 0.027 Uiso 1 1 calc R U . . .
H21B H 0.268121 0.356979 0.159284 0.027 Uiso 1 1 calc R U . . .
C22 C 0.2764(8) 0.3106(7) 0.20732(10) 0.0184(16) Uani 1 1 d . . . . .
C25 C 0.2417(8) 0.1740(7) 0.17058(10) 0.0241(18) Uani 1 1 d . . . . .
H25A H 0.342148 0.149409 0.171486 0.029 Uiso 1 1 calc R U . . .
H25B H 0.205297 0.138606 0.159132 0.029 Uiso 1 1 calc R U . . .
C26 C -0.2518(8) 0.2508(7) 0.24070(9) 0.0169(16) Uani 1 1 d . . . . .
C4 C -0.0019(8) 0.2526(7) 0.01202(10) 0.0189(16) Uani 1 1 d . . . . .
C5 C 0.0561(7) 0.3137(7) 0.06357(10) 0.0178(16) Uani 1 1 d . . . . .
C40 C -0.4394(7) 0.6824(7) 0.27236(10) 0.0170(16) Uani 1 1 d . . . . .
C28 C -0.3394(8) 0.2146(7) 0.17078(10) 0.0232(18) Uani 1 1 d . . . . .
H28A H -0.362203 0.169701 0.159371 0.028 Uiso 1 1 calc R U . . .
H28B H -0.401639 0.291982 0.172002 0.028 Uiso 1 1 calc R U . . .
C12 C -0.4396(8) 0.4670(7) 0.04280(10) 0.0180(16) Uani 1 1 d . . . . .
C33 C -0.5224(8) 0.7913(7) 0.27195(9) 0.0174(16) Uani 1 1 d . . . . .
C14 C -0.4634(8) 0.4474(7) 0.07920(10) 0.0220(17) Uani 1 1 d . . . . .
H14A H -0.546800 0.388693 0.078446 0.026 Uiso 1 1 calc R U . . .
H14B H -0.414977 0.431288 0.090563 0.026 Uiso 1 1 calc R U . . .
C2 C 0.0539(8) 0.2865(7) -0.02185(10) 0.0180(16) Uani 1 1 d . . . . .
C3 C -0.0003(7) 0.2576(7) 0.03005(10) 0.0175(16) Uani 1 1 d . . . . .
C6 C 0.0209(8) 0.3562(8) 0.09957(10) 0.0232(18) Uani 1 1 d . . . . .
H6A H 0.061113 0.387248 0.111033 0.028 Uiso 1 1 calc R U . . .
H6B H -0.068615 0.403430 0.097663 0.028 Uiso 1 1 calc R U . . .
C34 C -0.4807(8) 0.7258(7) 0.23829(10) 0.0181(16) Uani 1 1 d . . . . .
C15 C -0.5492(7) 0.5554(7) 0.04267(10) 0.0149(15) Uani 1 1 d . . . . .
C18 C -0.4801(8) -0.0493(7) 0.07942(10) 0.0220(17) Uani 1 1 d . . . . .
H18A H -0.564976 -0.106238 0.078692 0.026 Uiso 1 1 calc R U . . .
H18B H -0.433686 -0.064547 0.090941 0.026 Uiso 1 1 calc R U . . .
C30 C -0.2080(7) 0.2951(7) 0.20704(9) 0.0163(16) Uani 1 1 d . . . . .
C38 C -0.4258(8) 0.6915(7) 0.14970(9) 0.0196(17) Uani 1 1 d . . . . .
H38A H -0.364325 0.770504 0.150318 0.023 Uiso 1 1 calc R U . . .
H38B H -0.410657 0.646774 0.138130 0.023 Uiso 1 1 calc R U . . .
C8 C -0.0486(7) 0.2206(7) 0.06388(10) 0.0195(17) Uani 1 1 d . . . . .
C31 C -0.4227(8) 0.7126(8) 0.30940(10) 0.0240(18) Uani 1 1 d . . . . .
H31A H -0.415951 0.664607 0.320604 0.029 Uiso 1 1 calc R U . . .
H31B H -0.353315 0.785677 0.310054 0.029 Uiso 1 1 calc R U . . .
C37 C -0.5827(8) 0.7352(7) 0.15097(10) 0.0198(17) Uani 1 1 d . . . . .
H37A H -0.642568 0.657538 0.153313 0.024 Uiso 1 1 calc R U . . .
H37B H -0.612983 0.771542 0.139545 0.024 Uiso 1 1 calc R U . . .
C11 C -0.4985(8) 0.5021(7) 0.00900(9) 0.0164(16) Uani 1 1 d . . . . .
C24 C 0.2040(8) 0.1923(7) 0.20719(10) 0.0174(16) Uani 1 1 d . . . . .
C16 C -0.4994(8) 0.0046(7) 0.00900(9) 0.0148(15) Uani 1 1 d . . . . .
C23 C 0.2483(8) 0.2496(8) 0.24083(9) 0.0202(17) Uani 1 1 d . . . . .
C10 C -0.0303(8) 0.1615(7) -0.05846(10) 0.0221(17) Uani 1 1 d . . . . .
H10A H 0.051566 0.101937 -0.057897 0.027 Uiso 1 1 calc R U . . .
H10B H -0.080654 0.142020 -0.069724 0.027 Uiso 1 1 calc R U . . .
C7 C -0.0096(8) 0.2070(8) 0.10034(10) 0.0270(19) Uani 1 1 d . . . . .
H7A H -0.051680 0.187389 0.111916 0.032 Uiso 1 1 calc R U . . .
H7B H 0.080258 0.158732 0.099447 0.032 Uiso 1 1 calc R U . . .
C36 C -0.5300(8) 0.7762(7) 0.18676(10) 0.0169(16) Uani 1 1 d . . . . .
C29 C -0.1869(8) 0.2617(8) 0.17050(10) 0.0230(18) Uani 1 1 d . . . . .
H29A H -0.169578 0.304861 0.159131 0.028 Uiso 1 1 calc R U . . .
H29B H -0.124764 0.184008 0.171018 0.028 Uiso 1 1 calc R U . . .
C1 C 0.0240(7) 0.3047(7) -0.05862(9) 0.0170(16) Uani 1 1 d . . . . .
H1A H -0.057664 0.364692 -0.058094 0.020 Uiso 1 1 calc R U . . .
H1B H 0.072539 0.319257 -0.069937 0.020 Uiso 1 1 calc R U . . .
C19 C -0.5258(8) 0.0941(7) 0.07887(10) 0.0236(18) Uani 1 1 d . . . . .
H19A H -0.440922 0.150425 0.077922 0.028 Uiso 1 1 calc R U . . .
H19B H -0.572331 0.117671 0.090142 0.028 Uiso 1 1 calc R U . . .
Cl2 Cl -0.29577(19) 0.38056(19) 0.12482(3) 0.0263(4) Uani 1 1 d . . . . .
Cl1 Cl -0.6287(2) 0.45002(18) 0.12357(3) 0.0251(4) Uani 1 1 d . . . . .
C41 C -0.5707(8) 0.2849(7) 0.12464(10) 0.0189(16) Uani 1 1 d . . . . .
C42 C -0.6734(8) 0.1835(7) 0.12563(10) 0.0218(17) Uani 1 1 d . . . . .
H42A H -0.770717 0.203809 0.126074 0.026 Uiso 1 1 calc R U . . .
C43 C -0.6280(9) 0.0524(8) 0.12595(11) 0.0273(19) Uani 1 1 d . . . . .
H43A H -0.695820 -0.016158 0.126711 0.033 Uiso 1 1 calc R U . . .
C44 C -0.4841(9) 0.0203(8) 0.12515(10) 0.0259(19) Uani 1 1 d . . . . .
H44A H -0.455960 -0.069170 0.125128 0.031 Uiso 1 1 calc R U . . .
C45 C -0.3820(8) 0.1213(8) 0.12440(10) 0.0228(17) Uani 1 1 d . . . . .
H45A H -0.284906 0.100426 0.123882 0.027 Uiso 1 1 calc R U . . .
C46 C -0.4259(7) 0.2539(7) 0.12442(10) 0.0186(16) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Zn5 2.4272(11) . ?
Br2 Zn5 2.4177(11) . ?
Br3 Zn5 2.4204(12) . ?
Br4 Zn5 2.4385(11) . ?
S30 C35 1.740(7) . ?
S30 C39 1.767(7) . ?
S27 C36 1.742(7) . ?
S27 C35 1.745(7) . ?
S3 C3 1.752(7) . ?
S3 C5 1.752(7) . ?
S24 C26 1.732(7) . ?
S24 C30 1.755(7) . ?
S28 C36 1.754(7) . ?
S28 C37 1.791(7) . ?
S14 C17 1.753(8) . ?
S14 C18 1.807(7) . ?
S31 C34 1.752(8) . ?
S31 C40 1.759(7) . ?
S26 C34 1.750(7) . ?
S26 C33 1.757(7) . ?
S9 C11 1.745(8) . ?
S9 C12 1.752(7) . ?
S18 C23 1.745(8) . ?
S18 C22 1.746(7) . ?
S21 C26 1.755(7) . ?
S21 C27 1.760(8) . ?
S2 C2 1.749(7) . ?
S2 C4 1.761(7) . ?
S16 C16 1.742(7) . ?
S16 C20 1.750(7) . ?
S6 C3 1.744(7) . ?
S6 C8 1.754(8) . ?
S23 C30 1.738(7) . ?
S23 C29 1.806(7) . ?
S7 C4 1.752(7) . ?
S7 C9 1.751(7) . ?
S12 C15 1.742(7) . ?
S12 C11 1.755(7) . ?
S10 C12 1.745(8) . ?
S10 C14 1.791(8) . ?
S15 C20 1.751(7) . ?
S15 C19 1.784(8) . ?
S4 C5 1.761(7) . ?
S4 C6 1.796(7) . ?
S20 C24 1.753(7) . ?
S20 C25 1.807(7) . ?
S22 C27 1.756(7) . ?
S22 C28 1.807(7) . ?
S19 C23 1.741(8) . ?
S19 C24 1.752(7) . ?
S8 C9 1.749(7) . ?
S8 C10 1.812(7) . ?
S32 C40 1.738(8) . ?
S32 C31 1.818(8) . ?
S11 C15 1.744(7) . ?
S11 C13 1.799(7) . ?
S13 C17 1.753(7) . ?
S13 C16 1.758(7) . ?
S25 C33 1.740(7) . ?
S25 C32 1.810(8) . ?
S29 C39 1.761(8) . ?
S29 C38 1.803(7) . ?
S5 C8 1.756(8) . ?
S5 C7 1.802(8) . ?
S1 C2 1.740(7) . ?
S1 C1 1.808(7) . ?
S17 C22 1.743(7) . ?
S17 C21 1.817(7) . ?
C9 C2 1.347(10) . ?
C39 C36 1.339(10) . ?
C35 C34 1.339(10) . ?
C13 C14 1.516(10) . ?
C20 C17 1.338(9) . ?
C27 C30 1.340(10) . ?
C32 C31 1.482(10) . ?
C21 C25 1.504(10) . ?
C22 C24 1.354(10) . ?
C26 C26 1.380(14) 4_455 ?
C4 C3 1.338(10) . ?
C5 C8 1.342(10) . ?
C40 C33 1.337(10) . ?
C28 C29 1.493(10) . ?
C12 C15 1.352(10) . ?
C6 C7 1.514(10) . ?
C18 C19 1.495(10) . ?
C38 C37 1.530(10) . ?
C11 C11 1.335(14) 3_465 ?
C16 C16 1.336(13) 3_455 ?
C23 C23 1.361(14) 4 ?
C10 C1 1.511(9) . ?
Cl2 C46 1.743(7) . ?
Cl1 C41 1.738(7) . ?
C41 C46 1.385(10) . ?
C41 C42 1.390(10) . ?
C42 C43 1.375(10) . ?
C43 C44 1.381(11) . ?
C44 C45 1.382(10) . ?
C45 C46 1.385(10) . ?

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
Br2 Zn5 Br3 111.21(4) . . ?
Br2 Zn5 Br1 107.19(4) . . ?
Br3 Zn5 Br1 109.48(4) . . ?
Br2 Zn5 Br4 109.23(4) . . ?
Br3 Zn5 Br4 108.79(4) . . ?
Br1 Zn5 Br4 110.95(4) . . ?
C35 S30 C39 95.3(4) . . ?
C36 S27 C35 95.8(3) . . ?
C3 S3 C5 95.1(3) . . ?
C26 S24 C30 95.5(3) . . ?
C36 S28 C37 100.1(3) . . ?
C17 S14 C18 100.7(3) . . ?
C34 S31 C40 95.6(3) . . ?
C34 S26 C33 95.7(4) . . ?
C11 S9 C12 95.8(3) . . ?
C23 S18 C22 95.7(3) . . ?
C26 S21 C27 94.2(3) . . ?
C2 S2 C4 95.5(3) . . ?
C16 S16 C20 95.6(3) . . ?
C3 S6 C8 95.5(4) . . ?
C30 S23 C29 100.9(3) . . ?
C4 S7 C9 95.5(3) . . ?
C15 S12 C11 95.6(3) . . ?
C12 S10 C14 100.7(4) . . ?
C20 S15 C19 100.7(3) . . ?
C5 S4 C6 99.6(3) . . ?
C24 S20 C25 100.8(3) . . ?
C27 S22 C28 100.4(4) . . ?
C23 S19 C24 95.1(3) . . ?
C9 S8 C10 101.5(3) . . ?
C40 S32 C31 101.8(4) . . ?
C15 S11 C13 101.3(3) . . ?
C17 S13 C16 95.1(3) . . ?
C33 S25 C32 100.1(4) . . ?
C39 S29 C38 100.2(3) . . ?
C8 S5 C7 100.3(4) . . ?
C2 S1 C1 101.7(3) . . ?
C22 S17 C21 101.6(3) . . ?
C2 C9 S8 128.6(6) . . ?
C2 C9 S7 117.5(6) . . ?
S8 C9 S7 113.9(4) . . ?
C36 C39 S29 129.3(6) . . ?
C36 C39 S30 116.7(6) . . ?
S29 C39 S30 114.0(4) . . ?
C34 C35 S30 123.7(6) . . ?
C34 C35 S27 121.6(6) . . ?
S30 C35 S27 114.7(4) . . ?
C14 C13 S11 114.2(5) . . ?
C17 C20 S16 117.4(6) . . ?
C17 C20 S15 128.7(6) . . ?
S16 C20 S15 113.9(4) . . ?
C20 C17 S14 128.4(6) . . ?
C20 C17 S13 117.3(6) . . ?
S14 C17 S13 114.2(4) . . ?
C30 C27 S22 128.3(6) . . ?
C30 C27 S21 118.0(6) . . ?
S22 C27 S21 113.6(4) . . ?
C31 C32 S25 114.8(5) . . ?
C25 C21 S17 112.9(5) . . ?
C24 C22 S17 128.7(6) . . ?
C24 C22 S18 116.6(6) . . ?
S17 C22 S18 114.8(4) . . ?
C21 C25 S20 114.4(5) . . ?
C26 C26 S24 123.6(7) 4_455 . ?
C26 C26 S21 120.6(7) 4_455 . ?
S24 C26 S21 115.7(4) . . ?
C3 C4 S7 123.1(6) . . ?
C3 C4 S2 122.5(6) . . ?
S7 C4 S2 114.4(4) . . ?
C8 C5 S3 117.5(6) . . ?
C8 C5 S4 128.6(6) . . ?
S3 C5 S4 113.9(4) . . ?
C33 C40 S32 128.7(6) . . ?
C33 C40 S31 117.2(6) . . ?
S32 C40 S31 114.1(4) . . ?
C29 C28 S22 113.1(5) . . ?
C15 C12 S10 129.1(6) . . ?
C15 C12 S9 116.6(6) . . ?
S10 C12 S9 114.2(4) . . ?
C40 C33 S25 129.3(6) . . ?
C40 C33 S26 117.2(6) . . ?
S25 C33 S26 113.5(4) . . ?
C13 C14 S10 113.7(5) . . ?
C9 C2 S1 128.7(6) . . ?
C9 C2 S2 117.1(6) . . ?
S1 C2 S2 114.2(4) . . ?
C4 C3 S6 122.8(6) . . ?
C4 C3 S3 122.3(6) . . ?
S6 C3 S3 114.9(4) . . ?
C7 C6 S4 112.1(5) . . ?
C35 C34 S26 121.6(6) . . ?
C35 C34 S31 124.1(6) . . ?
S26 C34 S31 114.3(4) . . ?
C12 C15 S12 117.5(6) . . ?
C12 C15 S11 127.9(6) . . ?
S12 C15 S11 114.5(4) . . ?
C19 C18 S14 114.2(5) . . ?
C27 C30 S23 128.9(6) . . ?
C27 C30 S24 116.6(6) . . ?
S23 C30 S24 114.5(4) . . ?
C37 C38 S29 112.3(5) . . ?
C5 C8 S6 117.0(6) . . ?
C5 C8 S5 128.6(6) . . ?
S6 C8 S5 114.5(4) . . ?
C32 C31 S32 115.0(5) . . ?
C38 C37 S28 111.6(5) . . ?
C11 C11 S9 123.1(8) 3_465 . ?
C11 C11 S12 122.4(8) 3_465 . ?
S9 C11 S12 114.4(4) . . ?
C22 C24 S20 128.3(6) . . ?
C22 C24 S19 117.5(6) . . ?
S20 C24 S19 114.2(4) . . ?
C16 C16 S16 123.7(8) 3_455 . ?
C16 C16 S13 121.7(8) 3_455 . ?
S16 C16 S13 114.6(4) . . ?
C23 C23 S19 122.6(8) 4 . ?
C23 C23 S18 122.3(8) 4 . ?
S19 C23 S18 115.2(4) . . ?
C1 C10 S8 114.6(5) . . ?
C6 C7 S5 112.9(5) . . ?
C39 C36 S27 117.3(6) . . ?
C39 C36 S28 127.8(6) . . ?
S27 C36 S28 114.8(4) . . ?
C28 C29 S23 114.6(5) . . ?
C10 C1 S1 114.0(5) . . ?
C18 C19 S15 114.2(5) . . ?
C46 C41 C42 120.4(7) . . ?
C46 C41 Cl1 121.3(6) . . ?
C42 C41 Cl1 118.4(6) . . ?
C43 C42 C41 118.5(7) . . ?
C42 C43 C44 121.5(7) . . ?
C43 C44 C45 119.8(7) . . ?
C44 C45 C46 119.3(7) . . ?
C41 C46 C45 120.3(7) . . ?
C41 C46 Cl2 120.8(6) . . ?
C45 C46 Cl2 118.8(6) . . ?

_refine_diff_density_max         1.038
_refine_diff_density_min         -0.889
_refine_diff_density_rms         0.169

####################################################################### 
# 
# 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_shelx_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2094707'
loop_
_audit_author_name
_audit_author_address
'Gennadii Shilov'
;Institute of Problems of Chemical Physics
Russia
;
_audit_update_record             
;
2021-07-06 deposited with the CCDC.	2021-08-31 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         ?
_chemical_formula_sum            'C46 H36 Br4 Cl2 S32 Zn'
_chemical_formula_weight         2070.58

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'
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'
Br Br -0.2901 2.4595 '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        'I -1'
_space_group_name_Hall           '-I 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+1/2, y+1/2, z+1/2'
'-x, -y, -z'
'-x+1/2, -y+1/2, -z+1/2'

_cell_length_a                   9.38534(17)
_cell_length_b                   9.99249(19)
_cell_length_c                   74.2113(14)
_cell_angle_alpha                91.1767(15)
_cell_angle_beta                 90.4551(15)
_cell_angle_gamma                90.1829(15)
_cell_volume                     6958.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    280(1)
_cell_measurement_reflns_used    11060
_cell_measurement_theta_min      2.8248
_cell_measurement_theta_max      29.2985

_exptl_crystal_description       plate
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.977
_exptl_crystal_F_000             4112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    3.725
_exptl_absorpt_correction_T_min  0.85565
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      280(1)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_detector_area_resol_mean 16.2060
_diffrn_reflns_number            26689
_diffrn_reflns_av_unetI/netI     0.1038
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_measurement_method       'ω scans'
_diffrn_standards_decay_%        ?
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -91
_diffrn_reflns_limit_l_max       92
_diffrn_reflns_theta_min         2.830
_diffrn_reflns_theta_max         26.300
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             14093
_reflns_number_gt                8800
_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 1.171.36.20 (Agilent Technologies, 2012)'
_computing_cell_refinement       
'CrysAlisPro 1.171.36.20 (Agilent Technologies, 2012)'
_computing_data_reduction        
'CrysAlisPro 1.171.36.20 (Agilent Technologies, 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0317P)²] 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         14093
_refine_ls_number_parameters     766
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0988
_refine_ls_R_factor_gt           0.0593
_refine_ls_wR_factor_ref         0.1221
_refine_ls_wR_factor_gt          0.1022
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_restrained_S_all      0.991
_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
Br1 Br 0.19657(7) 0.75521(7) 0.10526(2) 0.0490(2) Uani 1 1 d . . . . .
Br2 Br -0.21863(7) 0.73657(8) 0.10564(2) 0.0538(2) Uani 1 1 d . . . . .
Br3 Br 0.00501(7) 0.56874(7) 0.14487(2) 0.0494(2) Uani 1 1 d . . . . .
Br4 Br -0.02058(8) 0.96185(7) 0.14254(2) 0.0553(2) Uani 1 1 d . . . . .
Zn5 Zn -0.00979(7) 0.75518(7) 0.12469(2) 0.03272(18) Uani 1 1 d . . . . .
S30 S -0.39809(17) 0.60506(15) 0.20739(2) 0.0367(4) Uani 1 1 d . . . . .
S27 S -0.57734(17) 0.84431(15) 0.20789(2) 0.0394(4) Uani 1 1 d . . . . .
S3 S 0.11841(16) 0.36009(15) 0.04241(2) 0.0362(4) Uani 1 1 d . . . . .
S24 S -0.15260(18) 0.35996(17) 0.22807(2) 0.0437(4) Uani 1 1 d . . . . .
S28 S -0.60840(19) 0.86023(16) 0.16855(2) 0.0462(4) Uani 1 1 d . . . . .
S14 S -0.36053(15) -0.09822(16) 0.06153(2) 0.0352(4) Uani 1 1 d . . . . .
S31 S -0.39627(18) 0.61161(16) 0.25150(2) 0.0409(4) Uani 1 1 d . . . . .
S26 S -0.57450(19) 0.85147(16) 0.25081(2) 0.0442(4) Uani 1 1 d . . . . .
S9 S -0.37918(16) 0.40912(15) 0.02173(2) 0.0365(4) Uani 1 1 d . . . . .
S18 S 0.32582(18) 0.37718(16) 0.22851(2) 0.0440(4) Uani 1 1 d . . . . .
S21 S -0.35623(18) 0.13530(17) 0.22840(2) 0.0451(4) Uani 1 1 d . . . . .
S2 S 0.11990(17) 0.34452(15) -0.00097(2) 0.0385(4) Uani 1 1 d . . . . .
S16 S -0.61676(17) 0.10351(15) 0.02132(2) 0.0368(4) Uani 1 1 d . . . . .
S6 S -0.11571(16) 0.16494(15) 0.04288(2) 0.0357(4) Uani 1 1 d . . . . .
S23 S -0.13964(18) 0.37610(16) 0.18870(2) 0.0412(4) Uani 1 1 d . . . . .
S7 S -0.12142(17) 0.15546(15) -0.00063(2) 0.0384(4) Uani 1 1 d . . . . .
S12 S -0.61700(16) 0.59913(15) 0.02173(2) 0.0355(4) Uani 1 1 d . . . . .
S10 S -0.34586(16) 0.40449(17) 0.06105(2) 0.0404(4) Uani 1 1 d . . . . .
S15 S -0.64664(17) 0.12704(17) 0.06057(2) 0.0418(4) Uani 1 1 d . . . . .
S4 S 0.14117(17) 0.39430(17) 0.08176(2) 0.0422(4) Uani 1 1 d . . . . .
S20 S 0.14773(18) 0.09767(15) 0.18859(2) 0.0427(4) Uani 1 1 d . . . . .
S22 S -0.3738(2) 0.10140(16) 0.18902(2) 0.0485(5) Uani 1 1 d . . . . .
S19 S 0.16910(18) 0.12223(16) 0.22798(2) 0.0434(4) Uani 1 1 d . . . . .
S8 S -0.14667(17) 0.12722(16) -0.03988(2) 0.0418(4) Uani 1 1 d . . . . .
S32 S -0.37672(19) 0.60090(17) 0.29087(2) 0.0485(5) Uani 1 1 d . . . . .
S11 S -0.63487(15) 0.62686(16) 0.06103(2) 0.0350(4) Uani 1 1 d . . . . .
S13 S -0.38089(16) -0.08839(15) 0.02207(2) 0.0362(4) Uani 1 1 d . . . . .
S25 S -0.5930(2) 0.88658(16) 0.28981(2) 0.0502(5) Uani 1 1 d . . . . .
S29 S -0.37768(19) 0.58451(16) 0.16782(2) 0.0453(4) Uani 1 1 d . . . . .
S5 S -0.12796(17) 0.14874(17) 0.08237(2) 0.0442(4) Uani 1 1 d . . . . .
S1 S 0.14489(17) 0.34794(16) -0.04022(2) 0.0400(4) Uani 1 1 d . . . . .
S17 S 0.33390(19) 0.40336(15) 0.18923(2) 0.0451(5) Uani 1 1 d . . . . .
C9 C -0.0556(6) 0.2000(5) -0.02160(8) 0.0299(14) Uani 1 1 d . . . . .
C39 C -0.4488(6) 0.6723(5) 0.18642(8) 0.0306(14) Uani 1 1 d . . . . .
C35 C -0.4862(6) 0.7246(6) 0.22026(8) 0.0319(14) Uani 1 1 d . . . . .
C13 C -0.5143(6) 0.5886(6) 0.07900(8) 0.0389(16) Uani 1 1 d . . . . .
H13A H -0.432447 0.647808 0.078328 0.047 Uiso 1 1 calc R U . . .
H13B H -0.561177 0.607583 0.090366 0.047 Uiso 1 1 calc R U . . .
C20 C -0.5537(6) 0.0553(5) 0.04251(8) 0.0299(14) Uani 1 1 d . . . . .
C17 C -0.4482(5) -0.0326(5) 0.04282(8) 0.0252(13) Uani 1 1 d . . . . .
C27 C -0.3027(7) 0.1931(6) 0.20764(8) 0.0367(15) Uani 1 1 d . . . . .
C32 C -0.5673(7) 0.7717(6) 0.30799(8) 0.0428(17) Uani 1 1 d . . . . .
H32A H -0.587297 0.818242 0.319286 0.051 Uiso 1 1 calc R U . . .
H32B H -0.636044 0.699399 0.306604 0.051 Uiso 1 1 calc R U . . .
C21 C 0.2358(7) 0.3252(6) 0.17110(8) 0.0500(19) Uani 1 1 d . . . . .
H21A H 0.137370 0.354090 0.171815 0.060 Uiso 1 1 calc R U . . .
H21B H 0.273632 0.356350 0.159806 0.060 Uiso 1 1 calc R U . . .
C22 C 0.2780(6) 0.3090(5) 0.20752(9) 0.0351(15) Uani 1 1 d . . . . .
C25 C 0.2387(8) 0.1789(6) 0.17083(9) 0.053(2) Uani 1 1 d . . . . .
H25A H 0.337530 0.150780 0.171095 0.064 Uiso 1 1 calc R U . . .
H25B H 0.198002 0.147299 0.159463 0.064 Uiso 1 1 calc R U . . .
C26 C -0.2512(6) 0.2482(6) 0.24090(8) 0.0359(15) Uani 1 1 d . . . . .
C4 C 0.0003(6) 0.2538(5) 0.01188(9) 0.0341(15) Uani 1 1 d . . . . .
C5 C 0.0564(6) 0.3139(5) 0.06333(8) 0.0313(14) Uani 1 1 d . . . . .
C40 C -0.4431(6) 0.6846(6) 0.27232(8) 0.0330(14) Uani 1 1 d . . . . .
C28 C -0.3353(7) 0.2124(7) 0.17079(10) 0.059(2) Uani 1 1 d . . . . .
H28A H -0.355105 0.165145 0.159487 0.071 Uiso 1 1 calc R U . . .
H28B H -0.400021 0.287726 0.171566 0.071 Uiso 1 1 calc R U . . .
C12 C -0.4394(6) 0.4666(5) 0.04268(8) 0.0294(14) Uani 1 1 d . . . . .
C33 C -0.5259(6) 0.7932(6) 0.27182(8) 0.0335(15) Uani 1 1 d . . . . .
C14 C -0.4630(6) 0.4490(6) 0.07904(8) 0.0429(16) Uani 1 1 d . . . . .
H14A H -0.544944 0.389559 0.078488 0.052 Uiso 1 1 calc R U . . .
H14B H -0.414081 0.434030 0.090382 0.052 Uiso 1 1 calc R U . . .
C2 C 0.0544(6) 0.2869(5) -0.02193(8) 0.0306(14) Uani 1 1 d . . . . .
C3 C 0.0003(6) 0.2591(5) 0.02991(9) 0.0333(15) Uani 1 1 d . . . . .
C6 C 0.0204(6) 0.3544(6) 0.09923(8) 0.0443(18) Uani 1 1 d . . . . .
H6A H 0.060263 0.384898 0.110694 0.053 Uiso 1 1 calc R U . . .
H6B H -0.068111 0.402183 0.097316 0.053 Uiso 1 1 calc R U . . .
C34 C -0.4841(6) 0.7292(5) 0.23846(8) 0.0317(14) Uani 1 1 d . . . . .
C15 C -0.5483(6) 0.5539(5) 0.04281(8) 0.0280(14) Uani 1 1 d . . . . .
C18 C -0.4779(7) -0.0474(6) 0.07931(9) 0.0544(19) Uani 1 1 d . . . . .
H18A H -0.560839 -0.105584 0.078909 0.065 Uiso 1 1 calc R U . . .
H18B H -0.429692 -0.061107 0.090729 0.065 Uiso 1 1 calc R U . . .
C30 C -0.2080(6) 0.2945(5) 0.20732(8) 0.0319(14) Uani 1 1 d . . . . .
C38 C -0.4283(7) 0.6942(6) 0.14999(8) 0.0411(16) Uani 1 1 d . . . . .
H38A H -0.367923 0.773163 0.150528 0.049 Uiso 1 1 calc R U . . .
H38B H -0.412416 0.649019 0.138486 0.049 Uiso 1 1 calc R U . . .
C8 C -0.0477(6) 0.2204(5) 0.06374(8) 0.0319(14) Uani 1 1 d . . . . .
C31 C -0.4233(6) 0.7133(6) 0.30913(9) 0.0448(17) Uani 1 1 d . . . . .
H31A H -0.415389 0.665439 0.320334 0.054 Uiso 1 1 calc R U . . .
H31B H -0.354253 0.785773 0.309639 0.054 Uiso 1 1 calc R U . . .
C37 C -0.5823(6) 0.7369(5) 0.15102(8) 0.0379(16) Uani 1 1 d . . . . .
H37A H -0.641559 0.659424 0.153276 0.045 Uiso 1 1 calc R U . . .
H37B H -0.611473 0.773394 0.139561 0.045 Uiso 1 1 calc R U . . .
C11 C -0.4999(6) 0.5023(5) 0.00903(7) 0.0282(13) Uani 1 1 d . . . . .
C24 C 0.2053(6) 0.1925(5) 0.20723(8) 0.0319(14) Uani 1 1 d . . . . .
C16 C -0.4993(6) 0.0037(5) 0.00894(7) 0.0292(14) Uani 1 1 d . . . . .
C23 C 0.2487(7) 0.2500(6) 0.24089(7) 0.0354(15) Uani 1 1 d . . . . .
C10 C -0.0303(6) 0.1626(5) -0.05800(8) 0.0367(15) Uani 1 1 d . . . . .
H10A H 0.050397 0.102509 -0.057401 0.044 Uiso 1 1 calc R U . . .
H10B H -0.080357 0.143441 -0.069252 0.044 Uiso 1 1 calc R U . . .
C7 C -0.0114(6) 0.2059(6) 0.10011(8) 0.0474(18) Uani 1 1 d . . . . .
H7A H -0.054607 0.187248 0.111619 0.057 Uiso 1 1 calc R U . . .
H7B H 0.077373 0.156704 0.099404 0.057 Uiso 1 1 calc R U . . .
C36 C -0.5322(6) 0.7786(5) 0.18670(8) 0.0286(14) Uani 1 1 d . . . . .
C29 C -0.1890(7) 0.2643(7) 0.17028(9) 0.0514(19) Uani 1 1 d . . . . .
H29A H -0.176502 0.311110 0.159072 0.062 Uiso 1 1 calc R U . . .
H29B H -0.123903 0.189093 0.170171 0.062 Uiso 1 1 calc R U . . .
C1 C 0.0251(6) 0.3048(5) -0.05836(8) 0.0352(15) Uani 1 1 d . . . . .
H1A H -0.055283 0.365582 -0.057957 0.042 Uiso 1 1 calc R U . . .
H1B H 0.073639 0.317896 -0.069681 0.042 Uiso 1 1 calc R U . . .
C19 C -0.5265(7) 0.0910(7) 0.07888(9) 0.056(2) Uani 1 1 d . . . . .
H19A H -0.443886 0.149120 0.078078 0.068 Uiso 1 1 calc R U . . .
H19B H -0.573617 0.112291 0.090160 0.068 Uiso 1 1 calc R U . . .
Cl2 Cl -0.30015(17) 0.38142(17) 0.12496(3) 0.0506(5) Uani 1 1 d . . . . .
Cl1 Cl -0.62997(17) 0.44699(15) 0.12374(2) 0.0490(5) Uani 1 1 d . . . . .
C41 C -0.5698(6) 0.2847(6) 0.12471(8) 0.0361(15) Uani 1 1 d . . . . .
C42 C -0.6704(7) 0.1811(6) 0.12541(9) 0.0443(18) Uani 1 1 d . . . . .
H42A H -0.767242 0.200303 0.125693 0.053 Uiso 1 1 calc R U . . .
C43 C -0.6248(8) 0.0527(7) 0.12568(10) 0.054(2) Uani 1 1 d . . . . .
H43A H -0.691262 -0.016407 0.126058 0.065 Uiso 1 1 calc R U . . .
C44 C -0.4798(8) 0.0221(6) 0.12541(9) 0.0504(19) Uani 1 1 d . . . . .
H44A H -0.450286 -0.066605 0.125673 0.060 Uiso 1 1 calc R U . . .
C45 C -0.3819(7) 0.1222(7) 0.12476(8) 0.0449(17) Uani 1 1 d . . . . .
H45A H -0.285323 0.102030 0.124366 0.054 Uiso 1 1 calc R U . . .
C46 C -0.4263(6) 0.2551(6) 0.12470(8) 0.0367(15) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Zn5 2.4239(9) . ?
Br2 Zn5 2.4123(9) . ?
Br3 Zn5 2.4177(10) . ?
Br4 Zn5 2.4331(9) . ?
S30 C35 1.731(6) . ?
S30 C39 1.770(6) . ?
S27 C35 1.745(6) . ?
S27 C36 1.748(5) . ?
S3 C5 1.733(6) . ?
S3 C3 1.745(6) . ?
S24 C30 1.736(6) . ?
S24 C26 1.750(6) . ?
S28 C36 1.739(6) . ?
S28 C37 1.792(6) . ?
S14 C17 1.749(6) . ?
S14 C18 1.791(6) . ?
S31 C34 1.742(6) . ?
S31 C40 1.755(6) . ?
S26 C33 1.733(6) . ?
S26 C34 1.740(6) . ?
S9 C12 1.745(6) . ?
S9 C11 1.750(6) . ?
S18 C23 1.743(6) . ?
S18 C22 1.742(6) . ?
S21 C27 1.733(6) . ?
S21 C26 1.743(6) . ?
S2 C4 1.744(6) . ?
S2 C2 1.753(6) . ?
S16 C16 1.744(6) . ?
S16 C20 1.753(6) . ?
S6 C3 1.745(6) . ?
S6 C8 1.749(6) . ?
S23 C30 1.744(6) . ?
S23 C29 1.804(6) . ?
S7 C9 1.744(6) . ?
S7 C4 1.752(5) . ?
S12 C11 1.737(6) . ?
S12 C15 1.756(6) . ?
S10 C12 1.742(6) . ?
S10 C14 1.787(6) . ?
S15 C20 1.747(6) . ?
S15 C19 1.802(7) . ?
S4 C5 1.756(6) . ?
S4 C6 1.779(6) . ?
S20 C24 1.742(6) . ?
S20 C25 1.784(6) . ?
S22 C27 1.768(6) . ?
S22 C28 1.805(7) . ?
S19 C23 1.743(6) . ?
S19 C24 1.741(6) . ?
S8 C9 1.743(6) . ?
S8 C10 1.779(6) . ?
S32 C40 1.738(6) . ?
S32 C31 1.800(6) . ?
S11 C15 1.732(6) . ?
S11 C13 1.790(6) . ?
S13 C16 1.748(6) . ?
S13 C17 1.750(6) . ?
S25 C33 1.737(6) . ?
S25 C32 1.805(6) . ?
S29 C39 1.757(6) . ?
S29 C38 1.798(6) . ?
S5 C8 1.744(6) . ?
S5 C7 1.789(6) . ?
S1 C2 1.728(6) . ?
S1 C1 1.791(6) . ?
S17 C22 1.751(6) . ?
S17 C21 1.789(6) . ?
C9 C2 1.348(7) . ?
C39 C36 1.321(7) . ?
C35 C34 1.350(8) . ?
C13 C14 1.478(7) . ?
C20 C17 1.326(7) . ?
C27 C30 1.347(7) . ?
C32 C31 1.477(8) . ?
C21 C25 1.462(8) . ?
C22 C24 1.347(7) . ?
C26 C26 1.351(12) 4_455 ?
C4 C3 1.338(8) . ?
C5 C8 1.351(7) . ?
C40 C33 1.337(8) . ?
C28 C29 1.468(8) . ?
C12 C15 1.346(7) . ?
C6 C7 1.515(8) . ?
C18 C19 1.458(8) . ?
C38 C37 1.511(8) . ?
C11 C11 1.340(11) 3_465 ?
C16 C16 1.328(10) 3_455 ?
C23 C23 1.352(11) 4 ?
C10 C1 1.512(7) . ?
Cl2 C46 1.728(6) . ?
Cl1 C41 1.722(6) . ?
C41 C46 1.381(8) . ?
C41 C42 1.400(7) . ?
C42 C43 1.355(9) . ?
C43 C44 1.396(9) . ?
C44 C45 1.357(8) . ?
C45 C46 1.393(8) . ?

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
Br2 Zn5 Br3 110.88(3) . . ?
Br2 Zn5 Br1 107.53(4) . . ?
Br3 Zn5 Br1 109.50(4) . . ?
Br2 Zn5 Br4 109.52(4) . . ?
Br3 Zn5 Br4 108.77(4) . . ?
Br1 Zn5 Br4 110.64(3) . . ?
C35 S30 C39 95.0(3) . . ?
C35 S27 C36 95.9(3) . . ?
C5 S3 C3 95.7(3) . . ?
C30 S24 C26 95.4(3) . . ?
C36 S28 C37 100.2(3) . . ?
C17 S14 C18 101.0(3) . . ?
C34 S31 C40 95.4(3) . . ?
C33 S26 C34 95.8(3) . . ?
C12 S9 C11 95.5(3) . . ?
C23 S18 C22 95.3(3) . . ?
C27 S21 C26 94.8(3) . . ?
C4 S2 C2 95.7(3) . . ?
C16 S16 C20 95.5(3) . . ?
C3 S6 C8 95.7(3) . . ?
C30 S23 C29 102.4(3) . . ?
C9 S7 C4 95.1(3) . . ?
C11 S12 C15 95.9(3) . . ?
C12 S10 C14 100.8(3) . . ?
C20 S15 C19 100.3(3) . . ?
C5 S4 C6 100.1(3) . . ?
C24 S20 C25 101.1(3) . . ?
C27 S22 C28 101.2(3) . . ?
C23 S19 C24 95.6(3) . . ?
C9 S8 C10 101.7(3) . . ?
C40 S32 C31 101.8(3) . . ?
C15 S11 C13 100.9(3) . . ?
C16 S13 C17 95.4(3) . . ?
C33 S25 C32 100.8(3) . . ?
C39 S29 C38 100.1(3) . . ?
C8 S5 C7 100.9(3) . . ?
C2 S1 C1 101.5(3) . . ?
C22 S17 C21 101.2(3) . . ?
C2 C9 S8 127.9(5) . . ?
C2 C9 S7 117.9(5) . . ?
S8 C9 S7 114.2(3) . . ?
C36 C39 S29 129.1(5) . . ?
C36 C39 S30 117.6(5) . . ?
S29 C39 S30 113.3(3) . . ?
C34 C35 S30 123.9(5) . . ?
C34 C35 S27 121.3(5) . . ?
S30 C35 S27 114.8(4) . . ?
C14 C13 S11 115.1(4) . . ?
C17 C20 S16 117.2(5) . . ?
C17 C20 S15 128.9(5) . . ?
S16 C20 S15 113.8(3) . . ?
C20 C17 S14 128.4(5) . . ?
C20 C17 S13 117.4(5) . . ?
S14 C17 S13 114.1(3) . . ?
C30 C27 S21 118.4(5) . . ?
C30 C27 S22 127.4(5) . . ?
S21 C27 S22 114.1(3) . . ?
C31 C32 S25 114.8(5) . . ?
C25 C21 S17 114.8(5) . . ?
C24 C22 S18 117.5(5) . . ?
C24 C22 S17 128.3(5) . . ?
S18 C22 S17 114.2(3) . . ?
C21 C25 S20 116.7(5) . . ?
C26 C26 S21 122.7(7) 4_455 . ?
C26 C26 S24 122.3(6) 4_455 . ?
S21 C26 S24 114.9(3) . . ?
C3 C4 S2 122.8(4) . . ?
C3 C4 S7 122.4(5) . . ?
S2 C4 S7 114.8(4) . . ?
C8 C5 S3 117.7(4) . . ?
C8 C5 S4 127.5(5) . . ?
S3 C5 S4 114.8(3) . . ?
C33 C40 S32 129.2(5) . . ?
C33 C40 S31 116.7(5) . . ?
S32 C40 S31 114.1(4) . . ?
C29 C28 S22 115.7(5) . . ?
C15 C12 S10 128.0(5) . . ?
C15 C12 S9 117.4(5) . . ?
S10 C12 S9 114.6(3) . . ?
C40 C33 S26 117.6(5) . . ?
C40 C33 S25 128.2(5) . . ?
S26 C33 S25 114.3(4) . . ?
C13 C14 S10 115.0(4) . . ?
C9 C2 S1 129.2(5) . . ?
C9 C2 S2 116.5(5) . . ?
S1 C2 S2 114.4(3) . . ?
C4 C3 S3 122.5(5) . . ?
C4 C3 S6 123.0(4) . . ?
S3 C3 S6 114.4(4) . . ?
C7 C6 S4 113.0(4) . . ?
C35 C34 S31 123.3(5) . . ?
C35 C34 S26 122.2(5) . . ?
S31 C34 S26 114.5(4) . . ?
C12 C15 S11 129.1(5) . . ?
C12 C15 S12 116.5(4) . . ?
S11 C15 S12 114.3(3) . . ?
C19 C18 S14 115.8(5) . . ?
C27 C30 S24 116.5(5) . . ?
C27 C30 S23 128.6(5) . . ?
S24 C30 S23 114.9(3) . . ?
C37 C38 S29 112.8(4) . . ?
C5 C8 S5 128.9(5) . . ?
C5 C8 S6 116.3(5) . . ?
S5 C8 S6 114.7(3) . . ?
C32 C31 S32 115.3(4) . . ?
C38 C37 S28 111.4(4) . . ?
C11 C11 S12 123.6(6) 3_465 . ?
C11 C11 S9 121.8(6) 3_465 . ?
S12 C11 S9 114.6(3) . . ?
C22 C24 S20 128.3(5) . . ?
C22 C24 S19 116.8(5) . . ?
S20 C24 S19 114.8(3) . . ?
C16 C16 S16 123.0(6) 3_455 . ?
C16 C16 S13 122.6(6) 3_455 . ?
S16 C16 S13 114.3(3) . . ?
C23 C23 S18 122.5(6) 4 . ?
C23 C23 S19 122.6(6) 4 . ?
S18 C23 S19 114.8(3) . . ?
C1 C10 S8 115.2(4) . . ?
C6 C7 S5 112.6(4) . . ?
C39 C36 S28 128.3(4) . . ?
C39 C36 S27 116.7(5) . . ?
S28 C36 S27 114.9(3) . . ?
C28 C29 S23 115.3(5) . . ?
C10 C1 S1 114.2(4) . . ?
C18 C19 S15 114.6(5) . . ?
C46 C41 C42 119.9(6) . . ?
C46 C41 Cl1 121.7(5) . . ?
C42 C41 Cl1 118.5(5) . . ?
C43 C42 C41 119.2(6) . . ?
C42 C43 C44 121.2(6) . . ?
C45 C44 C43 119.8(6) . . ?
C44 C45 C46 120.0(6) . . ?
C41 C46 C45 119.9(6) . . ?
C41 C46 Cl2 120.7(5) . . ?
C45 C46 Cl2 119.4(5) . . ?

_refine_diff_density_max         0.838
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.120

####################################################################### 
# 
# 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_shelx_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 2094708'
loop_
_audit_author_name
_audit_author_address
'Gennadii Shilov'
;Institute of Problems of Chemical Physics
Russia
;
_audit_update_record             
;
2021-07-06 deposited with the CCDC.	2021-08-31 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         ?
_chemical_formula_sum            'C46 H36 Br4 Cl2 S32 Zn'
_chemical_formula_weight         2070.58

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'
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'
Br Br -0.2901 2.4595 '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        'I -1'
_space_group_name_Hall           '-I 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+1/2, y+1/2, z+1/2'
'-x, -y, -z'
'-x+1/2, -y+1/2, -z+1/2'

_cell_length_a                   9.28488(18)
_cell_length_b                   9.9294(2)
_cell_length_c                   74.1606(14)
_cell_angle_alpha                91.2956(17)
_cell_angle_beta                 90.4755(15)
_cell_angle_gamma                90.4013(18)
_cell_volume                     6834.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(1)
_cell_measurement_reflns_used    14154
_cell_measurement_theta_min      2.8995
_cell_measurement_theta_max      29.2870

_exptl_crystal_description       plate
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.012
_exptl_crystal_F_000             4112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    3.792
_exptl_absorpt_correction_T_min  0.59593
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      130(1)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_detector_area_resol_mean 16.2060
_diffrn_reflns_number            25401
_diffrn_reflns_av_unetI/netI     0.0952
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_measurement_method       'ω scans'
_diffrn_standards_decay_%        ?
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -92
_diffrn_reflns_limit_l_max       86
_diffrn_reflns_theta_min         2.905
_diffrn_reflns_theta_max         26.298
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             13800
_reflns_number_gt                10629
_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 1.171.36.20 (Agilent Technologies, 2012)'
_computing_cell_refinement       
'CrysAlisPro 1.171.36.20 (Agilent Technologies, 2012)'
_computing_data_reduction        
'CrysAlisPro 1.171.36.20 (Agilent Technologies, 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0342P)²+109.2771P] 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         13800
_refine_ls_number_parameters     766
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0974
_refine_ls_R_factor_gt           0.0719
_refine_ls_wR_factor_ref         0.1494
_refine_ls_wR_factor_gt          0.1386
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_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
Br1 Br 0.19722(8) 0.75550(9) 0.10514(2) 0.02083(19) Uani 1 1 d . . . . .
Br2 Br -0.22195(8) 0.73375(9) 0.10564(2) 0.0230(2) Uani 1 1 d . . . . .
Br3 Br 0.00644(9) 0.56897(9) 0.14515(2) 0.02076(19) Uani 1 1 d . . . . .
Br4 Br -0.02407(9) 0.96427(9) 0.14252(2) 0.0223(2) Uani 1 1 d . . . . .
Zn5 Zn -0.01054(9) 0.75506(9) 0.12477(2) 0.0139(2) Uani 1 1 d . . . . .
S30 S -0.3943(2) 0.5996(2) 0.20709(3) 0.0154(4) Uani 1 1 d . . . . .
S27 S -0.5742(2) 0.8415(2) 0.20795(3) 0.0165(4) Uani 1 1 d . . . . .
S3 S 0.1191(2) 0.3615(2) 0.04245(3) 0.0162(4) Uani 1 1 d . . . . .
S24 S -0.1495(2) 0.3603(2) 0.22808(3) 0.0178(4) Uani 1 1 d . . . . .
S28 S -0.6076(2) 0.8596(2) 0.16849(3) 0.0176(4) Uani 1 1 d . . . . .
S14 S -0.3584(2) -0.0993(2) 0.06163(3) 0.0148(4) Uani 1 1 d . . . . .
S31 S -0.3915(2) 0.6069(2) 0.25153(3) 0.0174(4) Uani 1 1 d . . . . .
S26 S -0.5730(2) 0.8484(2) 0.25059(3) 0.0178(4) Uani 1 1 d . . . . .
S9 S -0.3786(2) 0.4084(2) 0.02179(3) 0.0154(4) Uani 1 1 d . . . . .
S18 S 0.3257(2) 0.3785(2) 0.22844(3) 0.0183(4) Uani 1 1 d . . . . .
S21 S -0.3610(2) 0.1369(2) 0.22827(3) 0.0188(4) Uani 1 1 d . . . . .
S2 S 0.1199(2) 0.3450(2) -0.00092(3) 0.0166(4) Uani 1 1 d . . . . .
S16 S -0.6159(2) 0.1065(2) 0.02147(3) 0.0150(4) Uani 1 1 d . . . . .
S6 S -0.1180(2) 0.1626(2) 0.04301(3) 0.0153(4) Uani 1 1 d . . . . .
S23 S -0.1373(2) 0.3779(2) 0.18856(3) 0.0167(4) Uani 1 1 d . . . . .
S7 S -0.1238(2) 0.1530(2) -0.00068(3) 0.0158(4) Uani 1 1 d . . . . .
S12 S -0.6178(2) 0.6011(2) 0.02179(3) 0.0157(4) Uani 1 1 d . . . . .
S10 S -0.3440(2) 0.4043(2) 0.06119(3) 0.0175(4) Uani 1 1 d . . . . .
S15 S -0.6454(2) 0.1313(2) 0.06077(3) 0.0176(4) Uani 1 1 d . . . . .
S4 S 0.1444(2) 0.3964(2) 0.08193(3) 0.0180(4) Uani 1 1 d . . . . .
S20 S 0.1432(2) 0.0952(2) 0.18848(3) 0.0177(4) Uani 1 1 d . . . . .
S22 S -0.3773(2) 0.1009(2) 0.18887(3) 0.0198(4) Uani 1 1 d . . . . .
S19 S 0.1673(2) 0.1202(2) 0.22797(3) 0.0186(4) Uani 1 1 d . . . . .
S8 S -0.1499(2) 0.1245(2) -0.04003(3) 0.0177(4) Uani 1 1 d . . . . .
S32 S -0.3724(2) 0.5982(2) 0.29103(3) 0.0203(5) Uani 1 1 d . . . . .
S11 S -0.6367(2) 0.6295(2) 0.06122(3) 0.0140(4) Uani 1 1 d . . . . .
S13 S -0.3797(2) -0.0902(2) 0.02208(3) 0.0151(4) Uani 1 1 d . . . . .
S25 S -0.5921(2) 0.8870(2) 0.28972(3) 0.0201(4) Uani 1 1 d . . . . .
S29 S -0.3747(2) 0.5790(2) 0.16736(3) 0.0180(4) Uani 1 1 d . . . . .
S5 S -0.1299(2) 0.1473(2) 0.08271(3) 0.0187(4) Uani 1 1 d . . . . .
S1 S 0.1462(2) 0.3488(2) -0.04033(3) 0.0171(4) Uani 1 1 d . . . . .
S17 S 0.3308(2) 0.4054(2) 0.18902(3) 0.0190(4) Uani 1 1 d . . . . .
C9 C -0.0574(8) 0.1983(8) -0.02173(10) 0.0146(16) Uani 1 1 d . . . . .
C39 C -0.4447(8) 0.6660(8) 0.18631(10) 0.0163(17) Uani 1 1 d . . . . .
C35 C -0.4816(8) 0.7212(7) 0.22022(9) 0.0116(15) Uani 1 1 d . . . . .
C13 C -0.5124(8) 0.5931(8) 0.07907(10) 0.0156(17) Uani 1 1 d . . . . .
H13A H -0.428389 0.650866 0.077978 0.019 Uiso 1 1 calc R U . . .
H13B H -0.557336 0.615180 0.090516 0.019 Uiso 1 1 calc R U . . .
C20 C -0.5526(8) 0.0573(8) 0.04284(10) 0.0124(16) Uani 1 1 d . . . . .
C17 C -0.4463(8) -0.0328(8) 0.04299(10) 0.0149(16) Uani 1 1 d . . . . .
C27 C -0.3030(8) 0.1923(8) 0.20716(10) 0.0136(16) Uani 1 1 d . . . . .
C32 C -0.5708(9) 0.7702(8) 0.30783(11) 0.0194(18) Uani 1 1 d . . . . .
H32A H -0.594292 0.816032 0.319103 0.023 Uiso 1 1 calc R U . . .
H32B H -0.639302 0.696886 0.306018 0.023 Uiso 1 1 calc R U . . .
C21 C 0.2310(9) 0.3249(8) 0.17052(10) 0.0194(18) Uani 1 1 d . . . . .
H21A H 0.130533 0.350149 0.171331 0.023 Uiso 1 1 calc R U . . .
H21B H 0.267691 0.357300 0.159189 0.023 Uiso 1 1 calc R U . . .
C22 C 0.2759(8) 0.3109(8) 0.20728(10) 0.0162(17) Uani 1 1 d . . . . .
C25 C 0.2418(8) 0.1739(8) 0.17058(10) 0.0164(17) Uani 1 1 d . . . . .
H25A H 0.342458 0.149631 0.171634 0.020 Uiso 1 1 calc R U . . .
H25B H 0.206262 0.137948 0.159095 0.020 Uiso 1 1 calc R U . . .
C26 C -0.2518(8) 0.2498(8) 0.24067(10) 0.0155(17) Uani 1 1 d . . . . .
C4 C -0.0009(8) 0.2518(8) 0.01183(10) 0.0145(16) Uani 1 1 d . . . . .
C5 C 0.0567(7) 0.3147(8) 0.06372(10) 0.0134(16) Uani 1 1 d . U . . .
C40 C -0.4381(8) 0.6814(8) 0.27245(10) 0.0156(17) Uani 1 1 d . . . . .
C28 C -0.3412(8) 0.2143(8) 0.17080(11) 0.0185(17) Uani 1 1 d . . . . .
H28A H -0.364387 0.168933 0.159409 0.022 Uiso 1 1 calc R U . . .
H28B H -0.404088 0.291536 0.172022 0.022 Uiso 1 1 calc R U . . .
C12 C -0.4409(8) 0.4677(8) 0.04294(10) 0.0139(16) Uani 1 1 d . . . . .
C33 C -0.5226(8) 0.7916(8) 0.27194(10) 0.0167(17) Uani 1 1 d . . . . .
C14 C -0.4635(8) 0.4481(8) 0.07932(10) 0.0157(17) Uani 1 1 d . . . . .
H14A H -0.547537 0.389484 0.078585 0.019 Uiso 1 1 calc R U . . .
H14B H -0.415184 0.432154 0.090707 0.019 Uiso 1 1 calc R U . . .
C2 C 0.0554(8) 0.2860(8) -0.02182(10) 0.0135(16) Uani 1 1 d . . . . .
C3 C -0.0004(8) 0.2568(8) 0.03013(10) 0.0153(17) Uani 1 1 d . . . . .
C6 C 0.0224(8) 0.3567(8) 0.09981(10) 0.0152(16) Uani 1 1 d . U . . .
H6A H 0.063766 0.387173 0.111257 0.018 Uiso 1 1 calc R U . . .
H6B H -0.067328 0.404168 0.098036 0.018 Uiso 1 1 calc R U . . .
C34 C -0.4811(8) 0.7261(8) 0.23822(10) 0.0155(17) Uani 1 1 d . . . . .
C15 C -0.5490(8) 0.5554(8) 0.04292(10) 0.0134(16) Uani 1 1 d . . . . .
C18 C -0.4787(8) -0.0506(8) 0.07953(10) 0.0136(16) Uani 1 1 d . . . . .
H18A H -0.564450 -0.106894 0.078726 0.016 Uiso 1 1 calc R U . . .
H18B H -0.432152 -0.067172 0.091014 0.016 Uiso 1 1 calc R U . . .
C30 C -0.2066(8) 0.2950(8) 0.20695(10) 0.0150(16) Uani 1 1 d . . . . .
C38 C -0.4256(8) 0.6918(8) 0.14973(10) 0.0164(17) Uani 1 1 d . . . . .
H38A H -0.364701 0.771503 0.150449 0.020 Uiso 1 1 calc R U . . .
H38B H -0.410051 0.647811 0.138098 0.020 Uiso 1 1 calc R U . . .
C8 C -0.0480(8) 0.2192(8) 0.06380(10) 0.0158(17) Uani 1 1 d . . . . .
C31 C -0.4217(9) 0.7118(9) 0.30949(11) 0.0225(19) Uani 1 1 d . . . . .
H31A H -0.415367 0.663582 0.320694 0.027 Uiso 1 1 calc R U . . .
H31B H -0.352252 0.785249 0.310183 0.027 Uiso 1 1 calc R U . . .
C37 C -0.5830(8) 0.7338(8) 0.15109(11) 0.0183(17) Uani 1 1 d . . . . .
H37A H -0.641859 0.655480 0.153635 0.022 Uiso 1 1 calc R U . . .
H37B H -0.614641 0.768808 0.139626 0.022 Uiso 1 1 calc R U . . .
C11 C -0.4998(8) 0.5024(8) 0.00899(9) 0.0116(15) Uani 1 1 d . . . . .
C24 C 0.2049(8) 0.1924(8) 0.20697(10) 0.0146(16) Uani 1 1 d . . . . .
C16 C -0.4991(8) 0.0041(8) 0.00906(10) 0.0133(16) Uani 1 1 d . . . . .
C23 C 0.2489(8) 0.2485(8) 0.24094(10) 0.0161(17) Uani 1 1 d . . . . .
C10 C -0.0319(8) 0.1614(8) -0.05848(10) 0.0158(17) Uani 1 1 d . . . . .
H10A H 0.050369 0.101988 -0.057917 0.019 Uiso 1 1 calc R U . . .
H10B H -0.082724 0.141305 -0.069711 0.019 Uiso 1 1 calc R U . . .
C7 C -0.0078(9) 0.2073(8) 0.10043(10) 0.0195(18) Uani 1 1 d . . . . .
H7A H -0.049004 0.186872 0.112035 0.023 Uiso 1 1 calc R U . . .
H7B H 0.082395 0.159216 0.099391 0.023 Uiso 1 1 calc R U . . .
C36 C -0.5287(8) 0.7752(8) 0.18651(10) 0.0133(16) Uani 1 1 d . U . . .
C29 C -0.1877(8) 0.2632(8) 0.17031(10) 0.0177(17) Uani 1 1 d . . . . .
H29A H -0.172093 0.307645 0.158976 0.021 Uiso 1 1 calc R U . . .
H29B H -0.124635 0.185742 0.170595 0.021 Uiso 1 1 calc R U . . .
C1 C 0.0227(8) 0.3063(8) -0.05882(10) 0.0152(16) Uani 1 1 d . . . . .
H1A H -0.059021 0.366523 -0.058251 0.018 Uiso 1 1 calc R U . . .
H1B H 0.071120 0.320537 -0.070158 0.018 Uiso 1 1 calc R U . . .
C19 C -0.5234(8) 0.0959(8) 0.07913(10) 0.0158(17) Uani 1 1 d . . . . .
H19A H -0.437931 0.151806 0.078087 0.019 Uiso 1 1 calc R U . . .
H19B H -0.569298 0.119768 0.090451 0.019 Uiso 1 1 calc R U . . .
Cl2 Cl -0.2949(2) 0.3801(2) 0.12483(3) 0.0196(4) Uani 1 1 d . . . . .
Cl1 Cl -0.6284(2) 0.4509(2) 0.12344(3) 0.0194(4) Uani 1 1 d . . . . .
C41 C -0.5708(8) 0.2859(8) 0.12453(10) 0.0144(17) Uani 1 1 d . . . . .
C42 C -0.6741(8) 0.1834(8) 0.12567(10) 0.0146(16) Uani 1 1 d . . . . .
H42A H -0.771605 0.203747 0.126153 0.018 Uiso 1 1 calc R U . . .
C43 C -0.6285(10) 0.0517(9) 0.12605(11) 0.026(2) Uani 1 1 d . . . . .
H43A H -0.696405 -0.017113 0.126910 0.031 Uiso 1 1 calc R U . . .
C44 C -0.4848(9) 0.0196(8) 0.12520(10) 0.0194(18) Uani 1 1 d . . . . .
H44A H -0.456922 -0.070197 0.125111 0.023 Uiso 1 1 calc R U . . .
C45 C -0.3817(8) 0.1203(8) 0.12448(10) 0.0174(17) Uani 1 1 d . . . . .
H45A H -0.284481 0.098869 0.123987 0.021 Uiso 1 1 calc R U . . .
C46 C -0.4252(7) 0.2545(7) 0.12451(10) 0.0117(15) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Zn5 2.4263(12) . ?
Br2 Zn5 2.4175(11) . ?
Br3 Zn5 2.4186(12) . ?
Br4 Zn5 2.4385(12) . ?
S30 C35 1.743(8) . ?
S30 C39 1.751(8) . ?
S27 C35 1.745(7) . ?
S27 C36 1.763(8) . ?
S3 C3 1.752(8) . ?
S3 C5 1.756(8) . ?
S24 C26 1.740(8) . ?
S24 C30 1.759(7) . ?
S28 C36 1.752(7) . ?
S28 C37 1.793(8) . ?
S14 C17 1.745(8) . ?
S14 C18 1.803(8) . ?
S31 C40 1.762(8) . ?
S31 C34 1.766(8) . ?
S26 C34 1.738(8) . ?
S26 C33 1.754(8) . ?
S9 C11 1.754(7) . ?
S9 C12 1.766(8) . ?
S18 C22 1.750(8) . ?
S18 C23 1.757(9) . ?
S21 C26 1.747(7) . ?
S21 C27 1.759(8) . ?
S2 C2 1.744(7) . ?
S2 C4 1.747(8) . ?
S16 C16 1.746(7) . ?
S16 C20 1.766(7) . ?
S6 C3 1.739(8) . ?
S6 C8 1.748(8) . ?
S23 C30 1.735(8) . ?
S23 C29 1.806(7) . ?
S7 C4 1.747(8) . ?
S7 C9 1.750(8) . ?
S12 C11 1.747(7) . ?
S12 C15 1.758(7) . ?
S10 C12 1.750(8) . ?
S10 C14 1.798(8) . ?
S15 C20 1.742(8) . ?
S15 C19 1.807(7) . ?
S4 C5 1.752(7) . ?
S4 C6 1.800(7) . ?
S20 C24 1.749(8) . ?
S20 C25 1.808(8) . ?
S22 C27 1.749(8) . ?
S22 C28 1.802(9) . ?
S19 C23 1.743(8) . ?
S19 C24 1.766(8) . ?
S8 C9 1.744(7) . ?
S8 C10 1.802(8) . ?
S32 C40 1.732(8) . ?
S32 C31 1.818(8) . ?
S11 C15 1.740(8) . ?
S11 C13 1.794(7) . ?
S13 C16 1.753(8) . ?
S13 C17 1.759(8) . ?
S25 C33 1.737(8) . ?
S25 C32 1.804(8) . ?
S29 C39 1.764(8) . ?
S29 C38 1.803(8) . ?
S5 C8 1.764(8) . ?
S5 C7 1.815(8) . ?
S1 C2 1.742(8) . ?
S1 C1 1.821(7) . ?
S17 C22 1.742(8) . ?
S17 C21 1.816(8) . ?
C9 C2 1.358(11) . ?
C39 C36 1.340(10) . ?
C35 C34 1.334(10) . ?
C13 C14 1.514(10) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C20 C17 1.336(10) . ?
C27 C30 1.352(11) . ?
C32 C31 1.510(11) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C21 C25 1.504(11) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C24 1.345(11) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C26 1.384(15) 4_455 ?
C4 C3 1.357(11) . ?
C5 C8 1.353(11) . ?
C40 C33 1.352(11) . ?
C28 C29 1.504(10) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C12 C15 1.334(10) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C6 C7 1.509(11) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C18 C19 1.516(10) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C38 C37 1.526(10) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C11 C11 1.334(14) 3_465 ?
C16 C16 1.345(14) 3_455 ?
C23 C23 1.344(15) 4 ?
C10 C1 1.522(11) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
Cl2 C46 1.731(7) . ?
Cl1 C41 1.730(8) . ?
C41 C46 1.389(10) . ?
C41 C42 1.398(11) . ?
C42 C43 1.379(11) . ?
C42 H42A 0.9300 . ?
C43 C44 1.375(12) . ?
C43 H43A 0.9300 . ?
C44 C45 1.381(11) . ?
C44 H44A 0.9300 . ?
C45 C46 1.395(10) . ?
C45 H45A 0.9300 . ?

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
Br2 Zn5 Br3 111.18(5) . . ?
Br2 Zn5 Br1 107.13(4) . . ?
Br3 Zn5 Br1 109.54(4) . . ?
Br2 Zn5 Br4 109.20(4) . . ?
Br3 Zn5 Br4 108.68(4) . . ?
Br1 Zn5 Br4 111.12(5) . . ?
C35 S30 C39 95.6(4) . . ?
C35 S27 C36 95.8(4) . . ?
C3 S3 C5 95.3(4) . . ?
C26 S24 C30 95.4(4) . . ?
C36 S28 C37 98.8(4) . . ?
C17 S14 C18 101.1(4) . . ?
C40 S31 C34 95.6(4) . . ?
C34 S26 C33 96.3(4) . . ?
C11 S9 C12 95.4(4) . . ?
C22 S18 C23 95.7(4) . . ?
C26 S21 C27 94.6(4) . . ?
C2 S2 C4 95.5(4) . . ?
C16 S16 C20 95.6(4) . . ?
C3 S6 C8 95.2(4) . . ?
C30 S23 C29 101.1(4) . . ?
C4 S7 C9 95.2(4) . . ?
C11 S12 C15 95.9(4) . . ?
C12 S10 C14 100.0(4) . . ?
C20 S15 C19 100.1(3) . . ?
C5 S4 C6 100.0(4) . . ?
C24 S20 C25 100.0(4) . . ?
C27 S22 C28 100.5(4) . . ?
C23 S19 C24 95.4(4) . . ?
C9 S8 C10 101.9(4) . . ?
C40 S32 C31 102.0(4) . . ?
C15 S11 C13 100.5(4) . . ?
C16 S13 C17 95.2(4) . . ?
C33 S25 C32 100.1(4) . . ?
C39 S29 C38 100.3(4) . . ?
C8 S5 C7 100.1(4) . . ?
C2 S1 C1 102.0(4) . . ?
C22 S17 C21 101.8(4) . . ?
C2 C9 S8 128.6(6) . . ?
C2 C9 S7 117.2(6) . . ?
S8 C9 S7 114.1(4) . . ?
C36 C39 S30 117.8(6) . . ?
C36 C39 S29 127.8(6) . . ?
S30 C39 S29 114.5(4) . . ?
C34 C35 S30 124.8(6) . . ?
C34 C35 S27 120.6(6) . . ?
S30 C35 S27 114.6(4) . . ?
C14 C13 S11 114.3(5) . . ?
C14 C13 H13A 108.7 . . ?
S11 C13 H13A 108.7 . . ?
C14 C13 H13B 108.7 . . ?
S11 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
C17 C20 S15 129.7(6) . . ?
C17 C20 S16 116.7(6) . . ?
S15 C20 S16 113.5(4) . . ?
C20 C17 S14 128.1(6) . . ?
C20 C17 S13 117.7(6) . . ?
S14 C17 S13 114.2(4) . . ?
C30 C27 S22 128.4(6) . . ?
C30 C27 S21 117.8(6) . . ?
S22 C27 S21 113.8(4) . . ?
C31 C32 S25 114.5(6) . . ?
C31 C32 H32A 108.6 . . ?
S25 C32 H32A 108.6 . . ?
C31 C32 H32B 108.6 . . ?
S25 C32 H32B 108.6 . . ?
H32A C32 H32B 107.6 . . ?
C25 C21 S17 112.5(5) . . ?
C25 C21 H21A 109.1 . . ?
S17 C21 H21A 109.1 . . ?
C25 C21 H21B 109.1 . . ?
S17 C21 H21B 109.1 . . ?
H21A C21 H21B 107.8 . . ?
C24 C22 S17 128.0(6) . . ?
C24 C22 S18 117.1(6) . . ?
S17 C22 S18 114.8(5) . . ?
C21 C25 S20 114.4(5) . . ?
C21 C25 H25A 108.7 . . ?
S20 C25 H25A 108.7 . . ?
C21 C25 H25B 108.7 . . ?
S20 C25 H25B 108.7 . . ?
H25A C25 H25B 107.6 . . ?
C26 C26 S24 122.7(8) 4_455 . ?
C26 C26 S21 121.5(8) 4_455 . ?
S24 C26 S21 115.8(4) . . ?
C3 C4 S7 122.4(6) . . ?
C3 C4 S2 122.5(6) . . ?
S7 C4 S2 115.2(4) . . ?
C8 C5 S4 129.3(6) . . ?
C8 C5 S3 116.3(6) . . ?
S4 C5 S3 114.4(4) . . ?
C33 C40 S32 128.9(6) . . ?
C33 C40 S31 116.7(6) . . ?
S32 C40 S31 114.4(4) . . ?
C29 C28 S22 113.8(6) . . ?
C29 C28 H28A 108.8 . . ?
S22 C28 H28A 108.8 . . ?
C29 C28 H28B 108.8 . . ?
S22 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
C15 C12 S10 129.3(6) . . ?
C15 C12 S9 117.3(6) . . ?
S10 C12 S9 113.4(4) . . ?
C40 C33 S25 129.1(6) . . ?
C40 C33 S26 117.1(6) . . ?
S25 C33 S26 113.8(5) . . ?
C13 C14 S10 113.4(6) . . ?
C13 C14 H14A 108.9 . . ?
S10 C14 H14A 108.9 . . ?
C13 C14 H14B 108.9 . . ?
S10 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
C9 C2 S1 128.3(6) . . ?
C9 C2 S2 117.0(6) . . ?
S1 C2 S2 114.7(4) . . ?
C4 C3 S6 123.0(6) . . ?
C4 C3 S3 121.8(6) . . ?
S6 C3 S3 115.3(4) . . ?
C7 C6 S4 111.6(5) . . ?
C7 C6 H6A 109.3 . . ?
S4 C6 H6A 109.3 . . ?
C7 C6 H6B 109.3 . . ?
S4 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
C35 C34 S26 122.7(6) . . ?
C35 C34 S31 123.2(6) . . ?
S26 C34 S31 114.2(4) . . ?
C12 C15 S11 128.7(6) . . ?
C12 C15 S12 117.0(6) . . ?
S11 C15 S12 114.3(4) . . ?
C19 C18 S14 113.8(5) . . ?
C19 C18 H18A 108.8 . . ?
S14 C18 H18A 108.8 . . ?
C19 C18 H18B 108.8 . . ?
S14 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
C27 C30 S23 128.8(6) . . ?
C27 C30 S24 116.4(6) . . ?
S23 C30 S24 114.8(4) . . ?
C37 C38 S29 112.1(6) . . ?
C37 C38 H38A 109.2 . . ?
S29 C38 H38A 109.2 . . ?
C37 C38 H38B 109.2 . . ?
S29 C38 H38B 109.2 . . ?
H38A C38 H38B 107.9 . . ?
C5 C8 S6 117.8(6) . . ?
C5 C8 S5 127.6(6) . . ?
S6 C8 S5 114.6(4) . . ?
C32 C31 S32 114.4(5) . . ?
C32 C31 H31A 108.7 . . ?
S32 C31 H31A 108.7 . . ?
C32 C31 H31B 108.7 . . ?
S32 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
C38 C37 S28 111.4(5) . . ?
C38 C37 H37A 109.3 . . ?
S28 C37 H37A 109.3 . . ?
C38 C37 H37B 109.3 . . ?
S28 C37 H37B 109.3 . . ?
H37A C37 H37B 108.0 . . ?
C11 C11 S12 123.7(8) 3_465 . ?
C11 C11 S9 122.0(8) 3_465 . ?
S12 C11 S9 114.4(4) . . ?
C22 C24 S20 129.3(6) . . ?
C22 C24 S19 117.1(6) . . ?
S20 C24 S19 113.6(4) . . ?
C16 C16 S16 123.0(8) 3_455 . ?
C16 C16 S13 122.2(8) 3_455 . ?
S16 C16 S13 114.8(4) . . ?
C23 C23 S19 123.6(9) 4 . ?
C23 C23 S18 121.6(9) 4 . ?
S19 C23 S18 114.7(4) . . ?
C1 C10 S8 114.9(5) . . ?
C1 C10 H10A 108.5 . . ?
S8 C10 H10A 108.5 . . ?
C1 C10 H10B 108.5 . . ?
S8 C10 H10B 108.5 . . ?
H10A C10 H10B 107.5 . . ?
C6 C7 S5 113.3(5) . . ?
C6 C7 H7A 108.9 . . ?
S5 C7 H7A 108.9 . . ?
C6 C7 H7B 108.9 . . ?
S5 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
C39 C36 S28 129.5(6) . . ?
C39 C36 S27 116.3(6) . . ?
S28 C36 S27 114.1(4) . . ?
C28 C29 S23 114.6(5) . . ?
C28 C29 H29A 108.6 . . ?
S23 C29 H29A 108.6 . . ?
C28 C29 H29B 108.6 . . ?
S23 C29 H29B 108.6 . . ?
H29A C29 H29B 107.6 . . ?
C10 C1 S1 113.2(5) . . ?
C10 C1 H1A 108.9 . . ?
S1 C1 H1A 108.9 . . ?
C10 C1 H1B 108.9 . . ?
S1 C1 H1B 108.9 . . ?
H1A C1 H1B 107.8 . . ?
C18 C19 S15 113.1(5) . . ?
C18 C19 H19A 109.0 . . ?
S15 C19 H19A 109.0 . . ?
C18 C19 H19B 109.0 . . ?
S15 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
C46 C41 C42 120.0(7) . . ?
C46 C41 Cl1 121.3(6) . . ?
C42 C41 Cl1 118.6(6) . . ?
C43 C42 C41 118.7(7) . . ?
C43 C42 H42A 120.7 . . ?
C41 C42 H42A 120.7 . . ?
C44 C43 C42 121.5(8) . . ?
C44 C43 H43A 119.2 . . ?
C42 C43 H43A 119.2 . . ?
C43 C44 C45 120.2(8) . . ?
C43 C44 H44A 119.9 . . ?
C45 C44 H44A 119.9 . . ?
C44 C45 C46 119.2(7) . . ?
C44 C45 H45A 120.4 . . ?
C46 C45 H45A 120.4 . . ?
C41 C46 C45 120.2(7) . . ?
C41 C46 Cl2 120.9(6) . . ?
C45 C46 Cl2 118.9(6) . . ?

_refine_diff_density_max         0.963
_refine_diff_density_min         -1.011
_refine_diff_density_rms         0.186

####################################################################### 
# 
# 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_shelx_CCDC5
_database_code_depnum_ccdc_archive 'CCDC 2094706'
loop_
_audit_author_name
_audit_author_address
'Gennadii Shilov'
;Institute of Problems of Chemical Physics
Russia
;
_audit_update_record             
;
2021-07-06 deposited with the CCDC.	2021-08-31 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         ?
_chemical_formula_sum            'C46 H36 Br4 Cl2 S32 Zn'
_chemical_formula_weight         2070.58

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'
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'
Br Br -0.2901 2.4595 '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        'I -1'
_space_group_name_Hall           '-I 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+1/2, y+1/2, z+1/2'
'-x, -y, -z'
'-x+1/2, -y+1/2, -z+1/2'

_cell_length_a                   9.3549(2)
_cell_length_b                   9.9886(3)
_cell_length_c                   74.2441(18)
_cell_angle_alpha                91.250(2)
_cell_angle_beta                 90.478(2)
_cell_angle_gamma                90.243(2)
_cell_volume                     6935.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    240(1)
_cell_measurement_reflns_used    13367
_cell_measurement_theta_min      2.8266
_cell_measurement_theta_max      29.2104

_exptl_crystal_description       plate
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.983
_exptl_crystal_F_000             4112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    3.737
_exptl_absorpt_correction_T_min  0.74224
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      240.00(10)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_detector_area_resol_mean 16.2060
_diffrn_reflns_number            26387
_diffrn_reflns_av_unetI/netI     0.1207
_diffrn_reflns_av_R_equivalents  0.0699
_diffrn_measurement_method       'ω scans'
_diffrn_standards_decay_%        ?
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -72
_diffrn_reflns_limit_l_max       92
_diffrn_reflns_theta_min         2.832
_diffrn_reflns_theta_max         26.300
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             14025
_reflns_number_gt                9039
_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 1.171.36.20 (Agilent Technologies, 2012)'
_computing_cell_refinement       
'CrysAlisPro 1.171.36.20 (Agilent Technologies, 2012)'
_computing_data_reduction        
'CrysAlisPro 1.171.36.20 (Agilent Technologies, 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0404P)²] 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         14025
_refine_ls_number_parameters     766
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1116
_refine_ls_R_factor_gt           0.0678
_refine_ls_wR_factor_ref         0.1432
_refine_ls_wR_factor_gt          0.1254
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_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
Br1 Br 0.19680(8) 0.75581(9) 0.10519(2) 0.0396(2) Uani 1 1 d . . . . .
Br2 Br -0.21992(8) 0.73576(10) 0.10562(2) 0.0437(2) Uani 1 1 d . . . . .
Br3 Br 0.00546(9) 0.56938(8) 0.14497(2) 0.0387(2) Uani 1 1 d . . . . .
Br4 Br -0.02199(9) 0.96279(9) 0.14251(2) 0.0431(2) Uani 1 1 d . . . . .
Zn5 Zn -0.01007(8) 0.75523(9) 0.12473(2) 0.0259(2) Uani 1 1 d . . . . .
S30 S -0.3964(2) 0.60249(19) 0.20735(2) 0.0282(4) Uani 1 1 d . . . . .
S27 S -0.5754(2) 0.8432(2) 0.20789(2) 0.0303(5) Uani 1 1 d . . . . .
S3 S 0.1186(2) 0.3609(2) 0.04245(2) 0.0290(4) Uani 1 1 d . . . . .
S24 S -0.1516(2) 0.3602(2) 0.22813(2) 0.0326(5) Uani 1 1 d . . . . .
S28 S -0.6077(2) 0.8597(2) 0.16855(2) 0.0329(5) Uani 1 1 d . . . . .
S14 S -0.35991(19) -0.0988(2) 0.06159(2) 0.0276(4) Uani 1 1 d . . . . .
S31 S -0.3943(2) 0.6098(2) 0.25149(2) 0.0314(5) Uani 1 1 d . . . . .
S26 S -0.5737(2) 0.8501(2) 0.25064(2) 0.0336(5) Uani 1 1 d . . . . .
S9 S -0.3789(2) 0.4089(2) 0.02173(2) 0.0296(5) Uani 1 1 d . . . . .
S18 S 0.3252(2) 0.3773(2) 0.22854(2) 0.0340(5) Uani 1 1 d . . . . .
S21 S -0.3577(2) 0.1358(2) 0.22840(2) 0.0347(5) Uani 1 1 d . . . . .
S2 S 0.1197(2) 0.3445(2) -0.00094(2) 0.0300(5) Uani 1 1 d . . . . .
S16 S -0.6164(2) 0.1048(2) 0.02136(2) 0.0280(4) Uani 1 1 d . . . . .
S6 S -0.1165(2) 0.1644(2) 0.04288(2) 0.0285(4) Uani 1 1 d . . . . .
S23 S -0.1385(2) 0.3769(2) 0.18866(2) 0.0312(5) Uani 1 1 d . . . . .
S7 S -0.1221(2) 0.1548(2) -0.00066(2) 0.0300(5) Uani 1 1 d . . . . .
S12 S -0.61722(19) 0.5999(2) 0.02171(2) 0.0285(4) Uani 1 1 d . . . . .
S10 S -0.34492(19) 0.4044(2) 0.06111(2) 0.0322(5) Uani 1 1 d . . . . .
S15 S -0.6461(2) 0.1291(2) 0.06061(2) 0.0331(5) Uani 1 1 d . . . . .
S4 S 0.1422(2) 0.3952(2) 0.08190(2) 0.0339(5) Uani 1 1 d . . . . .
S20 S 0.1464(2) 0.0962(2) 0.18862(2) 0.0330(5) Uani 1 1 d . . . . .
S22 S -0.3747(2) 0.1014(2) 0.18895(2) 0.0374(5) Uani 1 1 d . . . . .
S19 S 0.1691(2) 0.1215(2) 0.22806(2) 0.0346(5) Uani 1 1 d . . . . .
S8 S -0.1480(2) 0.1264(2) -0.03996(2) 0.0338(5) Uani 1 1 d . . . . .
S32 S -0.3751(2) 0.6001(2) 0.29089(2) 0.0378(5) Uani 1 1 d . . . . .
S11 S -0.63559(18) 0.6281(2) 0.06107(2) 0.0270(4) Uani 1 1 d . . . . .
S13 S -0.38034(19) -0.08895(19) 0.02207(2) 0.0282(4) Uani 1 1 d . . . . .
S25 S -0.5925(2) 0.8866(2) 0.28976(2) 0.0389(5) Uani 1 1 d . . . . .
S29 S -0.3768(2) 0.5814(2) 0.16770(2) 0.0337(5) Uani 1 1 d . . . . .
S5 S -0.1286(2) 0.1484(2) 0.08250(2) 0.0354(5) Uani 1 1 d . . . . .
S1 S 0.1454(2) 0.3482(2) -0.04025(2) 0.0326(5) Uani 1 1 d . . . . .
S17 S 0.3322(2) 0.4041(2) 0.18919(2) 0.0370(5) Uani 1 1 d . . . . .
C9 C -0.0575(7) 0.2002(7) -0.02175(8) 0.0211(15) Uani 1 1 d . . . . .
C39 C -0.4468(7) 0.6701(7) 0.18646(8) 0.0244(16) Uani 1 1 d . . . . .
C35 C -0.4854(7) 0.7235(7) 0.22004(8) 0.0240(16) Uani 1 1 d . . . . .
C13 C -0.5135(8) 0.5907(7) 0.07912(8) 0.0307(18) Uani 1 1 d . . . . .
H13A H -0.431047 0.649492 0.078347 0.037 Uiso 1 1 calc R U . . .
H13B H -0.559964 0.610344 0.090493 0.037 Uiso 1 1 calc R U . . .
C20 C -0.5545(7) 0.0551(7) 0.04263(8) 0.0192(15) Uani 1 1 d . . . . .
C17 C -0.4469(7) -0.0325(7) 0.04284(8) 0.0222(16) Uani 1 1 d . . . . .
C27 C -0.3007(8) 0.1919(7) 0.20733(8) 0.0272(17) Uani 1 1 d . . . . .
C32 C -0.5679(8) 0.7726(8) 0.30788(9) 0.0320(18) Uani 1 1 d . . . . .
H32A H -0.588533 0.819758 0.319115 0.038 Uiso 1 1 calc R U . . .
H32B H -0.637358 0.700746 0.306450 0.038 Uiso 1 1 calc R U . . .
C21 C 0.2337(8) 0.3249(8) 0.17085(8) 0.0345(19) Uani 1 1 d . . . . .
H21A H 0.134248 0.351459 0.171624 0.041 Uiso 1 1 calc R U . . .
H21B H 0.270582 0.356972 0.159546 0.041 Uiso 1 1 calc R U . . .
C22 C 0.2759(8) 0.3087(7) 0.20739(8) 0.0274(17) Uani 1 1 d . . . . .
C25 C 0.2416(8) 0.1760(8) 0.17072(9) 0.038(2) Uani 1 1 d . . . . .
H25A H 0.341313 0.150315 0.171446 0.046 Uiso 1 1 calc R U . . .
H25B H 0.204019 0.141987 0.159291 0.046 Uiso 1 1 calc R U . . .
C26 C -0.2521(8) 0.2498(8) 0.24078(8) 0.0304(18) Uani 1 1 d . . . . .
C4 C -0.0003(7) 0.2531(7) 0.01183(9) 0.0267(17) Uani 1 1 d . . . . .
C5 C 0.0564(7) 0.3125(7) 0.06369(8) 0.0212(15) Uani 1 1 d . . . . .
C40 C -0.4417(7) 0.6835(7) 0.27219(8) 0.0255(17) Uani 1 1 d . . . . .
C28 C -0.3355(8) 0.2120(8) 0.17097(9) 0.037(2) Uani 1 1 d . . . . .
H28A H -0.355575 0.165039 0.159649 0.044 Uiso 1 1 calc R U . . .
H28B H -0.400263 0.287407 0.171791 0.044 Uiso 1 1 calc R U . . .
C12 C -0.4400(7) 0.4683(7) 0.04263(8) 0.0213(16) Uani 1 1 d . . . . .
C33 C -0.5247(7) 0.7924(7) 0.27174(8) 0.0254(17) Uani 1 1 d . . . . .
C14 C -0.4626(8) 0.4487(8) 0.07914(8) 0.0336(19) Uani 1 1 d . . . . .
H14A H -0.545172 0.389694 0.078525 0.040 Uiso 1 1 calc R U . . .
H14B H -0.413730 0.433279 0.090479 0.040 Uiso 1 1 calc R U . . .
C2 C 0.0547(7) 0.2851(7) -0.02182(8) 0.0264(17) Uani 1 1 d . . . . .
C3 C 0.0005(7) 0.2585(7) 0.03000(8) 0.0256(16) Uani 1 1 d . . . . .
C6 C 0.0201(7) 0.3549(8) 0.09952(8) 0.0321(19) Uani 1 1 d . . . . .
H6A H 0.060041 0.385628 0.110993 0.039 Uiso 1 1 calc R U . . .
H6B H -0.068906 0.402152 0.097612 0.039 Uiso 1 1 calc R U . . .
C34 C -0.4818(7) 0.7262(7) 0.23845(8) 0.0253(16) Uani 1 1 d . . . . .
C15 C -0.5484(7) 0.5538(7) 0.04276(8) 0.0200(15) Uani 1 1 d . . . . .
C18 C -0.4795(8) -0.0487(8) 0.07940(8) 0.0352(19) Uani 1 1 d . . . . .
H18A H -0.563471 -0.105909 0.078764 0.042 Uiso 1 1 calc R U . . .
H18B H -0.432418 -0.063877 0.090868 0.042 Uiso 1 1 calc R U . . .
C30 C -0.2084(7) 0.2950(7) 0.20712(8) 0.0263(17) Uani 1 1 d . . . . .
C38 C -0.4266(8) 0.6921(7) 0.14998(8) 0.0305(18) Uani 1 1 d . . . . .
H38A H -0.365937 0.771104 0.150625 0.037 Uiso 1 1 calc R U . . .
H38B H -0.410925 0.647564 0.138435 0.037 Uiso 1 1 calc R U . . .
C8 C -0.0485(7) 0.2207(7) 0.06387(8) 0.0244(16) Uani 1 1 d . . . . .
C31 C -0.4222(8) 0.7119(8) 0.30940(8) 0.0344(19) Uani 1 1 d . . . . .
H31A H -0.416860 0.662841 0.320512 0.041 Uiso 1 1 calc R U . . .
H31B H -0.351935 0.783538 0.310204 0.041 Uiso 1 1 calc R U . . .
C37 C -0.5834(8) 0.7351(7) 0.15119(8) 0.0282(18) Uani 1 1 d . . . . .
H37A H -0.642412 0.657641 0.153659 0.034 Uiso 1 1 calc R U . . .
H37B H -0.613871 0.770430 0.139726 0.034 Uiso 1 1 calc R U . . .
C11 C -0.4990(7) 0.5020(7) 0.00931(7) 0.0226(16) Uani 1 1 d . . . . .
C24 C 0.2065(7) 0.1921(7) 0.20719(8) 0.0261(17) Uani 1 1 d . . . . .
C16 C -0.4987(7) 0.0034(7) 0.00910(8) 0.0240(16) Uani 1 1 d . . . . .
C23 C 0.2485(8) 0.2496(7) 0.24092(8) 0.0286(17) Uani 1 1 d . . . . .
C10 C -0.0306(8) 0.1627(8) -0.05831(8) 0.0314(18) Uani 1 1 d . . . . .
H10A H 0.050678 0.102881 -0.057750 0.038 Uiso 1 1 calc R U . . .
H10B H -0.080970 0.143309 -0.069544 0.038 Uiso 1 1 calc R U . . .
C7 C -0.0100(8) 0.2085(8) 0.10032(8) 0.036(2) Uani 1 1 d . . . . .
H7A H -0.052549 0.189392 0.111855 0.043 Uiso 1 1 calc R U . . .
H7B H 0.079478 0.160186 0.099549 0.043 Uiso 1 1 calc R U . . .
C36 C -0.5303(7) 0.7771(7) 0.18686(8) 0.0256(17) Uani 1 1 d . . . . .
C29 C -0.1877(8) 0.2644(8) 0.17042(9) 0.037(2) Uani 1 1 d . . . . .
H29A H -0.175228 0.310585 0.159179 0.044 Uiso 1 1 calc R U . . .
H29B H -0.122423 0.189266 0.170389 0.044 Uiso 1 1 calc R U . . .
C1 C 0.0242(7) 0.3052(7) -0.05861(8) 0.0270(17) Uani 1 1 d . . . . .
H1A H -0.056627 0.365565 -0.058167 0.032 Uiso 1 1 calc R U . . .
H1B H 0.072898 0.318725 -0.069917 0.032 Uiso 1 1 calc R U . . .
C19 C -0.5265(8) 0.0927(8) 0.07906(9) 0.039(2) Uani 1 1 d . . . . .
H19A H -0.442808 0.149946 0.078298 0.047 Uiso 1 1 calc R U . . .
H19B H -0.573959 0.114588 0.090302 0.047 Uiso 1 1 calc R U . . .
Cl2 Cl -0.29802(19) 0.3805(2) 0.12489(2) 0.0384(5) Uani 1 1 d . . . . .
Cl1 Cl -0.6290(2) 0.44816(19) 0.12365(2) 0.0361(5) Uani 1 1 d . . . . .
C41 C -0.5705(7) 0.2851(7) 0.12470(9) 0.0267(17) Uani 1 1 d . . . . .
C42 C -0.6706(8) 0.1827(8) 0.12579(9) 0.0338(19) Uani 1 1 d . . . . .
H42A H -0.767570 0.202322 0.126385 0.041 Uiso 1 1 calc R U . . .
C43 C -0.6253(10) 0.0521(8) 0.12599(9) 0.040(2) Uani 1 1 d . . . . .
H43A H -0.692528 -0.016473 0.126625 0.048 Uiso 1 1 calc R U . . .
C44 C -0.4810(9) 0.0203(8) 0.12526(9) 0.038(2) Uani 1 1 d . . . . .
H44A H -0.451977 -0.068597 0.125295 0.046 Uiso 1 1 calc R U . . .
C45 C -0.3813(8) 0.1220(8) 0.12449(8) 0.0334(19) Uani 1 1 d . . . . .
H45A H -0.284444 0.101613 0.123958 0.040 Uiso 1 1 calc R U . . .
C46 C -0.4249(8) 0.2545(7) 0.12449(8) 0.0260(17) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Zn5 2.4284(11) . ?
Br2 Zn5 2.4173(10) . ?
Br3 Zn5 2.4178(12) . ?
Br4 Zn5 2.4367(11) . ?
S30 C35 1.736(7) . ?
S30 C39 1.766(6) . ?
S27 C35 1.730(7) . ?
S27 C36 1.738(7) . ?
S3 C3 1.748(7) . ?
S3 C5 1.763(6) . ?
S24 C26 1.741(8) . ?
S24 C30 1.755(6) . ?
S28 C36 1.758(7) . ?
S28 C37 1.789(6) . ?
S14 C17 1.751(7) . ?
S14 C18 1.803(7) . ?
S31 C34 1.734(7) . ?
S31 C40 1.751(7) . ?
S26 C33 1.739(7) . ?
S26 C34 1.750(7) . ?
S9 C11 1.734(7) . ?
S9 C12 1.751(6) . ?
S18 C23 1.744(8) . ?
S18 C22 1.757(6) . ?
S21 C26 1.746(7) . ?
S21 C27 1.759(7) . ?
S2 C4 1.743(7) . ?
S2 C2 1.751(6) . ?
S16 C16 1.747(7) . ?
S16 C20 1.759(6) . ?
S6 C3 1.745(7) . ?
S6 C8 1.758(6) . ?
S23 C30 1.741(7) . ?
S23 C29 1.796(6) . ?
S7 C4 1.748(6) . ?
S7 C9 1.750(6) . ?
S12 C11 1.736(7) . ?
S12 C15 1.757(6) . ?
S10 C12 1.762(7) . ?
S10 C14 1.789(7) . ?
S15 C20 1.744(7) . ?
S15 C19 1.805(7) . ?
S4 C5 1.755(6) . ?
S4 C6 1.795(6) . ?
S20 C24 1.749(6) . ?
S20 C25 1.804(7) . ?
S22 C27 1.756(6) . ?
S22 C28 1.791(7) . ?
S19 C23 1.740(7) . ?
S19 C24 1.753(7) . ?
S8 C9 1.738(6) . ?
S8 C10 1.799(7) . ?
S32 C40 1.746(7) . ?
S32 C31 1.810(7) . ?
S11 C15 1.745(7) . ?
S11 C13 1.800(6) . ?
S13 C16 1.742(7) . ?
S13 C17 1.750(6) . ?
S25 C33 1.744(7) . ?
S25 C32 1.795(7) . ?
S29 C39 1.766(7) . ?
S29 C38 1.797(7) . ?
S5 C8 1.747(7) . ?
S5 C7 1.810(6) . ?
S1 C2 1.744(7) . ?
S1 C1 1.809(6) . ?
S17 C22 1.754(7) . ?
S17 C21 1.805(6) . ?
C9 C2 1.347(9) . ?
C39 C36 1.327(10) . ?
C35 C34 1.367(8) . ?
C13 C14 1.498(10) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C20 C17 1.337(9) . ?
C27 C30 1.342(9) . ?
C32 C31 1.499(10) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C21 C25 1.490(10) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C24 1.331(9) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C26 1.369(12) 4_455 ?
C4 C3 1.349(8) . ?
C5 C8 1.340(9) . ?
C40 C33 1.340(10) . ?
C28 C29 1.478(9) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C12 C15 1.328(9) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C6 C7 1.490(10) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C18 C19 1.482(10) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C38 C37 1.532(10) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C11 C11 1.382(11) 3_465 ?
C16 C16 1.351(11) 3_455 ?
C23 C23 1.349(12) 4 ?
C10 C1 1.512(9) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
Cl2 C46 1.726(7) . ?
Cl1 C41 1.724(8) . ?
C41 C42 1.388(9) . ?
C41 C46 1.397(9) . ?
C42 C43 1.374(11) . ?
C42 H42A 0.9300 . ?
C43 C44 1.389(11) . ?
C43 H43A 0.9300 . ?
C44 C45 1.378(10) . ?
C44 H44A 0.9300 . ?
C45 C46 1.388(10) . ?
C45 H45A 0.9300 . ?

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
Br2 Zn5 Br3 111.02(4) . . ?
Br2 Zn5 Br1 107.32(4) . . ?
Br3 Zn5 Br1 109.67(4) . . ?
Br2 Zn5 Br4 109.33(4) . . ?
Br3 Zn5 Br4 108.80(4) . . ?
Br1 Zn5 Br4 110.71(4) . . ?
C35 S30 C39 94.3(3) . . ?
C35 S27 C36 95.3(3) . . ?
C3 S3 C5 95.4(3) . . ?
C26 S24 C30 95.4(3) . . ?
C36 S28 C37 99.8(3) . . ?
C17 S14 C18 101.0(3) . . ?
C34 S31 C40 95.3(3) . . ?
C33 S26 C34 95.3(3) . . ?
C11 S9 C12 94.5(3) . . ?
C23 S18 C22 95.2(3) . . ?
C26 S21 C27 94.5(3) . . ?
C4 S2 C2 95.3(3) . . ?
C16 S16 C20 95.2(3) . . ?
C3 S6 C8 95.6(3) . . ?
C30 S23 C29 101.7(3) . . ?
C4 S7 C9 95.4(3) . . ?
C11 S12 C15 94.8(3) . . ?
C12 S10 C14 100.6(3) . . ?
C20 S15 C19 100.7(3) . . ?
C5 S4 C6 99.5(3) . . ?
C24 S20 C25 100.5(3) . . ?
C27 S22 C28 100.6(3) . . ?
C23 S19 C24 95.4(3) . . ?
C9 S8 C10 101.9(3) . . ?
C40 S32 C31 102.5(4) . . ?
C15 S11 C13 100.9(3) . . ?
C16 S13 C17 95.3(3) . . ?
C33 S25 C32 100.8(4) . . ?
C39 S29 C38 100.0(3) . . ?
C8 S5 C7 100.3(3) . . ?
C2 S1 C1 101.7(3) . . ?
C22 S17 C21 101.0(3) . . ?
C2 C9 S8 128.7(5) . . ?
C2 C9 S7 116.9(5) . . ?
S8 C9 S7 114.5(4) . . ?
C36 C39 S30 117.3(5) . . ?
C36 C39 S29 129.2(5) . . ?
S30 C39 S29 113.5(4) . . ?
C34 C35 S27 122.0(6) . . ?
C34 C35 S30 122.3(6) . . ?
S27 C35 S30 115.7(4) . . ?
C14 C13 S11 114.6(5) . . ?
C14 C13 H13A 108.6 . . ?
S11 C13 H13A 108.6 . . ?
C14 C13 H13B 108.6 . . ?
S11 C13 H13B 108.6 . . ?
H13A C13 H13B 107.6 . . ?
C17 C20 S15 129.4(5) . . ?
C17 C20 S16 116.9(5) . . ?
S15 C20 S16 113.7(4) . . ?
C20 C17 S14 128.0(5) . . ?
C20 C17 S13 117.6(5) . . ?
S14 C17 S13 114.4(4) . . ?
C30 C27 S22 128.3(5) . . ?
C30 C27 S21 117.9(5) . . ?
S22 C27 S21 113.8(4) . . ?
C31 C32 S25 115.7(5) . . ?
C31 C32 H32A 108.3 . . ?
S25 C32 H32A 108.3 . . ?
C31 C32 H32B 108.3 . . ?
S25 C32 H32B 108.3 . . ?
H32A C32 H32B 107.4 . . ?
C25 C21 S17 113.5(5) . . ?
C25 C21 H21A 108.9 . . ?
S17 C21 H21A 108.9 . . ?
C25 C21 H21B 108.9 . . ?
S17 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
C24 C22 S17 129.0(5) . . ?
C24 C22 S18 117.2(5) . . ?
S17 C22 S18 113.8(4) . . ?
C21 C25 S20 115.2(5) . . ?
C21 C25 H25A 108.5 . . ?
S20 C25 H25A 108.5 . . ?
C21 C25 H25B 108.5 . . ?
S20 C25 H25B 108.5 . . ?
H25A C25 H25B 107.5 . . ?
C26 C26 S24 122.7(8) 4_455 . ?
C26 C26 S21 121.7(8) 4_455 . ?
S24 C26 S21 115.6(3) . . ?
C3 C4 S2 122.4(5) . . ?
C3 C4 S7 122.6(6) . . ?
S2 C4 S7 115.0(4) . . ?
C8 C5 S4 129.1(5) . . ?
C8 C5 S3 117.1(5) . . ?
S4 C5 S3 113.8(4) . . ?
C33 C40 S32 128.8(5) . . ?
C33 C40 S31 117.2(5) . . ?
S32 C40 S31 114.0(4) . . ?
C29 C28 S22 116.1(5) . . ?
C29 C28 H28A 108.3 . . ?
S22 C28 H28A 108.3 . . ?
C29 C28 H28B 108.3 . . ?
S22 C28 H28B 108.3 . . ?
H28A C28 H28B 107.4 . . ?
C15 C12 S9 118.0(5) . . ?
C15 C12 S10 128.4(5) . . ?
S9 C12 S10 113.6(4) . . ?
C40 C33 S26 117.2(5) . . ?
C40 C33 S25 128.5(5) . . ?
S26 C33 S25 114.3(4) . . ?
C13 C14 S10 114.7(5) . . ?
C13 C14 H14A 108.6 . . ?
S10 C14 H14A 108.6 . . ?
C13 C14 H14B 108.6 . . ?
S10 C14 H14B 108.6 . . ?
H14A C14 H14B 107.6 . . ?
C9 C2 S1 128.6(5) . . ?
C9 C2 S2 117.4(5) . . ?
S1 C2 S2 114.0(4) . . ?
C4 C3 S6 122.7(5) . . ?
C4 C3 S3 122.5(6) . . ?
S6 C3 S3 114.8(3) . . ?
C7 C6 S4 112.5(5) . . ?
C7 C6 H6A 109.1 . . ?
S4 C6 H6A 109.1 . . ?
C7 C6 H6B 109.1 . . ?
S4 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
C35 C34 S31 124.5(6) . . ?
C35 C34 S26 120.5(6) . . ?
S31 C34 S26 114.9(4) . . ?
C12 C15 S11 129.3(5) . . ?
C12 C15 S12 116.8(5) . . ?
S11 C15 S12 114.0(4) . . ?
C19 C18 S14 115.2(5) . . ?
C19 C18 H18A 108.5 . . ?
S14 C18 H18A 108.5 . . ?
C19 C18 H18B 108.5 . . ?
S14 C18 H18B 108.5 . . ?
H18A C18 H18B 107.5 . . ?
C27 C30 S23 128.8(5) . . ?
C27 C30 S24 116.6(5) . . ?
S23 C30 S24 114.6(4) . . ?
C37 C38 S29 112.2(5) . . ?
C37 C38 H38A 109.2 . . ?
S29 C38 H38A 109.2 . . ?
C37 C38 H38B 109.2 . . ?
S29 C38 H38B 109.2 . . ?
H38A C38 H38B 107.9 . . ?
C5 C8 S5 128.2(5) . . ?
C5 C8 S6 117.0(5) . . ?
S5 C8 S6 114.7(4) . . ?
C32 C31 S32 114.6(5) . . ?
C32 C31 H31A 108.6 . . ?
S32 C31 H31A 108.6 . . ?
C32 C31 H31B 108.6 . . ?
S32 C31 H31B 108.6 . . ?
H31A C31 H31B 107.6 . . ?
C38 C37 S28 111.2(4) . . ?
C38 C37 H37A 109.4 . . ?
S28 C37 H37A 109.4 . . ?
C38 C37 H37B 109.4 . . ?
S28 C37 H37B 109.4 . . ?
H37A C37 H37B 108.0 . . ?
C11 C11 S9 122.1(7) 3_465 . ?
C11 C11 S12 122.0(7) 3_465 . ?
S9 C11 S12 115.9(3) . . ?
C22 C24 S20 128.6(5) . . ?
C22 C24 S19 117.3(5) . . ?
S20 C24 S19 114.1(4) . . ?
C16 C16 S13 122.9(8) 3_455 . ?
C16 C16 S16 122.1(8) 3_455 . ?
S13 C16 S16 115.0(3) . . ?
C23 C23 S19 122.8(8) 4 . ?
C23 C23 S18 122.2(7) 4 . ?
S19 C23 S18 114.9(3) . . ?
C1 C10 S8 115.0(5) . . ?
C1 C10 H10A 108.5 . . ?
S8 C10 H10A 108.5 . . ?
C1 C10 H10B 108.5 . . ?
S8 C10 H10B 108.5 . . ?
H10A C10 H10B 107.5 . . ?
C6 C7 S5 113.2(5) . . ?
C6 C7 H7A 108.9 . . ?
S5 C7 H7A 108.9 . . ?
C6 C7 H7B 108.9 . . ?
S5 C7 H7B 108.9 . . ?
H7A C7 H7B 107.8 . . ?
C39 C36 S27 117.3(5) . . ?
C39 C36 S28 128.0(5) . . ?
S27 C36 S28 114.6(4) . . ?
C28 C29 S23 115.3(5) . . ?
C28 C29 H29A 108.5 . . ?
S23 C29 H29A 108.5 . . ?
C28 C29 H29B 108.5 . . ?
S23 C29 H29B 108.5 . . ?
H29A C29 H29B 107.5 . . ?
C10 C1 S1 113.9(5) . . ?
C10 C1 H1A 108.8 . . ?
S1 C1 H1A 108.8 . . ?
C10 C1 H1B 108.8 . . ?
S1 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
C18 C19 S15 113.9(5) . . ?
C18 C19 H19A 108.8 . . ?
S15 C19 H19A 108.8 . . ?
C18 C19 H19B 108.8 . . ?
S15 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
C42 C41 C46 119.7(7) . . ?
C42 C41 Cl1 119.0(6) . . ?
C46 C41 Cl1 121.3(5) . . ?
C43 C42 C41 119.5(7) . . ?
C43 C42 H42A 120.3 . . ?
C41 C42 H42A 120.3 . . ?
C42 C43 C44 121.3(7) . . ?
C42 C43 H43A 119.3 . . ?
C44 C43 H43A 119.3 . . ?
C45 C44 C43 119.3(8) . . ?
C45 C44 H44A 120.3 . . ?
C43 C44 H44A 120.3 . . ?
C44 C45 C46 120.2(7) . . ?
C44 C45 H45A 119.9 . . ?
C46 C45 H45A 119.9 . . ?
C45 C46 C41 120.0(7) . . ?
C45 C46 Cl2 119.4(6) . . ?
C41 C46 Cl2 120.6(6) . . ?

_refine_diff_density_max         0.994
_refine_diff_density_min         -0.870
_refine_diff_density_rms         0.155

