# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2019

####################################################################### 
# 
# 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 1905866'
loop_
_audit_author_name
_audit_author_address
'Claudia Cristina Gatto'
;University of Brasilia
Brazil
;
_audit_update_record             
;
2019-03-26 deposited with the CCDC.	2019-06-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_chemical_name_systematic        'C13 H15 N3 O2 S2 Zn'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C13 H15 N3 O2 S2 Zn'
_chemical_formula_sum            'C13 H15 N3 O2 S2 Zn'
_chemical_formula_weight         374.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.3206(3)
_cell_length_b                   10.2200(3)
_cell_length_c                   15.6269(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.774(2)
_cell_angle_gamma                90
_cell_volume                     1578.14(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2865
_cell_measurement_theta_min      2.7227
_cell_measurement_theta_max      23.0736

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_F_000             768
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.283
_exptl_crystal_size_mid          0.283
_exptl_crystal_size_min          0.125
_exptl_absorpt_coefficient_mu    1.827
_shelx_estimated_absorpt_T_min   0.626
_shelx_estimated_absorpt_T_max   0.804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_T_max  0.80
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14079
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.061
_diffrn_reflns_theta_max         26.364
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3224
_reflns_number_gt                2372
_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       'Bruker Instrument Service v2011.2.0.0'
_computing_cell_refinement       'Bruker SAINT V8.18C (Bruker AXS Inc.)'
_computing_data_reduction        'Bruker SAINT V8.18C (Bruker AXS Inc.)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0273P)²+0.4823P] 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         3224
_refine_ls_number_parameters     195
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0335
_refine_ls_wR_factor_ref         0.0755
_refine_ls_wR_factor_gt          0.0676
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.32265(3) 0.44253(3) 0.97806(2) 0.03835(12) Uani 1 1 d . . . . .
S2 S -0.00424(8) 0.67061(8) 0.74703(5) 0.0546(2) Uani 1 1 d . . . . .
S1 S 0.26219(8) 0.60439(8) 0.86226(5) 0.0507(2) Uani 1 1 d . . . . .
N3 N 0.0259(2) 0.4874(2) 0.86827(15) 0.0415(6) Uani 1 1 d . . . . .
O1 O 0.3980(2) 0.54836(18) 1.08866(12) 0.0490(5) Uani 1 1 d . . . . .
O2 O 0.4449(2) 0.32255(18) 0.93816(14) 0.0564(6) Uani 1 1 d . . . . .
N0AA N 0.2863(2) 0.2798(2) 1.05763(14) 0.0423(6) Uani 1 1 d . . . . .
N2 N 0.1121(2) 0.4125(2) 0.93544(14) 0.0379(5) Uani 1 1 d . . . . .
C7 C -0.0884(3) 0.2941(3) 0.9479(2) 0.0526(8) Uani 1 1 d . . . . .
H7A H -0.137604 0.361651 0.909272 0.079 Uiso 1 1 calc R U . . .
H7B H -0.117007 0.290359 1.001063 0.079 Uiso 1 1 calc R U . . .
H7C H -0.105657 0.211437 0.917505 0.079 Uiso 1 1 calc R U . . .
C1 C 0.3802(4) 0.2120(3) 1.1174(2) 0.0550(8) Uani 1 1 d . . . . .
H0AA H 0.466(3) 0.235(3) 1.125(2) 0.066 Uiso 1 1 d . U . . .
C2 C 0.3496(4) 0.1082(3) 1.1642(2) 0.0620(9) Uani 1 1 d . . . . .
H2 H 0.417490 0.063024 1.205889 0.074 Uiso 1 1 calc R U . . .
C3 C 0.2173(4) 0.0732(3) 1.1477(2) 0.0645(10) Uani 1 1 d . . . . .
H3 H 0.193935 0.003129 1.178295 0.077 Uiso 1 1 calc R U . . .
C4 C 0.1185(3) 0.1411(3) 1.0862(2) 0.0535(8) Uani 1 1 d . . . . .
H4 H 0.028013 0.117719 1.074698 0.064 Uiso 1 1 calc R U . . .
C5 C 0.1554(3) 0.2453(3) 1.04118(18) 0.0414(7) Uani 1 1 d . . . . .
C6 C 0.0580(3) 0.3231(3) 0.97210(18) 0.0393(7) Uani 1 1 d . . . . .
C8 C 0.0911(3) 0.5717(2) 0.83428(17) 0.0391(6) Uani 1 1 d . . . . .
C9 C -0.1777(3) 0.6152(3) 0.7282(2) 0.0577(8) Uani 1 1 d . . . . .
H9A H -0.193438 0.599857 0.785687 0.069 Uiso 1 1 calc R U . . .
H9B H -0.238490 0.684388 0.698554 0.069 Uiso 1 1 calc R U . . .
C10 C -0.2116(3) 0.4951(3) 0.6743(2) 0.0618(9) Uani 1 1 d . . . . .
H10 H -0.167927 0.418316 0.698706 0.074 Uiso 1 1 calc R U . . .
C11 C -0.2974(4) 0.4881(4) 0.5954(3) 0.0809(12) Uani 1 1 d . . . . .
H11A H -0.343035 0.562783 0.568695 0.097 Uiso 1 1 calc R U . . .
H11B H -0.313330 0.408411 0.565428 0.097 Uiso 1 1 calc R U . . .
C12 C 0.4631(3) 0.6530(3) 1.09678(17) 0.0397(7) Uani 1 1 d . . . . .
C13 C 0.4276(3) 0.7616(3) 1.1511(2) 0.0584(9) Uani 1 1 d . . . . .
H13A H 0.371982 0.824861 1.111774 0.088 Uiso 1 1 calc R U . . .
H13B H 0.509055 0.803001 1.186344 0.088 Uiso 1 1 calc R U . . .
H13C H 0.379176 0.726233 1.189843 0.088 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O2 1.9846(19) . ?
Zn1 O1 1.9965(19) . ?
Zn1 N2 2.103(2) . ?
Zn1 N0AA 2.173(2) . ?
Zn1 S1 2.3976(8) . ?
S2 C8 1.754(3) . ?
S2 C9 1.819(3) . ?
S1 C8 1.725(3) . ?
N3 C8 1.298(3) . ?
N3 N2 1.393(3) . ?
O1 C12 1.250(3) . ?
O2 C12 1.250(3) 3_667 ?
N0AA C1 1.330(4) . ?
N0AA C5 1.347(3) . ?
N2 C6 1.289(3) . ?
C7 C6 1.478(4) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C1 C2 1.375(4) . ?
C1 H0AA 0.89(3) . ?
C2 C3 1.363(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.372(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.388(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.477(4) . ?
C9 C10 1.473(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.296(4) . ?
C10 H10 0.9300 . ?
C11 H11A 0.9300 . ?
C11 H11B 0.9300 . ?
C12 C13 1.506(4) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Zn1 O1 118.86(8) . . ?
O2 Zn1 N2 120.19(8) . . ?
O1 Zn1 N2 117.49(8) . . ?
O2 Zn1 N0AA 86.39(8) . . ?
O1 Zn1 N0AA 90.44(8) . . ?
N2 Zn1 N0AA 74.73(9) . . ?
O2 Zn1 S1 103.87(6) . . ?
O1 Zn1 S1 103.36(6) . . ?
N2 Zn1 S1 80.88(6) . . ?
N0AA Zn1 S1 155.46(7) . . ?
C8 S2 C9 104.56(14) . . ?
C8 S1 Zn1 94.70(9) . . ?
C8 N3 N2 112.2(2) . . ?
C12 O1 Zn1 127.95(18) . . ?
C12 O2 Zn1 130.22(18) 3_667 . ?
C1 N0AA C5 119.0(3) . . ?
C1 N0AA Zn1 126.1(2) . . ?
C5 N0AA Zn1 114.83(18) . . ?
C6 N2 N3 117.4(2) . . ?
C6 N2 Zn1 120.23(19) . . ?
N3 N2 Zn1 122.40(16) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N0AA C1 C2 122.9(3) . . ?
N0AA C1 H0AA 117(2) . . ?
C2 C1 H0AA 120(2) . . ?
C3 C2 C1 118.3(3) . . ?
C3 C2 H2 120.9 . . ?
C1 C2 H2 120.9 . . ?
C2 C3 C4 120.1(3) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C5 119.1(3) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
N0AA C5 C4 120.7(3) . . ?
N0AA C5 C6 115.6(2) . . ?
C4 C5 C6 123.7(3) . . ?
N2 C6 C5 114.5(2) . . ?
N2 C6 C7 124.8(3) . . ?
C5 C6 C7 120.6(2) . . ?
N3 C8 S1 129.7(2) . . ?
N3 C8 S2 117.4(2) . . ?
S1 C8 S2 112.90(15) . . ?
C10 C9 S2 114.3(2) . . ?
C10 C9 H9A 108.7 . . ?
S2 C9 H9A 108.7 . . ?
C10 C9 H9B 108.7 . . ?
S2 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
C11 C10 C9 125.1(3) . . ?
C11 C10 H10 117.5 . . ?
C9 C10 H10 117.5 . . ?
C10 C11 H11A 120.0 . . ?
C10 C11 H11B 120.0 . . ?
H11A C11 H11B 120.0 . . ?
O1 C12 O2 125.5(3) . 3_667 ?
O1 C12 C13 118.5(3) . . ?
O2 C12 C13 116.0(3) 3_667 . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 N3 N2 C6 -178.1(2) . . . . ?
C8 N3 N2 Zn1 2.5(3) . . . . ?
C5 N0AA C1 C2 -0.5(4) . . . . ?
Zn1 N0AA C1 C2 -178.7(2) . . . . ?
N0AA C1 C2 C3 0.4(5) . . . . ?
C1 C2 C3 C4 -0.2(5) . . . . ?
C2 C3 C4 C5 0.1(5) . . . . ?
C1 N0AA C5 C4 0.3(4) . . . . ?
Zn1 N0AA C5 C4 178.71(19) . . . . ?
C1 N0AA C5 C6 -178.4(2) . . . . ?
Zn1 N0AA C5 C6 0.0(3) . . . . ?
C3 C4 C5 N0AA -0.1(4) . . . . ?
C3 C4 C5 C6 178.5(3) . . . . ?
N3 N2 C6 C5 178.6(2) . . . . ?
Zn1 N2 C6 C5 -2.0(3) . . . . ?
N3 N2 C6 C7 0.2(4) . . . . ?
Zn1 N2 C6 C7 179.6(2) . . . . ?
N0AA C5 C6 N2 1.2(3) . . . . ?
C4 C5 C6 N2 -177.4(2) . . . . ?
N0AA C5 C6 C7 179.7(2) . . . . ?
C4 C5 C6 C7 1.0(4) . . . . ?
N2 N3 C8 S1 -1.9(3) . . . . ?
N2 N3 C8 S2 178.64(16) . . . . ?
Zn1 S1 C8 N3 0.5(3) . . . . ?
Zn1 S1 C8 S2 -179.97(12) . . . . ?
C9 S2 C8 N3 -1.9(2) . . . . ?
C9 S2 C8 S1 178.51(15) . . . . ?
C8 S2 C9 C10 -80.1(3) . . . . ?
S2 C9 C10 C11 -114.1(4) . . . . ?
Zn1 O1 C12 O2 -42.6(4) . . . 3_667 ?
Zn1 O1 C12 C13 135.8(2) . . . . ?

_refine_diff_density_max         0.330
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.062

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

data_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1905868'
loop_
_audit_author_name
_audit_author_address
'Claudia Cristina Gatto'
;University of Brasilia
Brazil
;
_audit_update_record             
;
2019-03-26 deposited with the CCDC.	2019-06-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_chemical_name_systematic        'C30 H26 N8 O4 S4 Zn'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H26 N8 O4 S4 Zn'
_chemical_formula_sum            'C30 H26 N8 O4 S4 Zn'
_chemical_formula_weight         756.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   8.0988(3)
_cell_length_b                   13.9935(5)
_cell_length_c                   15.0098(6)
_cell_angle_alpha                97.760(3)
_cell_angle_beta                 95.587(2)
_cell_angle_gamma                102.765(2)
_cell_volume                     1629.53(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5585
_cell_measurement_theta_min      2.6013
_cell_measurement_theta_max      23.0270

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_F_000             776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.465
_exptl_crystal_size_mid          0.228
_exptl_crystal_size_min          0.078
_exptl_absorpt_coefficient_mu    1.060
_shelx_estimated_absorpt_T_min   0.638
_shelx_estimated_absorpt_T_max   0.922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_T_max  0.92
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29782
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.381
_diffrn_reflns_theta_max         27.593
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7474
_reflns_number_gt                4966
_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       'Bruker Instrument Service v2011.2.0.0'
_computing_cell_refinement       'SAINT V8.18C (Bruker AXS Inc.)'
_computing_data_reduction        'SAINT V8.18C (Bruker AXS Inc.)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0396P)²+0.4166P] 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         7474
_refine_ls_number_parameters     426
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0418
_refine_ls_wR_factor_ref         0.1022
_refine_ls_wR_factor_gt          0.0871
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_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
N6 N 0.4805(3) 0.64239(14) 0.55717(14) 0.0355(5) Uani 1 1 d . . . . .
Zn1 Zn 0.68926(4) 0.76370(2) 0.61354(2) 0.03775(11) Uani 1 1 d . . . . .
S1 S 0.95997(9) 0.73473(5) 0.67985(6) 0.0499(2) Uani 1 1 d . . . . .
S3 S 0.73937(10) 0.74310(5) 0.45438(5) 0.0501(2) Uani 1 1 d . . . . .
S2 S 1.24339(9) 0.88057(5) 0.78927(5) 0.0489(2) Uani 1 1 d . . . . .
S4 S 0.52620(10) 0.61326(6) 0.30033(5) 0.0524(2) Uani 1 1 d . . . . .
O4 O -0.3275(4) 0.6047(3) 0.0705(3) 0.1332(15) Uani 1 1 d . . . . .
C26 C 0.1029(4) 0.5106(2) 0.15331(19) 0.0487(7) Uani 1 1 d . . . . .
H25 H 0.140801 0.461301 0.118909 0.058 Uiso 1 1 calc R U . . .
C11 C 1.5804(4) 0.9996(2) 0.8980(2) 0.0539(8) Uani 1 1 d . . . . .
H10 H 1.541646 0.930918 0.889416 0.065 Uiso 1 1 calc R U . . .
O3 O -0.2215(4) 0.7439(3) 0.1590(3) 0.1329(14) Uani 1 1 d . . . . .
N1 N 0.4962(3) 0.86182(14) 0.59015(14) 0.0355(5) Uani 1 1 d . . . . .
C21 C 0.3669(3) 0.60957(17) 0.60753(17) 0.0335(6) Uani 1 1 d . . . . .
C22 C 0.1996(3) 0.5392(2) 0.5728(2) 0.0509(8) Uani 1 1 d . . . . .
H21A H 0.185880 0.527067 0.507679 0.076 Uiso 1 1 calc R U . . .
H21B H 0.109178 0.567295 0.593000 0.076 Uiso 1 1 calc R U . . .
H21C H 0.195766 0.477761 0.595216 0.076 Uiso 1 1 calc R U . . .
N5 N 0.5628(3) 0.71775(14) 0.72767(14) 0.0354(5) Uani 1 1 d . . . . .
C23 C 0.5558(3) 0.65250(18) 0.41827(18) 0.0376(6) Uani 1 1 d . . . . .
C25 C 0.1819(3) 0.54916(18) 0.24047(18) 0.0400(6) Uani 1 1 d . . . . .
C10 C 1.4730(3) 1.0565(2) 0.86858(18) 0.0425(7) Uani 1 1 d . . . . .
C20 C 0.4150(3) 0.64810(17) 0.70521(17) 0.0344(6) Uani 1 1 d . . . . .
C6 C 0.7408(3) 0.98365(18) 0.66856(17) 0.0354(6) Uani 1 1 d . . . . .
N4 N 1.9707(3) 1.1908(2) 1.00132(17) 0.0560(7) Uani 1 1 d . . . . .
C5 C 0.5614(3) 0.95847(18) 0.62348(17) 0.0346(6) Uani 1 1 d . . . . .
C1 C 0.3342(3) 0.8355(2) 0.55169(18) 0.0426(7) Uani 1 1 d . . . . .
H1 H 0.287945 0.768828 0.528391 0.051 Uiso 1 1 calc R U . . .
N8 N -0.2234(5) 0.6572(3) 0.1289(3) 0.0938(13) Uani 1 1 d . . . . .
C3 C 0.2995(4) 0.9986(2) 0.5767(2) 0.0508(8) Uani 1 1 d . . . . .
H3 H 0.233788 1.044865 0.571622 0.061 Uiso 1 1 calc R U . . .
C27 C -0.0318(4) 0.5447(3) 0.1169(2) 0.0602(9) Uani 1 1 d . . . . .
H26 H -0.086203 0.518762 0.058460 0.072 Uiso 1 1 calc R U . . .
C13 C 1.7984(3) 1.1443(2) 0.95365(18) 0.0431(7) Uani 1 1 d . . . . .
C7 C 0.8312(4) 1.08908(19) 0.7040(2) 0.0535(8) Uani 1 1 d . . . . .
H7A H 0.952208 1.094627 0.712761 0.080 Uiso 1 1 calc R U . . .
H7B H 0.794441 1.109808 0.760882 0.080 Uiso 1 1 calc R U . . .
H7C H 0.805206 1.130578 0.661302 0.080 Uiso 1 1 calc R U . . .
C18 C 0.3848(4) 0.6486(2) 0.8610(2) 0.0620(9) Uani 1 1 d . . . . .
H17 H 0.323482 0.625891 0.906340 0.074 Uiso 1 1 calc R U . . .
C12 C 1.7440(4) 1.0432(2) 0.9399(2) 0.0548(8) Uani 1 1 d . . . . .
H11 H 1.816140 1.004374 0.958532 0.066 Uiso 1 1 calc R U . . .
C2 C 0.2307(4) 0.9009(2) 0.5442(2) 0.0488(7) Uani 1 1 d . . . . .
H2 H 0.117427 0.878824 0.517881 0.059 Uiso 1 1 calc R U . . .
C29 C -0.0117(4) 0.6557(2) 0.2563(3) 0.0602(9) Uani 1 1 d . . . . .
H28 H -0.051365 0.704131 0.290922 0.072 Uiso 1 1 calc R U . . .
C28 C -0.0836(4) 0.6185(2) 0.1697(3) 0.0575(9) Uani 1 1 d . . . . .
C15 C 1.5360(4) 1.1584(2) 0.8805(2) 0.0582(9) Uani 1 1 d . . . . .
H14 H 1.467143 1.197599 0.858942 0.070 Uiso 1 1 calc R U . . .
C17 C 0.5383(4) 0.7166(2) 0.8835(2) 0.0540(8) Uani 1 1 d . . . . .
H16 H 0.584110 0.739646 0.943877 0.065 Uiso 1 1 calc R U . . .
C9 C 1.2909(3) 1.0143(2) 0.8259(2) 0.0496(7) Uani 1 1 d . . . . .
H8A H 1.268600 1.046202 0.774043 0.059 Uiso 1 1 calc R U . . .
H8B H 1.215258 1.029170 0.869370 0.059 Uiso 1 1 calc R U . . .
C14 C 1.6979(4) 1.2029(2) 0.9236(2) 0.0572(8) Uani 1 1 d . . . . .
H13 H 1.738084 1.271560 0.932072 0.069 Uiso 1 1 calc R U . . .
C4 C 0.4663(4) 1.0290(2) 0.61689(19) 0.0453(7) Uani 1 1 d . . . . .
H4 H 0.514601 1.095689 0.639309 0.054 Uiso 1 1 calc R U . . .
C19 C 0.3215(4) 0.6140(2) 0.77127(19) 0.0485(7) Uani 1 1 d . . . . .
H18 H 0.216840 0.568264 0.755383 0.058 Uiso 1 1 calc R U . . .
C24 C 0.3325(4) 0.5148(2) 0.2787(2) 0.0497(7) Uani 1 1 d . . . . .
H23A H 0.349470 0.460075 0.236320 0.060 Uiso 1 1 calc R U . . .
H23B H 0.309190 0.490612 0.334827 0.060 Uiso 1 1 calc R U . . .
C30 C 0.1205(4) 0.6204(2) 0.2915(2) 0.0517(8) Uani 1 1 d . . . . .
H29 H 0.170303 0.644768 0.351054 0.062 Uiso 1 1 calc R U . . .
N3 N 0.9734(3) 0.93338(15) 0.72330(14) 0.0382(5) Uani 1 1 d . . . . .
C8 C 1.0389(3) 0.85672(19) 0.72729(17) 0.0374(6) Uani 1 1 d . . . . .
N2 N 0.8099(3) 0.91029(15) 0.67567(14) 0.0345(5) Uani 1 1 d . . . . .
N7 N 0.4413(3) 0.60926(15) 0.46454(14) 0.0380(5) Uani 1 1 d . . . . .
O1 O 2.0097(3) 1.28065(17) 1.02182(16) 0.0752(7) Uani 1 1 d . . . . .
C16 C 0.6229(4) 0.74976(19) 0.81430(18) 0.0430(7) Uani 1 1 d . . . . .
H15 H 0.726517 0.796611 0.828987 0.052 Uiso 1 1 calc R U . . .
O2 O 2.0665(3) 1.13774(19) 1.01734(19) 0.0886(9) 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
N6 C21 1.293(3) . ?
N6 N7 1.387(3) . ?
N6 Zn1 2.126(2) . ?
Zn1 N2 2.110(2) . ?
Zn1 N5 2.179(2) . ?
Zn1 N1 2.329(2) . ?
Zn1 S3 2.4513(8) . ?
Zn1 S1 2.4574(8) . ?
S1 C8 1.712(3) . ?
S3 C23 1.714(3) . ?
S2 C8 1.759(3) . ?
S2 C9 1.821(3) . ?
S4 C23 1.758(3) . ?
S4 C24 1.814(3) . ?
O4 N8 1.196(5) . ?
C26 C27 1.379(4) . ?
C26 C25 1.380(4) . ?
C26 H25 0.9300 . ?
C11 C12 1.378(4) . ?
C11 C10 1.382(4) . ?
C11 H10 0.9300 . ?
O3 N8 1.233(5) . ?
N1 C1 1.331(3) . ?
N1 C5 1.345(3) . ?
C21 C20 1.475(3) . ?
C21 C22 1.488(3) . ?
C22 H21A 0.9600 . ?
C22 H21B 0.9600 . ?
C22 H21C 0.9600 . ?
N5 C16 1.323(3) . ?
N5 C20 1.346(3) . ?
C23 N7 1.304(3) . ?
C25 C30 1.384(4) . ?
C25 C24 1.498(4) . ?
C10 C15 1.385(4) . ?
C10 C9 1.504(4) . ?
C20 C19 1.378(4) . ?
C6 N2 1.285(3) . ?
C6 C5 1.487(4) . ?
C6 C7 1.494(3) . ?
N4 O1 1.215(3) . ?
N4 O2 1.216(3) . ?
N4 C13 1.470(3) . ?
C5 C4 1.388(4) . ?
C1 C2 1.378(4) . ?
C1 H1 0.9300 . ?
N8 C28 1.475(4) . ?
C3 C2 1.360(4) . ?
C3 C4 1.374(4) . ?
C3 H3 0.9300 . ?
C27 C28 1.380(5) . ?
C27 H26 0.9300 . ?
C13 C12 1.365(4) . ?
C13 C14 1.365(4) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C18 C17 1.368(4) . ?
C18 C19 1.376(4) . ?
C18 H17 0.9300 . ?
C12 H11 0.9300 . ?
C2 H2 0.9300 . ?
C29 C28 1.355(5) . ?
C29 C30 1.365(4) . ?
C29 H28 0.9300 . ?
C15 C14 1.375(4) . ?
C15 H14 0.9300 . ?
C17 C16 1.376(4) . ?
C17 H16 0.9300 . ?
C9 H8A 0.9700 . ?
C9 H8B 0.9700 . ?
C14 H13 0.9300 . ?
C4 H4 0.9300 . ?
C19 H18 0.9300 . ?
C24 H23A 0.9700 . ?
C24 H23B 0.9700 . ?
C30 H29 0.9300 . ?
N3 C8 1.303(3) . ?
N3 N2 1.390(3) . ?
C16 H15 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
C21 N6 N7 116.9(2) . . ?
C21 N6 Zn1 119.37(17) . . ?
N7 N6 Zn1 122.43(15) . . ?
N2 Zn1 N6 156.30(8) . . ?
N2 Zn1 N5 97.28(8) . . ?
N6 Zn1 N5 74.13(8) . . ?
N2 Zn1 N1 72.55(8) . . ?
N6 Zn1 N1 85.07(8) . . ?
N5 Zn1 N1 89.06(7) . . ?
N2 Zn1 S3 108.67(6) . . ?
N6 Zn1 S3 79.74(6) . . ?
N5 Zn1 S3 153.45(6) . . ?
N1 Zn1 S3 93.36(6) . . ?
N2 Zn1 S1 80.97(6) . . ?
N6 Zn1 S1 120.64(6) . . ?
N5 Zn1 S1 91.57(6) . . ?
N1 Zn1 S1 153.37(5) . . ?
S3 Zn1 S1 97.79(3) . . ?
C8 S1 Zn1 93.32(9) . . ?
C23 S3 Zn1 94.39(9) . . ?
C8 S2 C9 102.21(13) . . ?
C23 S4 C24 104.79(13) . . ?
C27 C26 C25 120.4(3) . . ?
C27 C26 H25 119.8 . . ?
C25 C26 H25 119.8 . . ?
C12 C11 C10 121.0(3) . . ?
C12 C11 H10 119.5 . . ?
C10 C11 H10 119.5 . . ?
C1 N1 C5 117.3(2) . . ?
C1 N1 Zn1 129.59(17) . . ?
C5 N1 Zn1 113.10(17) . . ?
N6 C21 C20 114.5(2) . . ?
N6 C21 C22 124.5(2) . . ?
C20 C21 C22 121.0(2) . . ?
C21 C22 H21A 109.5 . . ?
C21 C22 H21B 109.5 . . ?
H21A C22 H21B 109.5 . . ?
C21 C22 H21C 109.5 . . ?
H21A C22 H21C 109.5 . . ?
H21B C22 H21C 109.5 . . ?
C16 N5 C20 119.4(2) . . ?
C16 N5 Zn1 125.38(18) . . ?
C20 N5 Zn1 115.15(16) . . ?
N7 C23 S3 130.0(2) . . ?
N7 C23 S4 117.44(19) . . ?
S3 C23 S4 112.50(15) . . ?
C26 C25 C30 118.9(3) . . ?
C26 C25 C24 120.4(2) . . ?
C30 C25 C24 120.7(3) . . ?
C11 C10 C15 118.0(3) . . ?
C11 C10 C9 123.8(3) . . ?
C15 C10 C9 118.1(3) . . ?
N5 C20 C19 120.7(2) . . ?
N5 C20 C21 115.6(2) . . ?
C19 C20 C21 123.6(2) . . ?
N2 C6 C5 116.3(2) . . ?
N2 C6 C7 123.1(2) . . ?
C5 C6 C7 120.6(2) . . ?
O1 N4 O2 123.7(3) . . ?
O1 N4 C13 117.9(3) . . ?
O2 N4 C13 118.4(3) . . ?
N1 C5 C4 122.0(2) . . ?
N1 C5 C6 115.3(2) . . ?
C4 C5 C6 122.7(2) . . ?
N1 C1 C2 124.1(3) . . ?
N1 C1 H1 118.0 . . ?
C2 C1 H1 118.0 . . ?
O4 N8 O3 125.0(4) . . ?
O4 N8 C28 119.4(4) . . ?
O3 N8 C28 115.5(4) . . ?
C2 C3 C4 119.9(3) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C26 C27 C28 118.2(3) . . ?
C26 C27 H26 120.9 . . ?
C28 C27 H26 120.9 . . ?
C12 C13 C14 121.8(3) . . ?
C12 C13 N4 119.0(3) . . ?
C14 C13 N4 119.2(3) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C17 C18 C19 119.9(3) . . ?
C17 C18 H17 120.1 . . ?
C19 C18 H17 120.1 . . ?
C13 C12 C11 119.0(3) . . ?
C13 C12 H11 120.5 . . ?
C11 C12 H11 120.5 . . ?
C3 C2 C1 117.9(3) . . ?
C3 C2 H2 121.0 . . ?
C1 C2 H2 121.0 . . ?
C28 C29 C30 118.3(3) . . ?
C28 C29 H28 120.9 . . ?
C30 C29 H28 120.9 . . ?
C29 C28 C27 122.7(3) . . ?
C29 C28 N8 119.6(4) . . ?
C27 C28 N8 117.8(4) . . ?
C14 C15 C10 121.5(3) . . ?
C14 C15 H14 119.2 . . ?
C10 C15 H14 119.2 . . ?
C18 C17 C16 118.1(3) . . ?
C18 C17 H16 121.0 . . ?
C16 C17 H16 121.0 . . ?
C10 C9 S2 112.7(2) . . ?
C10 C9 H8A 109.1 . . ?
S2 C9 H8A 109.1 . . ?
C10 C9 H8B 109.1 . . ?
S2 C9 H8B 109.1 . . ?
H8A C9 H8B 107.8 . . ?
C13 C14 C15 118.6(3) . . ?
C13 C14 H13 120.7 . . ?
C15 C14 H13 120.7 . . ?
C3 C4 C5 118.8(3) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C18 C19 C20 119.2(3) . . ?
C18 C19 H18 120.4 . . ?
C20 C19 H18 120.4 . . ?
C25 C24 S4 112.06(19) . . ?
C25 C24 H23A 109.2 . . ?
S4 C24 H23A 109.2 . . ?
C25 C24 H23B 109.2 . . ?
S4 C24 H23B 109.2 . . ?
H23A C24 H23B 107.9 . . ?
C29 C30 C25 121.5(3) . . ?
C29 C30 H29 119.3 . . ?
C25 C30 H29 119.3 . . ?
C8 N3 N2 113.8(2) . . ?
N3 C8 S1 130.5(2) . . ?
N3 C8 S2 115.98(19) . . ?
S1 C8 S2 113.48(16) . . ?
C6 N2 N3 116.2(2) . . ?
C6 N2 Zn1 122.41(17) . . ?
N3 N2 Zn1 121.36(15) . . ?
C23 N7 N6 112.8(2) . . ?
N5 C16 C17 122.7(3) . . ?
N5 C16 H15 118.6 . . ?
C17 C16 H15 118.6 . . ?

_refine_diff_density_max         0.338
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.064

####################################################################### 
# 
# 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 1905867'
loop_
_audit_author_name
_audit_author_address
'Claudia Cristina Gatto'
;University of Brasilia
Brazil
;
_audit_update_record             
;
2019-03-26 deposited with the CCDC.	2019-06-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_chemical_name_systematic        'C15 H13 Br N3 Ni0.50 S2'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H13 Br N3 Ni0.50 S2'
_chemical_formula_sum            'C15 H13 Br N3 Ni0.50 S2'
_chemical_formula_weight         408.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/n'
_space_group_name_Hall           '-P 2yac'

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

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

_cell_length_a                   9.3364(5)
_cell_length_b                   14.9577(6)
_cell_length_c                   11.9459(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.079(3)
_cell_angle_gamma                90
_cell_volume                     1667.96(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1256
_cell_measurement_theta_min      2.1821
_cell_measurement_theta_max      19.0731

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_F_000             820
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.274
_exptl_crystal_size_mid          0.185
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    3.259
_shelx_estimated_absorpt_T_min   0.469
_shelx_estimated_absorpt_T_max   0.804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_correction_T_min  0.43
_exptl_absorpt_correction_T_max  0.80
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15137
_diffrn_reflns_av_unetI/netI     0.0766
_diffrn_reflns_av_R_equivalents  0.0855
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.361
_diffrn_reflns_theta_max         26.453
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3443
_reflns_number_gt                1953
_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       'Bruker Instrument Service v2011.2.0.0'
_computing_cell_refinement       'SAINT V8.18C (Bruker AXS Inc.)'
_computing_data_reduction        'SAINT V8.18C (Bruker AXS Inc.)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0479P)²+0.6190P] 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         3443
_refine_ls_number_parameters     196
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1090
_refine_ls_R_factor_gt           0.0500
_refine_ls_wR_factor_ref         0.1312
_refine_ls_wR_factor_gt          0.1042
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_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 0.85436(10) -0.14384(5) 0.61762(6) 0.0958(3) Uani 1 1 d . . . . .
Ni1 Ni 0.250000 0.45212(5) 0.250000 0.0340(2) Uani 1 2 d S T P . .
S2 S 0.53809(16) 0.26262(10) 0.48348(11) 0.0578(4) Uani 1 1 d . . . . .
N1 N 0.1139(4) 0.5554(2) 0.2991(3) 0.0355(9) Uani 1 1 d . . . . .
C13 C 0.7900(7) -0.0390(4) 0.5431(5) 0.0673(17) Uani 1 1 d . . . . .
C14 C 0.8287(8) 0.0426(5) 0.5814(7) 0.101(3) Uani 1 1 d . . . . .
H14 H 0.889803 0.047523 0.643450 0.121 Uiso 1 1 calc R U . . .
C15 C 0.7777(8) 0.1189(4) 0.5284(7) 0.098(3) Uani 1 1 d . . . . .
H15 H 0.804456 0.174632 0.556167 0.117 Uiso 1 1 calc R U . . .
C10 C 0.6897(7) 0.1141(4) 0.4373(5) 0.0601(16) Uani 1 1 d . . . . .
C9 C 0.6319(7) 0.1975(4) 0.3821(5) 0.0703(18) Uani 1 1 d . . . . .
H9A H 0.567354 0.181578 0.320690 0.084 Uiso 1 1 calc R U . . .
H9B H 0.710091 0.232249 0.352035 0.084 Uiso 1 1 calc R U . . .
C8 C 0.4379(5) 0.3414(3) 0.4047(4) 0.0373(11) Uani 1 1 d . . . . .
C11 C 0.6512(8) 0.0313(5) 0.4010(6) 0.092(2) Uani 1 1 d . . . . .
H11 H 0.589369 0.025597 0.339447 0.111 Uiso 1 1 calc R U . . .
C12 C 0.7028(9) -0.0447(4) 0.4541(7) 0.098(3) Uani 1 1 d . . . . .
H12 H 0.676023 -0.100652 0.427134 0.118 Uiso 1 1 calc R U . . .
N3 N 0.3700(4) 0.3942(3) 0.4731(3) 0.0398(10) Uani 1 1 d . . . . .
N2 N 0.2828(4) 0.4551(2) 0.4171(3) 0.0328(9) Uani 1 1 d . . . . .
C6 C 0.2170(5) 0.5137(3) 0.4767(4) 0.0331(11) Uani 1 1 d . . . . .
C5 C 0.1207(5) 0.5732(3) 0.4103(4) 0.0346(11) Uani 1 1 d . . . . .
C1 C 0.0306(5) 0.6068(3) 0.2339(4) 0.0416(12) Uani 1 1 d . . . . .
H1 H 0.026753 0.595165 0.157436 0.050 Uiso 1 1 calc R U . . .
C2 C -0.0500(6) 0.6762(4) 0.2746(5) 0.0528(14) Uani 1 1 d . . . . .
H2 H -0.107893 0.710048 0.226658 0.063 Uiso 1 1 calc R U . . .
C3 C -0.0434(6) 0.6944(4) 0.3868(4) 0.0530(14) Uani 1 1 d . . . . .
H3 H -0.095922 0.741377 0.416227 0.064 Uiso 1 1 calc R U . . .
C4 C 0.0424(5) 0.6420(3) 0.4561(4) 0.0474(13) Uani 1 1 d . . . . .
H4 H 0.047260 0.653013 0.532649 0.057 Uiso 1 1 calc R U . . .
C7 C 0.2350(5) 0.5242(3) 0.6004(4) 0.0423(12) Uani 1 1 d . . . . .
H7C H 0.313519 0.563952 0.616412 0.064 Uiso 1 1 calc R U . . .
H7A H 0.254296 0.466959 0.633725 0.064 Uiso 1 1 calc R U . . .
H7B H 0.148799 0.548497 0.630703 0.064 Uiso 1 1 calc R U . . .
S1 S 0.43791(14) 0.34190(8) 0.26181(10) 0.0415(3) 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 C13 1.896(6) . ?
Ni1 N2 2.014(3) . ?
Ni1 N2 2.014(3) 2 ?
Ni1 N1 2.091(4) . ?
Ni1 N1 2.091(4) 2 ?
Ni1 S1 2.4097(13) 2 ?
Ni1 S1 2.4097(13) . ?
S2 C8 1.766(4) . ?
S2 C9 1.795(6) . ?
N1 C1 1.334(5) . ?
N1 C5 1.356(5) . ?
C13 C12 1.330(9) . ?
C13 C14 1.349(9) . ?
C14 C15 1.385(8) . ?
C14 H14 0.9300 . ?
C15 C10 1.353(8) . ?
C15 H15 0.9300 . ?
C10 C11 1.358(8) . ?
C10 C9 1.507(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C8 N3 1.309(6) . ?
C8 S1 1.706(5) . ?
C11 C12 1.384(9) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
N3 N2 1.385(5) . ?
N2 C6 1.292(5) . ?
C6 C5 1.484(6) . ?
C6 C7 1.493(6) . ?
C5 C4 1.381(6) . ?
C1 C2 1.376(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.369(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.383(7) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C7 H7C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ni1 N2 177.5(2) . 2 ?
N2 Ni1 N1 77.75(14) . . ?
N2 Ni1 N1 100.36(14) 2 . ?
N2 Ni1 N1 100.36(14) . 2 ?
N2 Ni1 N1 77.75(14) 2 2 ?
N1 Ni1 N1 84.7(2) . 2 ?
N2 Ni1 S1 99.78(11) . 2 ?
N2 Ni1 S1 81.96(11) 2 2 ?
N1 Ni1 S1 94.38(10) . 2 ?
N1 Ni1 S1 159.17(10) 2 2 ?
N2 Ni1 S1 81.96(11) . . ?
N2 Ni1 S1 99.78(11) 2 . ?
N1 Ni1 S1 159.17(10) . . ?
N1 Ni1 S1 94.38(10) 2 . ?
S1 Ni1 S1 93.66(7) 2 . ?
C8 S2 C9 105.2(2) . . ?
C1 N1 C5 118.3(4) . . ?
C1 N1 Ni1 127.8(3) . . ?
C5 N1 Ni1 113.7(3) . . ?
C12 C13 C14 119.0(6) . . ?
C12 C13 Br1 120.4(5) . . ?
C14 C13 Br1 120.6(5) . . ?
C13 C14 C15 120.2(7) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C10 C15 C14 121.5(7) . . ?
C10 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C15 C10 C11 117.3(6) . . ?
C15 C10 C9 121.0(6) . . ?
C11 C10 C9 121.6(6) . . ?
C10 C9 S2 109.2(4) . . ?
C10 C9 H9A 109.8 . . ?
S2 C9 H9A 109.8 . . ?
C10 C9 H9B 109.8 . . ?
S2 C9 H9B 109.8 . . ?
H9A C9 H9B 108.3 . . ?
N3 C8 S1 129.1(3) . . ?
N3 C8 S2 109.1(3) . . ?
S1 C8 S2 121.7(3) . . ?
C10 C11 C12 121.0(7) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C13 C12 C11 121.1(7) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C8 N3 N2 112.5(4) . . ?
C6 N2 N3 117.5(4) . . ?
C6 N2 Ni1 119.7(3) . . ?
N3 N2 Ni1 122.8(3) . . ?
N2 C6 C5 113.7(4) . . ?
N2 C6 C7 124.8(4) . . ?
C5 C6 C7 121.5(4) . . ?
N1 C5 C4 121.3(4) . . ?
N1 C5 C6 115.0(4) . . ?
C4 C5 C6 123.7(4) . . ?
N1 C1 C2 123.1(5) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C3 C2 C1 118.8(5) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 119.2(5) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C5 C4 C3 119.4(5) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C6 C7 H7C 109.5 . . ?
C6 C7 H7A 109.5 . . ?
H7C C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7C C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C8 S1 Ni1 92.72(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C12 C13 C14 C15 0.2(13) . . . . ?
Br1 C13 C14 C15 -178.0(6) . . . . ?
C13 C14 C15 C10 -0.6(13) . . . . ?
C14 C15 C10 C11 1.2(12) . . . . ?
C14 C15 C10 C9 178.5(7) . . . . ?
C15 C10 C9 S2 -56.7(8) . . . . ?
C11 C10 C9 S2 120.5(6) . . . . ?
C8 S2 C9 C10 -165.4(4) . . . . ?
C9 S2 C8 N3 -177.6(4) . . . . ?
C9 S2 C8 S1 2.5(4) . . . . ?
C15 C10 C11 C12 -1.3(12) . . . . ?
C9 C10 C11 C12 -178.6(7) . . . . ?
C14 C13 C12 C11 -0.3(13) . . . . ?
Br1 C13 C12 C11 177.9(6) . . . . ?
C10 C11 C12 C13 0.9(13) . . . . ?
S1 C8 N3 N2 3.1(6) . . . . ?
S2 C8 N3 N2 -176.8(3) . . . . ?
C8 N3 N2 C6 -176.2(4) . . . . ?
C8 N3 N2 Ni1 6.2(5) . . . . ?
N3 N2 C6 C5 -177.2(4) . . . . ?
Ni1 N2 C6 C5 0.5(5) . . . . ?
N3 N2 C6 C7 3.9(6) . . . . ?
Ni1 N2 C6 C7 -178.4(3) . . . . ?
C1 N1 C5 C4 0.7(6) . . . . ?
Ni1 N1 C5 C4 177.2(4) . . . . ?
C1 N1 C5 C6 -179.3(4) . . . . ?
Ni1 N1 C5 C6 -2.9(5) . . . . ?
N2 C6 C5 N1 1.6(6) . . . . ?
C7 C6 C5 N1 -179.4(4) . . . . ?
N2 C6 C5 C4 -178.4(4) . . . . ?
C7 C6 C5 C4 0.5(7) . . . . ?
C5 N1 C1 C2 -0.8(7) . . . . ?
Ni1 N1 C1 C2 -176.7(4) . . . . ?
N1 C1 C2 C3 0.9(8) . . . . ?
C1 C2 C3 C4 -0.8(8) . . . . ?
N1 C5 C4 C3 -0.7(7) . . . . ?
C6 C5 C4 C3 179.3(4) . . . . ?
C2 C3 C4 C5 0.7(8) . . . . ?
N3 C8 S1 Ni1 -8.2(5) . . . . ?
S2 C8 S1 Ni1 171.7(3) . . . . ?

_refine_diff_density_max         0.757
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.093

####################################################################### 
# 
# 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 1905869'
loop_
_audit_author_name
_audit_author_address
'Claudia Cristina Gatto'
;University of Brasilia
Brazil
;
_audit_update_record             
;
2019-03-26 deposited with the CCDC.	2019-06-21 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT601_shelx               
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        135 Ang**3
RESPONSE: Squeeze program was used for disorder of the solvent molecules.
;

_audit_creation_method           SHELXL-2018/3
_chemical_name_systematic        'C34 H32 Br2 Cl0 N6 O4 S4 Zn2'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H32 Br2 Cl0 N6 O4 S4 Zn2'
_chemical_formula_sum            'C34 H32 Br2 Cl0 N6 O4 S4 Zn2'
_chemical_formula_weight         1007.45

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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'

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

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

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

_cell_length_a                   9.2468(4)
_cell_length_b                   13.9455(5)
_cell_length_c                   16.4951(6)
_cell_angle_alpha                84.933(2)
_cell_angle_beta                 82.256(2)
_cell_angle_gamma                76.856(2)
_cell_volume                     2048.78(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7994
_cell_measurement_theta_min      2.4396
_cell_measurement_theta_max      25.5860

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_F_000             1008
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.621
_exptl_crystal_size_mid          0.510
_exptl_crystal_size_min          0.098
_exptl_absorpt_coefficient_mu    3.369
_shelx_estimated_absorpt_T_min   0.229
_shelx_estimated_absorpt_T_max   0.734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_correction_T_min  0.39
_exptl_absorpt_correction_T_max  0.73
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34416
_diffrn_reflns_av_unetI/netI     0.0668
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.248
_diffrn_reflns_theta_max         26.435
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8367
_reflns_number_gt                5327
_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       'Bruker Instrument Service v2011.2.0.0'
_computing_cell_refinement       'SAINT V8.18C (Bruker AXS Inc.)'
_computing_data_reduction        'SAINT V8.18C (Bruker AXS Inc.)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0503P)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         8367
_refine_ls_number_parameters     509
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0443
_refine_ls_wR_factor_ref         0.1151
_refine_ls_wR_factor_gt          0.1031
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_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
Br2 Br 0.97810(7) -0.12018(4) 1.34420(3) 0.0942(2) Uani 1 1 d . . . . .
C6 C 0.8450(4) 0.7742(3) 0.6121(2) 0.0398(9) Uani 1 1 d . . . . .
Br1 Br 0.21015(8) 1.10324(5) 0.09853(3) 0.1027(2) Uani 1 1 d . . . . .
Zn2 Zn 0.65325(5) 0.38739(3) 0.76319(2) 0.03820(13) Uani 1 1 d . . . . .
Zn1 Zn 0.66869(5) 0.62073(3) 0.65893(2) 0.03978(14) Uani 1 1 d . . . . .
S4 S 0.83121(12) 0.21837(8) 1.00868(6) 0.0484(3) Uani 1 1 d . . . . .
S3 S 0.84124(12) 0.34067(8) 0.85592(7) 0.0547(3) Uani 1 1 d . . . . .
S1 S 0.44314(12) 0.69235(9) 0.60110(7) 0.0628(3) Uani 1 1 d . . . . .
S2 S 0.39909(13) 0.84066(9) 0.46763(7) 0.0617(3) Uani 1 1 d . . . . .
N4 N 0.4540(4) 0.3749(2) 0.71130(18) 0.0458(8) Uani 1 1 d . . . . .
O3 O 0.5988(3) 0.53525(16) 0.76033(14) 0.0371(6) Uani 1 1 d . . . . .
O4 O 0.5372(4) 0.6833(2) 0.80517(18) 0.0688(9) Uani 1 1 d . . . . .
N1 N 0.8687(4) 0.6324(2) 0.70666(19) 0.0467(8) Uani 1 1 d . . . . .
C28 C 0.8978(5) -0.0370(3) 1.2566(3) 0.0519(11) Uani 1 1 d . . . . .
C27 C 0.8108(5) 0.0540(3) 1.2720(3) 0.0545(12) Uani 1 1 d . . . . .
C26 C 0.7491(5) 0.1131(3) 1.2083(3) 0.0520(11) Uani 1 1 d . . . . .
C25 C 0.7748(4) 0.0820(3) 1.1297(2) 0.0431(10) Uani 1 1 d . . . . .
C30 C 0.8652(5) -0.0097(3) 1.1161(3) 0.0526(11) Uani 1 1 d . . . . .
C29 C 0.9272(5) -0.0702(3) 1.1788(3) 0.0570(11) Uani 1 1 d . . . . .
H29 H 0.987546 -0.132071 1.168797 0.068 Uiso 1 1 calc R U . . .
C24 C 0.7031(5) 0.1459(3) 1.0608(2) 0.0561(12) Uani 1 1 d . . . . .
H24A H 0.611134 0.189340 1.082597 0.067 Uiso 1 1 calc R U . . .
H24B H 0.678862 0.104777 1.022433 0.067 Uiso 1 1 calc R U . . .
C23 C 0.7394(4) 0.2726(2) 0.9242(2) 0.0364(9) Uani 1 1 d . . . . .
C16 C 0.4121(5) 0.4128(3) 0.6392(2) 0.0570(12) Uani 1 1 d . . . . .
H16 H 0.471743 0.449763 0.606242 0.068 Uiso 1 1 calc R U . . .
C17 C 0.2846(6) 0.4000(3) 0.6108(3) 0.0639(13) Uani 1 1 d . . . . .
H17 H 0.260106 0.426187 0.559340 0.077 Uiso 1 1 calc R U . . .
C18 C 0.1959(6) 0.3482(4) 0.6598(3) 0.0736(14) Uani 1 1 d . . . . .
H18 H 0.106689 0.340989 0.643471 0.088 Uiso 1 1 calc R U . . .
C19 C 0.2393(5) 0.3060(4) 0.7347(3) 0.0650(14) Uani 1 1 d . . . . .
C20 C 0.3688(5) 0.3210(3) 0.7586(2) 0.0470(10) Uani 1 1 d . . . . .
C21 C 0.4265(5) 0.2754(3) 0.8360(2) 0.0520(11) Uani 1 1 d . . . . .
N5 N 0.5480(4) 0.2982(2) 0.84943(17) 0.0413(8) Uani 1 1 d . . . . .
N6 N 0.6092(4) 0.2550(2) 0.92028(18) 0.0471(8) Uani 1 1 d . . . . .
C22 C 0.3495(6) 0.2066(4) 0.8900(3) 0.102(2) Uani 1 1 d . . . . .
H22A H 0.365669 0.145122 0.864603 0.153 Uiso 1 1 calc R U . . .
H22B H 0.244235 0.234981 0.898451 0.153 Uiso 1 1 calc R U . . .
H22C H 0.388911 0.195363 0.941782 0.153 Uiso 1 1 calc R U . . .
C33 C 0.5403(4) 0.5951(3) 0.8160(2) 0.0440(10) Uani 1 1 d . . . . .
C34 C 0.4760(6) 0.5528(4) 0.8965(3) 0.0854(17) Uani 1 1 d . . . . .
H34A H 0.435364 0.604909 0.932936 0.128 Uiso 1 1 calc R U . . .
H34B H 0.553438 0.505475 0.920617 0.128 Uiso 1 1 calc R U . . .
H34C H 0.398230 0.521084 0.887337 0.128 Uiso 1 1 calc R U . . .
C1 C 0.9407(5) 0.5702(4) 0.7615(3) 0.0726(15) Uani 1 1 d . . . . .
H1 H 0.901050 0.516519 0.783228 0.087 Uiso 1 1 calc R U . . .
C2 C 1.0703(6) 0.5813(4) 0.7874(3) 0.0831(17) Uani 1 1 d . . . . .
H2 H 1.116703 0.536695 0.826287 0.100 Uiso 1 1 calc R U . . .
C3 C 1.1289(6) 0.6582(4) 0.7553(3) 0.0822(18) Uani 1 1 d . . . . .
C4 C 1.0582(5) 0.7236(3) 0.6978(3) 0.0623(12) Uani 1 1 d . . . . .
H4 H 1.097699 0.776954 0.675285 0.075 Uiso 1 1 calc R U . . .
N3 N 0.6471(4) 0.8014(2) 0.53600(17) 0.0433(8) Uani 1 1 d . . . . .
C8 C 0.5199(4) 0.7770(3) 0.5371(2) 0.0435(10) Uani 1 1 d . . . . .
C9 C 0.5169(5) 0.9095(3) 0.4004(2) 0.0567(11) Uani 1 1 d . . . . .
H9A H 0.538736 0.960568 0.429988 0.068 Uiso 1 1 calc R U . . .
H9B H 0.610793 0.865605 0.381849 0.068 Uiso 1 1 calc R U . . .
C10 C 0.4377(4) 0.9555(3) 0.3274(2) 0.0424(9) Uani 1 1 d . . . . .
C11 C 0.3684(5) 0.9039(3) 0.2833(3) 0.0572(12) Uani 1 1 d . . . . .
C12 C 0.3013(6) 0.9466(4) 0.2150(3) 0.0627(13) Uani 1 1 d . . . . .
C13 C 0.3053(5) 1.0428(3) 0.1910(2) 0.0525(11) Uani 1 1 d . . . . .
C14 C 0.3731(5) 1.0965(3) 0.2323(3) 0.0516(11) Uani 1 1 d . . . . .
C15 C 0.4397(5) 1.0521(3) 0.3009(2) 0.0463(10) Uani 1 1 d . . . . .
O1 O 0.7670(3) 0.5100(2) 0.58639(15) 0.0548(7) Uani 1 1 d . . . . .
C31 C 0.8054(4) 0.4185(3) 0.5939(2) 0.0401(9) Uani 1 1 d . . . . .
O2 O 0.7806(3) 0.36643(19) 0.65707(15) 0.0545(7) Uani 1 1 d . . . . .
C32 C 0.8882(5) 0.3664(3) 0.5193(2) 0.0632(13) Uani 1 1 d . . . . .
H32A H 0.953955 0.306436 0.536321 0.095 Uiso 1 1 calc R U . . .
H32B H 0.945597 0.408412 0.486794 0.095 Uiso 1 1 calc R U . . .
H32C H 0.817668 0.351307 0.487384 0.095 Uiso 1 1 calc R U . . .
N2 N 0.7326(3) 0.7442(2) 0.59357(17) 0.0402(8) Uani 1 1 d . . . . .
C5 C 0.9279(4) 0.7085(3) 0.6744(2) 0.0410(9) Uani 1 1 d . . . . .
C7 C 0.8932(5) 0.8663(3) 0.5775(2) 0.0549(11) Uani 1 1 d . . . . .
H7A H 0.828898 0.899108 0.537738 0.082 Uiso 1 1 calc R U . . .
H7B H 0.994396 0.849673 0.551722 0.082 Uiso 1 1 calc R U . . .
H7C H 0.887296 0.909162 0.620829 0.082 Uiso 1 1 calc R U . . .
H3 H 1.218(5) 0.666(3) 0.770(3) 0.084(16) Uiso 1 1 d . . . . .
H14 H 0.381(4) 1.161(3) 0.217(2) 0.062(13) Uiso 1 1 d . . . . .
H15 H 0.483(4) 1.089(3) 0.331(2) 0.051(12) Uiso 1 1 d . . . . .
H11 H 0.358(4) 0.841(3) 0.302(2) 0.050(11) Uiso 1 1 d . . . . .
H12 H 0.254(4) 0.909(3) 0.185(2) 0.049(11) Uiso 1 1 d . . . . .
H19 H 0.176(5) 0.272(3) 0.765(2) 0.063(13) Uiso 1 1 d . . . . .
H30 H 0.876(4) -0.026(3) 1.061(2) 0.047(11) Uiso 1 1 d . . . . .
H27 H 0.787(4) 0.073(3) 1.325(2) 0.044(11) Uiso 1 1 d . . . . .
H26 H 0.686(4) 0.174(3) 1.2170(19) 0.038(10) Uiso 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
Br2 C28 1.894(4) . ?
C6 N2 1.286(4) . ?
C6 C5 1.486(5) . ?
C6 C7 1.495(5) . ?
Br1 C13 1.899(4) . ?
Zn2 O2 1.979(3) . ?
Zn2 O3 2.006(2) . ?
Zn2 N5 2.094(3) . ?
Zn2 N4 2.181(3) . ?
Zn2 S3 2.4106(11) . ?
Zn1 O1 2.010(3) . ?
Zn1 O3 2.084(2) . ?
Zn1 N2 2.107(3) . ?
Zn1 N1 2.149(3) . ?
Zn1 S1 2.3828(11) . ?
S4 C23 1.753(3) . ?
S4 C24 1.811(4) . ?
S3 C23 1.729(4) . ?
S1 C8 1.724(4) . ?
S2 C8 1.751(4) . ?
S2 C9 1.817(4) . ?
N4 C16 1.328(4) . ?
N4 C20 1.339(5) . ?
O3 C33 1.276(4) . ?
O4 C33 1.220(4) . ?
N1 C1 1.332(5) . ?
N1 C5 1.341(4) . ?
C28 C27 1.363(6) . ?
C28 C29 1.373(6) . ?
C27 C26 1.379(5) . ?
C27 H27 0.92(3) . ?
C26 C25 1.376(5) . ?
C26 H26 0.92(3) . ?
C25 C30 1.378(5) . ?
C25 C24 1.511(5) . ?
C30 C29 1.378(5) . ?
C30 H30 0.94(3) . ?
C29 H29 0.9300 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C23 N6 1.293(4) . ?
C16 C17 1.379(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.354(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.390(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.374(6) . ?
C19 H19 0.91(4) . ?
C20 C21 1.485(5) . ?
C21 N5 1.286(5) . ?
C21 C22 1.486(6) . ?
N5 N6 1.395(4) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C33 C34 1.509(5) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C1 C2 1.370(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.346(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.379(6) . ?
C3 H3 0.92(5) . ?
C4 C5 1.378(5) . ?
C4 H4 0.9300 . ?
N3 C8 1.293(5) . ?
N3 N2 1.395(4) . ?
C9 C10 1.511(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.374(5) . ?
C10 C15 1.382(5) . ?
C11 C12 1.383(6) . ?
C11 H11 0.92(4) . ?
C12 C13 1.372(6) . ?
C12 H12 0.96(4) . ?
C13 C14 1.355(6) . ?
C14 C15 1.390(5) . ?
C14 H14 0.93(4) . ?
C15 H15 0.94(3) . ?
O1 C31 1.244(4) . ?
C31 O2 1.243(4) . ?
C31 C32 1.509(5) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C6 C5 113.9(3) . . ?
N2 C6 C7 125.8(3) . . ?
C5 C6 C7 120.4(3) . . ?
O2 Zn2 O3 100.65(10) . . ?
O2 Zn2 N5 135.01(11) . . ?
O3 Zn2 N5 122.92(11) . . ?
O2 Zn2 N4 92.62(12) . . ?
O3 Zn2 N4 94.20(10) . . ?
N5 Zn2 N4 74.97(11) . . ?
O2 Zn2 S3 100.09(9) . . ?
O3 Zn2 S3 104.80(7) . . ?
N5 Zn2 S3 80.54(9) . . ?
N4 Zn2 S3 154.60(9) . . ?
O1 Zn1 O3 97.69(10) . . ?
O1 Zn1 N2 102.90(11) . . ?
O3 Zn1 N2 157.48(10) . . ?
O1 Zn1 N1 96.03(12) . . ?
O3 Zn1 N1 93.95(10) . . ?
N2 Zn1 N1 75.04(11) . . ?
O1 Zn1 S1 103.46(9) . . ?
O3 Zn1 S1 103.49(7) . . ?
N2 Zn1 S1 80.60(9) . . ?
N1 Zn1 S1 151.64(9) . . ?
C23 S4 C24 101.98(18) . . ?
C23 S3 Zn2 94.76(12) . . ?
C8 S1 Zn1 94.45(14) . . ?
C8 S2 C9 102.65(19) . . ?
C16 N4 C20 118.5(3) . . ?
C16 N4 Zn2 127.2(3) . . ?
C20 N4 Zn2 114.3(2) . . ?
C33 O3 Zn2 131.8(2) . . ?
C33 O3 Zn1 106.1(2) . . ?
Zn2 O3 Zn1 121.39(12) . . ?
C1 N1 C5 118.1(3) . . ?
C1 N1 Zn1 126.7(3) . . ?
C5 N1 Zn1 115.2(2) . . ?
C27 C28 C29 121.4(4) . . ?
C27 C28 Br2 119.5(3) . . ?
C29 C28 Br2 119.2(3) . . ?
C28 C27 C26 119.2(4) . . ?
C28 C27 H27 120(2) . . ?
C26 C27 H27 120(2) . . ?
C25 C26 C27 121.1(4) . . ?
C25 C26 H26 117(2) . . ?
C27 C26 H26 121(2) . . ?
C26 C25 C30 118.2(4) . . ?
C26 C25 C24 120.8(4) . . ?
C30 C25 C24 121.0(4) . . ?
C29 C30 C25 121.7(4) . . ?
C29 C30 H30 125(2) . . ?
C25 C30 H30 113(2) . . ?
C28 C29 C30 118.5(4) . . ?
C28 C29 H29 120.8 . . ?
C30 C29 H29 120.8 . . ?
C25 C24 S4 109.4(3) . . ?
C25 C24 H24A 109.8 . . ?
S4 C24 H24A 109.8 . . ?
C25 C24 H24B 109.8 . . ?
S4 C24 H24B 109.8 . . ?
H24A C24 H24B 108.3 . . ?
N6 C23 S3 129.2(3) . . ?
N6 C23 S4 116.9(3) . . ?
S3 C23 S4 113.9(2) . . ?
N4 C16 C17 123.2(4) . . ?
N4 C16 H16 118.4 . . ?
C17 C16 H16 118.4 . . ?
C18 C17 C16 118.3(4) . . ?
C18 C17 H17 120.9 . . ?
C16 C17 H17 120.9 . . ?
C17 C18 C19 119.4(4) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C20 C19 C18 119.0(4) . . ?
C20 C19 H19 125(3) . . ?
C18 C19 H19 116(3) . . ?
N4 C20 C19 121.5(4) . . ?
N4 C20 C21 115.9(3) . . ?
C19 C20 C21 122.5(4) . . ?
N5 C21 C20 114.4(3) . . ?
N5 C21 C22 124.5(4) . . ?
C20 C21 C22 121.0(4) . . ?
C21 N5 N6 116.7(3) . . ?
C21 N5 Zn2 120.3(2) . . ?
N6 N5 Zn2 122.8(2) . . ?
C23 N6 N5 112.6(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O4 C33 O3 121.7(4) . . ?
O4 C33 C34 120.9(4) . . ?
O3 C33 C34 117.4(4) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N1 C1 C2 123.3(4) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C3 C2 C1 118.5(4) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C2 C3 C4 119.8(5) . . ?
C2 C3 H3 120(3) . . ?
C4 C3 H3 120(3) . . ?
C5 C4 C3 119.0(4) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C8 N3 N2 111.7(3) . . ?
N3 C8 S1 129.7(3) . . ?
N3 C8 S2 117.7(3) . . ?
S1 C8 S2 112.5(2) . . ?
C10 C9 S2 109.6(3) . . ?
C10 C9 H9A 109.8 . . ?
S2 C9 H9A 109.8 . . ?
C10 C9 H9B 109.8 . . ?
S2 C9 H9B 109.8 . . ?
H9A C9 H9B 108.2 . . ?
C11 C10 C15 117.8(4) . . ?
C11 C10 C9 122.6(4) . . ?
C15 C10 C9 119.6(4) . . ?
C10 C11 C12 121.6(4) . . ?
C10 C11 H11 120(2) . . ?
C12 C11 H11 118(2) . . ?
C13 C12 C11 118.7(4) . . ?
C13 C12 H12 122(2) . . ?
C11 C12 H12 120(2) . . ?
C14 C13 C12 121.8(4) . . ?
C14 C13 Br1 119.0(3) . . ?
C12 C13 Br1 119.1(3) . . ?
C13 C14 C15 118.5(4) . . ?
C13 C14 H14 125(2) . . ?
C15 C14 H14 117(2) . . ?
C10 C15 C14 121.6(4) . . ?
C10 C15 H15 119(2) . . ?
C14 C15 H15 119(2) . . ?
C31 O1 Zn1 137.2(2) . . ?
O2 C31 O1 125.7(3) . . ?
O2 C31 C32 117.4(4) . . ?
O1 C31 C32 116.9(3) . . ?
C31 O2 Zn2 135.6(3) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C6 N2 N3 118.1(3) . . ?
C6 N2 Zn1 119.8(2) . . ?
N3 N2 Zn1 121.8(2) . . ?
N1 C5 C4 121.3(3) . . ?
N1 C5 C6 115.8(3) . . ?
C4 C5 C6 122.8(4) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C29 C28 C27 C26 1.1(7) . . . . ?
Br2 C28 C27 C26 -178.2(3) . . . . ?
C28 C27 C26 C25 -0.5(7) . . . . ?
C27 C26 C25 C30 -0.6(6) . . . . ?
C27 C26 C25 C24 178.2(4) . . . . ?
C26 C25 C30 C29 1.0(6) . . . . ?
C24 C25 C30 C29 -177.7(4) . . . . ?
C27 C28 C29 C30 -0.7(7) . . . . ?
Br2 C28 C29 C30 178.6(3) . . . . ?
C25 C30 C29 C28 -0.4(7) . . . . ?
C26 C25 C24 S4 94.4(4) . . . . ?
C30 C25 C24 S4 -86.9(4) . . . . ?
C23 S4 C24 C25 172.1(3) . . . . ?
Zn2 S3 C23 N6 1.6(4) . . . . ?
Zn2 S3 C23 S4 179.77(17) . . . . ?
C24 S4 C23 N6 3.3(4) . . . . ?
C24 S4 C23 S3 -175.2(2) . . . . ?
C20 N4 C16 C17 0.4(6) . . . . ?
Zn2 N4 C16 C17 179.1(3) . . . . ?
N4 C16 C17 C18 1.7(7) . . . . ?
C16 C17 C18 C19 -3.1(7) . . . . ?
C17 C18 C19 C20 2.4(8) . . . . ?
C16 N4 C20 C19 -1.1(6) . . . . ?
Zn2 N4 C20 C19 -180.0(4) . . . . ?
C16 N4 C20 C21 176.2(4) . . . . ?
Zn2 N4 C20 C21 -2.6(5) . . . . ?
C18 C19 C20 N4 -0.3(7) . . . . ?
C18 C19 C20 C21 -177.5(4) . . . . ?
N4 C20 C21 N5 3.5(6) . . . . ?
C19 C20 C21 N5 -179.2(4) . . . . ?
N4 C20 C21 C22 -174.4(4) . . . . ?
C19 C20 C21 C22 2.9(7) . . . . ?
C20 C21 N5 N6 -178.3(3) . . . . ?
C22 C21 N5 N6 -0.5(7) . . . . ?
C20 C21 N5 Zn2 -2.7(5) . . . . ?
C22 C21 N5 Zn2 175.1(4) . . . . ?
S3 C23 N6 N5 0.5(5) . . . . ?
S4 C23 N6 N5 -177.6(2) . . . . ?
C21 N5 N6 C23 172.5(4) . . . . ?
Zn2 N5 N6 C23 -3.0(4) . . . . ?
Zn2 O3 C33 O4 168.2(3) . . . . ?
Zn1 O3 C33 O4 -2.0(4) . . . . ?
Zn2 O3 C33 C34 -11.2(5) . . . . ?
Zn1 O3 C33 C34 178.5(3) . . . . ?
C5 N1 C1 C2 1.2(7) . . . . ?
Zn1 N1 C1 C2 178.2(4) . . . . ?
N1 C1 C2 C3 -0.8(9) . . . . ?
C1 C2 C3 C4 0.1(9) . . . . ?
C2 C3 C4 C5 0.0(9) . . . . ?
N2 N3 C8 S1 3.9(5) . . . . ?
N2 N3 C8 S2 -179.2(2) . . . . ?
Zn1 S1 C8 N3 -11.4(4) . . . . ?
Zn1 S1 C8 S2 171.62(18) . . . . ?
C9 S2 C8 N3 10.5(4) . . . . ?
C9 S2 C8 S1 -172.1(2) . . . . ?
C8 S2 C9 C10 170.4(3) . . . . ?
S2 C9 C10 C11 -46.9(5) . . . . ?
S2 C9 C10 C15 136.2(3) . . . . ?
C15 C10 C11 C12 -0.6(7) . . . . ?
C9 C10 C11 C12 -177.6(4) . . . . ?
C10 C11 C12 C13 0.4(7) . . . . ?
C11 C12 C13 C14 0.0(7) . . . . ?
C11 C12 C13 Br1 -178.8(4) . . . . ?
C12 C13 C14 C15 -0.1(7) . . . . ?
Br1 C13 C14 C15 178.7(3) . . . . ?
C11 C10 C15 C14 0.5(6) . . . . ?
C9 C10 C15 C14 177.6(4) . . . . ?
C13 C14 C15 C10 -0.2(6) . . . . ?
Zn1 O1 C31 O2 4.6(6) . . . . ?
Zn1 O1 C31 C32 -175.8(3) . . . . ?
O1 C31 O2 Zn2 12.3(6) . . . . ?
C32 C31 O2 Zn2 -167.2(3) . . . . ?
C5 C6 N2 N3 179.5(3) . . . . ?
C7 C6 N2 N3 0.2(6) . . . . ?
C5 C6 N2 Zn1 6.2(4) . . . . ?
C7 C6 N2 Zn1 -173.1(3) . . . . ?
C8 N3 N2 C6 -164.7(3) . . . . ?
C8 N3 N2 Zn1 8.6(4) . . . . ?
C1 N1 C5 C4 -1.1(6) . . . . ?
Zn1 N1 C5 C4 -178.4(3) . . . . ?
C1 N1 C5 C6 178.6(4) . . . . ?
Zn1 N1 C5 C6 1.2(4) . . . . ?
C3 C4 C5 N1 0.5(7) . . . . ?
C3 C4 C5 C6 -179.1(4) . . . . ?
N2 C6 C5 N1 -4.8(5) . . . . ?
C7 C6 C5 N1 174.6(3) . . . . ?
N2 C6 C5 C4 174.9(4) . . . . ?
C7 C6 C5 C4 -5.8(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C29 H29 S3 0.93 3.01 3.939(5) 174.6 2_757 yes
C17 H17 O1 0.93 2.51 3.436(5) 171.9 2_666 yes
C1 H1 S3 0.93 2.77 3.686(5) 168.3 . yes
C32 H32A Br2 0.96 3.12 3.980(4) 150.5 2_757 yes
C14 H14 O4 0.93(4) 2.44(4) 3.345(5) 165(3) 2_676 yes
C19 H19 S3 0.91(4) 3.23(4) 3.893(5) 132(3) 1_455 yes
C29 H29 S3 0.93 3.01 3.939(5) 174.6 2_757 yes
C17 H17 O1 0.93 2.51 3.436(5) 171.9 2_666 yes
C1 H1 S3 0.93 2.77 3.686(5) 168.3 . yes
C32 H32A Br2 0.96 3.12 3.980(4) 150.5 2_757 yes
C14 H14 O4 0.93(4) 2.44(4) 3.345(5) 165(3) 2_676 yes
C19 H19 S3 0.91(4) 3.23(4) 3.893(5) 132(3) 1_455 yes

_refine_diff_density_max         0.986
_refine_diff_density_min         -0.996
_refine_diff_density_rms         0.081

