# 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 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_cu_200DGA18_0m
_audit_block_doi                 10.5517/ccdc.csd.cc26l1pk
_database_code_depnum_ccdc_archive 'CCDC 2043138'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D0DT04228E 2021
loop_
_audit_author_name
_audit_author_address
'Diego Martinez Otero'
;UNAM
Mexico
;
_audit_update_record             
;
2020-11-08 deposited with the CCDC.	2021-07-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H23.82 B0.82 Br2 N4 O1.63 Zn, Br'
_chemical_formula_sum            'C31 H23.81 B0.81 Br3 N4 O1.63 Zn'
_chemical_formula_weight         792.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 '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                   14.9965(3)
_cell_length_b                   13.1054(2)
_cell_length_c                   17.7644(3)
_cell_angle_alpha                90
_cell_angle_beta                 109.7882(7)
_cell_angle_gamma                90
_cell_volume                     3285.17(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9714
_cell_measurement_theta_min      4.29
_cell_measurement_theta_max      71.33

_exptl_crystal_description       Prism
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_F_000             1560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.296
_exptl_crystal_size_mid          0.211
_exptl_crystal_size_min          0.185
_exptl_absorpt_coefficient_mu    5.566
_shelx_estimated_absorpt_T_min   0.290
_shelx_estimated_absorpt_T_max   0.426
_exptl_absorpt_correction_type   Multi_scan
_exptl_absorpt_correction_T_min  0.5599
_exptl_absorpt_correction_T_max  0.7535
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec ImuS'
_diffrn_radiation_monochromator  mirrors
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31965
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         4.287
_diffrn_reflns_theta_max         70.067
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6206
_reflns_number_gt                5829
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.1452P)²+17.3571P] 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         6206
_refine_ls_number_parameters     450
_refine_ls_number_restraints     298
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0747
_refine_ls_wR_factor_ref         0.2299
_refine_ls_wR_factor_gt          0.2270
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.053
_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 0.64579(4) 0.17781(5) 0.88104(4) 0.0391(2) Uani 1 1 d . . . . .
Br2 Br 0.45395(5) 0.18378(5) 0.99354(4) 0.0397(2) Uani 1 1 d . . . . .
Br3 Br 0.16409(11) 1.19312(11) 0.32122(8) 0.0862(5) Uani 0.894(2) 1 d . . P A 1
Br3A Br 0.1259(9) 1.1069(9) 0.4818(7) 0.0862(5) Uani 0.106(2) 1 d . . P A 2
Zn1 Zn 0.48574(5) 0.21760(6) 0.87288(4) 0.0300(2) Uani 1 1 d . . . . .
N1 N 0.3874(3) 0.2702(4) 0.7655(3) 0.0283(9) Uani 1 1 d . . . . .
N2 N 0.4195(3) 0.0800(4) 0.8076(3) 0.0317(10) Uani 1 1 d . . . . .
N3 N 0.5006(3) 0.3834(4) 0.8794(3) 0.0303(10) Uani 1 1 d . . . . .
N4 N 0.1627(4) 0.4319(5) 0.4127(3) 0.0428(13) Uani 1 1 d D . . . .
C1 C 0.3347(4) 0.2042(4) 0.7123(3) 0.0301(11) Uani 1 1 d . . . . .
C2 C 0.2694(4) 0.2364(5) 0.6400(3) 0.0322(12) Uani 1 1 d . . . . .
H2 H 0.231181 0.188655 0.602635 0.039 Uiso 1 1 calc R U . . .
C3 C 0.2618(4) 0.3400(5) 0.6240(3) 0.0313(12) Uani 1 1 d . . . . .
C4 C 0.3170(4) 0.4093(5) 0.6797(3) 0.0330(12) Uani 1 1 d . . . . .
H4 H 0.311952 0.480629 0.669450 0.040 Uiso 1 1 calc R U . . .
C5 C 0.3798(4) 0.3708(5) 0.7511(3) 0.0304(11) Uani 1 1 d . . . . .
C6 C 0.3526(4) 0.0949(4) 0.7363(3) 0.0304(11) Uani 1 1 d . . . . .
C7 C 0.3058(4) 0.0152(5) 0.6887(4) 0.0371(13) Uani 1 1 d . . . . .
H7 H 0.257809 0.027809 0.638672 0.044 Uiso 1 1 calc R U . . .
C8 C 0.3302(5) -0.0847(5) 0.7157(4) 0.0420(14) Uani 1 1 d . . . . .
H8 H 0.299586 -0.141315 0.684121 0.050 Uiso 1 1 calc R U . . .
C9 C 0.3999(5) -0.0992(5) 0.7893(4) 0.0425(14) Uani 1 1 d . . . . .
H9 H 0.417900 -0.166134 0.809231 0.051 Uiso 1 1 calc R U . . .
C10 C 0.4430(4) -0.0152(5) 0.8333(4) 0.0377(13) Uani 1 1 d . . . . .
H10 H 0.491021 -0.025372 0.883703 0.045 Uiso 1 1 calc R U . . .
C11 C 0.4430(4) 0.4350(5) 0.8170(3) 0.0302(11) Uani 1 1 d . . . . .
C12 C 0.4430(5) 0.5407(5) 0.8143(4) 0.0382(13) Uani 1 1 d . . . . .
H12 H 0.400577 0.576357 0.770077 0.046 Uiso 1 1 calc R U . . .
C13 C 0.5069(5) 0.5938(5) 0.8783(4) 0.0406(14) Uani 1 1 d . . . . .
H13 H 0.508549 0.666282 0.877802 0.049 Uiso 1 1 calc R U . . .
C14 C 0.5669(5) 0.5412(5) 0.9414(4) 0.0391(13) Uani 1 1 d . . . . .
H14 H 0.611014 0.576181 0.985121 0.047 Uiso 1 1 calc R U . . .
C15 C 0.5622(4) 0.4352(5) 0.9404(3) 0.0376(13) Uani 1 1 d . . . . .
H15 H 0.603823 0.398095 0.984183 0.045 Uiso 1 1 calc R U . . .
C16 C 0.1926(4) 0.3747(5) 0.5454(3) 0.0339(12) Uani 1 1 d . . . . .
C17 C 0.0940(4) 0.3649(5) 0.5298(3) 0.0314(11) Uani 1 1 d D . . . .
C18 C 0.0548(4) 0.3317(5) 0.5877(3) 0.0371(13) Uani 1 1 d D . . . .
H18 H 0.094810 0.316296 0.640566 0.045 Uiso 1 1 calc R U . . .
C19 C -0.0413(4) 0.3221(6) 0.5666(4) 0.0462(16) Uani 1 1 d D . . . .
H19 H -0.067154 0.298480 0.605411 0.055 Uiso 1 1 calc R U . . .
C20 C -0.1032(4) 0.3459(6) 0.4896(4) 0.0500(17) Uani 1 1 d D . . . .
H20 H -0.169649 0.337909 0.476717 0.060 Uiso 1 1 calc R U . . .
C21 C -0.0666(4) 0.3810(5) 0.4326(3) 0.0424(14) Uani 1 1 d D . . . .
H21 H -0.107805 0.398899 0.380610 0.051 Uiso 1 1 calc R U . . .
C22 C 0.0313(4) 0.3899(5) 0.4521(3) 0.0336(12) Uani 1 1 d D . . . .
C23 C 0.0711(4) 0.4231(5) 0.3953(3) 0.0387(14) Uani 1 1 d . . . . .
H23 H 0.030332 0.439681 0.342897 0.046 Uiso 1 1 calc R U . . .
C24 C 0.2251(4) 0.4094(6) 0.4877(4) 0.0425(15) Uani 1 1 d . . . . .
H24 H 0.291230 0.418222 0.499005 0.051 Uiso 1 1 calc R U . . .
C25 C 0.2049(7) 0.4699(8) 0.3518(5) 0.0509(9) Uani 0.817(6) 1 d D U P B 1
H25A H 0.272431 0.449666 0.369291 0.061 Uiso 0.817(6) 1 calc R U P B 1
H25B H 0.172189 0.435840 0.300077 0.061 Uiso 0.817(6) 1 calc R U P B 1
C26 C 0.1986(6) 0.5785(7) 0.3397(5) 0.0510(8) Uani 0.817(6) 1 d D U P B 1
C27 C 0.1307(6) 0.6272(7) 0.2749(5) 0.0513(8) Uani 0.817(6) 1 d D U P B 1
H27 H 0.085297 0.587351 0.235558 0.062 Uiso 0.817(6) 1 calc R U P B 1
C28 C 0.1289(6) 0.7308(7) 0.2677(5) 0.0519(9) Uani 0.817(6) 1 d D U P B 1
H28 H 0.082092 0.761487 0.223264 0.062 Uiso 0.817(6) 1 calc R U P B 1
C29 C 0.1941(6) 0.7938(8) 0.3241(5) 0.0531(9) Uani 0.817(6) 1 d D U P B 1
C30 C 0.2624(6) 0.7436(8) 0.3892(5) 0.0522(9) Uani 0.817(6) 1 d D U P B 1
H30 H 0.307298 0.783238 0.429077 0.063 Uiso 0.817(6) 1 calc R U P B 1
C31 C 0.2651(6) 0.6391(7) 0.3960(5) 0.0515(9) Uani 0.817(6) 1 d D U P B 1
H31 H 0.312701 0.607705 0.439528 0.062 Uiso 0.817(6) 1 calc R U P B 1
B1 B 0.1911(8) 0.9083(10) 0.3172(6) 0.0562(10) Uani 0.817(6) 1 d . U P B 1
O1 O 0.2528(5) 0.9671(6) 0.3798(4) 0.0637(13) Uani 0.817(6) 1 d . U P B 1
H1 H 0.223464 1.017651 0.388739 0.096 Uiso 0.817(6) 1 calc R U P B 1
O2 O 0.1231(5) 0.9604(6) 0.2592(4) 0.0626(13) Uani 0.817(6) 1 d . U P B 1
H2A H 0.138138 1.022337 0.260953 0.094 Uiso 0.817(6) 1 calc R U P B 1
C25A C 0.2023(15) 0.450(3) 0.3462(11) 0.0510(9) Uani 0.183(6) 1 d D U P B 2
H25C H 0.257097 0.497248 0.366288 0.061 Uiso 0.183(6) 1 calc R U P B 2
H25D H 0.226097 0.384900 0.332847 0.061 Uiso 0.183(6) 1 calc R U P B 2
C26A C 0.138(2) 0.4921(11) 0.2756(9) 0.0511(9) Uani 0.183(6) 1 d D U P B 2
C27A C 0.116(2) 0.5956(10) 0.2548(9) 0.0513(9) Uani 0.183(6) 1 d D U P B 2
H27A H 0.143848 0.648242 0.292101 0.062 Uiso 0.183(6) 1 calc R U P B 2
C28A C 0.0544(18) 0.6190(9) 0.1803(9) 0.0513(9) Uani 0.183(6) 1 d D U P B 2
H28A H 0.035731 0.688000 0.168192 0.062 Uiso 0.183(6) 1 calc R U P B 2
C29A C 0.0180(19) 0.5444(11) 0.1211(8) 0.0513(11) Uani 0.183(6) 1 d D U P B 2
H29A H -0.020543 0.563632 0.068597 0.062 Uiso 0.183(6) 1 calc R U P B 2
C30A C 0.039(2) 0.4426(10) 0.1399(9) 0.0512(11) Uani 0.183(6) 1 d D U P B 2
H30A H 0.013112 0.391262 0.100786 0.061 Uiso 0.183(6) 1 calc R U P B 2
C31A C 0.097(2) 0.4163(9) 0.2168(10) 0.0511(10) Uani 0.183(6) 1 d D U P B 2
H31A H 0.110211 0.346351 0.230115 0.061 Uiso 0.183(6) 1 calc R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Zn1 2.4122(9) . ?
Br2 Zn1 2.3894(9) . ?
Zn1 N1 2.095(5) . ?
Zn1 N3 2.183(5) . ?
Zn1 N2 2.192(5) . ?
N1 C1 1.326(8) . ?
N1 C5 1.341(8) . ?
N2 C10 1.333(8) . ?
N2 C6 1.338(7) . ?
N3 C11 1.337(7) . ?
N3 C15 1.345(8) . ?
N4 C23 1.307(8) . ?
N4 C24 1.377(8) . ?
N4 C25A 1.510(9) . ?
N4 C25 1.510(8) . ?
C1 C2 1.392(8) . ?
C1 C6 1.492(8) . ?
C2 C3 1.384(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.392(9) . ?
C3 C16 1.500(7) . ?
C4 C5 1.393(8) . ?
C4 H4 0.9500 . ?
C5 C11 1.491(8) . ?
C6 C7 1.376(9) . ?
C7 C8 1.400(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.383(10) . ?
C8 H8 0.9500 . ?
C9 C10 1.378(10) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.386(9) . ?
C12 C13 1.399(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.363(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.392(10) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C24 1.353(9) . ?
C16 C17 1.416(8) . ?
C17 C18 1.414(8) . ?
C17 C22 1.421(7) . ?
C18 C19 1.367(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.403(9) . ?
C19 H19 0.9500 . ?
C20 C21 1.384(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.395(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.403(9) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.438(13) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C31 1.397(11) . ?
C26 C27 1.406(10) . ?
C27 C28 1.363(12) . ?
C27 H27 0.9500 . ?
C28 C29 1.406(11) . ?
C28 H28 0.9500 . ?
C29 C30 1.420(11) . ?
C29 B1 1.505(16) . ?
C30 C31 1.374(12) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
B1 O2 1.363(13) . ?
B1 O1 1.411(13) . ?
O1 H1 0.8400 . ?
O2 H2A 0.8400 . ?
C25A C26A 1.411(18) . ?
C25A H25C 0.9900 . ?
C25A H25D 0.9900 . ?
C26A C27A 1.414(8) . ?
C26A C31A 1.421(7) . ?
C27A C28A 1.367(8) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.403(9) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.384(9) . ?
C29A H29A 0.9500 . ?
C30A C31A 1.394(8) . ?
C30A H30A 0.9500 . ?
C31A H31A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Zn1 N3 75.43(18) . . ?
N1 Zn1 N2 74.69(18) . . ?
N3 Zn1 N2 150.11(17) . . ?
N1 Zn1 Br2 125.83(12) . . ?
N3 Zn1 Br2 100.65(12) . . ?
N2 Zn1 Br2 97.45(12) . . ?
N1 Zn1 Br1 120.37(12) . . ?
N3 Zn1 Br1 97.47(12) . . ?
N2 Zn1 Br1 96.73(12) . . ?
Br2 Zn1 Br1 113.74(4) . . ?
C1 N1 C5 121.0(5) . . ?
C1 N1 Zn1 119.9(4) . . ?
C5 N1 Zn1 119.1(4) . . ?
C10 N2 C6 119.1(5) . . ?
C10 N2 Zn1 124.7(4) . . ?
C6 N2 Zn1 116.2(4) . . ?
C11 N3 C15 119.2(5) . . ?
C11 N3 Zn1 115.7(4) . . ?
C15 N3 Zn1 125.1(4) . . ?
C23 N4 C24 121.7(5) . . ?
C23 N4 C25A 119.4(10) . . ?
C24 N4 C25A 118.2(9) . . ?
C23 N4 C25 121.5(6) . . ?
C24 N4 C25 116.8(6) . . ?
N1 C1 C2 121.5(5) . . ?
N1 C1 C6 114.7(5) . . ?
C2 C1 C6 123.8(5) . . ?
C3 C2 C1 118.1(5) . . ?
C3 C2 H2 121.0 . . ?
C1 C2 H2 121.0 . . ?
C2 C3 C4 120.4(5) . . ?
C2 C3 C16 118.1(5) . . ?
C4 C3 C16 121.4(5) . . ?
C3 C4 C5 117.9(6) . . ?
C3 C4 H4 121.1 . . ?
C5 C4 H4 121.1 . . ?
N1 C5 C4 121.2(5) . . ?
N1 C5 C11 114.5(5) . . ?
C4 C5 C11 124.3(5) . . ?
N2 C6 C7 122.2(6) . . ?
N2 C6 C1 114.5(5) . . ?
C7 C6 C1 123.2(5) . . ?
C6 C7 C8 118.6(6) . . ?
C6 C7 H7 120.7 . . ?
C8 C7 H7 120.7 . . ?
C9 C8 C7 118.6(6) . . ?
C9 C8 H8 120.7 . . ?
C7 C8 H8 120.7 . . ?
C10 C9 C8 119.0(6) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
N2 C10 C9 122.4(6) . . ?
N2 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
N3 C11 C12 121.7(5) . . ?
N3 C11 C5 115.2(5) . . ?
C12 C11 C5 123.0(5) . . ?
C11 C12 C13 118.5(6) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 H12 120.7 . . ?
C14 C13 C12 119.8(6) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C15 118.5(6) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 H14 120.7 . . ?
N3 C15 C14 122.2(6) . . ?
N3 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
C24 C16 C17 120.2(5) . . ?
C24 C16 C3 119.6(5) . . ?
C17 C16 C3 120.1(5) . . ?
C18 C17 C16 123.4(5) . . ?
C18 C17 C22 118.4(5) . . ?
C16 C17 C22 118.2(5) . . ?
C19 C18 C17 119.2(5) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C18 C19 C20 122.3(6) . . ?
C18 C19 H19 118.9 . . ?
C20 C19 H19 118.9 . . ?
C21 C20 C19 119.5(5) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C20 C21 C22 119.4(5) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C21 C22 C23 121.0(5) . . ?
C21 C22 C17 121.1(5) . . ?
C23 C22 C17 117.9(5) . . ?
N4 C23 C22 121.8(5) . . ?
N4 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C16 C24 N4 120.3(6) . . ?
C16 C24 H24 119.9 . . ?
N4 C24 H24 119.9 . . ?
C26 C25 N4 114.4(7) . . ?
C26 C25 H25A 108.7 . . ?
N4 C25 H25A 108.7 . . ?
C26 C25 H25B 108.7 . . ?
N4 C25 H25B 108.7 . . ?
H25A C25 H25B 107.6 . . ?
C31 C26 C27 118.2(9) . . ?
C31 C26 C25 117.4(8) . . ?
C27 C26 C25 124.4(8) . . ?
C28 C27 C26 121.0(8) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C27 C28 C29 122.1(8) . . ?
C27 C28 H28 119.0 . . ?
C29 C28 H28 119.0 . . ?
C28 C29 C30 116.4(9) . . ?
C28 C29 B1 122.2(8) . . ?
C30 C29 B1 121.4(8) . . ?
C31 C30 C29 121.7(8) . . ?
C31 C30 H30 119.2 . . ?
C29 C30 H30 119.2 . . ?
C30 C31 C26 120.7(8) . . ?
C30 C31 H31 119.6 . . ?
C26 C31 H31 119.6 . . ?
O2 B1 O1 116.5(11) . . ?
O2 B1 C29 123.7(9) . . ?
O1 B1 C29 119.2(9) . . ?
B1 O1 H1 109.5 . . ?
B1 O2 H2A 109.5 . . ?
C26A C25A N4 115.1(17) . . ?
C26A C25A H25C 108.5 . . ?
N4 C25A H25C 108.5 . . ?
C26A C25A H25D 108.5 . . ?
N4 C25A H25D 108.5 . . ?
H25C C25A H25D 107.5 . . ?
C25A C26A C27A 129.2(18) . . ?
C25A C26A C31A 112.2(17) . . ?
C27A C26A C31A 118.4(5) . . ?
C28A C27A C26A 119.2(5) . . ?
C28A C27A H27A 120.4 . . ?
C26A C27A H27A 120.4 . . ?
C27A C28A C29A 122.2(6) . . ?
C27A C28A H28A 118.9 . . ?
C29A C28A H28A 118.9 . . ?
C30A C29A C28A 119.4(5) . . ?
C30A C29A H29A 120.3 . . ?
C28A C29A H29A 120.3 . . ?
C29A C30A C31A 119.4(5) . . ?
C29A C30A H30A 120.3 . . ?
C31A C30A H30A 120.3 . . ?
C30A C31A C26A 121.1(5) . . ?
C30A C31A H31A 119.4 . . ?
C26A C31A H31A 119.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 -0.3(8) . . . . ?
Zn1 N1 C1 C2 -179.3(4) . . . . ?
C5 N1 C1 C6 178.8(5) . . . . ?
Zn1 N1 C1 C6 -0.1(6) . . . . ?
N1 C1 C2 C3 1.1(8) . . . . ?
C6 C1 C2 C3 -177.9(5) . . . . ?
C1 C2 C3 C4 -1.1(8) . . . . ?
C1 C2 C3 C16 179.0(5) . . . . ?
C2 C3 C4 C5 0.4(8) . . . . ?
C16 C3 C4 C5 -179.7(5) . . . . ?
C1 N1 C5 C4 -0.5(8) . . . . ?
Zn1 N1 C5 C4 178.5(4) . . . . ?
C1 N1 C5 C11 179.4(5) . . . . ?
Zn1 N1 C5 C11 -1.7(6) . . . . ?
C3 C4 C5 N1 0.4(8) . . . . ?
C3 C4 C5 C11 -179.4(5) . . . . ?
C10 N2 C6 C7 1.1(8) . . . . ?
Zn1 N2 C6 C7 179.6(4) . . . . ?
C10 N2 C6 C1 -177.8(5) . . . . ?
Zn1 N2 C6 C1 0.6(6) . . . . ?
N1 C1 C6 N2 -0.3(7) . . . . ?
C2 C1 C6 N2 178.8(5) . . . . ?
N1 C1 C6 C7 -179.3(5) . . . . ?
C2 C1 C6 C7 -0.2(9) . . . . ?
N2 C6 C7 C8 -1.0(9) . . . . ?
C1 C6 C7 C8 177.9(5) . . . . ?
C6 C7 C8 C9 0.5(9) . . . . ?
C7 C8 C9 C10 -0.2(9) . . . . ?
C6 N2 C10 C9 -0.7(9) . . . . ?
Zn1 N2 C10 C9 -179.0(5) . . . . ?
C8 C9 C10 N2 0.3(9) . . . . ?
C15 N3 C11 C12 -1.8(8) . . . . ?
Zn1 N3 C11 C12 178.1(4) . . . . ?
C15 N3 C11 C5 177.9(5) . . . . ?
Zn1 N3 C11 C5 -2.2(6) . . . . ?
N1 C5 C11 N3 2.5(7) . . . . ?
C4 C5 C11 N3 -177.6(5) . . . . ?
N1 C5 C11 C12 -177.8(5) . . . . ?
C4 C5 C11 C12 2.1(9) . . . . ?
N3 C11 C12 C13 1.4(9) . . . . ?
C5 C11 C12 C13 -178.2(5) . . . . ?
C11 C12 C13 C14 -0.3(9) . . . . ?
C12 C13 C14 C15 -0.4(9) . . . . ?
C11 N3 C15 C14 1.1(9) . . . . ?
Zn1 N3 C15 C14 -178.9(4) . . . . ?
C13 C14 C15 N3 0.0(9) . . . . ?
C2 C3 C16 C24 -107.2(7) . . . . ?
C4 C3 C16 C24 72.9(8) . . . . ?
C2 C3 C16 C17 68.7(8) . . . . ?
C4 C3 C16 C17 -111.2(7) . . . . ?
C24 C16 C17 C18 -178.3(6) . . . . ?
C3 C16 C17 C18 5.8(9) . . . . ?
C24 C16 C17 C22 1.6(9) . . . . ?
C3 C16 C17 C22 -174.3(6) . . . . ?
C16 C17 C18 C19 -178.3(6) . . . . ?
C22 C17 C18 C19 1.8(9) . . . . ?
C17 C18 C19 C20 -1.2(11) . . . . ?
C18 C19 C20 C21 -0.4(12) . . . . ?
C19 C20 C21 C22 1.5(11) . . . . ?
C20 C21 C22 C23 178.6(7) . . . . ?
C20 C21 C22 C17 -0.9(10) . . . . ?
C18 C17 C22 C21 -0.7(9) . . . . ?
C16 C17 C22 C21 179.4(6) . . . . ?
C18 C17 C22 C23 179.7(6) . . . . ?
C16 C17 C22 C23 -0.2(9) . . . . ?
C24 N4 C23 C22 -0.3(10) . . . . ?
C25A N4 C23 C22 169.6(18) . . . . ?
C25 N4 C23 C22 -178.6(7) . . . . ?
C21 C22 C23 N4 180.0(6) . . . . ?
C17 C22 C23 N4 -0.5(10) . . . . ?
C17 C16 C24 N4 -2.3(10) . . . . ?
C3 C16 C24 N4 173.5(6) . . . . ?
C23 N4 C24 C16 1.7(11) . . . . ?
C25A N4 C24 C16 -168.3(18) . . . . ?
C25 N4 C24 C16 -179.9(7) . . . . ?
C23 N4 C25 C26 77.1(10) . . . . ?
C24 N4 C25 C26 -101.4(9) . . . . ?
N4 C25 C26 C31 79.7(10) . . . . ?
N4 C25 C26 C27 -100.6(10) . . . . ?
C31 C26 C27 C28 -0.8(13) . . . . ?
C25 C26 C27 C28 179.6(8) . . . . ?
C26 C27 C28 C29 0.0(14) . . . . ?
C27 C28 C29 C30 0.0(14) . . . . ?
C27 C28 C29 B1 -178.7(9) . . . . ?
C28 C29 C30 C31 0.9(14) . . . . ?
B1 C29 C30 C31 179.6(9) . . . . ?
C29 C30 C31 C26 -1.7(13) . . . . ?
C27 C26 C31 C30 1.6(13) . . . . ?
C25 C26 C31 C30 -178.7(8) . . . . ?
C28 C29 B1 O2 3.5(17) . . . . ?
C30 C29 B1 O2 -175.2(10) . . . . ?
C28 C29 B1 O1 174.0(9) . . . . ?
C30 C29 B1 O1 -4.7(16) . . . . ?
C23 N4 C25A C26A 21(3) . . . . ?
C24 N4 C25A C26A -168.3(18) . . . . ?
N4 C25A C26A C27A 88(4) . . . . ?
N4 C25A C26A C31A -98(3) . . . . ?
C25A C26A C27A C28A 176(3) . . . . ?
C31A C26A C27A C28A 2(4) . . . . ?
C26A C27A C28A C29A -6(3) . . . . ?
C27A C28A C29A C30A 5(3) . . . . ?
C28A C29A C30A C31A -2(4) . . . . ?
C29A C30A C31A C26A -1(5) . . . . ?
C25A C26A C31A C30A -174(3) . . . . ?
C27A C26A C31A C30A 1(5) . . . . ?

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
O1 H1 Br3 0.84 2.61 3.269(8) 136.7 .
O2 H2A Br3 0.84 2.45 3.230(8) 153.9 .

_refine_diff_density_max         2.912
_refine_diff_density_min         -1.034
_refine_diff_density_rms         0.195


_exptl_crystal_preparation       
'Luminescent,artifictial receptors for dopamine'
####################################################################### 
# 
# 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_cu_246DGA18_0m
_audit_block_doi                 10.5517/ccdc.csd.cc26l1ql
_database_code_depnum_ccdc_archive 'CCDC 2043139'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D0DT04228E 2021
loop_
_audit_author_name
_audit_author_address
'Diego Martinez Otero'
;UNAM
Mexico
;
_audit_update_record             
;
2020-11-08 deposited with the CCDC.	2021-07-22 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         'C31 H23 Br2 N4 Zn, C2 H6 Br3 O S Zn'
_chemical_formula_sum            'C33 H29 Br5 N4 O S Zn2'
_chemical_formula_weight         1059.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.8967(3)
_cell_length_b                   13.6816(3)
_cell_length_c                   22.4595(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.2926(10)
_cell_angle_gamma                90
_cell_volume                     3617.42(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9139
_cell_measurement_theta_min      3.79
_cell_measurement_theta_max      71.57

_exptl_crystal_description       Prism
_exptl_crystal_colour            bronze
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.946
_exptl_crystal_F_000             2056
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.176
_exptl_crystal_size_mid          0.171
_exptl_crystal_size_min          0.101
_exptl_absorpt_coefficient_mu    8.905
_shelx_estimated_absorpt_T_min   0.303
_shelx_estimated_absorpt_T_max   0.467
_exptl_absorpt_correction_type   Multi_scan
_exptl_absorpt_correction_T_min  0.5314
_exptl_absorpt_correction_T_max  0.7535
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec ImuS'
_diffrn_radiation_monochromator  mirrors
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27608
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.794
_diffrn_reflns_theta_max         69.122
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6740
_reflns_number_gt                6507
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_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)+(0.0592P)²+18.6018P] 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         6740
_refine_ls_number_parameters     607
_refine_ls_number_restraints     786
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0446
_refine_ls_wR_factor_ref         0.1175
_refine_ls_wR_factor_gt          0.1166
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.55863(4) 0.67805(4) 0.35677(2) 0.02842(13) Uani 1 1 d . . . . .
Br2 Br 0.32465(5) 0.51025(5) 0.25096(2) 0.04327(16) Uani 1 1 d . . . . .
Zn1 Zn 0.47376(5) 0.52113(4) 0.33553(2) 0.02162(14) Uani 1 1 d . . . . .
N1 N 0.5224(3) 0.4022(3) 0.39246(15) 0.0195(7) Uani 1 1 d . . . . .
N2 N 0.6060(3) 0.4457(3) 0.29458(15) 0.0228(7) Uani 1 1 d . . . . .
N3 N 0.3549(3) 0.5203(3) 0.40267(16) 0.0227(7) Uani 1 1 d . . . . .
N4 N 0.8253(3) 0.1216(3) 0.57434(17) 0.0273(8) Uani 1 1 d . . . . .
C1 C 0.6085(4) 0.3458(3) 0.38151(18) 0.0204(8) Uani 1 1 d . . . . .
C2 C 0.6518(3) 0.2732(3) 0.42191(18) 0.0208(8) Uani 1 1 d . . . . .
H2 H 0.711979 0.232167 0.413406 0.025 Uiso 1 1 calc R U . . .
C3 C 0.6052(4) 0.2617(3) 0.47519(18) 0.0212(8) Uani 1 1 d . . . . .
C4 C 0.5163(4) 0.3215(3) 0.48595(18) 0.0211(8) Uani 1 1 d . . . . .
H4 H 0.484198 0.315658 0.522144 0.025 Uiso 1 1 calc R U . . .
C5 C 0.4753(3) 0.3897(3) 0.44286(18) 0.0194(8) Uani 1 1 d . . . . .
C6 C 0.6495(4) 0.3652(3) 0.32321(18) 0.0225(9) Uani 1 1 d . . . . .
C7 C 0.7240(4) 0.3037(4) 0.2993(2) 0.0274(9) Uani 1 1 d . . . . .
H7 H 0.754132 0.247381 0.320703 0.033 Uiso 1 1 calc R U . . .
C8 C 0.7535(4) 0.3264(4) 0.2433(2) 0.0315(10) Uani 1 1 d . . . . .
H8 H 0.802604 0.284675 0.225117 0.038 Uiso 1 1 calc R U . . .
C9 C 0.7108(4) 0.4100(4) 0.2145(2) 0.0310(10) Uani 1 1 d . . . . .
H9 H 0.731824 0.427516 0.176690 0.037 Uiso 1 1 calc R U . . .
C10 C 0.6370(4) 0.4682(4) 0.2409(2) 0.0291(10) Uani 1 1 d . . . . .
H10 H 0.607328 0.525696 0.220682 0.035 Uiso 1 1 calc R U . . .
C11 C 0.3744(4) 0.4526(3) 0.44653(18) 0.0204(8) Uani 1 1 d . . . . .
C12 C 0.3024(4) 0.4383(3) 0.4890(2) 0.0256(9) Uani 1 1 d . . . . .
H12 H 0.319600 0.391346 0.520136 0.031 Uiso 1 1 calc R U . . .
C13 C 0.2046(4) 0.4944(4) 0.4848(2) 0.0296(10) Uani 1 1 d . . . . .
H13 H 0.152543 0.485629 0.512684 0.036 Uiso 1 1 calc R U . . .
C14 C 0.1838(4) 0.5632(4) 0.4396(2) 0.0307(10) Uani 1 1 d . . . . .
H14 H 0.117415 0.602533 0.436108 0.037 Uiso 1 1 calc R U . . .
C15 C 0.2603(4) 0.5740(4) 0.3998(2) 0.0284(10) Uani 1 1 d . . . . .
H15 H 0.245426 0.621629 0.368899 0.034 Uiso 1 1 calc R U . . .
C16 C 0.6558(4) 0.1884(3) 0.51995(18) 0.0215(8) Uani 1 1 d . . . . .
C17 C 0.5886(4) 0.1207(3) 0.54884(18) 0.0229(9) Uani 1 1 d . . . . .
C18 C 0.4691(4) 0.1133(3) 0.5369(2) 0.0255(9) Uani 1 1 d . . . . .
H18 H 0.427595 0.154889 0.507765 0.031 Uiso 1 1 calc R U . . .
C19 C 0.4125(4) 0.0460(4) 0.5672(2) 0.0313(10) Uani 1 1 d . . . . .
H19 H 0.332027 0.041911 0.558825 0.038 Uiso 1 1 calc R U . . .
C20 C 0.4719(5) -0.0166(4) 0.6103(2) 0.0374(12) Uani 1 1 d . . . . .
H20 H 0.431326 -0.061517 0.631425 0.045 Uiso 1 1 calc R U . . .
C21 C 0.5868(5) -0.0132(4) 0.6219(2) 0.0342(11) Uani 1 1 d . . . . .
H21 H 0.626615 -0.056404 0.650618 0.041 Uiso 1 1 calc R U . . .
C22 C 0.6479(4) 0.0550(3) 0.59113(19) 0.0273(10) Uani 1 1 d . . . . .
C23 C 0.7672(4) 0.0586(3) 0.6019(2) 0.0297(10) Uani 1 1 d . . . . .
H23 H 0.807015 0.014169 0.629835 0.036 Uiso 1 1 calc R U . . .
C24 C 0.7714(4) 0.1869(3) 0.5337(2) 0.0254(9) Uani 1 1 d . . . . .
H24 H 0.815293 0.232010 0.514591 0.030 Uiso 1 1 calc R U . . .
C25 C 0.9516(4) 0.1269(4) 0.5877(2) 0.0347(11) Uani 1 1 d . . . . .
H25A H 0.983762 0.127359 0.549410 0.042 Uiso 1 1 calc R U . . .
H25B H 0.980602 0.068170 0.610659 0.042 Uiso 1 1 calc R U . . .
C26 C 0.9902(3) 0.2169(4) 0.62332(19) 0.0319(10) Uani 1 1 d D . . . .
C27 C 0.9478(18) 0.2446(15) 0.6757(7) 0.0390(11) Uani 0.50(4) 1 d D U P A 1
H27 H 0.892377 0.206031 0.691339 0.047 Uiso 0.50(4) 1 calc R U P A 1
C28 C 0.9892(13) 0.3300(13) 0.7044(8) 0.0393(10) Uani 0.50(4) 1 d D U P A 1
H28 H 0.957531 0.353340 0.738186 0.047 Uiso 0.50(4) 1 calc R U P A 1
C29 C 1.0763(14) 0.3813(10) 0.6838(10) 0.0393(10) Uani 0.50(4) 1 d D U P A 1
H29 H 1.107183 0.437324 0.705179 0.047 Uiso 0.50(4) 1 calc R U P A 1
C30 C 1.1185(12) 0.3519(11) 0.6329(10) 0.0390(11) Uani 0.50(4) 1 d D U P A 1
H30 H 1.177922 0.388183 0.619190 0.047 Uiso 0.50(4) 1 calc R U P A 1
C31 C 1.0757(12) 0.2703(12) 0.6014(8) 0.0388(11) Uani 0.50(4) 1 d D U P A 1
H31 H 1.103539 0.250856 0.565647 0.047 Uiso 0.50(4) 1 calc R U P A 1
C27A C 0.9431(18) 0.2356(15) 0.6757(7) 0.0390(11) Uani 0.50(4) 1 d D U P A 2
H27A H 0.884137 0.194108 0.685174 0.047 Uiso 0.50(4) 1 calc R U P A 2
C28A C 0.9788(13) 0.3124(13) 0.7148(8) 0.0394(10) Uani 0.50(4) 1 d D U P A 2
H28A H 0.947569 0.320738 0.751071 0.047 Uiso 0.50(4) 1 calc R U P A 2
C29A C 1.0606(14) 0.3764(10) 0.6998(10) 0.0393(10) Uani 0.50(4) 1 d D U P A 2
H29A H 1.082581 0.431243 0.724700 0.047 Uiso 0.50(4) 1 calc R U P A 2
C30A C 1.1101(13) 0.3604(11) 0.6489(10) 0.0390(11) Uani 0.50(4) 1 d D U P A 2
H30A H 1.167624 0.403284 0.639231 0.047 Uiso 0.50(4) 1 calc R U P A 2
C31A C 1.0756(11) 0.2813(11) 0.6117(8) 0.0389(11) Uani 0.50(4) 1 d D U P A 2
H31A H 1.111503 0.270752 0.577078 0.047 Uiso 0.50(4) 1 calc R U P A 2
Zn2 Zn 0.00880(8) 0.19879(8) 0.40424(4) 0.0258(2) Uani 0.7616 1 d D U P B 1
Br3 Br -0.05112(13) 0.35752(10) 0.42784(7) 0.0339(3) Uani 0.7616 1 d D U P B 1
Br4 Br 0.18064(9) 0.15036(10) 0.46450(5) 0.0411(3) Uani 0.7616 1 d D U P B 1
Br5 Br -0.14022(11) 0.08271(11) 0.40790(7) 0.0249(2) Uani 0.7616 1 d D U P B 1
S1 S 0.11334(14) 0.25765(12) 0.28497(7) 0.0359(3) Uani 0.7616 1 d D U P B 1
O1 O 0.0344(3) 0.1987(3) 0.31792(16) 0.0340(4) Uani 0.7616 1 d D U P B 1
C32 C 0.0507(4) 0.3757(3) 0.2723(3) 0.0373(6) Uani 0.7616 1 d D U P B 1
H32A H -0.017651 0.370780 0.242385 0.056 Uiso 0.7616 1 calc R U P B 1
H32B H 0.105175 0.420025 0.257470 0.056 Uiso 0.7616 1 calc R U P B 1
H32C H 0.030317 0.401137 0.310105 0.056 Uiso 0.7616 1 calc R U P B 1
C33 C 0.2305(4) 0.2928(4) 0.3395(2) 0.0376(7) Uani 0.7616 1 d D U P B 1
H33A H 0.283804 0.332013 0.320024 0.056 Uiso 0.7616 1 calc R U P B 1
H33B H 0.269195 0.234216 0.357240 0.056 Uiso 0.7616 1 calc R U P B 1
H33C H 0.202953 0.331507 0.371128 0.056 Uiso 0.7616 1 calc R U P B 1
Zn2A Zn 0.0161(3) 0.2191(3) 0.39812(17) 0.0301(4) Uani 0.1587 1 d D U P C 2
Br3A Br -0.0497(5) 0.3639(4) 0.4397(3) 0.0329(9) Uani 0.1587 1 d D U P C 2
Br4A Br 0.2071(3) 0.1807(3) 0.4377(2) 0.0441(7) Uani 0.1587 1 d D U P C 2
Br5A Br -0.1102(4) 0.0861(5) 0.4077(3) 0.0275(8) Uani 0.1587 1 d D U P C 2
S1A S 0.0588(6) 0.3161(5) 0.2731(2) 0.0355(4) Uani 0.1587 1 d D U P C 2
O1A O 0.0075(6) 0.2389(5) 0.3090(2) 0.0347(4) Uani 0.1587 1 d D U P C 2
C32A C 0.1061(15) 0.4124(7) 0.3241(4) 0.0363(8) Uani 0.1587 1 d D U P C 2
H32D H 0.140184 0.464399 0.302606 0.054 Uiso 0.1587 1 calc R U P C 2
H32E H 0.041336 0.438758 0.341408 0.054 Uiso 0.1587 1 calc R U P C 2
H32F H 0.162750 0.386999 0.356427 0.054 Uiso 0.1587 1 calc R U P C 2
C33A C 0.1953(8) 0.2721(11) 0.2617(8) 0.0362(6) Uani 0.1587 1 d D U P C 2
H33D H 0.231887 0.320060 0.238436 0.054 Uiso 0.1587 1 calc R U P C 2
H33E H 0.242236 0.261879 0.300803 0.054 Uiso 0.1587 1 calc R U P C 2
H33F H 0.186648 0.210032 0.239717 0.054 Uiso 0.1587 1 calc R U P C 2
Zn2B Zn 0.0101(6) 0.2126(6) 0.4113(3) 0.0277(5) Uani 0.0797 1 d D U P D 3
Br3B Br -0.0679(9) 0.3587(6) 0.4446(5) 0.0347(9) Uani 0.0797 1 d D U P D 3
Br4B Br 0.1754(9) 0.1602(10) 0.4756(5) 0.0423(9) Uani 0.0797 1 d D U P D 3
Br5B Br -0.1311(9) 0.0875(7) 0.3953(5) 0.0259(9) Uani 0.0797 1 d D U P D 3
S1B S 0.1227(9) 0.3179(8) 0.3065(4) 0.0352(4) Uani 0.0797 1 d D U P D 3
O1B O 0.0529(9) 0.2377(8) 0.3295(3) 0.0330(3) Uani 0.0797 1 d D U P D 3
C32B C 0.091(2) 0.3161(18) 0.2264(4) 0.0360(6) Uani 0.0797 1 d D U P D 3
H32G H 0.134485 0.367208 0.209507 0.054 Uiso 0.0797 1 calc R U P D 3
H32H H 0.110964 0.252158 0.211360 0.054 Uiso 0.0797 1 calc R U P D 3
H32I H 0.009456 0.327908 0.214419 0.054 Uiso 0.0797 1 calc R U P D 3
C33B C 0.2647(8) 0.273(2) 0.3124(12) 0.0362(7) Uani 0.0797 1 d D U P D 3
H33G H 0.313326 0.322965 0.297958 0.054 Uiso 0.0797 1 calc R U P D 3
H33H H 0.292859 0.257803 0.354587 0.054 Uiso 0.0797 1 calc R U P D 3
H33I H 0.265983 0.213808 0.288033 0.054 Uiso 0.0797 1 calc R U P D 3


_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 2.3910(7) . ?
Br2 Zn1 2.4093(7) . ?
Zn1 N1 2.099(4) . ?
Zn1 N2 2.192(4) . ?
Zn1 N3 2.211(4) . ?
N1 C1 1.334(6) . ?
N1 C5 1.345(5) . ?
N2 C6 1.341(6) . ?
N2 C10 1.346(6) . ?
N3 C15 1.337(6) . ?
N3 C11 1.348(6) . ?
N4 C23 1.313(7) . ?
N4 C24 1.369(6) . ?
N4 C25 1.490(6) . ?
C1 C2 1.393(6) . ?
C1 C6 1.486(6) . ?
C2 C3 1.398(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.386(6) . ?
C3 C16 1.484(6) . ?
C4 C5 1.382(6) . ?
C4 H4 0.9500 . ?
C5 C11 1.488(6) . ?
C6 C7 1.385(6) . ?
C7 C8 1.390(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.375(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.382(7) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.385(6) . ?
C12 C13 1.386(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.380(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.373(7) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C24 1.366(6) . ?
C16 C17 1.438(6) . ?
C17 C18 1.412(6) . ?
C17 C22 1.419(6) . ?
C18 C19 1.377(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.405(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.355(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.421(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.406(7) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.504(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.398(4) . ?
C26 C31 1.398(4) . ?
C26 C27A 1.398(4) . ?
C26 C31A 1.398(4) . ?
C27 C28 1.390(11) . ?
C27 H27 0.9500 . ?
C28 C29 1.384(11) . ?
C28 H28 0.9500 . ?
C29 C30 1.375(11) . ?
C29 H29 0.9500 . ?
C30 C31 1.379(11) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C27A C28A 1.396(11) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.385(11) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.376(11) . ?
C29A H29A 0.9500 . ?
C30A C31A 1.393(11) . ?
C30A H30A 0.9500 . ?
C31A H31A 0.9500 . ?
Zn2 O1 2.005(4) . ?
Zn2 Br3 2.3694(11) . ?
Zn2 Br4 2.3774(10) . ?
Zn2 Br5 2.3905(11) . ?
S1 O1 1.510(4) . ?
S1 C33 1.784(3) . ?
S1 C32 1.784(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
Zn2A O1A 2.007(4) . ?
Zn2A Br3A 2.3699(13) . ?
Zn2A Br4A 2.3766(12) . ?
Zn2A Br5A 2.3893(13) . ?
S1A O1A 1.511(4) . ?
S1A C32A 1.784(3) . ?
S1A C33A 1.784(3) . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?
Zn2B O1B 2.007(4) . ?
Zn2B Br3B 2.3698(13) . ?
Zn2B Br4B 2.3769(13) . ?
Zn2B Br5B 2.3894(14) . ?
S1B O1B 1.511(4) . ?
S1B C32B 1.784(3) . ?
S1B C33B 1.784(3) . ?
C32B H32G 0.9800 . ?
C32B H32H 0.9800 . ?
C32B H32I 0.9800 . ?
C33B H33G 0.9800 . ?
C33B H33H 0.9800 . ?
C33B H33I 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Zn1 N2 74.86(14) . . ?
N1 Zn1 N3 74.22(13) . . ?
N2 Zn1 N3 148.46(14) . . ?
N1 Zn1 Br1 120.22(10) . . ?
N2 Zn1 Br1 101.46(10) . . ?
N3 Zn1 Br1 99.30(10) . . ?
N1 Zn1 Br2 122.63(10) . . ?
N2 Zn1 Br2 97.56(10) . . ?
N3 Zn1 Br2 93.82(10) . . ?
Br1 Zn1 Br2 117.03(3) . . ?
C1 N1 C5 120.5(4) . . ?
C1 N1 Zn1 119.2(3) . . ?
C5 N1 Zn1 119.9(3) . . ?
C6 N2 C10 118.7(4) . . ?
C6 N2 Zn1 115.9(3) . . ?
C10 N2 Zn1 125.0(3) . . ?
C15 N3 C11 117.9(4) . . ?
C15 N3 Zn1 125.5(3) . . ?
C11 N3 Zn1 116.2(3) . . ?
C23 N4 C24 120.9(4) . . ?
C23 N4 C25 121.4(4) . . ?
C24 N4 C25 117.6(4) . . ?
N1 C1 C2 120.9(4) . . ?
N1 C1 C6 114.7(4) . . ?
C2 C1 C6 124.4(4) . . ?
C1 C2 C3 118.8(4) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C4 C3 C2 119.3(4) . . ?
C4 C3 C16 121.7(4) . . ?
C2 C3 C16 118.9(4) . . ?
C5 C4 C3 118.6(4) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
N1 C5 C4 121.8(4) . . ?
N1 C5 C11 114.3(4) . . ?
C4 C5 C11 123.9(4) . . ?
N2 C6 C7 122.5(4) . . ?
N2 C6 C1 114.6(4) . . ?
C7 C6 C1 122.8(4) . . ?
C6 C7 C8 118.3(5) . . ?
C6 C7 H7 120.9 . . ?
C8 C7 H7 120.9 . . ?
C9 C8 C7 119.2(4) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C8 C9 C10 119.5(4) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
N2 C10 C9 121.7(5) . . ?
N2 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
N3 C11 C12 122.8(4) . . ?
N3 C11 C5 114.3(4) . . ?
C12 C11 C5 122.7(4) . . ?
C11 C12 C13 118.1(4) . . ?
C11 C12 H12 120.9 . . ?
C13 C12 H12 120.9 . . ?
C14 C13 C12 119.2(4) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C15 C14 C13 119.2(4) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
N3 C15 C14 122.8(4) . . ?
N3 C15 H15 118.6 . . ?
C14 C15 H15 118.6 . . ?
C24 C16 C17 119.7(4) . . ?
C24 C16 C3 117.4(4) . . ?
C17 C16 C3 123.0(4) . . ?
C18 C17 C22 118.1(4) . . ?
C18 C17 C16 124.8(4) . . ?
C22 C17 C16 117.1(4) . . ?
C19 C18 C17 120.3(4) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 121.0(5) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C21 C20 C19 120.3(5) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C22 120.1(5) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C23 C22 C17 119.0(4) . . ?
C23 C22 C21 120.9(4) . . ?
C17 C22 C21 120.1(5) . . ?
N4 C23 C22 121.9(4) . . ?
N4 C23 H23 119.0 . . ?
C22 C23 H23 119.0 . . ?
C16 C24 N4 121.4(4) . . ?
C16 C24 H24 119.3 . . ?
N4 C24 H24 119.3 . . ?
N4 C25 C26 111.6(4) . . ?
N4 C25 H25A 109.3 . . ?
C26 C25 H25A 109.3 . . ?
N4 C25 H25B 109.3 . . ?
C26 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
C27 C26 C31 121.6(9) . . ?
C27A C26 C31A 115.6(9) . . ?
C27 C26 C25 123.4(8) . . ?
C31 C26 C25 115.0(8) . . ?
C27A C26 C25 118.0(7) . . ?
C31A C26 C25 126.2(8) . . ?
C28 C27 C26 118.1(10) . . ?
C28 C27 H27 121.0 . . ?
C26 C27 H27 121.0 . . ?
C29 C28 C27 120.3(11) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C30 C29 C28 120.7(10) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C29 C30 C31 120.7(10) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C30 C31 C26 118.5(9) . . ?
C30 C31 H31 120.8 . . ?
C26 C31 H31 120.8 . . ?
C28A C27A C26 123.0(11) . . ?
C28A C27A H27A 118.5 . . ?
C26 C27A H27A 118.5 . . ?
C29A C28A C27A 118.9(11) . . ?
C29A C28A H28A 120.5 . . ?
C27A C28A H28A 120.5 . . ?
C30A C29A C28A 120.1(10) . . ?
C30A C29A H29A 120.0 . . ?
C28A C29A H29A 120.0 . . ?
C29A C30A C31A 119.8(10) . . ?
C29A C30A H30A 120.1 . . ?
C31A C30A H30A 120.1 . . ?
C30A C31A C26 122.4(9) . . ?
C30A C31A H31A 118.8 . . ?
C26 C31A H31A 118.8 . . ?
O1 Zn2 Br3 108.02(12) . . ?
O1 Zn2 Br4 108.20(11) . . ?
Br3 Zn2 Br4 112.94(4) . . ?
O1 Zn2 Br5 104.45(11) . . ?
Br3 Zn2 Br5 110.65(4) . . ?
Br4 Zn2 Br5 112.11(4) . . ?
O1 S1 C33 106.71(19) . . ?
O1 S1 C32 106.66(19) . . ?
C33 S1 C32 97.6(2) . . ?
S1 O1 Zn2 131.7(2) . . ?
S1 C32 H32A 109.5 . . ?
S1 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
S1 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
S1 C33 H33A 109.5 . . ?
S1 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
S1 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O1A Zn2A Br3A 107.92(13) . . ?
O1A Zn2A Br4A 108.15(12) . . ?
Br3A Zn2A Br4A 112.95(6) . . ?
O1A Zn2A Br5A 104.46(12) . . ?
Br3A Zn2A Br5A 110.68(6) . . ?
Br4A Zn2A Br5A 112.20(7) . . ?
O1A S1A C32A 106.6(2) . . ?
O1A S1A C33A 106.6(2) . . ?
C32A S1A C33A 97.6(3) . . ?
S1A O1A Zn2A 131.4(3) . . ?
S1A C32A H32D 109.5 . . ?
S1A C32A H32E 109.5 . . ?
H32D C32A H32E 109.5 . . ?
S1A C32A H32F 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
S1A C33A H33D 109.5 . . ?
S1A C33A H33E 109.5 . . ?
H33D C33A H33E 109.5 . . ?
S1A C33A H33F 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
O1B Zn2B Br3B 107.93(13) . . ?
O1B Zn2B Br4B 108.15(12) . . ?
Br3B Zn2B Br4B 112.95(6) . . ?
O1B Zn2B Br5B 104.47(12) . . ?
Br3B Zn2B Br5B 110.69(6) . . ?
Br4B Zn2B Br5B 112.18(7) . . ?
O1B S1B C32B 106.6(2) . . ?
O1B S1B C33B 106.6(2) . . ?
C32B S1B C33B 97.6(3) . . ?
S1B O1B Zn2B 131.4(3) . . ?
S1B C32B H32G 109.5 . . ?
S1B C32B H32H 109.5 . . ?
H32G C32B H32H 109.5 . . ?
S1B C32B H32I 109.5 . . ?
H32G C32B H32I 109.5 . . ?
H32H C32B H32I 109.5 . . ?
S1B C33B H33G 109.5 . . ?
S1B C33B H33H 109.5 . . ?
H33G C33B H33H 109.5 . . ?
S1B C33B H33I 109.5 . . ?
H33G C33B H33I 109.5 . . ?
H33H C33B H33I 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 -0.2(6) . . . . ?
Zn1 N1 C1 C2 172.6(3) . . . . ?
C5 N1 C1 C6 177.9(4) . . . . ?
Zn1 N1 C1 C6 -9.3(5) . . . . ?
N1 C1 C2 C3 -1.6(6) . . . . ?
C6 C1 C2 C3 -179.5(4) . . . . ?
C1 C2 C3 C4 1.1(6) . . . . ?
C1 C2 C3 C16 -176.4(4) . . . . ?
C2 C3 C4 C5 1.0(6) . . . . ?
C16 C3 C4 C5 178.4(4) . . . . ?
C1 N1 C5 C4 2.5(6) . . . . ?
Zn1 N1 C5 C4 -170.3(3) . . . . ?
C1 N1 C5 C11 -175.4(4) . . . . ?
Zn1 N1 C5 C11 11.8(5) . . . . ?
C3 C4 C5 N1 -2.9(6) . . . . ?
C3 C4 C5 C11 174.8(4) . . . . ?
C10 N2 C6 C7 -0.9(6) . . . . ?
Zn1 N2 C6 C7 172.5(3) . . . . ?
C10 N2 C6 C1 -179.0(4) . . . . ?
Zn1 N2 C6 C1 -5.7(5) . . . . ?
N1 C1 C6 N2 9.7(5) . . . . ?
C2 C1 C6 N2 -172.3(4) . . . . ?
N1 C1 C6 C7 -168.5(4) . . . . ?
C2 C1 C6 C7 9.6(7) . . . . ?
N2 C6 C7 C8 -0.6(7) . . . . ?
C1 C6 C7 C8 177.4(4) . . . . ?
C6 C7 C8 C9 1.9(7) . . . . ?
C7 C8 C9 C10 -1.8(7) . . . . ?
C6 N2 C10 C9 0.9(7) . . . . ?
Zn1 N2 C10 C9 -171.7(4) . . . . ?
C8 C9 C10 N2 0.4(7) . . . . ?
C15 N3 C11 C12 -1.5(6) . . . . ?
Zn1 N3 C11 C12 -174.9(3) . . . . ?
C15 N3 C11 C5 174.3(4) . . . . ?
Zn1 N3 C11 C5 0.9(5) . . . . ?
N1 C5 C11 N3 -7.9(5) . . . . ?
C4 C5 C11 N3 174.3(4) . . . . ?
N1 C5 C11 C12 167.9(4) . . . . ?
C4 C5 C11 C12 -9.9(7) . . . . ?
N3 C11 C12 C13 1.9(7) . . . . ?
C5 C11 C12 C13 -173.5(4) . . . . ?
C11 C12 C13 C14 -1.3(7) . . . . ?
C12 C13 C14 C15 0.3(7) . . . . ?
C11 N3 C15 C14 0.4(7) . . . . ?
Zn1 N3 C15 C14 173.2(4) . . . . ?
C13 C14 C15 N3 0.2(8) . . . . ?
C4 C3 C16 C24 -131.2(5) . . . . ?
C2 C3 C16 C24 46.2(6) . . . . ?
C4 C3 C16 C17 48.6(6) . . . . ?
C2 C3 C16 C17 -134.0(4) . . . . ?
C24 C16 C17 C18 -177.8(4) . . . . ?
C3 C16 C17 C18 2.4(7) . . . . ?
C24 C16 C17 C22 0.3(6) . . . . ?
C3 C16 C17 C22 -179.5(4) . . . . ?
C22 C17 C18 C19 2.1(6) . . . . ?
C16 C17 C18 C19 -179.8(4) . . . . ?
C17 C18 C19 C20 -0.2(7) . . . . ?
C18 C19 C20 C21 -1.4(8) . . . . ?
C19 C20 C21 C22 1.0(8) . . . . ?
C18 C17 C22 C23 177.4(4) . . . . ?
C16 C17 C22 C23 -0.8(6) . . . . ?
C18 C17 C22 C21 -2.5(6) . . . . ?
C16 C17 C22 C21 179.3(4) . . . . ?
C20 C21 C22 C23 -179.0(5) . . . . ?
C20 C21 C22 C17 0.9(7) . . . . ?
C24 N4 C23 C22 -0.1(7) . . . . ?
C25 N4 C23 C22 177.9(4) . . . . ?
C17 C22 C23 N4 0.7(7) . . . . ?
C21 C22 C23 N4 -179.4(4) . . . . ?
C17 C16 C24 N4 0.3(7) . . . . ?
C3 C16 C24 N4 -179.9(4) . . . . ?
C23 N4 C24 C16 -0.5(7) . . . . ?
C25 N4 C24 C16 -178.5(4) . . . . ?
C23 N4 C25 C26 -107.3(5) . . . . ?
C24 N4 C25 C26 70.7(5) . . . . ?
N4 C25 C26 C27 50.3(15) . . . . ?
N4 C25 C26 C31 -131.9(9) . . . . ?
N4 C25 C26 C27A 51.7(14) . . . . ?
N4 C25 C26 C31A -133.3(10) . . . . ?
C31 C26 C27 C28 3(3) . . . . ?
C25 C26 C27 C28 -179.2(13) . . . . ?
C26 C27 C28 C29 -5(3) . . . . ?
C27 C28 C29 C30 4(2) . . . . ?
C28 C29 C30 C31 -1(2) . . . . ?
C29 C30 C31 C26 -2(2) . . . . ?
C27 C26 C31 C30 0(2) . . . . ?
C25 C26 C31 C30 -177.7(11) . . . . ?
C31A C26 C27A C28A -1(3) . . . . ?
C25 C26 C27A C28A 174.8(17) . . . . ?
C26 C27A C28A C29A 3(3) . . . . ?
C27A C28A C29A C30A -4(2) . . . . ?
C28A C29A C30A C31A 2(2) . . . . ?
C29A C30A C31A C26 1(2) . . . . ?
C27A C26 C31A C30A -1(2) . . . . ?
C25 C26 C31A C30A -176.6(11) . . . . ?
C33 S1 O1 Zn2 26.1(4) . . . . ?
C32 S1 O1 Zn2 -77.5(3) . . . . ?
C32A S1A O1A Zn2A -14.2(8) . . . . ?
C33A S1A O1A Zn2A 89.3(8) . . . . ?
C32B S1B O1B Zn2B -162.8(12) . . . . ?
C33B S1B O1B Zn2B 93.7(12) . . . . ?

_refine_diff_density_max         1.979
_refine_diff_density_min         -2.022
_refine_diff_density_rms         0.130


_exptl_crystal_preparation       Luminescent
