# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_eka20
_database_code_depnum_ccdc_archive 'CCDC 2161209'
loop_
_audit_author_name
_audit_author_address
'T.S. Sukhikh'
;Nikolaev Institure of Inorganic Chemistry
Russia
;
_audit_update_record             
;
2022-03-23 deposited with the CCDC.	2022-10-20 downloaded from the CCDC.
;
_audit_creation_date             2021-09-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H10 I2 N6 S2 Zn'
_chemical_formula_sum            'C12 H10 I2 N6 S2 Zn'
_chemical_formula_weight         621.55
_chemical_melting_point          ?
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'
I I -0.4742 1.8119 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.539(3)
_cell_length_b                   11.020(5)
_cell_length_c                   12.373(6)
_cell_angle_alpha                101.973(16)
_cell_angle_beta                 101.819(16)
_cell_angle_gamma                109.720(15)
_cell_volume                     903.5(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2454
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.78
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   0.788
_shelx_estimated_absorpt_T_min   0.562
_exptl_absorpt_coefficient_mu    5.013
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6061
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0702 before and 0.0399 after correction. The Ratio of minimum to maximum transmission is 0.8133. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.285
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8045
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.358
_diffrn_reflns_theta_max         25.358
_diffrn_reflns_theta_min         1.763
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'Bruker APEXII CCD area detector'
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_special_details          ?
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2429
_reflns_number_total             3207
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.562
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         3207
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0314
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0226P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0553
_refine_ls_wR_factor_ref         0.0609
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C16(H16), C17(H17), C25(H25), C26(H26), C27(H27)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
I1 I 0.28711(5) 0.44602(3) -0.42464(3) 0.04569(12) Uani 1 1 d . . . . .
I2 I 0.14549(5) 0.75726(3) -0.20476(3) 0.04815(12) Uani 1 1 d . . . . .
Zn1 Zn 0.12097(8) 0.51700(5) -0.27795(5) 0.03529(16) Uani 1 1 d . . . . .
S12 S -0.3278(3) 0.08390(15) -0.15440(14) 0.0676(5) Uani 1 1 d . . . . .
S22 S 0.24426(18) 0.57749(12) -0.00251(10) 0.0337(3) Uani 1 1 d . . . . .
N11 N -0.3223(7) -0.0277(4) -0.2584(4) 0.0559(13) Uani 1 1 d . . . . .
N13 N -0.2870(6) 0.2105(4) -0.2053(4) 0.0459(11) Uani 1 1 d . . . . .
N14 N -0.1858(6) 0.3873(4) -0.3443(4) 0.0400(11) Uani 1 1 d . . . . .
H14A H -0.239(7) 0.407(5) -0.287(4) 0.048 Uiso 1 1 d R . . . .
H14B H -0.222(7) 0.418(5) -0.394(5) 0.048 Uiso 1 1 d R . . . .
N21 N 0.2019(5) 0.4699(3) -0.1276(3) 0.0294(9) Uani 1 1 d . . . . .
N23 N 0.2853(5) 0.4896(4) 0.0796(3) 0.0331(9) Uani 1 1 d . . . . .
N24 N 0.3518(8) 0.2841(5) 0.1687(4) 0.0489(13) Uani 1 1 d . . . . .
H24A H 0.355(8) 0.350(5) 0.212(5) 0.059 Uiso 1 1 d R . . . .
H24B H 0.366(8) 0.228(5) 0.196(5) 0.059 Uiso 1 1 d R . . . .
C11 C -0.2856(7) 0.0308(5) -0.3398(4) 0.0393(13) Uani 1 1 d . . . . .
C12 C -0.2652(7) 0.1680(5) -0.3085(4) 0.0318(11) Uani 1 1 d . . . . .
C14 C -0.2249(7) 0.2474(5) -0.3836(4) 0.0351(12) Uani 1 1 d . . . . .
C15 C -0.2122(7) 0.1876(5) -0.4872(4) 0.0481(14) Uani 1 1 d . . . . .
H15 H -0.189829 0.236966 -0.539161 0.058 Uiso 1 1 calc R . . . .
C16 C -0.2324(8) 0.0504(6) -0.5187(5) 0.0585(17) Uani 1 1 d . . . . .
H16 H -0.222654 0.013015 -0.590757 0.070 Uiso 1 1 calc R . . . .
C17 C -0.2650(7) -0.0267(5) -0.4480(5) 0.0514(15) Uani 1 1 d . . . . .
H17 H -0.273862 -0.115069 -0.469252 0.062 Uiso 1 1 calc R . . . .
C21 C 0.2217(6) 0.3582(4) -0.1079(4) 0.0302(11) Uani 1 1 d . . . . .
C22 C 0.2678(6) 0.3712(4) 0.0113(4) 0.0279(11) Uani 1 1 d . . . . .
C24 C 0.2958(7) 0.2649(5) 0.0541(4) 0.0362(12) Uani 1 1 d . . . . .
C25 C 0.2650(8) 0.1495(5) -0.0304(5) 0.0502(15) Uani 1 1 d . . . . .
H25 H 0.275884 0.076107 -0.008152 0.060 Uiso 1 1 calc R . . . .
C26 C 0.2183(8) 0.1396(5) -0.1478(5) 0.0520(15) Uani 1 1 d . . . . .
H26 H 0.200752 0.059523 -0.200160 0.062 Uiso 1 1 calc R . . . .
C27 C 0.1967(7) 0.2397(5) -0.1906(4) 0.0399(13) Uani 1 1 d . . . . .
H27 H 0.167322 0.230560 -0.269341 0.048 Uiso 1 1 calc R . . . .


_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
I1 Zn1 2.5453(10) . ?
I2 Zn1 2.5437(13) . ?
Zn1 N14 2.138(5) . ?
Zn1 N21 2.062(4) . ?
S12 N11 1.604(5) . ?
S12 N13 1.610(4) . ?
S22 N21 1.638(4) . ?
S22 N23 1.597(4) . ?
N11 C11 1.330(7) . ?
N13 C12 1.329(6) . ?
N14 H14A 0.90(5) . ?
N14 H14B 0.81(5) . ?
N14 C14 1.423(6) . ?
N21 C21 1.353(5) . ?
N23 C22 1.347(5) . ?
N24 H24A 0.79(5) . ?
N24 H24B 0.79(6) . ?
N24 C24 1.343(7) . ?
C11 C12 1.427(6) . ?
C11 C17 1.420(7) . ?
C12 C14 1.412(7) . ?
C14 C15 1.353(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.427(8) . ?
C16 H16 0.9300 . ?
C16 C17 1.342(8) . ?
C17 H17 0.9300 . ?
C21 C22 1.408(6) . ?
C21 C27 1.410(6) . ?
C22 C24 1.440(6) . ?
C24 C25 1.384(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.395(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.361(7) . ?
C27 H27 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
I2 Zn1 I1 123.49(3) . . ?
N14 Zn1 I1 107.27(13) . . ?
N14 Zn1 I2 107.35(12) . . ?
N21 Zn1 I1 112.03(10) . . ?
N21 Zn1 I2 103.21(10) . . ?
N21 Zn1 N14 101.24(16) . . ?
N11 S12 N13 100.9(2) . . ?
N23 S22 N21 98.77(19) . . ?
C11 N11 S12 106.8(3) . . ?
C12 N13 S12 105.8(3) . . ?
Zn1 N14 H14A 106(3) . . ?
Zn1 N14 H14B 101(4) . . ?
H14A N14 H14B 108(5) . . ?
C14 N14 Zn1 114.3(3) . . ?
C14 N14 H14A 113(3) . . ?
C14 N14 H14B 114(4) . . ?
S22 N21 Zn1 119.49(19) . . ?
C21 N21 Zn1 132.3(3) . . ?
C21 N21 S22 108.1(3) . . ?
C22 N23 S22 107.4(3) . . ?
H24A N24 H24B 117(6) . . ?
C24 N24 H24A 119(4) . . ?
C24 N24 H24B 123(4) . . ?
N11 C11 C12 112.5(4) . . ?
N11 C11 C17 128.0(5) . . ?
C17 C11 C12 119.5(5) . . ?
N13 C12 C11 114.0(4) . . ?
N13 C12 C14 125.1(4) . . ?
C14 C12 C11 120.9(4) . . ?
C12 C14 N14 119.0(4) . . ?
C15 C14 N14 123.1(5) . . ?
C15 C14 C12 117.7(5) . . ?
C14 C15 H15 119.3 . . ?
C14 C15 C16 121.5(5) . . ?
C16 C15 H15 119.3 . . ?
C15 C16 H16 118.8 . . ?
C17 C16 C15 122.4(5) . . ?
C17 C16 H16 118.8 . . ?
C11 C17 H17 121.0 . . ?
C16 C17 C11 118.0(5) . . ?
C16 C17 H17 121.0 . . ?
N21 C21 C22 110.9(4) . . ?
N21 C21 C27 127.5(5) . . ?
C22 C21 C27 121.6(4) . . ?
N23 C22 C21 114.8(4) . . ?
N23 C22 C24 123.9(4) . . ?
C21 C22 C24 121.3(4) . . ?
N24 C24 C22 119.7(4) . . ?
N24 C24 C25 125.3(5) . . ?
C25 C24 C22 115.0(5) . . ?
C24 C25 H25 118.9 . . ?
C24 C25 C26 122.2(5) . . ?
C26 C25 H25 118.9 . . ?
C25 C26 H26 117.9 . . ?
C27 C26 C25 124.1(5) . . ?
C27 C26 H26 117.9 . . ?
C21 C27 H27 122.1 . . ?
C26 C27 C21 115.7(5) . . ?
C26 C27 H27 122.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 N14 C14 C12 96.5(4) . . . . ?
Zn1 N14 C14 C15 -78.8(5) . . . . ?
Zn1 N21 C21 C22 -175.9(3) . . . . ?
Zn1 N21 C21 C27 2.5(7) . . . . ?
S12 N11 C11 C12 -0.3(5) . . . . ?
S12 N11 C11 C17 179.4(4) . . . . ?
S12 N13 C12 C11 0.5(5) . . . . ?
S12 N13 C12 C14 -179.3(4) . . . . ?
S22 N21 C21 C22 1.0(5) . . . . ?
S22 N21 C21 C27 179.4(4) . . . . ?
S22 N23 C22 C21 0.4(5) . . . . ?
S22 N23 C22 C24 179.5(3) . . . . ?
N11 S12 N13 C12 -0.6(4) . . . . ?
N11 C11 C12 N13 -0.2(6) . . . . ?
N11 C11 C12 C14 179.7(4) . . . . ?
N11 C11 C17 C16 178.5(5) . . . . ?
N13 S12 N11 C11 0.5(4) . . . . ?
N13 C12 C14 N14 6.2(7) . . . . ?
N13 C12 C14 C15 -178.2(5) . . . . ?
N14 C14 C15 C16 173.4(5) . . . . ?
N21 S22 N23 C22 0.2(3) . . . . ?
N21 C21 C22 N23 -0.9(5) . . . . ?
N21 C21 C22 C24 179.9(4) . . . . ?
N21 C21 C27 C26 -177.7(5) . . . . ?
N23 S22 N21 Zn1 176.6(2) . . . . ?
N23 S22 N21 C21 -0.7(3) . . . . ?
N23 C22 C24 N24 -3.3(7) . . . . ?
N23 C22 C24 C25 178.1(4) . . . . ?
N24 C24 C25 C26 -176.1(5) . . . . ?
C11 C12 C14 N14 -173.6(4) . . . . ?
C11 C12 C14 C15 1.9(7) . . . . ?
C12 C11 C17 C16 -1.9(8) . . . . ?
C12 C14 C15 C16 -2.0(7) . . . . ?
C14 C15 C16 C17 0.0(9) . . . . ?
C15 C16 C17 C11 1.9(8) . . . . ?
C17 C11 C12 N13 -179.8(4) . . . . ?
C17 C11 C12 C14 0.0(7) . . . . ?
C21 C22 C24 N24 175.8(4) . . . . ?
C21 C22 C24 C25 -2.8(7) . . . . ?
C22 C21 C27 C26 0.6(7) . . . . ?
C22 C24 C25 C26 2.5(7) . . . . ?
C24 C25 C26 C27 -0.6(9) . . . . ?
C25 C26 C27 C21 -1.0(8) . . . . ?
C27 C21 C22 N23 -179.4(4) . . . . ?
C27 C21 C22 C24 1.4(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_ts269a
_database_code_depnum_ccdc_archive 'CCDC 2161210'
loop_
_audit_author_name
_audit_author_address
'T.S. Sukhikh'
;Nikolaev Institure of Inorganic Chemistry
Russia
;
_audit_update_record             
;
2022-03-23 deposited with the CCDC.	2022-10-20 downloaded from the CCDC.
;
_audit_creation_date             2021-09-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H5 Br2 N3 S Zn'
_chemical_formula_sum            'C6 H5 Br2 N3 S Zn'
_chemical_formula_weight         376.38
_chemical_melting_point          ?
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'
Br Br -0.2901 2.4595 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.9710(5)
_cell_length_b                   7.5328(7)
_cell_length_c                   11.7015(10)
_cell_angle_alpha                79.032(3)
_cell_angle_beta                 78.762(3)
_cell_angle_gamma                77.370(3)
_cell_volume                     497.70(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3014
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.03
_cell_measurement_theta_min      2.80
_shelx_estimated_absorpt_T_max   0.483
_shelx_estimated_absorpt_T_min   0.203
_exptl_absorpt_coefficient_mu    10.658
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.1340 before and 0.0331 after correction. The Ratio of minimum to maximum transmission is 0.5292. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'brownish colourless'
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.512
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4874
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.031
_diffrn_reflns_theta_min         1.796
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2145
_reflns_number_total             2394
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.814
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         2394
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0214
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0193P)²+0.3309P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0494
_refine_ls_wR_factor_ref         0.0508
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Restrained distances
 N4-H4A = N4-H4B
 0.88 with sigma of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.86839(4) 0.76955(3) 0.08330(2) 0.01836(7) Uani 1 1 d . . . . .
Br2 Br 0.57063(5) 0.78213(4) 0.42085(2) 0.02313(8) Uani 1 1 d . . . . .
Zn1 Zn 0.53465(5) 0.75084(4) 0.23295(3) 0.01490(8) Uani 1 1 d . . . . .
S2 S 0.66577(11) 0.39369(8) 0.10755(6) 0.01838(14) Uani 1 1 d . . . . .
N1 N 0.4764(4) 0.5021(3) 0.20540(19) 0.0158(4) Uani 1 1 d . . . . .
N3 N 0.5470(4) 0.2189(3) 0.1164(2) 0.0185(5) Uani 1 1 d . . . . .
N4 N 0.2558(4) -0.0544(3) 0.1784(2) 0.0186(5) Uani 1 1 d D . . . .
H4A H 0.288(5) -0.029(4) 0.1014(9) 0.022 Uiso 1 1 d DR . . . .
H4B H 0.132(3) -0.101(4) 0.184(3) 0.022 Uiso 1 1 d DR . . . .
C1 C 0.3113(4) 0.4002(3) 0.2504(2) 0.0150(5) Uani 1 1 d . . . . .
C2 C 0.3552(4) 0.2364(3) 0.1973(2) 0.0157(5) Uani 1 1 d . . . . .
C4 C 0.2004(4) 0.1093(3) 0.2323(2) 0.0172(5) Uani 1 1 d . . . . .
C5 C 0.0141(5) 0.1476(4) 0.3174(3) 0.0227(6) Uani 1 1 d . . . . .
H5 H -0.089531 0.063416 0.343590 0.027 Uiso 1 1 calc R . . . .
C6 C -0.0281(5) 0.3121(4) 0.3679(3) 0.0236(6) Uani 1 1 d . . . . .
H6 H -0.162135 0.335056 0.425811 0.028 Uiso 1 1 calc R . . . .
C7 C 0.1142(5) 0.4380(4) 0.3371(2) 0.0195(5) Uani 1 1 d . . . . .
H7 H 0.082253 0.546431 0.372349 0.023 Uiso 1 1 calc R . . . .


_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 2.3930(4) . ?
Br2 Zn1 2.3107(4) . ?
Zn1 N1 2.072(2) . ?
Zn1 N4 2.079(2) 1_565 ?
S2 N1 1.645(2) . ?
S2 N3 1.605(2) . ?
N1 C1 1.347(3) . ?
N3 C2 1.336(4) . ?
N4 C4 1.436(3) . ?
C1 C2 1.437(3) . ?
C1 C7 1.412(4) . ?
C2 C4 1.424(3) . ?
C4 C5 1.360(4) . ?
C5 C6 1.426(4) . ?
C6 C7 1.362(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br2 Zn1 Br1 117.096(15) . . ?
N1 Zn1 Br1 97.08(6) . . ?
N1 Zn1 Br2 118.60(6) . . ?
N1 Zn1 N4 104.90(8) . 1_565 ?
N4 Zn1 Br1 108.66(7) 1_565 . ?
N4 Zn1 Br2 109.29(6) 1_565 . ?
N3 S2 N1 98.88(11) . . ?
S2 N1 Zn1 117.43(12) . . ?
C1 N1 Zn1 134.62(18) . . ?
C1 N1 S2 107.95(16) . . ?
C2 N3 S2 107.88(17) . . ?
C4 N4 Zn1 115.09(15) . 1_545 ?
N1 C1 C2 111.1(2) . . ?
N1 C1 C7 128.2(2) . . ?
C7 C1 C2 120.7(2) . . ?
N3 C2 C1 114.1(2) . . ?
N3 C2 C4 125.7(2) . . ?
C4 C2 C1 120.2(2) . . ?
C2 C4 N4 117.8(2) . . ?
C5 C4 N4 124.2(2) . . ?
C5 C4 C2 117.9(2) . . ?
C4 C5 C6 121.0(2) . . ?
C7 C6 C5 123.2(3) . . ?
C6 C7 C1 117.0(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_ts225d
_database_code_depnum_ccdc_archive 'CCDC 2161211'
loop_
_audit_author_name
_audit_author_address
'T.S. Sukhikh'
;Nikolaev Institure of Inorganic Chemistry
Russia
;
_audit_update_record             
;
2022-03-23 deposited with the CCDC.	2022-10-20 downloaded from the CCDC.
;
_audit_creation_date             2021-09-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H5 I2 N3 S Zn'
_chemical_formula_sum            'C6 H5 I2 N3 S Zn'
_chemical_formula_weight         470.36
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'
I I -0.4742 1.8119 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   14.5768(5)
_cell_length_b                   10.8025(4)
_cell_length_c                   7.0493(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.8400(10)
_cell_angle_gamma                90
_cell_volume                     1104.26(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2301
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   0.503
_shelx_estimated_absorpt_T_min   0.299
_exptl_absorpt_coefficient_mu    7.963
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5287
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0839 before and 0.0249 after correction. The Ratio of minimum to maximum transmission is 0.7093. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.829
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0738
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4156
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.394
_diffrn_reflns_theta_min         2.351
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.995
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                1901
_reflns_number_total             2009
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.959
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.163
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.41(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2009
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0337
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0460P)²+1.3376P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0793
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.59(6)
 0.41(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
3. Restrained distances
 C24-C22 \\sim C14-C12
 with sigma of 0.02
 C25-C24 \\sim C15-C14
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uiso(C14) = Uiso(C24)
5. Others
 Sof(I11)=Sof(I12)=Sof(Zn2)=Sof(S22)=Sof(N21)=Sof(N23)=Sof(N24)=Sof(H24A)=
 Sof(H24B)=Sof(C21)=Sof(C22)=Sof(C24)=Sof(C25)=Sof(H25)=Sof(C26)=Sof(H26)=
 Sof(C27)=Sof(H27)=1-FVAR(1)
 Sof(I21)=Sof(I22)=Sof(Zn1)=Sof(S12)=Sof(N11)=Sof(N13)=Sof(N14)=Sof(H14A)=
 Sof(H14B)=Sof(C11)=Sof(C12)=Sof(C14)=Sof(C15)=Sof(H15)=Sof(C16)=Sof(H16)=
 Sof(C17)=Sof(H17)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 N14(H14A,H14B), N24(H24A,H24B)
6.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C16(H16), C17(H17), C25(H25), C26(H26), C27(H27)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
I21 I 0.79235(18) 0.3733(3) 0.7065(4) 0.0339(6) Uani 0.663(4) 1 d . . P A 1
I22 I 0.4924(4) 0.3828(6) 0.4957(8) 0.0384(12) Uani 0.663(4) 1 d . . P A 1
Zn1 Zn 0.62749(17) 0.30499(13) 0.7231(4) 0.0190(5) Uani 0.663(4) 1 d . . P A 1
S12 S 0.5046(3) 0.0770(4) 0.5473(6) 0.0212(9) Uani 0.663(4) 1 d . . P A 1
N11 N 0.6056(10) 0.1189(11) 0.659(2) 0.021(3) Uani 0.663(4) 1 d . . P A 1
N13 N 0.5226(8) -0.0698(12) 0.5334(19) 0.019(2) Uani 0.663(4) 1 d . . P A 1
N14 N 0.6099(9) -0.3100(10) 0.5152(15) 0.019(2) Uiso 0.663(4) 1 d . . P A 1
H14A H 0.550587 -0.308761 0.529020 0.022 Uiso 0.663(4) 1 calc R . P A 1
H14B H 0.632744 -0.379770 0.564150 0.022 Uiso 0.663(4) 1 calc R . P A 1
C11 C 0.6570(10) 0.0162(11) 0.6870(19) 0.014(3) Uiso 0.663(4) 1 d . . P A 1
C12 C 0.6066(11) -0.0925(12) 0.609(2) 0.016(3) Uiso 0.663(4) 1 d D . P A 1
C14 C 0.6542(9) -0.2077(15) 0.6181(19) 0.0163(18) Uiso 0.663(4) 1 d D . P A 1
C15 C 0.7387(10) -0.2149(14) 0.704(2) 0.024(3) Uiso 0.663(4) 1 d D . P A 1
H15 H 0.769164 -0.292709 0.710081 0.029 Uiso 0.663(4) 1 calc R . P A 1
C16 C 0.7863(11) -0.1086(12) 0.789(2) 0.018(3) Uiso 0.663(4) 1 d . . P A 1
H16 H 0.846425 -0.118489 0.852944 0.022 Uiso 0.663(4) 1 calc R . P A 1
C17 C 0.7467(10) 0.0064(11) 0.780(2) 0.014(3) Uiso 0.663(4) 1 d . . P A 1
H17 H 0.778512 0.076728 0.833833 0.017 Uiso 0.663(4) 1 calc R . P A 1
I11 I 0.7755(5) 0.4087(5) 0.7128(13) 0.0331(12) Uani 0.337(4) 1 d . . P A 2
I12 I 0.5034(12) 0.4060(11) 0.501(2) 0.037(2) Uani 0.337(4) 1 d . . P A 2
Zn2 Zn 0.6539(3) 0.3068(3) 0.4912(6) 0.0226(11) Uani 0.337(4) 1 d . . P A 2
S22 S 0.7788(6) 0.0826(6) 0.6685(13) 0.0248(18) Uani 0.337(4) 1 d . . P A 2
N21 N 0.6802(18) 0.1210(19) 0.560(4) 0.015(5) Uiso 0.337(4) 1 d . . P A 2
N23 N 0.7628(19) -0.062(3) 0.692(4) 0.028(6) Uiso 0.337(4) 1 d . . P A 2
N24 N 0.6861(18) -0.304(2) 0.702(3) 0.026(6) Uiso 0.337(4) 1 d . . P A 2
H24A H 0.745142 -0.289252 0.697187 0.031 Uiso 0.337(4) 1 calc R . P A 2
H24B H 0.672953 -0.376292 0.647103 0.031 Uiso 0.337(4) 1 calc R . P A 2
C21 C 0.6288(18) 0.018(2) 0.530(4) 0.016(6) Uiso 0.337(4) 1 d . . P A 2
C22 C 0.672(2) -0.087(3) 0.603(5) 0.023(7) Uiso 0.337(4) 1 d D . P A 2
C24 C 0.6303(17) -0.206(3) 0.602(4) 0.0163(18) Uiso 0.337(4) 1 d D . P A 2
C25 C 0.5473(17) -0.220(3) 0.508(4) 0.025(6) Uiso 0.337(4) 1 d D . P A 2
H25 H 0.519818 -0.299054 0.490753 0.030 Uiso 0.337(4) 1 calc R . P A 2
C26 C 0.501(3) -0.112(3) 0.435(6) 0.028(8) Uiso 0.337(4) 1 d . . P A 2
H26 H 0.440712 -0.123843 0.373386 0.034 Uiso 0.337(4) 1 calc R . P A 2
C27 C 0.535(2) 0.007(2) 0.442(4) 0.019(6) Uiso 0.337(4) 1 d . . P A 2
H27 H 0.499372 0.076307 0.393697 0.022 Uiso 0.337(4) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I21 Zn1 2.528(4) . ?
I22 Zn1 2.552(7) . ?
Zn1 N11 2.077(12) . ?
Zn1 N14 2.101(11) 2 ?
S12 N11 1.662(14) . ?
S12 N13 1.612(13) . ?
N11 C11 1.343(18) . ?
N13 C12 1.31(2) . ?
N14 H14A 0.8800 . ?
N14 H14B 0.8800 . ?
N14 C14 1.438(18) . ?
C11 C12 1.462(19) . ?
C11 C17 1.40(2) . ?
C12 C14 1.423(14) . ?
C14 C15 1.319(15) . ?
C15 H15 0.9500 . ?
C15 C16 1.44(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.368(17) . ?
C17 H17 0.9500 . ?
I11 Zn2 2.497(8) . ?
I12 Zn2 2.449(14) . ?
Zn2 N21 2.09(2) . ?
Zn2 N24 2.14(2) 2_554 ?
S22 N21 1.61(3) . ?
S22 N23 1.59(3) . ?
N21 C21 1.35(3) . ?
N23 C22 1.43(4) . ?
N24 H24A 0.8800 . ?
N24 H24B 0.8800 . ?
N24 C24 1.47(4) . ?
C21 C22 1.37(4) . ?
C21 C27 1.45(4) . ?
C22 C24 1.43(2) . ?
C24 C25 1.33(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.41(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.38(4) . ?
C27 H27 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
I21 Zn1 I22 123.5(2) . . ?
N11 Zn1 I21 113.5(4) . . ?
N11 Zn1 I22 95.2(4) . . ?
N11 Zn1 N14 101.9(5) . 2 ?
N14 Zn1 I21 104.4(3) 2 . ?
N14 Zn1 I22 116.3(4) 2 . ?
N13 S12 N11 98.9(6) . . ?
S12 N11 Zn1 118.4(7) . . ?
C11 N11 Zn1 134.2(11) . . ?
C11 N11 S12 107.4(9) . . ?
C12 N13 S12 108.1(10) . . ?
Zn1 N14 H14A 109.1 2_554 . ?
Zn1 N14 H14B 109.1 2_554 . ?
H14A N14 H14B 107.9 . . ?
C14 N14 Zn1 112.4(8) . 2_554 ?
C14 N14 H14A 109.1 . . ?
C14 N14 H14B 109.1 . . ?
N11 C11 C12 110.9(13) . . ?
N11 C11 C17 127.5(12) . . ?
C17 C11 C12 121.5(12) . . ?
N13 C12 C11 114.6(12) . . ?
N13 C12 C14 127.9(13) . . ?
C14 C12 C11 117.5(14) . . ?
C12 C14 N14 117.2(12) . . ?
C15 C14 N14 122.5(14) . . ?
C15 C14 C12 120.0(15) . . ?
C14 C15 H15 118.9 . . ?
C14 C15 C16 122.2(15) . . ?
C16 C15 H15 118.9 . . ?
C15 C16 H16 119.3 . . ?
C17 C16 C15 121.4(15) . . ?
C17 C16 H16 119.3 . . ?
C11 C17 H17 121.3 . . ?
C16 C17 C11 117.3(13) . . ?
C16 C17 H17 121.3 . . ?
I12 Zn2 I11 111.8(4) . . ?
N21 Zn2 I11 100.2(8) . . ?
N21 Zn2 I12 123.9(8) . . ?
N21 Zn2 N24 98.9(10) . 2_554 ?
N24 Zn2 I11 113.1(7) 2_554 . ?
N24 Zn2 I12 108.4(8) 2_554 . ?
N23 S22 N21 99.8(14) . . ?
S22 N21 Zn2 119.4(14) . . ?
C21 N21 Zn2 132(2) . . ?
C21 N21 S22 108.5(18) . . ?
C22 N23 S22 106(2) . . ?
Zn2 N24 H24A 110.2 2 . ?
Zn2 N24 H24B 110.2 2 . ?
H24A N24 H24B 108.5 . . ?
C24 N24 H24A 110.2 . . ?
C24 N24 H24B 110.2 . . ?
N21 C21 C22 113(3) . . ?
N21 C21 C27 128(3) . . ?
C22 C21 C27 118(2) . . ?
N23 C22 C24 123(3) . . ?
C21 C22 N23 113(2) . . ?
C21 C22 C24 124(3) . . ?
C22 C24 N24 116(3) . . ?
C25 C24 N24 126(3) . . ?
C25 C24 C22 118(3) . . ?
C24 C25 H25 121.0 . . ?
C24 C25 C26 118(3) . . ?
C26 C25 H25 121.0 . . ?
C25 C26 H26 116.5 . . ?
C27 C26 C25 127(4) . . ?
C27 C26 H26 116.5 . . ?
C21 C27 H27 123.0 . . ?
C26 C27 C21 114(3) . . ?
C26 C27 H27 123.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 N11 C11 C12 -179.1(11) . . . . ?
Zn1 N11 C11 C17 2(2) . . . . ?
Zn1 N14 C14 C12 80.7(14) 2_554 . . . ?
Zn1 N14 C14 C15 -93.4(15) 2_554 . . . ?
S12 N11 C11 C12 0.3(15) . . . . ?
S12 N11 C11 C17 -178.5(12) . . . . ?
S12 N13 C12 C11 1.8(16) . . . . ?
S12 N13 C12 C14 -175.9(14) . . . . ?
N11 S12 N13 C12 -1.4(12) . . . . ?
N11 C11 C12 N13 -1.4(19) . . . . ?
N11 C11 C12 C14 176.6(13) . . . . ?
N11 C11 C17 C16 -179.3(15) . . . . ?
N13 S12 N11 Zn1 -179.9(8) . . . . ?
N13 S12 N11 C11 0.6(12) . . . . ?
N13 C12 C14 N14 7(2) . . . . ?
N13 C12 C14 C15 -178.5(16) . . . . ?
N14 C14 C15 C16 173.1(14) . . . . ?
C11 C12 C14 N14 -170.4(12) . . . . ?
C11 C12 C14 C15 4(2) . . . . ?
C12 C11 C17 C16 2(2) . . . . ?
C12 C14 C15 C16 -1(2) . . . . ?
C14 C15 C16 C17 -2(2) . . . . ?
C15 C16 C17 C11 1(2) . . . . ?
C17 C11 C12 N13 177.5(13) . . . . ?
C17 C11 C12 C14 -5(2) . . . . ?
Zn2 N21 C21 C22 -178(2) . . . . ?
Zn2 N21 C21 C27 -2(5) . . . . ?
Zn2 N24 C24 C22 91(3) 2 . . . ?
Zn2 N24 C24 C25 -92(3) 2 . . . ?
S22 N21 C21 C22 2(3) . . . . ?
S22 N21 C21 C27 178(2) . . . . ?
S22 N23 C22 C21 0(3) . . . . ?
S22 N23 C22 C24 -177(3) . . . . ?
N21 S22 N23 C22 1(2) . . . . ?
N21 C21 C22 N23 -1(4) . . . . ?
N21 C21 C22 C24 175(3) . . . . ?
N21 C21 C27 C26 -179(3) . . . . ?
N23 S22 N21 Zn2 178.3(16) . . . . ?
N23 S22 N21 C21 -2(2) . . . . ?
N23 C22 C24 N24 1(4) . . . . ?
N23 C22 C24 C25 -177(3) . . . . ?
N24 C24 C25 C26 175(3) . . . . ?
C21 C22 C24 N24 -175(3) . . . . ?
C21 C22 C24 C25 7(5) . . . . ?
C22 C21 C27 C26 -3(4) . . . . ?
C22 C24 C25 C26 -8(5) . . . . ?
C24 C25 C26 C27 3(6) . . . . ?
C25 C26 C27 C21 2(5) . . . . ?
C27 C21 C22 N23 -178(2) . . . . ?
C27 C21 C22 C24 -1(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.59(6)
2 0.41(6)

_vrf_PLAT201_ts225d              
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) ... 7 Report
RESPONSE: The structure reveals a 100% disorder. We refined
light atoms in isotropic approximation to ensure
appropriate data to parameter ratio.
;
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_ek15_4
_database_code_depnum_ccdc_archive 'CCDC 2161212'
loop_
_audit_author_name
_audit_author_address
'T.S. Sukhikh'
;Nikolaev Institure of Inorganic Chemistry
Russia
;
_audit_update_record             
;
2022-03-23 deposited with the CCDC.	2022-10-20 downloaded from the CCDC.
;
_audit_creation_date             2021-09-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H10 Br2 N6 S2 Zn'
_chemical_formula_sum            'C12 H10 Br2 N6 S2 Zn'
_chemical_formula_weight         527.57
_chemical_melting_point          ?
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'
Br Br -0.2901 2.4595 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   27.4418(12)
_cell_length_b                   4.7724(2)
_cell_length_c                   12.8595(5)
_cell_angle_alpha                90
_cell_angle_beta                 102.417(2)
_cell_angle_gamma                90
_cell_volume                     1644.73(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1872
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.25
_cell_measurement_theta_min      3.04
_shelx_estimated_absorpt_T_max   0.826
_shelx_estimated_absorpt_T_min   0.168
_exptl_absorpt_coefficient_mu    6.612
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5351
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0759 before and 0.0336 after correction. The Ratio of minimum to maximum transmission is 0.7179. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'grayish yellow'
_exptl_crystal_colour_modifier   grayish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.131
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4139
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.412
_diffrn_reflns_theta_min         3.040
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'Bruker APEXII CCD area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_special_details          ?
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1429
_reflns_number_total             1671
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         1671
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0245
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0312P)²+0.6382P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0577
_refine_ls_wR_factor_ref         0.0607
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.03652(2) 0.15807(6) 0.89974(2) 0.03725(11) Uani 1 1 d . . . . .
Zn1 Zn 0.000000 0.43563(10) 0.750000 0.02855(13) Uani 1 2 d S T P . .
S2 S -0.19451(3) 0.5030(2) 0.54101(6) 0.0500(2) Uani 1 1 d . . . . .
N1 N -0.21311(9) 0.2700(7) 0.6158(2) 0.0473(7) Uani 1 1 d . . . . .
N3 N -0.14335(9) 0.6056(6) 0.61861(19) 0.0393(6) Uani 1 1 d . . . . .
N4 N -0.05738(9) 0.6581(5) 0.7942(2) 0.0311(5) Uani 1 1 d . . . . .
H4A H -0.0440(11) 0.736(8) 0.859(3) 0.037 Uiso 1 1 d R . . . .
H4B H -0.0645(11) 0.789(7) 0.745(2) 0.037 Uiso 1 1 d R . . . .
C1 C -0.17866(10) 0.2637(7) 0.7068(2) 0.0336(6) Uani 1 1 d . . . . .
C2 C -0.13882(9) 0.4570(6) 0.7079(2) 0.0300(6) Uani 1 1 d . . . . .
C4 C -0.09884(9) 0.4763(6) 0.7985(2) 0.0281(6) Uani 1 1 d . . . . .
C5 C -0.10036(10) 0.3086(6) 0.8835(2) 0.0340(7) Uani 1 1 d . . . . .
H5 H -0.074723 0.318508 0.943892 0.041 Uiso 1 1 calc R . . . .
C6 C -0.14051(12) 0.1189(7) 0.8815(2) 0.0408(7) Uani 1 1 d . . . . .
H6 H -0.140364 0.009033 0.941270 0.049 Uiso 1 1 calc R . . . .
C7 C -0.17906(11) 0.0912(7) 0.7960(2) 0.0405(7) Uani 1 1 d . . . . .
H7 H -0.204702 -0.036114 0.796157 0.049 Uiso 1 1 calc R . . . .


_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 2.3742(4) . ?
Zn1 N4 2.077(2) . ?
Zn1 N4 2.077(2) 2_556 ?
S2 N1 1.622(3) . ?
S2 N3 1.614(2) . ?
N1 C1 1.338(3) . ?
N3 C2 1.332(4) . ?
N4 H4A 0.91(3) . ?
N4 H4B 0.88(3) . ?
N4 C4 1.441(4) . ?
C1 C2 1.428(4) . ?
C1 C7 1.414(4) . ?
C2 C4 1.421(4) . ?
C4 C5 1.363(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.422(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.358(4) . ?
C7 H7 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
Br1 Zn1 Br1 112.18(2) . 2_556 ?
N4 Zn1 Br1 106.00(7) . . ?
N4 Zn1 Br1 107.13(6) . 2_556 ?
N4 Zn1 Br1 106.00(7) 2_556 2_556 ?
N4 Zn1 Br1 107.13(6) 2_556 . ?
N4 Zn1 N4 118.53(14) . 2_556 ?
N3 S2 N1 100.62(13) . . ?
C1 N1 S2 106.3(2) . . ?
C2 N3 S2 106.2(2) . . ?
Zn1 N4 H4A 106(2) . . ?
Zn1 N4 H4B 103(2) . . ?
H4A N4 H4B 110(3) . . ?
C4 N4 Zn1 110.71(17) . . ?
C4 N4 H4A 112(2) . . ?
C4 N4 H4B 114(2) . . ?
N1 C1 C2 112.9(3) . . ?
N1 C1 C7 126.6(3) . . ?
C7 C1 C2 120.5(2) . . ?
N3 C2 C1 114.0(2) . . ?
N3 C2 C4 125.8(3) . . ?
C4 C2 C1 120.3(2) . . ?
C2 C4 N4 119.0(2) . . ?
C5 C4 N4 123.0(2) . . ?
C5 C4 C2 117.9(3) . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.1(3) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 H6 118.6 . . ?
C7 C6 C5 122.9(3) . . ?
C7 C6 H6 118.6 . . ?
C1 C7 H7 121.3 . . ?
C6 C7 C1 117.3(3) . . ?
C6 C7 H7 121.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 N4 C4 C2 -94.8(2) . . . . ?
Zn1 N4 C4 C5 81.4(3) . . . . ?
S2 N1 C1 C2 0.3(3) . . . . ?
S2 N1 C1 C7 -179.9(3) . . . . ?
S2 N3 C2 C1 0.0(3) . . . . ?
S2 N3 C2 C4 179.4(2) . . . . ?
N1 S2 N3 C2 0.2(2) . . . . ?
N1 C1 C2 N3 -0.2(4) . . . . ?
N1 C1 C2 C4 -179.6(3) . . . . ?
N1 C1 C7 C6 -179.5(3) . . . . ?
N3 S2 N1 C1 -0.3(3) . . . . ?
N3 C2 C4 N4 -3.9(4) . . . . ?
N3 C2 C4 C5 179.7(3) . . . . ?
N4 C4 C5 C6 -175.8(3) . . . . ?
C1 C2 C4 N4 175.5(2) . . . . ?
C1 C2 C4 C5 -1.0(4) . . . . ?
C2 C1 C7 C6 0.3(4) . . . . ?
C2 C4 C5 C6 0.4(4) . . . . ?
C4 C5 C6 C7 0.5(5) . . . . ?
C5 C6 C7 C1 -0.9(5) . . . . ?
C7 C1 C2 N3 -180.0(3) . . . . ?
C7 C1 C2 C4 0.6(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_ts225d_sc
_database_code_depnum_ccdc_archive 'CCDC 2161213'
loop_
_audit_author_name
_audit_author_address
'T.S. Sukhikh'
;Nikolaev Institure of Inorganic Chemistry
Russia
;
_audit_update_record             
;
2022-03-23 deposited with the CCDC.	2022-10-20 downloaded from the CCDC.
;
_audit_creation_date             2021-10-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '3(C2 H1.667 I0.667 N S0.333 Zn0.333)'
_chemical_formula_sum            'C6 H5 I2 N3 S Zn'
_chemical_formula_weight         470.36
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'
I I -0.4742 1.8119 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   14.5782(6)
_cell_length_b                   32.4028(12)
_cell_length_c                   7.0488(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.846(2)
_cell_angle_gamma                90
_cell_volume                     3312.4(2)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    4329
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   0.503
_shelx_estimated_absorpt_T_min   0.299
_exptl_absorpt_coefficient_mu    7.964
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5060
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0931 before and 0.0573 after correction. The Ratio of minimum to maximum transmission is 0.6788. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.830
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2568
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            8493
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.380
_diffrn_reflns_theta_min         1.538
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'Bruker APEXII CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_current           35.0
_diffrn_source_power             1.75
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.994
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                4320
_reflns_number_total             5020
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_refine_diff_density_max         2.357
_refine_diff_density_min         -0.971
_refine_diff_density_rms         0.271
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.37(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         5020
_refine_ls_number_restraints     137
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0566
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0579P)²+131.1360P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1464
_refine_ls_wR_factor_ref         0.1527
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.63(7)
 0.37(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(I221) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(S312) \\sim Ueq, Uanis(N311) \\sim Ueq, Uanis(N313) \\sim Ueq,
Uanis(N314) \\sim Ueq, Uanis(C311) \\sim Ueq, Uanis(C312) \\sim Ueq,
Uanis(C314) \\sim Ueq, Uanis(C315) \\sim Ueq, Uanis(C316) \\sim Ueq,
Uanis(C317) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uiso(C111) = Uiso(C117) = Uiso(C116) = Uiso(C115) = Uiso(C114) = Uiso(C112) =
Uiso(C211) = Uiso(C217) = Uiso(C216) = Uiso(C215) = Uiso(C214) = Uiso(C212) =
Uiso(N221) = Uiso(N223) = Uiso(S222) = Uiso(N111) = Uiso(N113) = Uiso(S112)
Uiso(S122) = Uiso(N121) = Uiso(N123) = Uiso(N124) = Uiso(C121) = Uiso(C122) =
Uiso(C124) = Uiso(C125) = Uiso(C126) = Uiso(C127) = Uiso(S212) = Uiso(N211) =
Uiso(N213) = Uiso(N214) = Uiso(C211) = Uiso(C212) = Uiso(C214) = Uiso(C215) =
Uiso(C216) = Uiso(C217)
4. Rigid body (RIGU) restrains
 S312, N311, N313, C311, C312, C314, C315, C316, C317
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(I211)=Sof(I212)=Sof(I221)=Sof(I222)=Sof(Zn21)=Sof(Zn22)=Sof(S212)=
 Sof(S222)=Sof(N211)=Sof(N213)=Sof(N214)=Sof(H21A)=Sof(H21B)=Sof(N221)=
 Sof(N223)=Sof(N224)=Sof(H22A)=Sof(H22B)=Sof(C211)=Sof(C212)=Sof(C214)=
 Sof(C215)=Sof(H215)=Sof(C216)=Sof(H216)=Sof(C217)=Sof(H217)=Sof(C221)=
 Sof(C222)=Sof(C224)=Sof(C225)=Sof(H225)=Sof(C226)=Sof(H226)=Sof(C227)=
 Sof(H227)=1-FVAR(1)
 Sof(I111)=Sof(I112)=Sof(I121)=Sof(I122)=Sof(Zn11)=Sof(Zn12)=Sof(S112)=
 Sof(S122)=Sof(N111)=Sof(N113)=Sof(N114)=Sof(H11A)=Sof(H11B)=Sof(N121)=
 Sof(N123)=Sof(N124)=Sof(H12A)=Sof(H12B)=Sof(C111)=Sof(C112)=Sof(C114)=
 Sof(C115)=Sof(H115)=Sof(C116)=Sof(H116)=Sof(C117)=Sof(H117)=Sof(C121)=
 Sof(C122)=Sof(C124)=Sof(C125)=Sof(H125)=Sof(C126)=Sof(H126)=Sof(C127)=
 Sof(H127)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 N314(H31A,H31B), N114(H11A,H11B), N124(H12A,H12B), N214(H21A,H21B), N224(H22A,
 H22B)
6.b Aromatic/amide H refined with riding coordinates:
 C315(H315), C316(H316), C317(H317), C115(H115), C116(H116), C117(H117),
 C125(H125), C126(H126), C127(H127), C215(H215), C216(H216), C217(H217),
 C225(H225), C226(H226), C227(H227)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
I311 I 0.64546(12) 0.37505(6) 0.6545(2) 0.0335(5) Uani 1 1 d . . . . .
I312 I 0.93682(12) 0.36557(5) 0.8652(3) 0.0305(5) Uani 1 1 d . . . . .
Zn31 Zn 0.80948(18) 0.39825(7) 0.6374(4) 0.0161(6) Uani 1 1 d . . . . .
S312 S 0.9329(4) 0.52621(14) 0.3144(7) 0.0118(8) Uani 1 1 d . U . . .
N311 N 0.8321(11) 0.5393(4) 0.203(2) 0.006(2) Uani 1 1 d . U . . .
N313 N 0.9165(11) 0.4761(4) 0.328(2) 0.011(3) Uani 1 1 d . U . . .
N314 N 0.8324(11) 0.3977(5) 0.344(2) 0.009(3) Uani 1 1 d . U . . .
H31A H 0.893659 0.400575 0.332672 0.011 Uiso 1 1 calc R U . . .
H31B H 0.813586 0.373097 0.290919 0.011 Uiso 1 1 calc R U . . .
C311 C 0.7796(13) 0.5053(5) 0.176(3) 0.007(2) Uani 1 1 d . U . . .
C312 C 0.8301(13) 0.4696(5) 0.247(3) 0.004(2) Uani 1 1 d . U . . .
C314 C 0.7823(13) 0.4307(6) 0.245(3) 0.008(3) Uani 1 1 d . U . . .
C315 C 0.7011(14) 0.4277(6) 0.157(3) 0.013(3) Uani 1 1 d . U . . .
H315 H 0.672767 0.401361 0.142119 0.016 Uiso 1 1 calc R U . . .
C316 C 0.6496(13) 0.4655(5) 0.076(3) 0.008(3) Uani 1 1 d . U . . .
H316 H 0.588803 0.462792 0.014486 0.010 Uiso 1 1 calc R U . . .
C317 C 0.6895(14) 0.5023(5) 0.092(3) 0.010(3) Uani 1 1 d . U . . .
H317 H 0.656993 0.526303 0.045938 0.012 Uiso 1 1 calc R U . . .
I111 I 0.1487(6) 0.21030(19) 0.6585(13) 0.0297(18) Uani 0.397(3) 1 d . . P A 1
I112 I 0.4591(4) 0.21165(16) 0.8560(9) 0.0050(10) Uiso 0.397(3) 1 d . . P A 1
I121 I 0.1432(7) 0.4540(2) 0.1595(13) 0.0269(16) Uani 0.397(3) 1 d . . P A 1
I122 I 0.4433(7) 0.4569(2) 0.3510(17) 0.0127(14) Uani 0.397(3) 1 d . . P A 1
Zn11 Zn 0.2924(4) 0.23062(14) 0.8749(8) 0.0003(11) Uiso 0.397(3) 1 d . . P A 1
Zn12 Zn 0.2769(4) 0.43526(15) 0.3641(8) 0.0032(11) Uiso 0.397(3) 1 d . . P A 1
S112 S 0.1629(11) 0.3031(4) 0.692(2) 0.0200(8) Uiso 0.397(3) 1 d . . P A 1
S122 S 0.1579(11) 0.3576(4) 0.189(2) 0.0200(8) Uiso 0.397(3) 1 d . . P A 1
N111 N 0.266(4) 0.2914(14) 0.797(8) 0.0200(8) Uiso 0.397(3) 1 d . . P A 1
N113 N 0.180(3) 0.3492(13) 0.667(7) 0.0200(8) Uiso 0.397(3) 1 d . . P A 1
N114 N 0.253(3) 0.4358(12) 0.655(6) 0.012(8) Uiso 0.397(3) 1 d . . P A 1
H11A H 0.273343 0.460080 0.708782 0.014 Uiso 0.397(3) 1 calc R U P A 1
H11B H 0.191019 0.434210 0.664026 0.014 Uiso 0.397(3) 1 calc R U P A 1
N121 N 0.258(3) 0.3737(13) 0.287(7) 0.0200(8) Uiso 0.397(3) 1 d . . P A 1
N123 N 0.180(3) 0.3114(14) 0.166(7) 0.0200(8) Uiso 0.397(3) 1 d . . P A 1
N124 N 0.272(3) 0.2273(14) 0.172(8) 0.0200(8) Uiso 0.397(3) 1 d . . P A 1
H12A H 0.211054 0.225914 0.185481 0.024 Uiso 0.397(3) 1 calc R U P A 1
H12B H 0.299831 0.204151 0.224110 0.024 Uiso 0.397(3) 1 calc R U P A 1
C111 C 0.310(4) 0.3284(17) 0.829(9) 0.0200(8) Uiso 0.397(3) 1 d . . P A 1
C112 C 0.264(4) 0.3607(16) 0.743(8) 0.0200(8) Uiso 0.397(3) 1 d . . P A 1
C114 C 0.300(6) 0.401(3) 0.763(15) 0.0200(8) Uiso 0.397(3) 1 d . . P A 1
C115 C 0.395(4) 0.4062(17) 0.849(9) 0.0200(8) Uiso 0.397(3) 1 d . . P A 1
H115 H 0.428591 0.431286 0.840950 0.024 Uiso 0.397(3) 1 calc R U P A 1
C116 C 0.430(4) 0.3753(15) 0.934(8) 0.0200(8) Uiso 0.397(3) 1 d . . P A 1
H116 H 0.483034 0.381217 1.018627 0.024 Uiso 0.397(3) 1 calc R U P A 1
C117 C 0.405(4) 0.3331(16) 0.931(9) 0.0200(8) Uiso 0.397(3) 1 d . . P A 1
H117 H 0.442144 0.311189 0.984202 0.024 Uiso 0.397(3) 1 calc R U P A 1
C121 C 0.312(4) 0.3389(17) 0.329(9) 0.0200(8) Uiso 0.397(3) 1 d . . P A 1
C122 C 0.271(4) 0.3033(17) 0.248(9) 0.0200(8) Uiso 0.397(3) 1 d . . P A 1
C124 C 0.312(4) 0.264(2) 0.269(11) 0.0200(8) Uiso 0.397(3) 1 d . . P A 1
C125 C 0.405(4) 0.2616(17) 0.360(9) 0.0200(8) Uiso 0.397(3) 1 d . . P A 1
H125 H 0.438587 0.236488 0.362430 0.024 Uiso 0.397(3) 1 calc R U P A 1
C126 C 0.442(5) 0.2949(16) 0.438(10) 0.0200(8) Uiso 0.397(3) 1 d . . P A 1
H126 H 0.501231 0.292397 0.505322 0.024 Uiso 0.397(3) 1 calc R U P A 1
C127 C 0.400(4) 0.3353(16) 0.431(9) 0.0200(8) Uiso 0.397(3) 1 d . . P A 1
H127 H 0.430107 0.358378 0.491972 0.024 Uiso 0.397(3) 1 calc R U P A 1
I211 I 0.1665(3) 0.19701(12) 0.6517(7) 0.0168(8) Uani 0.603(3) 1 d . . P A 2
I212 I 0.4441(4) 0.20295(14) 0.8746(8) 0.0336(12) Uani 0.603(3) 1 d . . P A 2
I221 I 0.1507(4) 0.46643(14) 0.1389(8) 0.0245(11) Uani 0.603(3) 1 d . U P A 2
I222 I 0.4356(7) 0.46748(19) 0.3657(14) 0.0329(17) Uani 0.603(3) 1 d . . P A 2
Zn21 Zn 0.3146(3) 0.23226(13) 0.6409(7) 0.0275(11) Uani 0.603(3) 1 d . . P A 2
Zn22 Zn 0.3104(3) 0.43524(13) 0.1353(7) 0.0273(11) Uani 0.603(3) 1 d . . P A 2
S212 S 0.4343(6) 0.3603(2) 0.3105(14) 0.0200(8) Uiso 0.603(3) 1 d . . P A 2
S222 S 0.4356(6) 0.3091(2) 0.8147(14) 0.0200(8) Uiso 0.603(3) 1 d . . P A 2
N211 N 0.335(2) 0.3735(8) 0.200(4) 0.0200(8) Uiso 0.603(3) 1 d . . P A 2
N213 N 0.419(2) 0.3094(8) 0.330(4) 0.0200(8) Uiso 0.603(3) 1 d . . P A 2
N214 N 0.337(2) 0.2318(8) 0.346(4) 0.0200(8) Uiso 0.603(3) 1 d . . P A 2
H21A H 0.398028 0.235758 0.333775 0.024 Uiso 0.603(3) 1 calc R U P A 2
H21B H 0.320465 0.206821 0.293833 0.024 Uiso 0.603(3) 1 calc R U P A 2
N221 N 0.336(2) 0.2946(8) 0.702(4) 0.0200(8) Uiso 0.603(3) 1 d . . P A 2
N223 N 0.415(2) 0.3593(8) 0.822(4) 0.0200(8) Uiso 0.603(3) 1 d . . P A 2
N224 N 0.333(2) 0.4367(8) 0.841(4) 0.019(6) Uiso 0.603(3) 1 d . . P A 2
H22A H 0.311606 0.460884 0.788055 0.022 Uiso 0.603(3) 1 calc R U P A 2
H22B H 0.394340 0.434898 0.829256 0.022 Uiso 0.603(3) 1 calc R U P A 2
C211 C 0.283(2) 0.3403(10) 0.169(5) 0.0200(8) Uiso 0.603(3) 1 d . . P A 2
C212 C 0.334(2) 0.3032(10) 0.248(5) 0.0200(8) Uiso 0.603(3) 1 d . . P A 2
C214 C 0.284(2) 0.2639(12) 0.245(7) 0.0200(8) Uiso 0.603(3) 1 d . . P A 2
C215 C 0.207(2) 0.2593(10) 0.160(5) 0.0200(8) Uiso 0.603(3) 1 d . . P A 2
H215 H 0.180085 0.232542 0.147399 0.024 Uiso 0.603(3) 1 calc R U P A 2
C216 C 0.154(2) 0.2966(10) 0.074(5) 0.0200(8) Uiso 0.603(3) 1 d . . P A 2
H216 H 0.092657 0.293145 0.014893 0.024 Uiso 0.603(3) 1 calc R U P A 2
C217 C 0.194(2) 0.3355(10) 0.081(5) 0.0200(8) Uiso 0.603(3) 1 d . . P A 2
H217 H 0.160409 0.358594 0.026272 0.024 Uiso 0.603(3) 1 calc R U P A 2
C221 C 0.286(2) 0.3266(10) 0.671(5) 0.020(6) Uiso 0.603(3) 1 d . . P A 2
C222 C 0.333(3) 0.3647(11) 0.745(5) 0.021(7) Uiso 0.603(3) 1 d . . P A 2
C224 C 0.284(3) 0.4018(14) 0.744(8) 0.006(7) Uiso 0.603(3) 1 d . . P A 2
C225 C 0.200(2) 0.4050(10) 0.660(5) 0.014(6) Uiso 0.603(3) 1 d . . P A 2
H225 H 0.169739 0.431088 0.651758 0.017 Uiso 0.603(3) 1 calc R U P A 2
C226 C 0.152(2) 0.3683(9) 0.578(5) 0.017(6) Uiso 0.603(3) 1 d . . P A 2
H226 H 0.090960 0.371323 0.517505 0.020 Uiso 0.603(3) 1 calc R U P A 2
C227 C 0.193(2) 0.3279(10) 0.586(5) 0.018(6) Uiso 0.603(3) 1 d . . P A 2
H227 H 0.160209 0.304006 0.538859 0.022 Uiso 0.603(3) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I311 Zn31 2.521(3) . ?
I312 Zn31 2.557(3) . ?
Zn31 N311 2.095(15) 2_565 ?
Zn31 N314 2.129(16) . ?
S312 N311 1.650(16) . ?
S312 N313 1.644(15) . ?
N311 C311 1.34(2) . ?
N313 C312 1.34(3) . ?
N314 H31A 0.9100 . ?
N314 H31B 0.9100 . ?
N314 C314 1.43(2) . ?
C311 C312 1.43(2) . ?
C311 C317 1.39(3) . ?
C312 C314 1.44(3) . ?
C314 C315 1.28(3) . ?
C315 H315 0.9500 . ?
C315 C316 1.52(3) . ?
C316 H316 0.9500 . ?
C316 C317 1.33(2) . ?
C317 H317 0.9500 . ?
I111 Zn11 2.549(11) . ?
I112 Zn11 2.523(8) . ?
I121 Zn12 2.383(11) . ?
I122 Zn12 2.535(12) . ?
Zn11 N111 2.07(5) . ?
Zn11 N124 2.15(5) 1_556 ?
Zn12 N114 2.12(5) . ?
Zn12 N121 2.08(4) . ?
S112 N111 1.65(6) . ?
S112 N113 1.53(4) . ?
S122 N121 1.63(5) . ?
S122 N123 1.54(5) . ?
N111 C111 1.37(7) . ?
N113 C112 1.33(7) . ?
N114 H11A 0.9100 . ?
N114 H11B 0.9100 . ?
N114 C114 1.49(10) . ?
N121 C121 1.39(7) . ?
N123 C122 1.42(8) . ?
N124 H12A 0.9100 . ?
N124 H12B 0.9100 . ?
N124 C124 1.45(8) . ?
C111 C112 1.35(8) . ?
C111 C117 1.50(8) . ?
C112 C114 1.41(11) . ?
C114 C115 1.48(10) . ?
C115 H115 0.9500 . ?
C115 C116 1.25(8) . ?
C116 H116 0.9500 . ?
C116 C117 1.41(7) . ?
C117 H117 0.9500 . ?
C121 C122 1.39(8) . ?
C121 C127 1.41(9) . ?
C122 C124 1.42(9) . ?
C124 C125 1.44(8) . ?
C125 H125 0.9500 . ?
C125 C126 1.30(8) . ?
C126 H126 0.9500 . ?
C126 C127 1.44(7) . ?
C127 H127 0.9500 . ?
I211 Zn21 2.451(7) . ?
I212 Zn21 2.558(7) . ?
I221 Zn22 2.540(7) . ?
I222 Zn22 2.541(10) . ?
Zn21 N214 2.14(3) . ?
Zn21 N221 2.08(3) . ?
Zn22 N211 2.08(3) . ?
Zn22 N224 2.13(3) 1_554 ?
S212 N211 1.63(3) . ?
S212 N213 1.67(3) . ?
S222 N221 1.64(3) . ?
S222 N223 1.66(3) . ?
N211 C211 1.32(4) . ?
N213 C212 1.32(5) . ?
N214 H21A 0.9100 . ?
N214 H21B 0.9100 . ?
N214 C214 1.44(5) . ?
N221 C221 1.28(4) . ?
N223 C222 1.27(5) . ?
N224 H22A 0.9100 . ?
N224 H22B 0.9100 . ?
N224 C224 1.47(5) . ?
C211 C212 1.49(5) . ?
C211 C217 1.40(5) . ?
C212 C214 1.47(5) . ?
C214 C215 1.23(5) . ?
C215 H215 0.9500 . ?
C215 C216 1.53(5) . ?
C216 H216 0.9500 . ?
C216 C217 1.39(5) . ?
C217 H217 0.9500 . ?
C221 C222 1.48(5) . ?
C221 C227 1.43(5) . ?
C222 C224 1.40(6) . ?
C224 C225 1.31(5) . ?
C225 H225 0.9500 . ?
C225 C226 1.47(5) . ?
C226 H226 0.9500 . ?
C226 C227 1.43(4) . ?
C227 H227 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
I311 Zn31 I312 118.54(11) . . ?
N311 Zn31 I311 114.0(4) 2_565 . ?
N311 Zn31 I312 100.0(5) 2_565 . ?
N311 Zn31 N314 100.7(6) 2_565 . ?
N314 Zn31 I311 106.7(5) . . ?
N314 Zn31 I312 115.5(4) . . ?
N313 S312 N311 98.8(8) . . ?
S312 N311 Zn31 117.7(8) . 2_564 ?
C311 N311 Zn31 133.4(13) . 2_564 ?
C311 N311 S312 108.8(12) . . ?
C312 N313 S312 105.5(12) . . ?
Zn31 N314 H31A 109.6 . . ?
Zn31 N314 H31B 109.6 . . ?
H31A N314 H31B 108.1 . . ?
C314 N314 Zn31 110.2(12) . . ?
C314 N314 H31A 109.6 . . ?
C314 N314 H31B 109.6 . . ?
N311 C311 C312 110.4(16) . . ?
N311 C311 C317 128.0(17) . . ?
C317 C311 C312 121.6(16) . . ?
N313 C312 C311 116.5(15) . . ?
N313 C312 C314 125.0(16) . . ?
C311 C312 C314 118.2(17) . . ?
N314 C314 C312 115.2(16) . . ?
C315 C314 N314 125.3(19) . . ?
C315 C314 C312 119.5(19) . . ?
C314 C315 H315 119.4 . . ?
C314 C315 C316 121.3(19) . . ?
C316 C315 H315 119.4 . . ?
C315 C316 H316 120.1 . . ?
C317 C316 C315 119.8(18) . . ?
C317 C316 H316 120.1 . . ?
C311 C317 H317 120.5 . . ?
C316 C317 C311 119.0(18) . . ?
C316 C317 H317 120.5 . . ?
I112 Zn11 I111 130.0(3) . . ?
N111 Zn11 I111 88.1(15) . . ?
N111 Zn11 I112 112.0(15) . . ?
N111 Zn11 N124 105.4(19) . 1_556 ?
N124 Zn11 I111 112.7(14) 1_556 . ?
N124 Zn11 I112 105.5(14) 1_556 . ?
I121 Zn12 I122 129.4(4) . . ?
N114 Zn12 I121 112.2(12) . . ?
N114 Zn12 I122 106.7(12) . . ?
N121 Zn12 I121 90.4(14) . . ?
N121 Zn12 I122 111.0(14) . . ?
N121 Zn12 N114 103.3(18) . . ?
N113 S112 N111 97(3) . . ?
N123 S122 N121 100(3) . . ?
S112 N111 Zn11 118(3) . . ?
C111 N111 Zn11 136(4) . . ?
C111 N111 S112 105(4) . . ?
C112 N113 S112 112(4) . . ?
Zn12 N114 H11A 109.2 . . ?
Zn12 N114 H11B 109.2 . . ?
H11A N114 H11B 107.9 . . ?
C114 N114 Zn12 112(5) . . ?
C114 N114 H11A 109.2 . . ?
C114 N114 H11B 109.2 . . ?
S122 N121 Zn12 120(3) . . ?
C121 N121 Zn12 132(4) . . ?
C121 N121 S122 107(4) . . ?
C122 N123 S122 109(4) . . ?
Zn11 N124 H12A 109.8 1_554 . ?
Zn11 N124 H12B 109.8 1_554 . ?
H12A N124 H12B 108.2 . . ?
C124 N124 Zn11 109(4) . 1_554 ?
C124 N124 H12A 109.8 . . ?
C124 N124 H12B 109.8 . . ?
N111 C111 C117 124(5) . . ?
C112 C111 N111 114(5) . . ?
C112 C111 C117 122(5) . . ?
N113 C112 C111 111(5) . . ?
N113 C112 C114 128(6) . . ?
C111 C112 C114 121(6) . . ?
N114 C114 C115 119(7) . . ?
C112 C114 N114 120(7) . . ?
C112 C114 C115 118(7) . . ?
C114 C115 H115 122.5 . . ?
C116 C115 C114 115(6) . . ?
C116 C115 H115 122.5 . . ?
C115 C116 H116 113.6 . . ?
C115 C116 C117 133(6) . . ?
C117 C116 H116 113.6 . . ?
C111 C117 H117 125.4 . . ?
C116 C117 C111 109(5) . . ?
C116 C117 H117 125.4 . . ?
N121 C121 C122 112(5) . . ?
N121 C121 C127 130(5) . . ?
C122 C121 C127 118(5) . . ?
C121 C122 N123 111(5) . . ?
C121 C122 C124 123(6) . . ?
C124 C122 N123 125(5) . . ?
C122 C124 N124 123(6) . . ?
C122 C124 C125 117(6) . . ?
C125 C124 N124 119(6) . . ?
C124 C125 H125 120.7 . . ?
C126 C125 C124 119(6) . . ?
C126 C125 H125 120.7 . . ?
C125 C126 H126 117.2 . . ?
C125 C126 C127 126(6) . . ?
C127 C126 H126 117.2 . . ?
C121 C127 C126 117(5) . . ?
C121 C127 H127 121.5 . . ?
C126 C127 H127 121.5 . . ?
I211 Zn21 I212 113.7(2) . . ?
N214 Zn21 I211 104.5(8) . . ?
N214 Zn21 I212 116.6(8) . . ?
N221 Zn21 I211 124.2(9) . . ?
N221 Zn21 I212 98.0(9) . . ?
N221 Zn21 N214 99.9(11) . . ?
I221 Zn22 I222 115.4(3) . . ?
N211 Zn22 I221 121.3(9) . . ?
N211 Zn22 I222 99.1(9) . . ?
N211 Zn22 N224 101.2(11) . 1_554 ?
N224 Zn22 I221 103.5(8) 1_554 . ?
N224 Zn22 I222 116.1(8) 1_554 . ?
N211 S212 N213 100.1(15) . . ?
N221 S222 N223 98.0(15) . . ?
S212 N211 Zn22 118.9(16) . . ?
C211 N211 Zn22 132(3) . . ?
C211 N211 S212 109(2) . . ?
C212 N213 S212 104(2) . . ?
Zn21 N214 H21A 109.6 . . ?
Zn21 N214 H21B 109.6 . . ?
H21A N214 H21B 108.2 . . ?
C214 N214 Zn21 110(2) . . ?
C214 N214 H21A 109.6 . . ?
C214 N214 H21B 109.6 . . ?
S222 N221 Zn21 119.0(15) . . ?
C221 N221 Zn21 133(3) . . ?
C221 N221 S222 108(2) . . ?
C222 N223 S222 107(3) . . ?
Zn22 N224 H22A 109.9 1_556 . ?
Zn22 N224 H22B 109.9 1_556 . ?
H22A N224 H22B 108.3 . . ?
C224 N224 H22A 109.9 . . ?
C224 N224 H22B 109.9 . . ?
N211 C211 C212 110(3) . . ?
N211 C211 C217 131(3) . . ?
C217 C211 C212 119(3) . . ?
N213 C212 C211 117(3) . . ?
N213 C212 C214 126(3) . . ?
C214 C212 C211 118(3) . . ?
N214 C214 C212 112(3) . . ?
C215 C214 N214 125(4) . . ?
C215 C214 C212 123(4) . . ?
C214 C215 H215 120.1 . . ?
C214 C215 C216 120(4) . . ?
C216 C215 H215 120.1 . . ?
C215 C216 H216 119.6 . . ?
C217 C216 C215 121(3) . . ?
C217 C216 H216 119.6 . . ?
C211 C217 H217 120.5 . . ?
C216 C217 C211 119(3) . . ?
C216 C217 H217 120.5 . . ?
N221 C221 C222 112(3) . . ?
N221 C221 C227 127(3) . . ?
C227 C221 C222 121(3) . . ?
N223 C222 C221 115(3) . . ?
N223 C222 C224 125(4) . . ?
C224 C222 C221 120(3) . . ?
C222 C224 N224 116(3) . . ?
C225 C224 N224 122(4) . . ?
C225 C224 C222 122(4) . . ?
C224 C225 H225 120.1 . . ?
C224 C225 C226 120(3) . . ?
C226 C225 H225 120.1 . . ?
C225 C226 H226 118.5 . . ?
C227 C226 C225 123(3) . . ?
C227 C226 H226 118.5 . . ?
C221 C227 C226 115(3) . . ?
C221 C227 H227 122.7 . . ?
C226 C227 H227 122.7 . . ?

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
Zn31 N311 C311 C312 179.1(13) 2_564 . . . ?
Zn31 N311 C311 C317 0(3) 2_564 . . . ?
Zn31 N314 C314 C312 87.3(16) . . . . ?
Zn31 N314 C314 C315 -93(2) . . . . ?
S312 N311 C311 C312 -2.3(19) . . . . ?
S312 N311 C311 C317 178.7(18) . . . . ?
S312 N313 C312 C311 0(2) . . . . ?
S312 N313 C312 C314 -173.0(15) . . . . ?
N311 S312 N313 C312 -1.0(14) . . . . ?
N311 C311 C312 N313 2(2) . . . . ?
N311 C311 C312 C314 175.0(16) . . . . ?
N311 C311 C317 C316 178.9(19) . . . . ?
N313 S312 N311 Zn31 -179.1(9) . . . 2_564 ?
N313 S312 N311 C311 2.0(14) . . . . ?
N313 C312 C314 N314 2(3) . . . . ?
N313 C312 C314 C315 -177.5(19) . . . . ?
N314 C314 C315 C316 172.7(17) . . . . ?
C311 C312 C314 N314 -170.6(17) . . . . ?
C311 C312 C314 C315 10(3) . . . . ?
C312 C311 C317 C316 0(3) . . . . ?
C312 C314 C315 C316 -8(3) . . . . ?
C314 C315 C316 C317 2(3) . . . . ?
C315 C316 C317 C311 2(3) . . . . ?
C317 C311 C312 N313 -179.3(18) . . . . ?
C317 C311 C312 C314 -6(3) . . . . ?
Zn11 N111 C111 C112 179(4) . . . . ?
Zn11 N111 C111 C117 5(10) . . . . ?
Zn11 N124 C124 C122 73(7) 1_554 . . . ?
Zn11 N124 C124 C125 -94(7) 1_554 . . . ?
Zn12 N114 C114 C112 -76(8) . . . . ?
Zn12 N114 C114 C115 88(8) . . . . ?
Zn12 N121 C121 C122 179(4) . . . . ?
Zn12 N121 C121 C127 -4(10) . . . . ?
S112 N111 C111 C112 -9(6) . . . . ?
S112 N111 C111 C117 177(5) . . . . ?
S112 N113 C112 C111 -2(6) . . . . ?
S112 N113 C112 C114 -174(7) . . . . ?
S122 N121 C121 C122 10(6) . . . . ?
S122 N121 C121 C127 -173(6) . . . . ?
S122 N123 C122 C121 2(6) . . . . ?
S122 N123 C122 C124 174(6) . . . . ?
N111 S112 N113 C112 -3(4) . . . . ?
N111 C111 C112 N113 8(7) . . . . ?
N111 C111 C112 C114 180(7) . . . . ?
N111 C111 C117 C116 179(6) . . . . ?
N113 S112 N111 Zn11 -180(3) . . . . ?
N113 S112 N111 C111 7(4) . . . . ?
N113 C112 C114 N114 -15(13) . . . . ?
N113 C112 C114 C115 -179(6) . . . . ?
N114 C114 C115 C116 -179(7) . . . . ?
N121 S122 N123 C122 4(5) . . . . ?
N121 C121 C122 N123 -8(7) . . . . ?
N121 C121 C122 C124 180(6) . . . . ?
N121 C121 C127 C126 -175(6) . . . . ?
N123 S122 N121 Zn12 -179(3) . . . . ?
N123 S122 N121 C121 -8(5) . . . . ?
N123 C122 C124 N124 14(11) . . . . ?
N123 C122 C124 C125 -179(6) . . . . ?
N124 C124 C125 C126 176(6) . . . . ?
C111 C112 C114 N114 175(6) . . . . ?
C111 C112 C114 C115 10(12) . . . . ?
C112 C111 C117 C116 5(8) . . . . ?
C112 C114 C115 C116 -15(11) . . . . ?
C114 C115 C116 C117 17(11) . . . . ?
C115 C116 C117 C111 -12(10) . . . . ?
C117 C111 C112 N113 -178(5) . . . . ?
C117 C111 C112 C114 -6(10) . . . . ?
C121 C122 C124 N124 -175(6) . . . . ?
C121 C122 C124 C125 -8(10) . . . . ?
C122 C121 C127 C126 2(9) . . . . ?
C122 C124 C125 C126 8(10) . . . . ?
C124 C125 C126 C127 -5(10) . . . . ?
C125 C126 C127 C121 -1(10) . . . . ?
C127 C121 C122 N123 175(5) . . . . ?
C127 C121 C122 C124 2(10) . . . . ?
Zn21 N214 C214 C212 89(4) . . . . ?
Zn21 N214 C214 C215 -94(5) . . . . ?
Zn21 N221 C221 C222 179(2) . . . . ?
Zn21 N221 C221 C227 3(6) . . . . ?
Zn22 N211 C211 C212 -179(2) . . . . ?
Zn22 N211 C211 C217 0(6) . . . . ?
Zn22 N224 C224 C222 -88(4) 1_556 . . . ?
Zn22 N224 C224 C225 93(5) 1_556 . . . ?
S212 N211 C211 C212 0(4) . . . . ?
S212 N211 C211 C217 -180(4) . . . . ?
S212 N213 C212 C211 0(4) . . . . ?
S212 N213 C212 C214 -173(3) . . . . ?
S222 N221 C221 C222 1(4) . . . . ?
S222 N221 C221 C227 -176(3) . . . . ?
S222 N223 C222 C221 -1(4) . . . . ?
S222 N223 C222 C224 171(4) . . . . ?
N211 S212 N213 C212 0(3) . . . . ?
N211 C211 C212 N213 0(5) . . . . ?
N211 C211 C212 C214 174(3) . . . . ?
N211 C211 C217 C216 -178(4) . . . . ?
N213 S212 N211 Zn22 179.4(17) . . . . ?
N213 S212 N211 C211 0(3) . . . . ?
N213 C212 C214 N214 0(6) . . . . ?
N213 C212 C214 C215 -177(4) . . . . ?
N214 C214 C215 C216 175(4) . . . . ?
N221 S222 N223 C222 2(3) . . . . ?
N221 C221 C222 N223 1(5) . . . . ?
N221 C221 C222 C224 -172(4) . . . . ?
N221 C221 C227 C226 177(4) . . . . ?
N223 S222 N221 Zn21 179.7(17) . . . . ?
N223 S222 N221 C221 -1(3) . . . . ?
N223 C222 C224 N224 0(7) . . . . ?
N223 C222 C224 C225 180(4) . . . . ?
N224 C224 C225 C226 -175(4) . . . . ?
C211 C212 C214 N214 -173(3) . . . . ?
C211 C212 C214 C215 10(7) . . . . ?
C212 C211 C217 C216 2(5) . . . . ?
C212 C214 C215 C216 -9(7) . . . . ?
C214 C215 C216 C217 4(6) . . . . ?
C215 C216 C217 C211 0(5) . . . . ?
C217 C211 C212 N213 180(3) . . . . ?
C217 C211 C212 C214 -6(5) . . . . ?
C221 C222 C224 N224 172(4) . . . . ?
C221 C222 C224 C225 -8(7) . . . . ?
C222 C221 C227 C226 1(5) . . . . ?
C222 C224 C225 C226 5(7) . . . . ?
C224 C225 C226 C227 0(6) . . . . ?
C225 C226 C227 C221 -3(5) . . . . ?
C227 C221 C222 N223 178(3) . . . . ?
C227 C221 C222 C224 5(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.63(7)
2 0.37(7)

_exptl_crystal_preparation       Luminescent
