# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2023

####################################################################### 
# 
# 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_mo_t_20230411_f_300k_0m
_database_code_depnum_ccdc_archive 'CCDC 2280314'
loop_
_audit_author_name
_audit_author_address
'Lirong Zhang'
;Inner  Mongolia Normal University
China
;
_audit_update_record             
;
2023-07-09 deposited with the CCDC.	2023-10-23 downloaded from the CCDC.
;
_audit_creation_date             2023-04-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C12 H32 N8 Sb2 Se5 Zn2)'
_chemical_formula_sum            'C24 H64 N16 Sb4 Se10 Zn4'
_chemical_formula_weight         2114.99
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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                   30.4965(11)
_cell_length_b                   7.8250(2)
_cell_length_c                   23.6797(8)
_cell_angle_alpha                90
_cell_angle_beta                 94.921(2)
_cell_angle_gamma                90
_cell_volume                     5630.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8742
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      20.48
_cell_measurement_theta_min      2.50
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.064
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.5637
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.495
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3936
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1320
_diffrn_reflns_av_unetI/netI     0.0744
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            97277
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.090
_diffrn_reflns_theta_min         2.093
_diffrn_ambient_temperature      301.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5380
_reflns_number_total             9799
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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         0.974
_refine_diff_density_min         -0.999
_refine_diff_density_rms         0.199
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         9799
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1100
_refine_ls_R_factor_gt           0.0418
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0057P)²+22.1091P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0642
_refine_ls_wR_factor_ref         0.0874
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 N8(H8A,H8B), N4(H4A,H4B), N1(H1A,H1B), N6(H6A,H6B), N3(H3A,H3B), C1(H1C,H1D),
 C5(H5A,H5B), C11(H11A,H11B), C2(H2A,H2B), C8(H8C,H8D), C3(H3C,H3D), C12(H12A,
 H12B), C4(H4C,H4D), C10(H10A,H10B), C9(H9A,H9B), C7(H7A,H7B)
;
_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
Sb1 Sb 0.66516(2) 0.68760(4) 0.27506(2) 0.03541(9) Uani 1 1 d . . . . .
Sb2 Sb 0.54954(2) 0.81493(4) 0.19536(2) 0.03570(9) Uani 1 1 d . . . . .
Se03 Se 0.58350(2) 0.58011(6) 0.26323(2) 0.03545(13) Uani 1 1 d . . . . .
Se1 Se 0.70348(2) 0.39676(7) 0.27064(2) 0.03788(13) Uani 1 1 d . . . . .
Zn1 Zn 0.68688(2) 0.33326(7) 0.16825(3) 0.03366(14) Uani 1 1 d . . . . .
Se4 Se 0.58576(2) 1.08240(7) 0.23626(2) 0.04881(16) Uani 1 1 d . . . . .
Zn2 Zn 0.57191(2) 1.11628(7) 0.33663(2) 0.03460(14) Uani 1 1 d . . . . .
Se2 Se 0.67106(2) 0.73709(9) 0.37964(3) 0.05193(17) Uani 1 1 d . . . . .
Se3 Se 0.59061(3) 0.79386(7) 0.10999(2) 0.05704(19) Uani 1 1 d . . . . .
N2 N 0.68079(14) 0.2812(5) 0.06636(17) 0.0335(10) Uani 1 1 d . . . . .
N8 N 0.56299(14) 0.8785(5) 0.37211(17) 0.0359(10) Uani 1 1 d . . . . .
H8A H 0.545347 0.817034 0.348072 0.043 Uiso 1 1 calc R . . . .
H8B H 0.588878 0.825375 0.376355 0.043 Uiso 1 1 calc R . . . .
N4 N 0.62194(14) 0.3868(5) 0.14495(18) 0.0396(11) Uani 1 1 d . . . . .
H4A H 0.605771 0.347533 0.171679 0.048 Uiso 1 1 calc R . . . .
H4B H 0.618570 0.499784 0.143485 0.048 Uiso 1 1 calc R . . . .
N1 N 0.69681(15) 0.0724(5) 0.16336(18) 0.0406(11) Uani 1 1 d . . . . .
H1A H 0.716396 0.040674 0.191427 0.049 Uiso 1 1 calc R . . . .
H1B H 0.671640 0.018854 0.168077 0.049 Uiso 1 1 calc R . . . .
N6 N 0.51806(16) 1.2865(6) 0.3294(2) 0.0451(11) Uani 1 1 d . . . . .
H6A H 0.521120 1.357700 0.300723 0.054 Uiso 1 1 calc R . . . .
H6B H 0.493416 1.227144 0.321390 0.054 Uiso 1 1 calc R . . . .
N3 N 0.73407(16) 0.4986(6) 0.13712(18) 0.0444(11) Uani 1 1 d . . . . .
H3A H 0.734849 0.594996 0.157119 0.053 Uiso 1 1 calc R . . . .
H3B H 0.760463 0.449853 0.142614 0.053 Uiso 1 1 calc R . . . .
N7 N 0.56438(16) 1.1864(5) 0.43218(18) 0.0407(11) Uani 1 1 d . . . . .
N5 N 0.63442(18) 1.2128(8) 0.3629(2) 0.0703(17) Uani 1 1 d . . . . .
C1 C 0.71247(19) 0.0194(6) 0.1093(2) 0.0445(14) Uani 1 1 d . . . . .
H1C H 0.711701 -0.104236 0.106525 0.053 Uiso 1 1 calc R . . . .
H1D H 0.742732 0.056015 0.107675 0.053 Uiso 1 1 calc R . . . .
C5 C 0.63784(18) 0.3476(7) 0.0469(2) 0.0403(13) Uani 1 1 d . . . . .
H5A H 0.627818 0.294377 0.011140 0.048 Uiso 1 1 calc R . . . .
H5B H 0.639949 0.469743 0.040650 0.048 Uiso 1 1 calc R . . . .
C11 C 0.5444(2) 0.8826(7) 0.4265(2) 0.0456(14) Uani 1 1 d . . . . .
H11A H 0.549702 0.773867 0.445635 0.055 Uiso 1 1 calc R . . . .
H11B H 0.512874 0.899556 0.420657 0.055 Uiso 1 1 calc R . . . .
C2 C 0.68427(19) 0.0957(6) 0.0598(2) 0.0417(13) Uani 1 1 d . . . . .
H2A H 0.697192 0.070073 0.024712 0.050 Uiso 1 1 calc R . . . .
H2B H 0.655128 0.045234 0.057726 0.050 Uiso 1 1 calc R . . . .
C8 C 0.5140(2) 1.3860(7) 0.3809(3) 0.0580(18) Uani 1 1 d . . . . .
H8C H 0.484597 1.434140 0.379919 0.070 Uiso 1 1 calc R . . . .
H8D H 0.534832 1.479830 0.382426 0.070 Uiso 1 1 calc R . . . .
C3 C 0.7255(2) 0.5410(7) 0.0767(2) 0.0472(14) Uani 1 1 d . . . . .
H3C H 0.750837 0.598638 0.063303 0.057 Uiso 1 1 calc R . . . .
H3D H 0.700292 0.616289 0.071017 0.057 Uiso 1 1 calc R . . . .
C12 C 0.71666(19) 0.3750(6) 0.0442(2) 0.0398(13) Uani 1 1 d . . . . .
H12A H 0.709228 0.400280 0.004407 0.048 Uiso 1 1 calc R . . . .
H12B H 0.743025 0.305063 0.047203 0.048 Uiso 1 1 calc R . . . .
C4 C 0.60479(18) 0.3137(7) 0.0898(2) 0.0439(13) Uani 1 1 d . . . . .
H4C H 0.576775 0.365882 0.077288 0.053 Uiso 1 1 calc R . . . .
H4D H 0.600305 0.191654 0.093539 0.053 Uiso 1 1 calc R . . . .
C10 C 0.5644(2) 1.0227(7) 0.4629(2) 0.0490(15) Uani 1 1 d . . . . .
H10A H 0.548007 1.035647 0.495972 0.059 Uiso 1 1 calc R . . . .
H10B H 0.594421 0.992335 0.475852 0.059 Uiso 1 1 calc R . . . .
C6 C 0.6441(2) 1.2356(9) 0.4240(3) 0.0581(17) Uani 1 1 d . . . . .
C9 C 0.5224(2) 1.2776(8) 0.4332(3) 0.0598(18) Uani 1 1 d . . . . .
H9A H 0.523186 1.349492 0.466646 0.072 Uiso 1 1 calc R . . . .
H9B H 0.498672 1.195794 0.435119 0.072 Uiso 1 1 calc R . . . .
C7 C 0.6030(2) 1.2917(8) 0.4503(3) 0.064(2) Uani 1 1 d . . . . .
H7A H 0.608307 1.285910 0.491249 0.077 Uiso 1 1 calc R . . . .
H7B H 0.596767 1.409802 0.440109 0.077 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
Sb1 Se03 2.6207(6) . ?
Sb1 Se1 2.5646(6) . ?
Sb1 Se2 2.4978(7) . ?
Sb2 Se03 2.5973(6) . ?
Sb2 Se4 2.5210(7) . ?
Sb2 Se3 2.4734(7) . ?
Se1 Zn1 2.4842(8) . ?
Zn1 N2 2.438(4) . ?
Zn1 N4 2.053(4) . ?
Zn1 N1 2.068(4) . ?
Zn1 N3 2.114(4) . ?
Se4 Zn2 2.4637(8) . ?
Zn2 N8 2.069(4) . ?
Zn2 N6 2.110(5) . ?
Zn2 N7 2.358(4) . ?
Zn2 N5 2.094(5) . ?
N2 C5 1.447(6) . ?
N2 C2 1.465(6) . ?
N2 C12 1.452(6) . ?
N8 C11 1.452(6) . ?
N4 C4 1.480(7) . ?
N1 C1 1.465(7) . ?
N6 C8 1.461(7) . ?
N3 C3 1.470(7) . ?
N7 C10 1.472(7) . ?
N7 C9 1.468(7) . ?
N7 C7 1.471(7) . ?
N5 C6 1.463(8) . ?
C1 C2 1.515(7) . ?
C5 C4 1.514(8) . ?
C11 C10 1.491(7) . ?
C8 C9 1.505(8) . ?
C3 C12 1.522(7) . ?
C6 C7 1.511(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Se1 Sb1 Se03 98.22(2) . . ?
Se2 Sb1 Se03 98.21(2) . . ?
Se2 Sb1 Se1 100.59(2) . . ?
Se4 Sb2 Se03 102.20(2) . . ?
Se3 Sb2 Se03 104.81(2) . . ?
Se3 Sb2 Se4 97.67(2) . . ?
Sb2 Se03 Sb1 99.43(2) . . ?
Zn1 Se1 Sb1 99.32(2) . . ?
N2 Zn1 Se1 172.33(11) . . ?
N4 Zn1 Se1 109.43(12) . . ?
N4 Zn1 N2 77.19(16) . . ?
N4 Zn1 N1 109.21(18) . . ?
N4 Zn1 N3 116.81(18) . . ?
N1 Zn1 Se1 103.50(12) . . ?
N1 Zn1 N2 77.23(15) . . ?
N1 Zn1 N3 118.49(18) . . ?
N3 Zn1 Se1 97.47(12) . . ?
N3 Zn1 N2 75.73(15) . . ?
Zn2 Se4 Sb2 110.75(3) . . ?
N8 Zn2 Se4 109.53(11) . . ?
N8 Zn2 N6 118.16(17) . . ?
N8 Zn2 N7 78.03(15) . . ?
N8 Zn2 N5 110.6(2) . . ?
N6 Zn2 Se4 100.75(13) . . ?
N6 Zn2 N7 77.98(17) . . ?
N7 Zn2 Se4 171.66(11) . . ?
N5 Zn2 Se4 95.62(15) . . ?
N5 Zn2 N6 118.6(2) . . ?
N5 Zn2 N7 78.04(19) . . ?
C5 N2 Zn1 104.2(3) . . ?
C5 N2 C2 113.2(4) . . ?
C5 N2 C12 113.1(4) . . ?
C2 N2 Zn1 105.7(3) . . ?
C12 N2 Zn1 106.1(3) . . ?
C12 N2 C2 113.5(4) . . ?
C11 N8 Zn2 114.5(3) . . ?
C4 N4 Zn1 114.7(3) . . ?
C1 N1 Zn1 112.9(3) . . ?
C8 N6 Zn2 113.0(4) . . ?
C3 N3 Zn1 114.1(3) . . ?
C10 N7 Zn2 106.0(3) . . ?
C9 N7 Zn2 106.6(3) . . ?
C9 N7 C10 112.2(5) . . ?
C9 N7 C7 113.6(5) . . ?
C7 N7 Zn2 105.6(3) . . ?
C7 N7 C10 112.1(5) . . ?
C6 N5 Zn2 116.0(4) . . ?
N1 C1 C2 111.0(4) . . ?
N2 C5 C4 111.1(4) . . ?
N8 C11 C10 111.0(4) . . ?
N2 C2 C1 110.5(4) . . ?
N6 C8 C9 111.4(5) . . ?
N3 C3 C12 108.0(4) . . ?
N2 C12 C3 110.8(4) . . ?
N4 C4 C5 108.6(4) . . ?
N7 C10 C11 111.8(4) . . ?
N5 C6 C7 109.9(5) . . ?
N7 C9 C8 110.4(5) . . ?
N7 C7 C6 112.8(5) . . ?

_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_230426c_0m_pl
_database_code_depnum_ccdc_archive 'CCDC 2280315'
loop_
_audit_author_name
_audit_author_address
'Lirong Zhang'
;Inner  Mongolia Normal University
China
;
_audit_update_record             
;
2023-07-09 deposited with the CCDC.	2023-10-23 downloaded from the CCDC.
;
_audit_creation_date             2023-05-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H48 N10 S6 Sb2 Zn2'
_chemical_formula_sum            'C16 H48 N10 S6 Sb2 Zn2'
_chemical_formula_weight         947.24
_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'
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'
Sb Sb -0.5866 1.5461 '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      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+3/4, x+1/4, z+1/4'
'-x+1/2, -y, z+1/2'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-y+5/4, x+3/4, z+3/4'
'-x+1, -y+1/2, z+1'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'y-3/4, -x-1/4, -z-1/4'
'x-1/2, y, -z-1/2'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'y-1/4, -x+1/4, -z+1/4'
'x, y+1/2, -z'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   25.9513(11)
_cell_length_b                   25.9513(11)
_cell_length_c                   9.8863(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6658.1(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9999
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      2.50
_shelx_estimated_absorpt_T_max   0.279
_shelx_estimated_absorpt_T_min   0.279
_exptl_absorpt_coefficient_mu    3.432
_exptl_absorpt_correction_T_max  0.165
_exptl_absorpt_correction_T_min  0.143
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker,2016/2)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.890
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3776
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0704
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            71281
_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         27.120
_diffrn_reflns_theta_min         3.129
_diffrn_ambient_temperature      273.15
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3135
_reflns_number_total             3679
_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       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.751
_refine_diff_density_min         -3.424
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         3679
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0472
_refine_ls_restrained_S_all      1.094
_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)+(0.0476P)²+111.8368P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1145
_refine_ls_wR_factor_ref         0.1207
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups, All N(H,H) groups, All N(H,H,H) groups
2. Rigid bond restraints
 S1, S3, Sb1, S2, S2
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0002
3. Uiso/Uaniso restraints and constraints
Uanis(Zn1) = Uanis(S3)
4.a Ternary CH refined with riding coordinates:
 N2(H2), N3(H3), N5(H5)
4.b Secondary CH2 refined with riding coordinates:
 N4(H4A,H4B), C1(H1D,H1E), C4(H4C,H4D), C6(H6A,H6B), C8(H8A,H8B), C2(H2A,H2B),
 C5(H5A,H5B), C3(H3A,H3B), C7(H7A,H7B)
4.c Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Zn1 Zn 0.06357(3) -0.06909(3) 0.14326(8) 0.03123(17) Uani 1 1 d . . . . .
Sb1 Sb 0.01977(2) 0.04741(2) 0.39727(4) 0.02279(13) Uani 1 1 d . U . . .
S3 S 0.05174(6) 0.02871(6) 0.17981(16) 0.03123(17) Uani 1 1 d . U . . .
S2 S 0.06388(5) -0.00511(6) 0.56886(16) 0.0261(3) Uani 1 1 d . U . . .
S1 S 0.01301(6) 0.13254(6) 0.46471(17) 0.0305(3) Uani 1 1 d . U . . .
N2 N 0.0777(2) -0.0570(2) -0.0732(5) 0.0323(12) Uani 1 1 d . . . . .
H2 H 0.047479 -0.039667 -0.111553 0.039 Uiso 1 1 calc R . . . .
N3 N 0.1466(2) -0.0459(2) 0.1361(6) 0.0308(12) Uani 1 1 d . . . . .
H3 H 0.147581 -0.011032 0.174029 0.037 Uiso 1 1 calc R . . . .
N4 N 0.0961(2) -0.1063(2) 0.3197(5) 0.0306(11) Uani 1 1 d . . . . .
H4A H 0.074922 -0.101635 0.389481 0.037 Uiso 1 1 calc R . . . .
H4B H 0.098201 -0.139997 0.304206 0.037 Uiso 1 1 calc R . . . .
N1 N -0.0154(2) -0.0824(2) 0.1979(7) 0.0439(16) Uani 1 1 d . . . . .
H1A H -0.025455 -0.053990 0.154800 0.053 Uiso 1 1 calc GR . . . .
H1B H 0.018776 -0.084888 0.194199 0.053 Uiso 1 1 calc GR . . . .
H1C H -0.025406 -0.080785 0.283891 0.053 Uiso 1 1 calc GR . . . .
N5 N 0.0487(2) -0.1476(2) 0.0591(5) 0.0285(11) Uani 1 1 d . . . . .
H5 H 0.078227 -0.169752 0.079583 0.034 Uiso 1 1 calc R . . . .
C1 C 0.0432(3) -0.1435(3) -0.0885(7) 0.0376(16) Uani 1 1 d . . . . .
H1D H 0.009205 -0.130557 -0.110865 0.045 Uiso 1 1 calc R . . . .
H1E H 0.047224 -0.177181 -0.129489 0.045 Uiso 1 1 calc R . . . .
C4 C -0.0385(3) -0.1274(3) 0.1336(8) 0.0355(15) Uani 1 1 d . . . . .
H4C H -0.050775 -0.118533 0.043870 0.043 Uiso 1 1 calc R . . . .
H4D H -0.067503 -0.139542 0.186635 0.043 Uiso 1 1 calc R . . . .
C6 C 0.1661(3) -0.0406(3) -0.0022(8) 0.0431(17) Uani 1 1 d . . . . .
H6A H 0.179483 -0.073413 -0.033541 0.052 Uiso 1 1 calc R . . . .
H6B H 0.193803 -0.015589 -0.004441 0.052 Uiso 1 1 calc R . . . .
C8 C 0.1227(3) -0.0233(3) -0.0929(8) 0.0430(17) Uani 1 1 d . . . . .
H8A H 0.113497 0.012052 -0.071747 0.052 Uiso 1 1 calc R . . . .
H8B H 0.133678 -0.024623 -0.186629 0.052 Uiso 1 1 calc R . . . .
C2 C 0.1474(3) -0.0868(3) 0.3558(7) 0.0369(15) Uani 1 1 d . . . . .
H2A H 0.165312 -0.111824 0.411527 0.044 Uiso 1 1 calc R . . . .
H2B H 0.144217 -0.055035 0.406945 0.044 Uiso 1 1 calc R . . . .
C5 C 0.0028(3) -0.1691(3) 0.1246(8) 0.0374(15) Uani 1 1 d . . . . .
H5A H 0.011428 -0.181192 0.214610 0.045 Uiso 1 1 calc R . . . .
H5B H -0.010087 -0.198046 0.072665 0.045 Uiso 1 1 calc R . . . .
C3 C 0.0837(3) -0.1074(3) -0.1424(7) 0.0395(16) Uani 1 1 d . . . . .
H3A H 0.117737 -0.121275 -0.125369 0.047 Uiso 1 1 calc R . . . .
H3B H 0.079469 -0.103110 -0.239246 0.047 Uiso 1 1 calc R . . . .
C7 C 0.1776(3) -0.0771(3) 0.2269(8) 0.0371(15) Uani 1 1 d . . . . .
H7A H 0.209506 -0.059275 0.247895 0.044 Uiso 1 1 calc R . . . .
H7B H 0.186113 -0.109599 0.184039 0.044 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
Zn1 S3 2.5821(18) . ?
Zn1 N2 2.193(5) . ?
Zn1 N3 2.237(5) . ?
Zn1 N4 2.164(5) . ?
Zn1 N1 2.147(6) . ?
Zn1 N5 2.234(5) . ?
Sb1 S3 2.3549(17) . ?
Sb1 S2 2.4554(15) 9_556 ?
Sb1 S2 2.4587(15) . ?
Sb1 S1 2.3144(15) . ?
N2 H2 0.9800 . ?
N2 C8 1.473(9) . ?
N2 C3 1.483(8) . ?
N3 H3 0.9800 . ?
N3 C6 1.464(9) . ?
N3 C7 1.453(8) . ?
N4 H4A 0.8900 . ?
N4 H4B 0.8900 . ?
N4 C2 1.470(9) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N1 C4 1.458(8) . ?
N5 H5 0.9800 . ?
N5 C1 1.470(8) . ?
N5 C5 1.466(9) . ?
C1 H1D 0.9700 . ?
C1 H1E 0.9700 . ?
C1 C3 1.504(11) . ?
C4 H4C 0.9700 . ?
C4 H4D 0.9700 . ?
C4 C5 1.525(9) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C8 1.508(10) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C7 1.517(10) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Zn1 S3 90.91(15) . . ?
N2 Zn1 N3 76.7(2) . . ?
N2 Zn1 N5 78.2(2) . . ?
N3 Zn1 S3 81.63(14) . . ?
N4 Zn1 S3 111.83(15) . . ?
N4 Zn1 N2 141.7(2) . . ?
N4 Zn1 N3 76.7(2) . . ?
N4 Zn1 N5 87.8(2) . . ?
N1 Zn1 S3 90.52(16) . . ?
N1 Zn1 N2 115.3(2) . . ?
N1 Zn1 N3 165.9(2) . . ?
N1 Zn1 N4 95.6(2) . . ?
N1 Zn1 N5 77.4(2) . . ?
N5 Zn1 S3 158.10(14) . . ?
N5 Zn1 N3 113.6(2) . . ?
S3 Sb1 S2 110.11(6) . 9_556 ?
S3 Sb1 S2 110.59(6) . . ?
S2 Sb1 S2 94.00(5) 9_556 . ?
S1 Sb1 S3 119.10(6) . . ?
S1 Sb1 S2 108.69(6) . 9_556 ?
S1 Sb1 S2 111.45(6) . . ?
Sb1 S3 Zn1 111.85(7) . . ?
Sb1 S2 Sb1 86.00(5) 9_556 . ?
Zn1 N2 H2 108.1 . . ?
C8 N2 Zn1 110.3(4) . . ?
C8 N2 H2 108.1 . . ?
C8 N2 C3 112.3(6) . . ?
C3 N2 Zn1 110.0(4) . . ?
C3 N2 H2 108.1 . . ?
Zn1 N3 H3 105.2 . . ?
C6 N3 Zn1 112.8(4) . . ?
C6 N3 H3 105.2 . . ?
C7 N3 Zn1 111.4(4) . . ?
C7 N3 H3 105.2 . . ?
C7 N3 C6 115.9(5) . . ?
Zn1 N4 H4A 108.9 . . ?
Zn1 N4 H4B 108.9 . . ?
H4A N4 H4B 107.7 . . ?
C2 N4 Zn1 113.3(4) . . ?
C2 N4 H4A 108.9 . . ?
C2 N4 H4B 108.9 . . ?
Zn1 N1 H1A 91.5 . . ?
Zn1 N1 H1B 18.3 . . ?
Zn1 N1 H1C 120.8 . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C4 N1 Zn1 114.3(4) . . ?
C4 N1 H1A 109.5 . . ?
C4 N1 H1B 109.5 . . ?
C4 N1 H1C 109.5 . . ?
Zn1 N5 H5 108.8 . . ?
C1 N5 Zn1 108.6(4) . . ?
C1 N5 H5 108.8 . . ?
C5 N5 Zn1 108.8(4) . . ?
C5 N5 H5 108.8 . . ?
C5 N5 C1 112.9(5) . . ?
N5 C1 H1D 109.8 . . ?
N5 C1 H1E 109.8 . . ?
N5 C1 C3 109.3(6) . . ?
H1D C1 H1E 108.3 . . ?
C3 C1 H1D 109.8 . . ?
C3 C1 H1E 109.8 . . ?
N1 C4 H4C 110.2 . . ?
N1 C4 H4D 110.2 . . ?
N1 C4 C5 107.7(5) . . ?
H4C C4 H4D 108.5 . . ?
C5 C4 H4C 110.2 . . ?
C5 C4 H4D 110.2 . . ?
N3 C6 H6A 109.9 . . ?
N3 C6 H6B 109.9 . . ?
N3 C6 C8 109.0(6) . . ?
H6A C6 H6B 108.3 . . ?
C8 C6 H6A 109.9 . . ?
C8 C6 H6B 109.9 . . ?
N2 C8 C6 109.6(6) . . ?
N2 C8 H8A 109.7 . . ?
N2 C8 H8B 109.7 . . ?
C6 C8 H8A 109.7 . . ?
C6 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
N4 C2 H2A 109.9 . . ?
N4 C2 H2B 109.9 . . ?
N4 C2 C7 108.7(5) . . ?
H2A C2 H2B 108.3 . . ?
C7 C2 H2A 109.9 . . ?
C7 C2 H2B 109.9 . . ?
N5 C5 C4 109.1(5) . . ?
N5 C5 H5A 109.9 . . ?
N5 C5 H5B 109.9 . . ?
C4 C5 H5A 109.9 . . ?
C4 C5 H5B 109.9 . . ?
H5A C5 H5B 108.3 . . ?
N2 C3 C1 108.2(5) . . ?
N2 C3 H3A 110.1 . . ?
N2 C3 H3B 110.1 . . ?
C1 C3 H3A 110.1 . . ?
C1 C3 H3B 110.1 . . ?
H3A C3 H3B 108.4 . . ?
N3 C7 C2 109.0(5) . . ?
N3 C7 H7A 109.9 . . ?
N3 C7 H7B 109.9 . . ?
C2 C7 H7A 109.9 . . ?
C2 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?

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 N2 C8 C6 45.9(7) . . . . ?
Zn1 N2 C3 C1 42.5(6) . . . . ?
Zn1 N3 C6 C8 31.3(7) . . . . ?
Zn1 N3 C7 C2 -38.7(6) . . . . ?
Zn1 N4 C2 C7 -38.9(6) . . . . ?
Zn1 N1 C4 C5 36.7(7) . . . . ?
Zn1 N5 C1 C3 42.2(6) . . . . ?
Zn1 N5 C5 C4 43.2(6) . . . . ?
N3 C6 C8 N2 -50.9(8) . . . . ?
N4 C2 C7 N3 50.8(7) . . . . ?
N1 C4 C5 N5 -52.7(8) . . . . ?
N5 C1 C3 N2 -57.1(7) . . . . ?
C1 N5 C5 C4 -77.5(7) . . . . ?
C6 N3 C7 C2 -169.5(6) . . . . ?
C8 N2 C3 C1 165.7(6) . . . . ?
C5 N5 C1 C3 163.0(5) . . . . ?
C3 N2 C8 C6 -77.1(7) . . . . ?
C7 N3 C6 C8 161.4(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
