# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_MCCF-22
_database_code_depnum_ccdc_archive 'CCDC 2036235'
loop_
_audit_author_name
_audit_author_address
'Chengdong Liu'
;Soochow University
China
;
_audit_update_record             
;
2022-01-06 deposited with the CCDC.	2022-02-04 downloaded from the CCDC.
;
_audit_creation_date             2022-01-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'O1.52 S93 Sn24 Zn26, 0.48(O) 20(C3 H11 N2) 18(C2 H9 N2)'
_chemical_formula_sum            'C96 H382 N76 O2 S93 Sn24 Zn26'
_chemical_formula_weight         10150.57
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 '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'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c'
_space_group_name_Hall           '-R 3 2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   28.3370(12)
_cell_length_b                   28.3370(12)
_cell_length_c                   87.124(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     60587(6)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    9178
_cell_measurement_temperature    120.02
_cell_measurement_theta_max      24.546
_cell_measurement_theta_min      2.245
_shelx_estimated_absorpt_T_max   0.581
_shelx_estimated_absorpt_T_min   0.527
_exptl_absorpt_coefficient_mu    3.480
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1273 before and 0.0797 after correction.
The Ratio of minimum to maximum transmission is 0.7802.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             29832
_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.188
_exptl_crystal_size_min          0.175
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1468
_diffrn_reflns_av_unetI/netI     0.0879
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       104
_diffrn_reflns_limit_l_min       -104
_diffrn_reflns_number            106244
_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         25.346
_diffrn_reflns_theta_min         1.905
_diffrn_ambient_temperature      120.02
_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_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7919
_reflns_number_total             12312
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.057
_refine_diff_density_min         -0.676
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         12312
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0429
_refine_ls_restrained_S_all      0.945
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0476P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.1022
_refine_special_details          ?
_olex2_refinement_description    
;
1. Rigid bond restraints
 Zn1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Zn1, S1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
2. Uiso/Uaniso restraints and constraints
Uanis(O1B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O1A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Zn1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: O1A(0.25333) O1B(0.08)
;
_atom_sites_solution_hydrogens   .
_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
Sn1 Sn 0.46822(2) 0.66766(2) 0.52050(2) 0.03811(15) Uani 1 1 d . . . . .
Sn2 Sn 0.65520(2) 0.68669(2) 0.56142(2) 0.02751(13) Uani 1 1 d . . . . .
Sn3 Sn 0.68777(2) 0.71325(2) 0.49128(2) 0.02985(13) Uani 1 1 d . . . . .
Sn4 Sn 0.67835(2) 0.88938(2) 0.52922(2) 0.02900(13) Uani 1 1 d . . . . .
Zn1 Zn 0.333333 0.666667 0.52438(2) 0.0411(4) Uani 1 3 d S TU P . .
Zn2 Zn 0.58216(3) 0.75501(3) 0.54675(2) 0.0296(2) Uani 1 1 d . . . . .
Zn3 Zn 0.58843(3) 0.64539(3) 0.52278(2) 0.0278(2) Uani 1 1 d . . . . .
Zn4 Zn 0.71878(3) 0.78331(3) 0.52897(2) 0.02684(19) Uani 1 1 d . . . . .
Zn5 Zn 0.60063(3) 0.77010(3) 0.50346(2) 0.02623(19) Uani 1 1 d . . . . .
S1 S 0.37212(8) 0.61573(8) 0.51669(4) 0.0695(8) Uani 1 1 d . U . . .
S2 S 0.48782(8) 0.71529(9) 0.54430(3) 0.0506(6) Uani 1 1 d . . . . .
S3 S 0.50703(8) 0.72814(8) 0.49921(2) 0.0418(5) Uani 1 1 d . . . . .
S4 S 0.59847(8) 0.72122(8) 0.56935(2) 0.0387(5) Uani 1 1 d . . . . .
S5 S 0.62388(7) 0.73941(7) 0.52559(2) 0.0246(4) Uani 1 1 d . . . . .
S6 S 0.49430(8) 0.59964(8) 0.52051(3) 0.0549(7) Uani 1 1 d . . . . .
S7 S 0.666667 0.64073(9) 0.583333 0.0372(7) Uani 1 2 d S T P . .
S8 S 0.60945(8) 0.61049(7) 0.54473(2) 0.0367(5) Uani 1 1 d . . . . .
S9 S 0.74118(7) 0.75355(8) 0.55166(2) 0.0365(5) Uani 1 1 d . . . . .
S10 S 0.62580(8) 0.62605(7) 0.50120(2) 0.0363(5) Uani 1 1 d . . . . .
S11 S 0.64326(10) 0.75969(10) 0.48182(2) 0.0505(6) Uani 1 1 d . . . . .
S12 S 0.76112(7) 0.76684(8) 0.50813(2) 0.0370(5) Uani 1 1 d . . . . .
S13 S 0.72358(9) 0.70808(10) 0.46647(2) 0.0468(6) Uani 1 1 d . . . . .
S14 S 0.63293(8) 0.86421(7) 0.50542(2) 0.0364(5) Uani 1 1 d . . . . .
S15 S 0.61948(9) 0.84934(8) 0.55058(2) 0.0468(6) Uani 1 1 d . . . . .
S16 S 0.75648(7) 0.87881(7) 0.53017(2) 0.0348(5) Uani 1 1 d . . . . .
O1A O 0.3533(10) 0.6929(8) 0.5505(3) 0.071(8) Uani 0.2533 1 d . U P A -1
O1B O 0.333333 0.666667 0.5621(6) 0.080(14) Uani 0.24 3 d S TU P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 S1 2.384(2) . ?
Sn1 S2 2.383(2) . ?
Sn1 S3 2.388(2) . ?
Sn1 S6 2.384(2) . ?
Sn2 S4 2.3647(19) . ?
Sn2 S7 2.4231(15) . ?
Sn2 S8 2.3786(19) . ?
Sn2 S9 2.3732(19) . ?
Sn3 S10 2.366(2) . ?
Sn3 S11 2.3794(19) . ?
Sn3 S12 2.372(2) . ?
Sn3 S13 2.423(2) . ?
Sn4 S13 2.4175(19) 20_566 ?
Sn4 S14 2.355(2) . ?
Sn4 S15 2.375(2) . ?
Sn4 S16 2.3795(19) . ?
Zn1 S1 2.308(2) . ?
Zn1 S1 2.308(2) 3_565 ?
Zn1 S1 2.308(2) 2_665 ?
Zn1 O1A 2.38(3) . ?
Zn2 S2 2.334(2) . ?
Zn2 S4 2.334(2) . ?
Zn2 S5 2.3481(18) . ?
Zn2 S15 2.355(2) . ?
Zn3 S5 2.3432(18) . ?
Zn3 S6 2.319(2) . ?
Zn3 S8 2.362(2) . ?
Zn3 S10 2.353(2) . ?
Zn4 S5 2.3495(18) . ?
Zn4 S9 2.357(2) . ?
Zn4 S12 2.3482(19) . ?
Zn4 S16 2.363(2) . ?
Zn5 S3 2.331(2) . ?
Zn5 S5 2.3417(19) . ?
Zn5 S11 2.336(2) . ?
Zn5 S14 2.3534(19) . ?

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
S1 Sn1 S3 107.99(9) . . ?
S1 Sn1 S6 102.77(7) . . ?
S2 Sn1 S1 109.98(9) . . ?
S2 Sn1 S3 112.09(8) . . ?
S2 Sn1 S6 112.26(8) . . ?
S6 Sn1 S3 111.27(8) . . ?
S4 Sn2 S7 107.09(6) . . ?
S4 Sn2 S8 112.31(7) . . ?
S4 Sn2 S9 114.41(7) . . ?
S8 Sn2 S7 98.77(6) . . ?
S9 Sn2 S7 110.56(5) . . ?
S9 Sn2 S8 112.45(7) . . ?
S10 Sn3 S11 112.47(8) . . ?
S10 Sn3 S12 113.45(7) . . ?
S10 Sn3 S13 112.15(8) . . ?
S11 Sn3 S13 94.49(7) . . ?
S12 Sn3 S11 113.43(8) . . ?
S12 Sn3 S13 109.35(7) . . ?
S14 Sn4 S13 107.91(7) . 20_566 ?
S14 Sn4 S15 113.47(8) . . ?
S14 Sn4 S16 113.24(7) . . ?
S15 Sn4 S13 100.42(7) . 20_566 ?
S15 Sn4 S16 112.82(7) . . ?
S16 Sn4 S13 107.91(8) . 20_566 ?
S1 Zn1 S1 111.93(8) 2_665 . ?
S1 Zn1 S1 111.92(8) 3_565 2_665 ?
S1 Zn1 S1 111.93(8) 3_565 . ?
S1 Zn1 O1A 111.2(7) . . ?
S1 Zn1 O1A 90.8(5) 2_665 . ?
S1 Zn1 O1A 117.4(6) 3_565 . ?
S2 Zn2 S5 113.60(8) . . ?
S2 Zn2 S15 108.44(8) . . ?
S4 Zn2 S2 107.05(8) . . ?
S4 Zn2 S5 111.30(7) . . ?
S4 Zn2 S15 106.10(8) . . ?
S5 Zn2 S15 110.01(7) . . ?
S5 Zn3 S8 109.70(7) . . ?
S5 Zn3 S10 111.18(7) . . ?
S6 Zn3 S5 111.34(7) . . ?
S6 Zn3 S8 107.19(8) . . ?
S6 Zn3 S10 109.09(9) . . ?
S10 Zn3 S8 108.20(7) . . ?
S5 Zn4 S9 110.93(7) . . ?
S5 Zn4 S16 110.75(7) . . ?
S9 Zn4 S16 108.92(7) . . ?
S12 Zn4 S5 111.18(7) . . ?
S12 Zn4 S9 108.76(7) . . ?
S12 Zn4 S16 106.16(7) . . ?
S3 Zn5 S5 113.63(7) . . ?
S3 Zn5 S11 109.63(9) . . ?
S3 Zn5 S14 106.75(7) . . ?
S5 Zn5 S14 109.80(7) . . ?
S11 Zn5 S5 111.01(7) . . ?
S11 Zn5 S14 105.62(8) . . ?
Zn1 S1 Sn1 109.12(9) . . ?
Zn2 S2 Sn1 103.83(8) . . ?
Zn5 S3 Sn1 103.96(8) . . ?
Zn2 S4 Sn2 103.79(7) . . ?
Zn2 S5 Zn4 110.66(8) . . ?
Zn3 S5 Zn2 109.04(7) . . ?
Zn3 S5 Zn4 109.97(7) . . ?
Zn5 S5 Zn2 108.36(7) . . ?
Zn5 S5 Zn3 107.21(7) . . ?
Zn5 S5 Zn4 111.50(7) . . ?
Zn3 S6 Sn1 106.44(8) . . ?
Sn2 S7 Sn2 105.61(9) . 18_655 ?
Zn3 S8 Sn2 104.58(7) . . ?
Zn4 S9 Sn2 103.49(7) . . ?
Zn3 S10 Sn3 103.53(7) . . ?
Zn5 S11 Sn3 103.94(8) . . ?
Zn4 S12 Sn3 103.56(7) . . ?
Sn4 S13 Sn3 107.43(7) 21_656 . ?
Zn5 S14 Sn4 104.56(7) . . ?
Zn2 S15 Sn4 103.93(8) . . ?
Zn4 S16 Sn4 103.08(7) . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.024 -0.031 0.000 39775 19916 ' '

_platon_squeeze_void_probe_radius 1.20
_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_MCCF-23
_database_code_depnum_ccdc_archive 'CCDC 2036236'
loop_
_audit_author_name
_audit_author_address
'Chengdong Liu'
;Soochow University
China
;
_audit_update_record             
;
2022-01-06 deposited with the CCDC.	2022-02-04 downloaded from the CCDC.
;
_audit_creation_date             2022-01-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'S17 Sb Sn4 Zn4 7 (C6 H16 N3)'
_chemical_formula_sum            'C42 H112 N21 S17 Sb Sn4 Zn4'
_chemical_formula_weight         2314.53
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Sn Sn -0.6537 1.4246 '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'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.8345(13)
_cell_length_b                   17.3068(13)
_cell_length_c                   25.268(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.003(3)
_cell_angle_gamma                90
_cell_volume                     7110.9(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9407
_cell_measurement_temperature    120.00
_cell_measurement_theta_max      24.988
_cell_measurement_theta_min      2.505
_shelx_estimated_absorpt_T_max   0.648
_shelx_estimated_absorpt_T_min   0.582
_exptl_absorpt_coefficient_mu    3.629
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6055
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0893 before and 0.0768 after correction.
The Ratio of minimum to maximum transmission is 0.8125.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    2.162
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4616
_exptl_crystal_size_max          0.167
_exptl_crystal_size_mid          0.155
_exptl_crystal_size_min          0.131
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1220
_diffrn_reflns_av_unetI/netI     0.0773
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            105462
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.408
_diffrn_reflns_theta_min         1.763
_diffrn_ambient_temperature      120.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_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_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10297
_reflns_number_total             13072
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         3.102
_refine_diff_density_min         -2.441
_refine_diff_density_rms         0.303
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         13072
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1115
_refine_ls_R_factor_gt           0.0947
_refine_ls_restrained_S_all      1.106
_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)+(0.0462P)²+415.0133P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2077
_refine_ls_wR_factor_ref         0.2151
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_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
Sb1 Sb 0.19463(7) 0.88414(7) 0.45967(5) 0.0292(3) Uani 1 1 d . . . . .
Sn6 Sn 0.34815(6) 0.49960(6) 0.70071(5) 0.0177(2) Uani 1 1 d . . . . .
Sn7 Sn 0.19203(7) 0.80192(6) 0.59845(5) 0.0195(2) Uani 1 1 d . . . . .
Sn8 Sn 0.20340(7) 0.72427(6) 0.83635(5) 0.0247(3) Uani 1 1 d . . . . .
Sn9 Sn 0.51917(7) 0.81110(6) 0.77610(5) 0.0208(3) Uani 1 1 d . . . . .
Zn6 Zn 0.38550(11) 0.70043(10) 0.65699(8) 0.0203(4) Uani 1 1 d . . . . .
Zn7 Zn 0.18760(11) 0.64813(10) 0.69738(8) 0.0191(4) Uani 1 1 d . . . . .
Zn8 Zn 0.29624(11) 0.83914(10) 0.74661(8) 0.0233(4) Uani 1 1 d . . . . .
Zn9 Zn 0.39467(11) 0.64994(10) 0.80651(8) 0.0204(4) Uani 1 1 d . . . . .
S1 S 0.1193(3) 0.9821(3) 0.4066(2) 0.0404(12) Uani 1 1 d . . . . .
S2 S 0.1338(3) 0.7660(3) 0.40884(19) 0.0327(11) Uani 1 1 d . . . . .
S3 S 0.1044(3) 0.8697(3) 0.52228(18) 0.0302(10) Uani 1 1 d . . . . .
S4 S 0.1142(2) 0.6934(2) 0.61181(18) 0.0227(9) Uani 1 1 d . . . . .
S5 S 0.3177(2) 0.7686(2) 0.57811(17) 0.0220(8) Uani 1 1 d . . . . .
S6 S 0.2100(3) 0.8976(2) 0.66846(19) 0.0268(9) Uani 1 1 d . . . . .
S7 S 0.4193(3) 0.9090(2) 0.7697(2) 0.0285(10) Uani 1 1 d . . . . .
S8 S 0.5162(2) 0.7605(2) 0.68767(17) 0.0231(9) Uani 1 1 d . . . . .
S9 S 0.3953(2) 0.5689(2) 0.63288(17) 0.0206(8) Uani 1 1 d . . . . .
S10 S 0.2043(2) 0.5152(2) 0.68985(17) 0.0205(8) Uani 1 1 d . . . . .
S11 S 0.1075(3) 0.6718(2) 0.75919(18) 0.0262(9) Uani 1 1 d . . . . .
S12 S 0.3168(2) 0.7095(2) 0.72688(17) 0.0192(8) Uani 1 1 d . . . . .
S13 S 0.4291(2) 0.5226(2) 0.79068(17) 0.0211(8) Uani 1 1 d . . . . .
S14 S 0.5185(3) 0.7141(2) 0.84315(17) 0.0236(9) Uani 1 1 d . . . . .
S15 S 0.3208(3) 0.6474(2) 0.87388(18) 0.0275(10) Uani 1 1 d . . . . .
S16 S 0.3458(3) 0.3622(2) 0.6832(2) 0.0292(10) Uani 1 1 d . . . . .
S17 S 0.2415(3) 0.8540(2) 0.82216(19) 0.0293(10) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 S1 2.323(5) . ?
Sb1 S2 2.489(5) . ?
Sb1 S3 2.473(4) . ?
Sn6 S9 2.390(4) . ?
Sn6 S10 2.381(4) . ?
Sn6 S13 2.362(4) . ?
Sn6 S16 2.417(4) . ?
Sn7 S3 2.406(4) . ?
Sn7 S4 2.363(4) . ?
Sn7 S5 2.374(4) . ?
Sn7 S6 2.385(4) . ?
Sn8 S2 2.423(4) 4_576 ?
Sn8 S11 2.367(5) . ?
Sn8 S15 2.368(5) . ?
Sn8 S17 2.388(4) . ?
Sn9 S7 2.362(4) . ?
Sn9 S8 2.388(4) . ?
Sn9 S14 2.387(4) . ?
Sn9 S16 2.409(4) 2_656 ?
Zn6 S5 2.343(5) . ?
Zn6 S8 2.374(4) . ?
Zn6 S9 2.373(4) . ?
Zn6 S12 2.353(4) . ?
Zn7 S4 2.331(5) . ?
Zn7 S10 2.332(4) . ?
Zn7 S11 2.349(4) . ?
Zn7 S12 2.362(4) . ?
Zn8 S6 2.355(5) . ?
Zn8 S7 2.339(4) . ?
Zn8 S12 2.343(4) . ?
Zn8 S17 2.339(5) . ?
Zn9 S12 2.337(5) . ?
Zn9 S13 2.340(4) . ?
Zn9 S14 2.331(4) . ?
Zn9 S15 2.354(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
S1 Sb1 S2 102.19(18) . . ?
S1 Sb1 S3 96.25(16) . . ?
S3 Sb1 S2 90.47(15) . . ?
S9 Sn6 S16 110.79(15) . . ?
S10 Sn6 S9 112.17(15) . . ?
S10 Sn6 S16 97.01(14) . . ?
S13 Sn6 S9 112.94(15) . . ?
S13 Sn6 S10 114.09(14) . . ?
S13 Sn6 S16 108.68(15) . . ?
S4 Sn7 S3 104.70(16) . . ?
S4 Sn7 S5 113.35(14) . . ?
S4 Sn7 S6 114.49(15) . . ?
S5 Sn7 S3 109.97(15) . . ?
S5 Sn7 S6 112.33(15) . . ?
S6 Sn7 S3 100.87(16) . . ?
S11 Sn8 S2 106.79(15) . 4_576 ?
S11 Sn8 S15 115.80(15) . . ?
S11 Sn8 S17 112.92(17) . . ?
S15 Sn8 S2 104.66(16) . 4_576 ?
S15 Sn8 S17 111.09(16) . . ?
S17 Sn8 S2 104.47(16) . 4_576 ?
S7 Sn9 S8 110.89(16) . . ?
S7 Sn9 S14 114.76(15) . . ?
S7 Sn9 S16 110.00(14) . 2_656 ?
S8 Sn9 S16 108.88(15) . 2_656 ?
S14 Sn9 S8 113.79(14) . . ?
S14 Sn9 S16 97.61(15) . 2_656 ?
S5 Zn6 S8 105.26(16) . . ?
S5 Zn6 S9 108.40(16) . . ?
S5 Zn6 S12 112.26(15) . . ?
S9 Zn6 S8 112.56(15) . . ?
S12 Zn6 S8 108.62(16) . . ?
S12 Zn6 S9 109.71(14) . . ?
S4 Zn7 S10 107.61(16) . . ?
S4 Zn7 S11 107.46(16) . . ?
S4 Zn7 S12 111.43(15) . . ?
S10 Zn7 S11 109.19(16) . . ?
S10 Zn7 S12 110.43(14) . . ?
S11 Zn7 S12 110.62(16) . . ?
S7 Zn8 S6 107.51(17) . . ?
S7 Zn8 S12 112.19(15) . . ?
S12 Zn8 S6 109.03(16) . . ?
S17 Zn8 S6 110.47(18) . . ?
S17 Zn8 S7 104.50(17) . . ?
S17 Zn8 S12 112.96(15) . . ?
S12 Zn9 S13 112.15(15) . . ?
S12 Zn9 S15 110.32(16) . . ?
S13 Zn9 S15 107.85(16) . . ?
S14 Zn9 S12 112.09(15) . . ?
S14 Zn9 S13 106.32(16) . . ?
S14 Zn9 S15 107.88(16) . . ?
Sn8 S2 Sb1 96.79(16) 4_575 . ?
Sn7 S3 Sb1 102.13(16) . . ?
Zn7 S4 Sn7 102.65(16) . . ?
Zn6 S5 Sn7 101.74(16) . . ?
Zn8 S6 Sn7 104.83(16) . . ?
Zn8 S7 Sn9 102.41(15) . . ?
Zn6 S8 Sn9 105.04(15) . . ?
Zn6 S9 Sn6 103.83(15) . . ?
Zn7 S10 Sn6 104.06(15) . . ?
Zn7 S11 Sn8 103.17(16) . . ?
Zn6 S12 Zn7 108.93(17) . . ?
Zn8 S12 Zn6 110.62(16) . . ?
Zn8 S12 Zn7 108.84(16) . . ?
Zn9 S12 Zn6 109.97(16) . . ?
Zn9 S12 Zn7 109.79(16) . . ?
Zn9 S12 Zn8 108.67(17) . . ?
Zn9 S13 Sn6 102.49(16) . . ?
Zn9 S14 Sn9 102.79(17) . . ?
Zn9 S15 Sn8 104.02(18) . . ?
Sn9 S16 Sn6 108.28(17) 2_646 . ?
Zn8 S17 Sn8 101.37(16) . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.013 -0.009 -0.003 4615 2073 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
