# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_isc-24-znsns_sq
_database_code_depnum_ccdc_archive 'CCDC 2254140'
loop_
_audit_author_name
_audit_author_address
'Jin Wu'
;Soochow University
China
;
_audit_update_record             
;
2023-04-05 deposited with the CCDC.	2023-10-16 downloaded from the CCDC.
;
_audit_creation_date             2023-04-04
_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         '1(S17 Sn4 Zn4), 9(C7 N)'
_chemical_formula_sum            'C63 N9 S17 Sn4 Zn4'
_chemical_formula_weight         2164.00
_chemical_absolute_configuration ?
_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'
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'
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'

_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      cubic
_space_group_IT_number           218
_space_group_name_H-M_alt        'P -4 3 n'
_space_group_name_Hall           'P -4n 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y+1/2, x+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, z+1/2, y+1/2'
'-x+1/2, z+1/2, -y+1/2'
'-x+1/2, -z+1/2, y+1/2'
'x+1/2, -z+1/2, -y+1/2'
'z+1/2, y+1/2, x+1/2'
'z+1/2, -y+1/2, -x+1/2'
'-z+1/2, y+1/2, -x+1/2'
'-z+1/2, -y+1/2, x+1/2'

_cell_length_a                   27.9828(7)
_cell_length_b                   27.9828(7)
_cell_length_c                   27.9828(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     21911.6(16)
_cell_formula_units_Z            7.99992
_cell_measurement_reflns_used    9135
_cell_measurement_temperature    123.0
_cell_measurement_theta_max      24.594
_cell_measurement_theta_min      2.624
_shelx_estimated_absorpt_T_max   0.884
_shelx_estimated_absorpt_T_min   0.849
_exptl_absorpt_coefficient_mu    2.111
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.5511
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0979 before and 0.0816 after correction. The Ratio of minimum to maximum transmission is 0.7396. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light colourless'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             8264
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0762
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            197603
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        24.704
_diffrn_reflns_theta_max         24.704
_diffrn_reflns_theta_min         2.183
_diffrn_ambient_temperature      123.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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         0.872
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                5649
_reflns_number_total             6218
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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         0.615
_refine_diff_density_min         -1.497
_refine_diff_density_rms         0.124
_refine_ls_abs_structure_details 
;
 Flack x determined using 2572 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.030(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.194
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         6218
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0484
_refine_ls_restrained_S_all      1.193
_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)+(0.0692P)²+95.3377P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1237
_refine_ls_wR_factor_ref         0.1403
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.85(4)
 0.15(4)
2. Uiso/Uaniso restraints and constraints
Uanis(C5) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
;
_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
Sn01 Sn 0.38348(3) 0.26861(3) 0.80548(3) 0.0311(2) Uani 1 1 d . . . . .
Sn02 Sn 0.17810(3) 0.17810(3) 0.82190(3) 0.0324(3) Uani 1 3 d S T P . .
Zn03 Zn 0.30414(6) 0.30414(6) 0.69586(6) 0.0512(6) Uani 1 3 d S T P . .
Zn04 Zn 0.24696(6) 0.29426(6) 0.82133(6) 0.0474(4) Uani 1 1 d . . . . .
S005 S 0.25459(9) 0.25459(9) 0.74541(9) 0.0282(9) Uani 1 3 d S T P . .
S006 S 0.37734(10) 0.18726(10) 0.77852(10) 0.0335(6) Uani 1 1 d . . . . .
S007 S 0.32278(10) 0.28772(10) 0.86316(10) 0.0318(6) Uani 1 1 d . . . . .
S008 S 0.18836(10) 0.24908(10) 0.86780(10) 0.0343(6) Uani 1 1 d . . . . .
S009 S 0.37827(10) 0.32101(10) 0.73795(10) 0.0357(6) Uani 1 1 d . . . . .
S00A S 0.45769(11) 0.27970(13) 0.84315(12) 0.0463(8) Uani 1 1 d . . . . .
S00B S 0.12768(13) 0.12768(13) 0.87232(13) 0.0645(18) Uani 1 3 d S T P . .
N00C N 0.4106(4) 0.2125(5) 0.6708(4) 0.049(3) Uani 1 1 d . . . . .
N00D N 0.5977(4) 0.3193(4) 0.8031(5) 0.057(3) Uani 1 1 d . . . . .
N00E N 0.5176(5) 0.1851(5) 0.8241(5) 0.070(4) Uani 1 1 d . . . . .
C00F C 0.5226(5) 0.1821(6) 0.7706(5) 0.056(4) Uani 1 1 d . . . . .
C00G C 0.4534(5) 0.2436(6) 0.6665(5) 0.053(4) Uani 1 1 d . . . . .
C00I C 0.5514(5) 0.1383(6) 0.7581(6) 0.060(4) Uani 1 1 d . . . . .
C00J C 0.5451(5) 0.3786(6) 0.7635(7) 0.063(4) Uani 1 1 d . . . . .
C00K C 0.4760(5) 0.2030(7) 0.5920(6) 0.066(4) Uani 1 1 d . . . . .
C00L C 0.4181(6) 0.1635(6) 0.6472(6) 0.061(4) Uani 1 1 d . . . . .
C00M C 0.4678(5) 0.2519(7) 0.6147(6) 0.065(4) Uani 1 1 d . . . . .
C00N C 0.5333(5) 0.3972(5) 0.8132(7) 0.058(4) Uani 1 1 d . . . . .
C00O C 0.4318(5) 0.1716(6) 0.5941(5) 0.061(4) Uani 1 1 d . . . . .
C00P C 0.5866(6) 0.3374(6) 0.8518(7) 0.064(4) Uani 1 1 d . . . . .
C00Q C 0.5303(6) 0.0945(7) 0.7790(9) 0.082(6) Uani 1 1 d . . . . .
C00R C 0.5545(6) 0.1334(9) 0.7039(8) 0.091(7) Uani 1 1 d . . . . .
C00S C 0.5130(6) 0.2833(8) 0.6116(7) 0.077(5) Uani 1 1 d . . . . .
C00T C 0.4945(7) 0.1433(9) 0.8456(9) 0.096(7) Uani 1 1 d . . . . .
C00U C 0.5745(6) 0.3915(7) 0.8465(8) 0.079(5) Uani 1 1 d . . . . .
C00V C 0.4440(9) 0.1187(9) 0.5738(8) 0.098(7) Uani 1 1 d . . . . .
C00W C 0.5052(6) 0.3871(7) 0.7270(7) 0.078(5) Uani 1 1 d . . . . .
C00Y C 0.5594(9) 0.4082(11) 0.8989(10) 0.122(11) Uani 1 1 d . . . . .
C010 C 0.5254(8) 0.0997(8) 0.8321(9) 0.097(7) Uani 1 1 d . . . . .
C1 C 0.5566(6) 0.3258(5) 0.7666(6) 0.061(4) Uani 1 1 d . . . . .
C5 C 0.4990(16) 0.0509(15) 0.8495(15) 0.166(14) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn01 S006 2.404(3) . ?
Sn01 S007 2.403(3) . ?
Sn01 S009 2.396(3) . ?
Sn01 S00A 2.349(3) . ?
Sn02 S008 2.383(3) 8_656 ?
Sn02 S008 2.383(3) . ?
Sn02 S008 2.383(3) 11_566 ?
Sn02 S00B 2.444(6) . ?
Zn03 S005 2.402(5) . ?
Zn03 S009 2.432(3) 11_566 ?
Zn03 S009 2.432(3) 8_656 ?
Zn03 S009 2.432(3) . ?
Zn04 S005 2.406(2) . ?
Zn04 S006 2.444(3) 8_656 ?
Zn04 S007 2.430(3) . ?
Zn04 S008 2.445(3) . ?
N00C C00G 1.49(2) . ?
N00C C00L 1.54(2) . ?
N00D C00P 1.49(2) . ?
N00D C1 1.55(2) . ?
N00E C00F 1.51(2) . ?
N00E C00T 1.47(3) . ?
C00F C00I 1.51(2) . ?
C00G C00M 1.52(2) . ?
C00I C00Q 1.48(3) . ?
C00I C00R 1.52(3) . ?
C00J C00N 1.52(3) . ?
C00J C00W 1.53(2) . ?
C00J C1 1.52(2) . ?
C00K C00M 1.53(2) . ?
C00K C00O 1.52(2) . ?
C00L C00O 1.55(2) . ?
C00M C00S 1.54(2) . ?
C00N C00U 1.49(2) . ?
C00O C00V 1.62(3) . ?
C00P C00U 1.56(2) . ?
C00Q C010 1.50(3) . ?
C00T C010 1.54(3) . ?
C00U C00Y 1.60(3) . ?
C010 C5 1.63(5) . ?

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
S007 Sn01 S006 111.77(10) . . ?
S009 Sn01 S006 109.12(10) . . ?
S009 Sn01 S007 110.52(10) . . ?
S00A Sn01 S006 109.21(11) . . ?
S00A Sn01 S007 107.09(11) . . ?
S00A Sn01 S009 109.07(12) . . ?
S008 Sn02 S008 114.45(6) 8_656 . ?
S008 Sn02 S008 114.45(6) 11_566 . ?
S008 Sn02 S008 114.45(6) 8_656 11_566 ?
S008 Sn02 S00B 103.87(7) 8_656 . ?
S008 Sn02 S00B 103.87(7) 11_566 . ?
S008 Sn02 S00B 103.87(7) . . ?
S005 Zn03 S009 108.96(9) . . ?
S005 Zn03 S009 108.96(9) . 11_566 ?
S005 Zn03 S009 108.96(9) . 8_656 ?
S009 Zn03 S009 109.97(9) . 8_656 ?
S009 Zn03 S009 109.98(9) . 11_566 ?
S009 Zn03 S009 109.98(9) 11_566 8_656 ?
S005 Zn04 S006 112.21(11) . 8_656 ?
S005 Zn04 S007 108.24(9) . . ?
S005 Zn04 S008 106.88(14) . . ?
S006 Zn04 S008 110.40(11) 8_656 . ?
S007 Zn04 S006 111.95(11) . 8_656 ?
S007 Zn04 S008 106.89(11) . . ?
Zn03 S005 Zn04 107.13(11) . 8_656 ?
Zn03 S005 Zn04 107.13(11) . 11_566 ?
Zn03 S005 Zn04 107.13(11) . . ?
Zn04 S005 Zn04 111.71(10) 8_656 11_566 ?
Zn04 S005 Zn04 111.71(10) 11_566 . ?
Zn04 S005 Zn04 111.71(10) 8_656 . ?
Sn01 S006 Zn04 104.63(11) . 11_566 ?
Sn01 S007 Zn04 108.08(11) . . ?
Sn02 S008 Zn04 103.01(11) . . ?
Sn01 S009 Zn03 108.36(13) . . ?
C00G N00C C00L 112.2(11) . . ?
C00P N00D C1 114.2(11) . . ?
C00T N00E C00F 113.8(16) . . ?
N00E C00F C00I 109.0(13) . . ?
N00C C00G C00M 112.3(11) . . ?
C00F C00I C00R 109.4(15) . . ?
C00Q C00I C00F 111.6(14) . . ?
C00Q C00I C00R 109.9(16) . . ?
C00N C00J C00W 113.5(13) . . ?
C1 C00J C00N 109.2(14) . . ?
C1 C00J C00W 110.2(15) . . ?
C00O C00K C00M 112.3(12) . . ?
N00C C00L C00O 108.4(13) . . ?
C00G C00M C00K 107.5(14) . . ?
C00G C00M C00S 110.8(14) . . ?
C00K C00M C00S 111.3(13) . . ?
C00U C00N C00J 111.5(13) . . ?
C00K C00O C00L 108.8(12) . . ?
C00K C00O C00V 110.2(14) . . ?
C00L C00O C00V 104.7(15) . . ?
N00D C00P C00U 106.8(14) . . ?
C00I C00Q C010 110.3(18) . . ?
N00E C00T C010 106.6(15) . . ?
C00N C00U C00P 109.5(14) . . ?
C00N C00U C00Y 109.8(15) . . ?
C00P C00U C00Y 105(2) . . ?
C00Q C010 C00T 111.7(17) . . ?
C00Q C010 C5 105(2) . . ?
C00T C010 C5 110(2) . . ?
C00J C1 N00D 108.1(13) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.85(4)
2 0.15(4)

####################################################################### 
# 
# 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_isc-25-znsns_sq
_database_code_depnum_ccdc_archive 'CCDC 2254141'
loop_
_audit_author_name
_audit_author_address
'Jin Wu'
;Soochow University
China
;
_audit_update_record             
;
2023-04-05 deposited with the CCDC.	2023-10-16 downloaded from the CCDC.
;
_audit_creation_date             2023-03-27
_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         '1(C18 H15 S17 Sn4 Zn4), 6(C7 H16 N)'
_chemical_formula_sum            'C60 H111 N6 S17 Sn4 Zn4'
_chemical_formula_weight         2197.82
_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'
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'

_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           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'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'
'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'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-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'
'-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'

_cell_length_a                   16.1766(5)
_cell_length_b                   16.1766(5)
_cell_length_c                   62.4763(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     14158.6(10)
_cell_formula_units_Z            5.99994
_cell_measurement_reflns_used    9986
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      25.360
_cell_measurement_theta_min      2.518
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.449
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5058
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1103 before and 0.0727 after correction.
The Ratio of minimum to maximum transmission is 0.6787.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light colourless'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             6630
_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  0.0601
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       75
_diffrn_reflns_limit_l_min       -75
_diffrn_reflns_number            24122
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.360
_diffrn_reflns_theta_min         2.518
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_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                4806
_reflns_number_total             5775
_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       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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         1.865
_refine_diff_density_min         -1.060
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         5775
_refine_ls_number_restraints     64
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0443
_refine_ls_restrained_S_all      1.134
_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)+(0.0517P)²+152.5156P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1145
_refine_ls_wR_factor_ref         0.1276
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C1-C00P \\sim C1-C00R \\sim C2-C00R \\sim C3-C2 \\sim C00P-C00L \\sim C3-C00L
 with sigma of 0.02
3. Rigid bond restraints
 C1, C00P
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C00P) \\sim Ueq, Uanis(C00L) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C2)
\\sim Ueq, Uanis(C00R) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C00T) \\sim Ueq, Uanis(C00V) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
5.a Ternary CH refined with riding coordinates:
 C00D(H00D), C00G(H00H), C00O(H00W), C00S(H00Z)
5.b Secondary CH2 refined with riding coordinates:
 N00C(H00A,H00B), C00E(H00C,H00E), C00F(H00F,H00G), C00H(H00I,H00J), N00K(H00Q,
 H00R), C00M(H00S,H00T), C00N(H00U,H00V), C00Q(H00X,H00Y)
5.c Aromatic/amide H refined with riding coordinates:
 C00P(H1AA), C00R(H2AA), C2(H2), C3(H3), C1(H1)
5.d Idealised Me refined as rotating group:
 C00I(H00K,H00L,H00M), C00J(H00N,H00O,H00P), C00T(H00,H,HA), C00V(H0AA,HB,HC)
;
_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
Sn01 Sn 0.30479(2) 0.86418(2) 0.61013(2) 0.03138(13) Uani 1 1 d . . . . .
Sn02 Sn 0.333333 0.666667 0.53116(2) 0.0471(2) Uani 1 3 d S T P . .
Zn03 Zn 0.333333 0.666667 0.62903(2) 0.0265(2) Uani 1 3 d S T P . .
Zn04 Zn 0.18769(4) 0.64872(4) 0.57791(2) 0.03330(17) Uani 1 1 d . . . . .
S005 S 0.33075(9) 0.80113(8) 0.64195(2) 0.0298(3) Uani 1 1 d . . . . .
S006 S 0.333333 0.666667 0.59084(3) 0.0288(4) Uani 1 3 d S T P . .
S007 S 0.15732(9) 0.76377(9) 0.59285(2) 0.0357(3) Uani 1 1 d . . . . .
S008 S 0.05975(9) 0.49688(10) 0.58656(2) 0.0381(3) Uani 1 1 d . . . . .
S009 S 0.28596(11) 0.99069(10) 0.62714(2) 0.0422(3) Uani 1 1 d . . . . .
S00A S 0.19357(11) 0.67048(12) 0.54052(3) 0.0474(4) Uani 1 1 d . . . . .
S00B S 0.333333 0.666667 0.49256(6) 0.1175(19) Uani 1 3 d S T P . .
N00C N 0.5699(3) 0.9211(3) 0.63868(8) 0.0390(11) Uani 1 1 d . . . . .
H00A H 0.515341 0.873781 0.644620 0.047 Uiso 1 1 calc R . . . .
H00B H 0.570634 0.906281 0.624654 0.047 Uiso 1 1 calc R . . . .
C00D C 0.6607(4) 1.0941(4) 0.63098(10) 0.0403(13) Uani 1 1 d . . . . .
H00D H 0.665120 1.080188 0.615560 0.048 Uiso 1 1 calc R . . . .
C00E C 0.7456(4) 1.1000(4) 0.64276(9) 0.0397(13) Uani 1 1 d . . . . .
H00C H 0.742505 1.114367 0.658046 0.048 Uiso 1 1 calc R . . . .
H00E H 0.805338 1.152588 0.636691 0.048 Uiso 1 1 calc R . . . .
C00F C 0.6529(4) 0.9251(4) 0.64962(10) 0.0385(12) Uani 1 1 d . . . . .
H00F H 0.651423 0.863707 0.647614 0.046 Uiso 1 1 calc R . . . .
H00G H 0.648879 0.934610 0.665157 0.046 Uiso 1 1 calc R . . . .
C00G C 0.7466(4) 1.0061(4) 0.64090(9) 0.0369(12) Uani 1 1 d . . . . .
H00H H 0.751950 0.993490 0.625435 0.044 Uiso 1 1 calc R . . . .
C00H C 0.5691(4) 1.0131(4) 0.64007(10) 0.0415(13) Uani 1 1 d . . . . .
H00I H 0.562240 1.026830 0.655202 0.050 Uiso 1 1 calc R . . . .
H00J H 0.513896 1.007542 0.631978 0.050 Uiso 1 1 calc R . . . .
C00I C 0.8300(4) 1.0094(5) 0.65296(11) 0.0497(15) Uani 1 1 d . . . . .
H00K H 0.890106 1.061392 0.647297 0.075 Uiso 1 1 calc GR . . . .
H00L H 0.828683 0.948604 0.651144 0.075 Uiso 1 1 calc GR . . . .
H00M H 0.824818 1.020390 0.668204 0.075 Uiso 1 1 calc GR . . . .
C00J C 0.6582(5) 1.1861(5) 0.63235(13) 0.0585(18) Uani 1 1 d . . . . .
H00N H 0.655819 1.201795 0.647404 0.088 Uiso 1 1 calc GR . . . .
H00O H 0.601461 1.178461 0.624897 0.088 Uiso 1 1 calc GR . . . .
H00P H 0.715621 1.237659 0.625634 0.088 Uiso 1 1 calc GR . . . .
N00K N 0.3027(5) 0.9006(5) 0.54452(11) 0.075(2) Uani 1 1 d . . . . .
H00Q H 0.340733 0.912038 0.556163 0.090 Uiso 1 1 calc R . . . .
H00R H 0.267651 0.836308 0.542572 0.090 Uiso 1 1 calc R . . . .
C00L C 0.2617(8) 1.0491(5) 0.60521(13) 0.079(3) Uani 1 1 d D U . . .
C00M C 0.2364(9) 0.9402(8) 0.54839(15) 0.100(3) Uani 1 1 d . . . . .
H00S H 0.196671 0.909402 0.561187 0.120 Uiso 1 1 calc R . . . .
H00T H 0.274616 1.009649 0.551141 0.120 Uiso 1 1 calc R . . . .
C00N C 0.3617(8) 0.9449(9) 0.5257(2) 0.128(5) Uani 1 1 d . . . . .
H00U H 0.408145 0.922548 0.523815 0.154 Uiso 1 1 calc R . . . .
H00V H 0.397478 1.015213 0.527302 0.154 Uiso 1 1 calc R . . . .
C00O C 0.1766(7) 0.9234(8) 0.53043(17) 0.096(3) Uani 1 1 d . . . . .
H00W H 0.135533 0.852581 0.529070 0.115 Uiso 1 1 calc R . . . .
C00P C 0.3449(10) 1.1211(7) 0.59462(16) 0.116(4) Uani 1 1 d D U . . .
H1AA H 0.404510 1.127947 0.598781 0.139 Uiso 1 1 calc R . . . .
C00Q C 0.2289(8) 0.9582(10) 0.50976(17) 0.113(4) Uani 1 1 d . . . . .
H00X H 0.268773 1.028680 0.510178 0.136 Uiso 1 1 calc R . . . .
H00Y H 0.182322 0.941095 0.497937 0.136 Uiso 1 1 calc R . . . .
C00R C 0.2614(9) 1.1752(9) 0.5779(2) 0.119(4) Uani 1 1 d D U . . .
H2AA H 0.258842 1.224582 0.570243 0.143 Uiso 1 1 calc R . . . .
C00S C 0.2919(11) 0.9150(11) 0.50553(19) 0.128(5) Uani 1 1 d . . . . .
H00Z H 0.250230 0.843989 0.505794 0.153 Uiso 1 1 calc R . . . .
C00T C 0.3414(14) 0.9438(14) 0.4828(3) 0.201(8) Uani 1 1 d . U . . .
H00 H 0.376939 1.013468 0.481431 0.302 Uiso 1 1 calc GR . . . .
H H 0.292465 0.916627 0.471559 0.302 Uiso 1 1 calc GR . . . .
HA H 0.385322 0.919002 0.481176 0.302 Uiso 1 1 calc GR . . . .
C00V C 0.1092(9) 0.9630(9) 0.5332(2) 0.116(4) Uani 1 1 d . U . . .
H0AA H 0.064065 0.928684 0.544843 0.174 Uiso 1 1 calc GR . . . .
HB H 0.073924 0.954702 0.519915 0.174 Uiso 1 1 calc GR . . . .
HC H 0.146233 1.031060 0.536793 0.174 Uiso 1 1 calc GR . . . .
C2 C 0.1775(11) 1.1055(9) 0.5867(2) 0.127(4) Uani 1 1 d D U . . .
H2 H 0.117943 1.100391 0.583214 0.152 Uiso 1 1 calc R . . . .
C3 C 0.1840(9) 1.0397(8) 0.60164(15) 0.110(4) Uani 1 1 d D U . . .
H3 H 0.128455 0.990673 0.608410 0.132 Uiso 1 1 calc R . . . .
C1 C 0.3462(10) 1.1804(10) 0.5792(2) 0.140(4) Uani 1 1 d D U . . .
H1 H 0.399832 1.219949 0.570476 0.168 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
Sn01 S005 2.3659(14) . ?
Sn01 S007 2.3706(14) . ?
Sn01 S008 2.3730(14) 3_565 ?
Sn01 S009 2.4564(14) . ?
Sn02 S00A 2.3659(17) 2_665 ?
Sn02 S00A 2.3659(17) 3_565 ?
Sn02 S00A 2.3659(17) . ?
Sn02 S00B 2.411(4) . ?
Zn03 S005 2.3400(13) 2_665 ?
Zn03 S005 2.3400(12) . ?
Zn03 S005 2.3400(12) 3_565 ?
Zn03 S006 2.386(2) . ?
Zn04 S006 2.3672(10) . ?
Zn04 S007 2.3431(15) . ?
Zn04 S008 2.3506(15) . ?
Zn04 S00A 2.3571(17) . ?
S009 C00L 1.815(8) . ?
N00C C00F 1.479(7) . ?
N00C C00H 1.498(7) . ?
C00D C00E 1.518(8) . ?
C00D C00H 1.514(8) . ?
C00D C00J 1.511(8) . ?
C00E C00G 1.532(8) . ?
C00F C00G 1.525(7) . ?
C00G C00I 1.522(8) . ?
N00K C00M 1.519(12) . ?
N00K C00N 1.457(12) . ?
C00L C00P 1.427(11) . ?
C00L C3 1.210(11) . ?
C00M C00O 1.416(13) . ?
C00N C00S 1.597(18) . ?
C00O C00Q 1.491(14) . ?
C00O C00V 1.527(14) . ?
C00P C1 1.353(11) . ?
C00Q C00S 1.521(15) . ?
C00R C2 1.372(12) . ?
C00R C1 1.336(12) . ?
C00S C00T 1.58(2) . ?
C2 C3 1.458(11) . ?

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
S005 Sn01 S007 114.96(5) . . ?
S005 Sn01 S008 115.87(5) . 3_565 ?
S005 Sn01 S009 96.80(5) . . ?
S007 Sn01 S008 114.25(5) . 3_565 ?
S007 Sn01 S009 105.45(5) . . ?
S008 Sn01 S009 106.98(5) 3_565 . ?
S00A Sn02 S00A 114.10(3) . 3_565 ?
S00A Sn02 S00A 114.09(3) . 2_665 ?
S00A Sn02 S00A 114.09(3) 3_565 2_665 ?
S00A Sn02 S00B 104.32(4) . . ?
S00A Sn02 S00B 104.32(4) 3_565 . ?
S00A Sn02 S00B 104.32(4) 2_665 . ?
S005 Zn03 S005 108.75(4) . 3_565 ?
S005 Zn03 S005 108.75(4) 2_665 3_565 ?
S005 Zn03 S005 108.75(4) . 2_665 ?
S005 Zn03 S006 110.18(4) 2_665 . ?
S005 Zn03 S006 110.18(4) 3_565 . ?
S005 Zn03 S006 110.18(4) . . ?
S007 Zn04 S006 110.96(5) . . ?
S007 Zn04 S008 108.28(5) . . ?
S007 Zn04 S00A 106.56(6) . . ?
S008 Zn04 S006 110.61(4) . . ?
S008 Zn04 S00A 109.42(6) . . ?
S00A Zn04 S006 110.89(7) . . ?
Zn03 S005 Sn01 101.56(5) . . ?
Zn04 S006 Zn03 109.95(5) 3_565 . ?
Zn04 S006 Zn03 109.96(5) . . ?
Zn04 S006 Zn03 109.95(5) 2_665 . ?
Zn04 S006 Zn04 108.98(5) . 2_665 ?
Zn04 S006 Zn04 108.98(5) . 3_565 ?
Zn04 S006 Zn04 108.98(5) 3_565 2_665 ?
Zn04 S007 Sn01 100.77(5) . . ?
Zn04 S008 Sn01 100.89(5) . 2_665 ?
C00L S009 Sn01 104.8(2) . . ?
Zn04 S00A Sn02 102.06(6) . . ?
C00F N00C C00H 112.9(4) . . ?
C00H C00D C00E 109.6(5) . . ?
C00J C00D C00E 112.3(5) . . ?
C00J C00D C00H 109.5(5) . . ?
C00D C00E C00G 111.0(4) . . ?
N00C C00F C00G 111.3(5) . . ?
C00F C00G C00E 109.0(4) . . ?
C00I C00G C00E 112.1(5) . . ?
C00I C00G C00F 109.7(5) . . ?
N00C C00H C00D 110.3(4) . . ?
C00N N00K C00M 110.4(7) . . ?
C00P C00L S009 114.4(8) . . ?
C3 C00L S009 123.7(9) . . ?
C3 C00L C00P 120.9(10) . . ?
C00O C00M N00K 110.6(9) . . ?
N00K C00N C00S 107.3(9) . . ?
C00M C00O C00Q 114.2(10) . . ?
C00M C00O C00V 113.0(10) . . ?
C00Q C00O C00V 109.3(8) . . ?
C1 C00P C00L 125.7(12) . . ?
C00O C00Q C00S 111.1(9) . . ?
C1 C00R C2 126.2(13) . . ?
C00Q C00S C00N 105.0(11) . . ?
C00Q C00S C00T 112.2(11) . . ?
C00T C00S C00N 116.3(13) . . ?
C00R C2 C3 116.9(12) . . ?
C00L C3 C2 118.4(11) . . ?
C00R C1 C00P 110.2(14) . . ?

_platon_squeeze_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 0.000 0.000 0.226 239 23 ' '
2 0.000 0.000 0.337 7 0 ' '
3 0.000 0.000 0.368 10 0 ' '
4 0.000 0.000 0.634 12 0 ' '
5 0.000 0.000 0.667 6 0 ' '
6 0.000 0.000 0.774 237 23 ' '
7 0.333 0.667 0.893 236 23 ' '
8 0.333 0.667 0.440 238 23 ' '
9 0.333 0.667 0.033 13 0 ' '
10 0.333 0.667 0.301 13 0 ' '
11 0.333 0.667 0.000 6 0 ' '
12 0.333 0.667 0.333 6 0 ' '
13 0.667 0.333 0.560 237 23 ' '
14 0.667 0.333 0.107 239 23 ' '
15 0.667 0.333 0.699 13 0 ' '
16 0.667 0.333 0.967 13 0 ' '
17 0.667 0.333 0.667 6 0 ' '
18 0.667 0.333 1.000 6 0 ' '

_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 
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data_isc-26-2-nh2
_database_code_depnum_ccdc_archive 'CCDC 2254142'
loop_
_audit_author_name
_audit_author_address
'Jin Wu'
;Soochow University
China
;
_audit_update_record             
;
2023-04-05 deposited with the CCDC.	2023-10-16 downloaded from the CCDC.
;
_audit_creation_date             2023-04-04
_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         '1(C27.56 N4.67 S17 Sn4 Zn4), 6(C7 N)'
_chemical_formula_sum            'C69.56 N10.67 S17 Sn4 Zn4'
_chemical_formula_weight         2266.08
_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'
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'
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'

_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           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'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'
'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'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-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'
'-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'

_cell_length_a                   16.2406(5)
_cell_length_b                   16.2406(5)
_cell_length_c                   60.7220(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     13870.1(9)
_cell_formula_units_Z            5.99994
_cell_measurement_reflns_used    9804
_cell_measurement_temperature    119.99
_cell_measurement_theta_max      25.367
_cell_measurement_theta_min      2.508
_shelx_estimated_absorpt_T_max   0.806
_shelx_estimated_absorpt_T_min   0.690
_exptl_absorpt_coefficient_mu    2.506
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5212
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0980 before and 0.0744 after correction. The Ratio of minimum to maximum transmission is 0.6994. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light colourless'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             6504
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       73
_diffrn_reflns_limit_l_min       -73
_diffrn_reflns_number            40411
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.368
_diffrn_reflns_theta_min         3.655
_diffrn_ambient_temperature      119.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.991
_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                5101
_reflns_number_total             5635
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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         2.430
_refine_diff_density_min         -1.003
_refine_diff_density_rms         0.139
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         5635
_refine_ls_number_restraints     407
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0387
_refine_ls_restrained_S_all      2.083
_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)+(0.0571P)²+206.9522P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1156
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 S009-C00N
 2.7 with sigma of 0.1
 S1-C1
 1.75 with sigma of 0.01
 C6-N18
 1.2 with sigma of 0.01
 C2-N4
 1.2 with sigma of 0.01
 S1-N18
 2.95 with sigma of 0.01
 S1A-C1A
 1.75 with sigma of 0.01
 S1A-N4A
 2.95 with sigma of 0.01
 N4A-C2A
 1.2 with sigma of 0.01
 N18A-C6A
 1.2 with sigma of 0.01
 C5A-C6A
 1.39 with sigma of 0.02
 C6A-N18A
 1.2 with sigma of 0.02
 S1A-N18A
 2.95 with sigma of 0.01
 N18A-C2A
 3.5 with sigma of 0.01
 C5A-N18A
 2.245 with sigma of 0.04
 S1-C6 \\sim S1-C2
 with sigma of 0.02
 S1-N18 \\sim S1-N4
 with sigma of 0.02
 Sn02-S1 \\sim Sn02-S1A
 with sigma of 0.02
 N18A-C6A \\sim N18A-S1A
 with sigma of 0.02
 N18A-C6A \\sim N4A-C2A
 with sigma of 0.02
 S1A-N18A \\sim S1A-N4A
 with sigma of 0.02
2. Restrained planarity
 S1, C1, C6, C5, C4, C3, C2
 with sigma of 0.1
 N4, N18, C1, C2, C3, C4, C5, C6
 with sigma of 0.1
 N18, N4, C2, C1, C6, C5, C4, C3, S1
 with sigma of 0.1
 S1A, C1A, C6A, C5A, C4A, C3A, C2A, N4A, N18A
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
S1 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C1 \\sim C2 \\sim N4 \\sim N18
\\sim S1A \\sim C1A \\sim C6A \\sim N18A \\sim C5A \\sim C4A \\sim C3A \\sim
C2A \\sim N4A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C1, C6, C5, C4, C3, C2, N4, N18, S1, Sn02
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C1A, C6A, C5A, C4A, C3A, C2A, N18A, N4A, S1A, Sn02
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Others
 Fixed Sof: Sn02(0.11111) N00L(0.5) S1(0.11111) N2(0.5) C3(0.33333)
 C4(0.33333) C5(0.33333) C6(0.33333) C1(0.33333) C2(0.33333) N4(0.16667)
 N18(0.16667) S1A(0.22222) C1A(0.07407) C2A(0.22222) C3A(0.22222) C4A(0.22222)
 C5A(0.22222) C6A(0.22222) N18A(0.11111) N4A(0.11111) Sn1(0.22222)
6.a Fitted hexagon refined as free rotating group:
 C3(C4,C5,C6,C1,C2), C1A(C2A,C3A,C4A,C5A,C6A)
;
_atom_sites_solution_hydrogens   .
_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
Sn01 Sn 0.44299(2) 0.13494(2) 0.39168(2) 0.01938(12) Uani 1 1 d . . . . .
Sn02 Sn 0.666667 0.333333 0.4728(2) 0.013(5) Uani 0.3333 3 d DS TU P A 1
Zn03 Zn 0.666667 0.333333 0.37225(2) 0.01660(19) Uani 1 3 d S T P . .
Zn04 Zn 0.53784(4) 0.34853(4) 0.42484(2) 0.02348(15) Uani 1 1 d . . . . .
S005 S 0.666667 0.333333 0.41157(3) 0.0185(4) Uani 1 3 d S T P . .
S006 S 0.53071(7) 0.19899(7) 0.35889(2) 0.0179(2) Uani 1 1 d . . . . .
S007 S 0.39321(8) 0.23256(8) 0.40956(2) 0.0247(3) Uani 1 1 d . . . . .
S008 S 0.55923(8) 0.49911(8) 0.41580(2) 0.0242(3) Uani 1 1 d . . . . .
S009 S 0.30092(9) 0.00815(9) 0.37354(2) 0.0301(3) Uani 1 1 d D . . . .
S00A S 0.52230(10) 0.32573(10) 0.46341(2) 0.0355(3) Uani 1 1 d . . . . .
N00B N 0.4304(3) 0.3503(3) 0.36270(7) 0.0294(9) Uani 1 1 d . . . . .
N00C N 0.6887(4) 0.5941(4) 0.45913(8) 0.0484(13) Uani 1 1 d . . . . .
C00D C 0.3398(4) 0.4326(4) 0.37021(9) 0.0324(11) Uani 1 1 d . . . . .
C00E C 0.2541(3) 0.2590(4) 0.35973(8) 0.0285(10) Uani 1 1 d . . . . .
C00F C 0.2551(3) 0.3531(4) 0.35771(9) 0.0304(11) Uani 1 1 d . . . . .
C00G C 0.4313(4) 0.4425(4) 0.36075(9) 0.0329(11) Uani 1 1 d . . . . .
C00H C 0.3474(4) 0.2699(4) 0.35096(8) 0.0294(11) Uani 1 1 d . . . . .
C00I C 0.1713(4) 0.1784(4) 0.34696(10) 0.0405(13) Uani 1 1 d . . . . .
C00J C 0.3428(5) 0.5271(5) 0.36881(13) 0.0503(16) Uani 1 1 d . . . . .
C00K C 0.2222(4) -0.0567(4) 0.39535(9) 0.0359(12) Uani 1 1 d . . . . .
N00L N 0.1260(5) 0.0067(5) 0.38815(11) 0.0145(14) Uani 0.5 1 d . . . . .
C00M C 0.2329(5) -0.1241(4) 0.40733(11) 0.0483(16) Uani 1 1 d . . . . .
C00N C 0.1427(4) -0.0476(6) 0.39906(10) 0.057(2) Uani 1 1 d D . . . .
C00O C 0.1658(6) -0.1836(5) 0.42261(12) 0.065(2) Uani 1 1 d . . . . .
C00P C 0.0842(6) -0.1761(6) 0.42532(13) 0.070(2) Uani 1 1 d . . . . .
C00Q C 0.6356(6) 0.5775(5) 0.48029(14) 0.063(2) Uani 1 1 d . . . . .
C00R C 0.7508(6) 0.6984(6) 0.45419(12) 0.0619(19) Uani 1 1 d . . . . .
C00T C 0.8211(5) 0.7453(5) 0.47255(12) 0.0549(17) Uani 1 1 d . . . . .
C00U C 0.0712(5) -0.1100(7) 0.41439(12) 0.070(2) Uani 1 1 d . . . . .
C00V C 0.7099(6) 0.6233(6) 0.49894(12) 0.0609(19) Uani 1 1 d . . . . .
C00W C 0.7726(6) 0.7298(6) 0.49436(12) 0.0602(19) Uani 1 1 d . . . . .
C00X C 0.6605(9) 0.6029(9) 0.52174(17) 0.096(3) Uani 1 1 d . . . . .
C00Y C 0.8840(6) 0.8520(6) 0.46752(14) 0.066(2) Uani 1 1 d . . . . .
S1 S 0.666667 0.333333 0.51248(16) 0.082(3) Uani 0.3333 3 d DS TU P A 1
N2 N 0.2869(13) -0.1459(11) 0.4020(3) 0.080(4) Uani 0.5 1 d . . . . .
C3 C 0.6546(16) 0.3801(17) 0.5762(2) 0.134(6) Uani 0.3333 1 d . U . A 1
C4 C 0.7400(18) 0.4640(17) 0.5797(2) 0.140(6) Uani 0.3333 1 d G U . A 1
C5 C 0.8025(15) 0.5074(14) 0.5623(3) 0.143(6) Uani 0.3333 1 d G U . A 1
C6 C 0.7796(12) 0.4670(12) 0.5414(3) 0.130(5) Uani 0.3333 1 d DG U . A 1
C1 C 0.6943(10) 0.3830(9) 0.53794(19) 0.114(4) Uani 0.3333 1 d DG U . A 1
C2 C 0.6318(11) 0.3396(13) 0.5554(2) 0.117(4) Uani 0.3333 1 d DG U . A 1
N4 N 0.5565(15) 0.2671(17) 0.5544(4) 0.106(6) Uani 0.1667 1 d D U . A 1
N18 N 0.8374(14) 0.5091(14) 0.5273(4) 0.097(10) Uani 0.1667 1 d D U . A 1
S1A S 0.6701(5) 0.2686(5) 0.51142(8) 0.0372(13) Uani 0.2222 1 d D U . A 2
C1A C 0.666667 0.333333 0.5332(2) 0.086(3) Uani 0.2222 3 d DS TU P A 2
C2A C 0.7354(10) 0.3689(15) 0.5497(3) 0.119(5) Uani 0.2222 1 d DG U . A 2
C3A C 0.727(2) 0.4193(18) 0.5672(3) 0.128(5) Uani 0.2222 1 d G U . A 2
C4A C 0.650(2) 0.4341(16) 0.5683(4) 0.125(5) Uani 0.2222 1 d G U . A 2
C5A C 0.5812(19) 0.399(2) 0.5518(4) 0.109(5) Uani 0.2222 1 d DG U . A 2
C6A C 0.5896(10) 0.3482(16) 0.5343(3) 0.101(4) Uani 0.2222 1 d DG U . A 2
N18A N 0.5217(17) 0.289(3) 0.5189(5) 0.108(9) Uani 0.1111 1 d D U . A 2
N4A N 0.805(2) 0.341(3) 0.5418(5) 0.125(8) Uani 0.1111 1 d D U . A 2
Sn1 Sn 0.663(2) 0.3478(16) 0.47326(10) 0.025(2) Uani 0.2222 1 d . . . 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
Sn01 S006 2.3654(11) . ?
Sn01 S007 2.3721(12) . ?
Sn01 S008 2.3766(12) 2_655 ?
Sn01 S009 2.4550(12) . ?
Sn02 S00A 2.355(4) 3_665 ?
Sn02 S00A 2.355(4) 2_655 ?
Sn02 S00A 2.355(4) . ?
Sn02 S1 2.409(16) . ?
Zn03 S005 2.3879(19) . ?
Zn03 S006 2.3402(11) 3_665 ?
Zn03 S006 2.3402(11) . ?
Zn03 S006 2.3402(11) 2_655 ?
Zn04 S005 2.3673(8) . ?
Zn04 S007 2.3456(13) . ?
Zn04 S008 2.3565(13) . ?
Zn04 S00A 2.3644(14) . ?
S009 C00K 1.775(5) . ?
S00A Sn1 2.28(3) 2_655 ?
S00A Sn1 2.21(3) . ?
S00A Sn1 2.62(2) 3_665 ?
N00B C00G 1.494(7) . ?
N00B C00H 1.507(7) . ?
N00C C00Q 1.495(10) . ?
N00C C00R 1.506(10) . ?
C00D C00F 1.536(7) . ?
C00D C00G 1.525(7) . ?
C00D C00J 1.515(8) . ?
C00E C00F 1.525(7) . ?
C00E C00H 1.530(7) . ?
C00E C00I 1.537(7) . ?
C00K C00M 1.395(9) . ?
C00K C00N 1.390(10) . ?
N00L C00N 1.237(11) . ?
C00M C00O 1.389(9) . ?
C00M N2 1.145(18) . ?
C00N C00U 1.437(10) . ?
C00O C00P 1.401(13) . ?
C00P C00U 1.365(13) . ?
C00Q C00V 1.548(11) . ?
C00R C00T 1.502(10) . ?
C00T C00W 1.497(11) . ?
C00T C00Y 1.539(11) . ?
C00V C00W 1.530(12) . ?
C00V C00X 1.550(12) . ?
S1 C1 1.697(9) . ?
S1 C1 1.697(13) 2_655 ?
S1 C1 1.697(13) 3_665 ?
C3 C3 1.51(5) 2_655 ?
C3 C3 1.51(5) 3_665 ?
C3 C4 1.3900 . ?
C3 C4 1.83(5) 2_655 ?
C3 C2 1.599(17) 3_665 ?
C3 C2 1.3900 . ?
C3 C2 1.95(3) 2_655 ?
C3 N4 1.65(3) 3_665 ?
C4 C5 1.3900 . ?
C4 C2 2.016(19) 3_665 ?
C4 N4 1.60(3) 3_665 ?
C5 C6 1.3900 . ?
C5 N4 1.41(3) 3_665 ?
C6 C1 1.3900 . ?
C6 C2 1.67(2) 3_665 ?
C6 N4 1.26(3) 3_665 ?
C6 N18 1.200(10) . ?
C1 C1 1.21(3) 3_665 ?
C1 C1 1.21(3) 2_655 ?
C1 C2 1.3900 . ?
C1 C2 1.131(10) 3_665 ?
C1 C2 1.67(3) 2_655 ?
C1 N4 1.33(2) 3_665 ?
C2 C2 1.08(3) 3_665 ?
C2 C2 1.08(4) 2_655 ?
C2 N4 1.53(3) 3_665 ?
C2 N4 1.203(10) . ?
S1A S1A 1.872(11) 2_655 ?
S1A S1A 1.872(11) 3_665 ?
S1A C1A 1.709(9) . ?
S1A C6A 1.444(17) 2_655 ?
S1A N18A 1.17(3) 2_655 ?
S1A Sn1 2.682(14) . ?
S1A Sn1 2.498(14) 2_655 ?
S1A Sn1 2.530(14) 3_665 ?
C1A C2A 1.390(16) 2_655 ?
C1A C2A 1.3901 . ?
C1A C2A 1.39(2) 3_665 ?
C1A C6A 1.39(2) 3_665 ?
C1A C6A 1.39(2) 2_655 ?
C1A C6A 1.3898 . ?
C2A C2A 1.68(4) 3_665 ?
C2A C2A 1.68(3) 2_655 ?
C2A C3A 1.72(6) 3_665 ?
C2A C3A 1.3900 . ?
C2A C4A 1.50(4) 3_665 ?
C2A C5A 1.17(3) 3_665 ?
C2A C6A 1.101(2) 3_665 ?
C2A N4A 1.480(9) . ?
C3A C4A 1.3900 . ?
C3A C4A 1.78(7) 3_665 ?
C3A C5A 1.74(5) 3_665 ?
C4A C5A 1.3900 . ?
C4A N4A 1.66(4) 2_655 ?
C5A C6A 1.3900 . ?
C5A N4A 1.32(3) 2_655 ?
C6A N18A 1.397(8) . ?
C6A N4A 1.69(3) 2_655 ?
Sn1 Sn1 0.47(4) 3_665 ?
Sn1 Sn1 0.47(4) 2_655 ?

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
S006 Sn01 S007 115.02(4) . . ?
S006 Sn01 S008 116.00(4) . 2_655 ?
S006 Sn01 S009 95.61(4) . . ?
S007 Sn01 S008 114.45(4) . 2_655 ?
S007 Sn01 S009 105.93(4) . . ?
S008 Sn01 S009 107.09(4) 2_655 . ?
S00A Sn02 S00A 114.3(2) 2_655 3_665 ?
S00A Sn02 S00A 114.3(2) 2_655 . ?
S00A Sn02 S00A 114.3(2) 3_665 . ?
S00A Sn02 S1 104.0(3) 2_655 . ?
S00A Sn02 S1 104.0(3) 3_665 . ?
S00A Sn02 S1 104.0(3) . . ?
S006 Zn03 S005 110.29(3) 2_655 . ?
S006 Zn03 S005 110.28(3) . . ?
S006 Zn03 S005 110.29(3) 3_665 . ?
S006 Zn03 S006 108.65(3) . 3_665 ?
S006 Zn03 S006 108.64(3) . 2_655 ?
S006 Zn03 S006 108.64(3) 2_655 3_665 ?
S007 Zn04 S005 111.35(4) . . ?
S007 Zn04 S008 108.06(5) . . ?
S007 Zn04 S00A 106.29(5) . . ?
S008 Zn04 S005 110.46(4) . . ?
S008 Zn04 S00A 110.01(5) . . ?
S00A Zn04 S005 110.57(6) . . ?
Zn04 S005 Zn03 109.90(4) . . ?
Zn04 S005 Zn03 109.90(4) 3_665 . ?
Zn04 S005 Zn03 109.90(4) 2_655 . ?
Zn04 S005 Zn04 109.04(4) 3_665 . ?
Zn04 S005 Zn04 109.04(4) 2_655 . ?
Zn04 S005 Zn04 109.03(4) 2_655 3_665 ?
Zn03 S006 Sn01 101.43(4) . . ?
Zn04 S007 Sn01 100.29(4) . . ?
Zn04 S008 Sn01 100.84(4) . 3_665 ?
C00K S009 Sn01 105.01(17) . . ?
Sn02 S00A Zn04 101.9(3) . . ?
Sn02 S00A Sn1 1.2(6) . 3_665 ?
Zn04 S00A Sn1 100.9(2) . 3_665 ?
Sn1 S00A Zn04 104.0(2) 2_655 . ?
Sn1 S00A Zn04 102.8(3) . . ?
Sn1 S00A Sn1 11.9(10) . 2_655 ?
Sn1 S00A Sn1 5.3(9) . 3_665 ?
Sn1 S00A Sn1 7.6(11) 2_655 3_665 ?
C00G N00B C00H 112.8(4) . . ?
C00Q N00C C00R 112.1(5) . . ?
C00G C00D C00F 108.6(4) . . ?
C00J C00D C00F 112.7(5) . . ?
C00J C00D C00G 109.7(5) . . ?
C00F C00E C00H 110.0(4) . . ?
C00F C00E C00I 112.3(4) . . ?
C00H C00E C00I 108.5(4) . . ?
C00E C00F C00D 111.0(4) . . ?
N00B C00G C00D 110.1(4) . . ?
N00B C00H C00E 109.9(4) . . ?
C00M C00K S009 121.3(5) . . ?
C00N C00K S009 119.3(5) . . ?
C00N C00K C00M 119.0(6) . . ?
C00O C00M C00K 122.2(8) . . ?
N2 C00M C00K 120.7(9) . . ?
N2 C00M C00O 115.4(10) . . ?
C00K C00N C00U 119.7(8) . . ?
N00L C00N C00K 122.4(6) . . ?
N00L C00N C00U 117.6(7) . . ?
C00M C00O C00P 117.7(8) . . ?
C00U C00P C00O 122.5(7) . . ?
N00C C00Q C00V 107.5(6) . . ?
C00T C00R N00C 109.5(6) . . ?
C00R C00T C00Y 109.4(7) . . ?
C00W C00T C00R 111.6(7) . . ?
C00W C00T C00Y 111.3(6) . . ?
C00P C00U C00N 118.8(8) . . ?
C00Q C00V C00X 110.8(8) . . ?
C00W C00V C00Q 109.2(6) . . ?
C00W C00V C00X 112.6(7) . . ?
C00T C00W C00V 110.4(6) . . ?
C1 S1 Sn02 155.6(6) 3_665 . ?
C1 S1 Sn02 155.6(6) 2_655 . ?
C1 S1 Sn02 155.6(5) . . ?
C1 S1 C1 41.9(9) 3_665 . ?
C1 S1 C1 41.9(10) 2_655 . ?
C1 S1 C1 41.9(8) 3_665 2_655 ?
C3 C3 C3 60.0 3_665 2_655 ?
C3 C3 C4 47.9(14) 2_655 2_655 ?
C3 C3 C4 107.5(14) 3_665 2_655 ?
C3 C3 C2 45.3(10) 2_655 2_655 ?
C3 C3 C2 53.3(6) 3_665 2_655 ?
C3 C3 C2 53.0(12) 3_665 3_665 ?
C3 C3 C2 77.3(7) 2_655 3_665 ?
C3 C3 N4 87.0(19) 3_665 3_665 ?
C3 C3 N4 119.0(10) 2_655 3_665 ?
C4 C3 C3 78.2(16) . 3_665 ?
C4 C3 C3 137.3(16) . 2_655 ?
C4 C3 C4 163.8(8) . 2_655 ?
C4 C3 C2 115.3(9) . 2_655 ?
C4 C3 C2 120.0 . . ?
C4 C3 C2 84.5(10) . 3_665 ?
C4 C3 C2 79.1(16) 2_655 2_655 ?
C4 C3 N4 62.7(10) . 3_665 ?
C2 C3 C3 84.0(6) . 3_665 ?
C2 C3 C3 66.7(5) . 2_655 ?
C2 C3 C4 76.0(6) . 2_655 ?
C2 C3 C4 111.1(10) 3_665 2_655 ?
C2 C3 C2 32.7(9) . 2_655 ?
C2 C3 C2 41.6(9) . 3_665 ?
C2 C3 C2 33.7(7) 3_665 2_655 ?
C2 C3 N4 59.6(9) . 3_665 ?
C2 C3 N4 43.5(8) 3_665 3_665 ?
N4 C3 C4 131.7(12) 3_665 2_655 ?
N4 C3 C2 73.7(6) 3_665 2_655 ?
C3 C4 C3 53.9(15) . 3_665 ?
C3 C4 C5 120.0 . . ?
C3 C4 C2 52.2(8) . 3_665 ?
C3 C4 C2 42.0(6) 3_665 3_665 ?
C3 C4 N4 66.6(12) . 3_665 ?
C5 C4 C3 97.1(12) . 3_665 ?
C5 C4 C2 71.1(7) . 3_665 ?
C5 C4 N4 55.8(12) . 3_665 ?
N4 C4 C3 78.6(10) 3_665 3_665 ?
N4 C4 C2 36.6(6) 3_665 3_665 ?
C4 C5 N4 69.5(12) . 3_665 ?
C6 C5 C4 120.00(6) . . ?
C6 C5 N4 53.7(11) . 3_665 ?
C5 C6 C1 120.0 . . ?
C5 C6 C2 83.3(5) . 3_665 ?
C1 C6 C2 42.2(6) . 3_665 ?
N4 C6 C5 63.9(12) 3_665 . ?
N4 C6 C1 59.9(11) 3_665 . ?
N4 C6 C2 45.9(9) 3_665 3_665 ?
N18 C6 C5 115.7(11) . . ?
N18 C6 C1 124.3(11) . . ?
N18 C6 C2 152.0(13) . 3_665 ?
N18 C6 N4 160.0(17) . 3_665 ?
C6 C1 S1 120.0(7) . . ?
C6 C1 C2 120.0 . . ?
C6 C1 C2 119.9(9) . 2_655 ?
C1 C1 S1 69.0(6) 3_665 . ?
C1 C1 S1 69.0(6) 2_655 . ?
C1 C1 C6 122.5(15) 3_665 . ?
C1 C1 C6 170.9(5) 2_655 . ?
C1 C1 C1 60.0 2_655 3_665 ?
C1 C1 C2 42.6(6) 3_665 2_655 ?
C1 C1 C2 51.0(3) 2_655 . ?
C1 C1 C2 79.5(10) 3_665 . ?
C1 C1 C2 54.9(9) 2_655 2_655 ?
C1 C1 N4 130.5(14) 3_665 3_665 ?
C1 C1 N4 116(2) 2_655 3_665 ?
C2 C1 S1 141.6(16) 3_665 . ?
C2 C1 S1 120.0(7) . . ?
C2 C1 S1 105.4(10) 2_655 . ?
C2 C1 C6 82.2(15) 3_665 . ?
C2 C1 C1 72.6(13) 3_665 3_665 ?
C2 C1 C1 90.7(11) 3_665 2_655 ?
C2 C1 C2 40.0(13) . 2_655 ?
C2 C1 C2 39.8(11) 3_665 2_655 ?
C2 C1 C2 49.4(14) 3_665 . ?
C2 C1 N4 57.9(9) 3_665 3_665 ?
N4 C1 S1 160.3(16) 3_665 . ?
N4 C1 C6 55.3(15) 3_665 . ?
N4 C1 C2 68.2(14) 3_665 . ?
N4 C1 C2 91.9(15) 3_665 2_655 ?
C3 C2 C3 49.4(10) 2_655 3_665 ?
C3 C2 C3 60.4(15) . 2_655 ?
C3 C2 C3 50.7(11) . 3_665 ?
C3 C2 C4 86.1(7) 3_665 2_655 ?
C3 C2 C4 43.4(6) 2_655 2_655 ?
C3 C2 C4 62.0(14) . 2_655 ?
C3 C2 C6 125.6(7) . 2_655 ?
C3 C2 C6 117(2) 2_655 2_655 ?
C3 C2 C1 132.3(8) . 3_665 ?
C3 C2 C1 100.9(16) 2_655 3_665 ?
C3 C2 N4 68.7(10) . 3_665 ?
C6 C2 C3 165.9(16) 2_655 3_665 ?
C6 C2 C4 81.0(14) 2_655 2_655 ?
C6 C2 C1 102.05(12) 2_655 3_665 ?
C1 C2 C3 123(3) 2_655 2_655 ?
C1 C2 C3 120.00(5) . . ?
C1 C2 C3 129(2) 2_655 3_665 ?
C1 C2 C3 176.3(15) 2_655 . ?
C1 C2 C3 83.1(16) 3_665 3_665 ?
C1 C2 C3 96.7(13) . 3_665 ?
C1 C2 C3 139.1(15) . 2_655 ?
C1 C2 C4 135.0(17) 3_665 2_655 ?
C1 C2 C4 177.2(10) . 2_655 ?
C1 C2 C4 122(2) 2_655 2_655 ?
C1 C2 C6 96.2(9) . 2_655 ?
C1 C2 C6 55.6(8) 2_655 2_655 ?
C1 C2 C1 45.6(10) . 3_665 ?
C1 C2 C1 46.6(8) 2_655 3_665 ?
C1 C2 C1 56.4(13) 2_655 . ?
C1 C2 N4 54.0(10) . 3_665 ?
C1 C2 N4 69.4(17) 2_655 . ?
C1 C2 N4 107.6(17) 2_655 3_665 ?
C2 C2 C3 91.1(9) 3_665 2_655 ?
C2 C2 C3 103.3(5) 2_655 . ?
C2 C2 C3 58.8(16) 2_655 2_655 ?
C2 C2 C3 79.6(6) 3_665 . ?
C2 C2 C3 44.0(12) 3_665 3_665 ?
C2 C2 C3 55.2(6) 2_655 3_665 ?
C2 C2 C4 130.1(8) 3_665 2_655 ?
C2 C2 C4 98(2) 2_655 2_655 ?
C2 C2 C6 148.8(9) 3_665 2_655 ?
C2 C2 C6 121(2) 2_655 2_655 ?
C2 C2 C1 77.9(15) 2_655 2_655 ?
C2 C2 C1 42.1(3) 2_655 3_665 ?
C2 C2 C1 55.9(11) 3_665 3_665 ?
C2 C2 C1 84.1(10) 2_655 . ?
C2 C2 C1 52.7(4) 3_665 . ?
C2 C2 C1 98.1(9) 3_665 2_655 ?
C2 C2 C2 60.0 3_665 2_655 ?
C2 C2 N4 83.7(16) 2_655 . ?
C2 C2 N4 143.6(16) 3_665 . ?
C2 C2 N4 51.6(15) 3_665 3_665 ?
C2 C2 N4 111.5(15) 2_655 3_665 ?
N4 C2 C3 114.2(14) . . ?
N4 C2 C3 70.5(16) . 2_655 ?
N4 C2 C3 76.7(16) 3_665 3_665 ?
N4 C2 C3 121.4(12) 3_665 2_655 ?
N4 C2 C3 117.9(14) . 3_665 ?
N4 C2 C4 127(2) 3_665 2_655 ?
N4 C2 C4 52.3(19) . 2_655 ?
N4 C2 C6 116(3) 3_665 2_655 ?
N4 C2 C6 48.9(19) . 2_655 ?
N4 C2 C1 92.5(19) 3_665 3_665 ?
N4 C2 C1 125.8(14) . . ?
N4 C2 C1 96.0(14) . 3_665 ?
N4 C2 N4 163.9(14) . 3_665 ?
C4 N4 C3 50.7(8) 2_655 2_655 ?
C5 N4 C3 104(2) 2_655 2_655 ?
C5 N4 C4 54.7(18) 2_655 2_655 ?
C5 N4 C2 143(4) 2_655 2_655 ?
C6 N4 C3 145(4) 2_655 2_655 ?
C6 N4 C4 114(3) 2_655 2_655 ?
C6 N4 C5 62.4(16) 2_655 2_655 ?
C6 N4 C1 65(2) 2_655 2_655 ?
C6 N4 C2 119(3) 2_655 2_655 ?
C1 N4 C3 107.4(17) 2_655 2_655 ?
C1 N4 C4 144(3) 2_655 2_655 ?
C1 N4 C5 123(4) 2_655 2_655 ?
C1 N4 C2 57.8(9) 2_655 2_655 ?
C2 N4 C3 66.1(15) . 2_655 ?
C2 N4 C3 51.8(11) 2_655 2_655 ?
C2 N4 C4 91(2) . 2_655 ?
C2 N4 C4 100.9(17) 2_655 2_655 ?
C2 N4 C5 103(3) . 2_655 ?
C2 N4 C6 85(2) . 2_655 ?
C2 N4 C1 52.8(11) . 2_655 ?
C2 N4 C2 44.7(14) . 2_655 ?
S1A S1A Sn1 64.7(5) 2_655 . ?
S1A S1A Sn1 73.4(5) 3_665 3_665 ?
S1A S1A Sn1 63.7(5) 3_665 . ?
S1A S1A Sn1 74.1(6) 2_655 2_655 ?
S1A S1A Sn1 67.3(7) 2_655 3_665 ?
S1A S1A Sn1 69.0(7) 3_665 2_655 ?
C1A S1A S1A 56.8(3) . 2_655 ?
C1A S1A Sn1 110.6(6) . . ?
C1A S1A Sn1 119.2(8) . 2_655 ?
C1A S1A Sn1 117.6(7) . 3_665 ?
C6A S1A S1A 105.2(7) 2_655 2_655 ?
C6A S1A C1A 51.5(9) 2_655 . ?
C6A S1A Sn1 161.5(11) 2_655 2_655 ?
C6A S1A Sn1 158.0(11) 2_655 . ?
C6A S1A Sn1 167.5(11) 2_655 3_665 ?
N18A S1A S1A 118(2) 2_655 2_655 ?
N18A S1A C1A 101.9(16) 2_655 . ?
N18A S1A C6A 63.6(14) 2_655 2_655 ?
N18A S1A Sn1 128.4(10) 2_655 3_665 ?
N18A S1A Sn1 138.2(10) 2_655 . ?
N18A S1A Sn1 133.7(12) 2_655 2_655 ?
Sn1 S1A Sn1 9.6(8) 2_655 . ?
Sn1 S1A Sn1 10.7(9) 2_655 3_665 ?
Sn1 S1A Sn1 9.8(8) 3_665 . ?
S1A C1A S1A 66.4(5) . 2_655 ?
C2A C1A S1A 160.5(4) 3_665 2_655 ?
C2A C1A S1A 123.0(7) . . ?
C2A C1A S1A 100.4(5) 3_665 . ?
C2A C1A S1A 123.0(3) 2_655 2_655 ?
C2A C1A S1A 100.4(11) . 2_655 ?
C2A C1A S1A 160.5(6) 2_655 . ?
C2A C1A C2A 74.1(4) 3_665 2_655 ?
C2A C1A C2A 74.1(9) . 2_655 ?
C2A C1A C6A 120.0 . . ?
C6A C1A S1A 116.9(7) 2_655 2_655 ?
C6A C1A S1A 103.9(9) 3_665 . ?
C6A C1A S1A 116.9(8) . . ?
C6A C1A S1A 54.4(9) 3_665 2_655 ?
C6A C1A S1A 54.4(7) 2_655 . ?
C6A C1A S1A 103.9(10) . 2_655 ?
C6A C1A C2A 46.6(9) . 2_655 ?
C6A C1A C2A 94.8(8) 3_665 2_655 ?
C6A C1A C2A 94.8(10) 2_655 . ?
C6A C1A C2A 46.6(5) 3_665 . ?
C6A C1A C2A 120.0(8) 2_655 2_655 ?
C6A C1A C6A 119.8(15) 2_655 . ?
C6A C1A C6A 119.8(15) 3_665 . ?
C1A C2A C2A 52.9(3) . 2_655 ?
C1A C2A C3A 120.0 . . ?
C1A C2A C3A 100.9(18) . 3_665 ?
C1A C2A C4A 149(3) . 3_665 ?
C1A C2A N4A 102.6(9) . . ?
C2A C2A C3A 91.7(11) 2_655 3_665 ?
C2A C2A C3A 48.3(16) 3_665 3_665 ?
C3A C2A C2A 67.6(4) . 2_655 ?
C3A C2A C3A 86.8(12) . 3_665 ?
C3A C2A C4A 76(2) . 3_665 ?
C3A C2A N4A 137.4(9) . . ?
C4A C2A C2A 128.8(14) 3_665 2_655 ?
C4A C2A C3A 50.6(10) 3_665 3_665 ?
C5A C2A C1A 140.3(3) 3_665 . ?
C5A C2A C2A 143(3) 3_665 2_655 ?
C5A C2A C3A 85(2) 3_665 . ?
C5A C2A C3A 111.4(19) 3_665 3_665 ?
C5A C2A C4A 61.4(17) 3_665 3_665 ?
C5A C2A N4A 58(3) 3_665 . ?
C6A C2A C1A 66.7(12) 3_665 . ?
C6A C2A C2A 92.6(19) 3_665 2_655 ?
C6A C2A C3A 113.1(11) 3_665 . ?
C6A C2A C3A 160(2) 3_665 3_665 ?
C6A C2A C4A 135(2) 3_665 3_665 ?
C6A C2A N4A 81(3) 3_665 . ?
N4A C2A C2A 154.8(11) . 2_655 ?
N4A C2A C3A 87(2) . 3_665 ?
N4A C2A C4A 67.7(18) . 3_665 ?
C2A C3A C2A 64.2(7) . 2_655 ?
C2A C3A C4A 109.6(13) 2_655 3_665 ?
C2A C3A C4A 54.7(6) . 3_665 ?
C4A C3A C2A 56.3(7) . 2_655 ?
C4A C3A C2A 120.0 . . ?
C4A C3A C4A 155(2) . 3_665 ?
C5A C3A C4A 46.5(12) 3_665 3_665 ?
C2A C4A C3A 49.2(8) 2_655 2_655 ?
C3A C4A C2A 73.1(10) . 2_655 ?
C3A C4A C3A 84.5(17) . 2_655 ?
C3A C4A C5A 120.0 . . ?
C5A C4A C2A 47.6(10) . 2_655 ?
C5A C4A C3A 65.2(11) . 2_655 ?
N4A C4A C3A 101.9(9) 2_655 2_655 ?
C2A C5A C3A 52.7(15) 2_655 2_655 ?
C2A C5A C4A 71.0(7) 2_655 . ?
C2A C5A C6A 50.0(5) 2_655 . ?
C4A C5A C3A 68.3(10) . 2_655 ?
C6A C5A C3A 82.6(9) . 2_655 ?
C6A C5A C4A 120.0 . . ?
N4A C5A C3A 121(3) 2_655 2_655 ?
N4A C5A C4A 76(2) 2_655 . ?
N4A C5A C6A 77.4(11) 2_655 . ?
C1A C6A N18A 108.5(8) . . ?
C2A C6A C1A 66.7(12) 2_655 . ?
C2A C6A C5A 54.5(12) 2_655 . ?
C2A C6A N18A 157(2) 2_655 . ?
C5A C6A C1A 120.0 . . ?
C5A C6A N18A 129.9(9) . . ?
S1A N18A C6A 67.7(13) 3_665 . ?
C2A N4A C4A 56.6(19) . 3_665 ?
C5A N4A C2A 49.0(18) 3_665 . ?
C5A N4A C4A 54(2) 3_665 3_665 ?
S00A Sn1 S00A 123.7(9) . 3_665 ?
S00A Sn1 S00A 109.7(9) . 2_655 ?
S00A Sn1 S00A 107.4(10) 3_665 2_655 ?
S00A Sn1 S1A 83.9(9) . 3_665 ?
S00A Sn1 S1A 73.0(5) 2_655 . ?
S00A Sn1 S1A 116.5(10) . . ?
S00A Sn1 S1A 121.2(8) 3_665 3_665 ?
S00A Sn1 S1A 114.0(10) 3_665 . ?
S00A Sn1 S1A 123.0(9) . 2_655 ?
S00A Sn1 S1A 81.8(8) 3_665 2_655 ?
S1A Sn1 S00A 107.9(8) 2_655 2_655 ?
S1A Sn1 S00A 108.9(7) 3_665 2_655 ?
S1A Sn1 S1A 42.0(3) 2_655 . ?
S1A Sn1 S1A 42.2(3) 3_665 . ?
S1A Sn1 S1A 43.7(3) 3_665 2_655 ?
Sn1 Sn1 S00A 149(6) 3_665 . ?
Sn1 Sn1 S00A 26(5) 2_655 2_655 ?
Sn1 Sn1 S00A 40(5) 3_665 2_655 ?
Sn1 Sn1 S00A 93(7) 2_655 . ?
Sn1 Sn1 S1A 81(3) 3_665 2_655 ?
Sn1 Sn1 S1A 104(2) 2_655 2_655 ?
Sn1 Sn1 S1A 66.3(17) 3_665 . ?
Sn1 Sn1 S1A 62.4(12) 2_655 . ?
Sn1 Sn1 Sn1 60.00(9) 3_665 2_655 ?

_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).
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# 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_isc-25-znsns-nh2_sq
_database_code_depnum_ccdc_archive 'CCDC 2254147'
loop_
_audit_author_name
_audit_author_address
'Jin Wu'
;Soochow University
China
;
_audit_update_record             
;
2023-04-05 deposited with the CCDC.	2023-10-16 downloaded from the CCDC.
;
_audit_creation_date             2023-03-25
_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         '1(C18 H12 N3 S17 Sn4 Zn4), 6(C7 H16 N)'
_chemical_formula_sum            'C60 H108 N9 S17 Sn4 Zn4'
_chemical_formula_weight         2236.83
_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'
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'

_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           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'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'
'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'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-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'
'-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'

_cell_length_a                   16.1920(5)
_cell_length_b                   16.1920(5)
_cell_length_c                   63.402(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     14395.8(10)
_cell_formula_units_Z            5.99994
_cell_measurement_reflns_used    8955
_cell_measurement_temperature    120.03
_cell_measurement_theta_max      25.349
_cell_measurement_theta_min      2.166
_shelx_estimated_absorpt_T_max   0.869
_shelx_estimated_absorpt_T_min   0.761
_exptl_absorpt_coefficient_mu    2.411
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5296
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0748 before and 0.0518 after correction.
The Ratio of minimum to maximum transmission is 0.7107.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             6738
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       76
_diffrn_reflns_limit_l_min       -76
_diffrn_reflns_number            16231
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         2.694
_diffrn_ambient_temperature      120.03
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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                4745
_reflns_number_total             5791
_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       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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         0.976
_refine_diff_density_min         -0.615
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         5791
_refine_ls_number_restraints     92
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0405
_refine_ls_restrained_S_all      1.053
_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)+(0.0450P)²+140.8980P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1010
_refine_ls_wR_factor_ref         0.1104
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 S009, C00M
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C00M, C00T
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C00V) \\sim Ueq, Uanis(C00T) \\sim Ueq, Uanis(C00M) \\sim Ueq,
Uanis(C00P) \\sim Ueq, Uanis(C00W) \\sim Ueq, Uanis(C00U) \\sim Ueq,
Uanis(N00S) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C00X) \\sim Ueq, Uanis(C00N)
\\sim Ueq, Uanis(N00I) \\sim Ueq, Uanis(C00L) \\sim Ueq, Uanis(C00O) \\sim Ueq,
Uanis(C00R) \\sim Ueq, Uanis(C00Q) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4.a Ternary CH refined with riding coordinates:
 C00E(H00E), C00H(H00J), C00O(H00Z), C00X(H1AA)
4.b Secondary CH2 refined with riding coordinates:
 N00C(H00A,H00B), C00D(H00C,H00D), C00F(H00F,H00G), C00G(H00H,H00I), N00I(H00R,
 H00S), C00L(H00U,H00X), C00N(H00Y,H), C00R(H0AA,HC)
4.c Aromatic/amide H refined with riding coordinates:
 C00P(H00P), C00T(H00T), C00V(H00V), C00W(H00W)
4.d Idealised Me refined as rotating group:
 C00J(H00K,H00L,H00M), C00K(H00N,H00O,H00Q), C00Q(H00,HA,HB), C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   geom
_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
Sn01 Sn 0.63978(2) 0.53250(2) 0.77769(2) 0.03028(11) Uani 1 1 d . . . . .
Sn02 Sn 0.666667 0.333333 0.69957(2) 0.0574(2) Uani 1 3 d S T P . .
Zn03 Zn 0.666667 0.333333 0.79614(2) 0.02363(19) Uani 1 3 d S T P . .
Zn04 Zn 0.52215(4) 0.31636(4) 0.74563(2) 0.03387(15) Uani 1 1 d . . . . .
S05 S 0.666667 0.333333 0.75855(3) 0.0280(4) Uani 1 3 d S T P . .
S006 S 0.66467(8) 0.46804(8) 0.80892(2) 0.0269(2) Uani 1 1 d . . . . .
S007 S 0.49229(9) 0.43125(9) 0.76077(2) 0.0364(3) Uani 1 1 d . . . . .
S008 S 0.39327(9) 0.16463(9) 0.75426(2) 0.0397(3) Uani 1 1 d . . . . .
S009 S 0.62220(12) 0.65982(10) 0.79394(2) 0.0491(4) Uani 1 1 d . U . . .
S00A S 0.52901(12) 0.34104(12) 0.70895(2) 0.0545(4) Uani 1 1 d . . . . .
S00B S 0.666667 0.333333 0.66124(5) 0.131(2) Uani 1 3 d S T P . .
N00C N 0.4127(3) 0.3159(3) 0.80596(7) 0.0376(10) Uani 1 1 d . . . . .
H00A H 0.427830 0.331209 0.792140 0.045 Uiso 1 1 calc R . . . .
H00B H 0.459730 0.308376 0.811883 0.045 Uiso 1 1 calc R . . . .
C00D C 0.4094(4) 0.3960(4) 0.81670(8) 0.0365(11) Uani 1 1 d . . . . .
H00C H 0.470586 0.455878 0.814536 0.044 Uiso 1 1 calc R . . . .
H00D H 0.400425 0.383360 0.832051 0.044 Uiso 1 1 calc R . . . .
C00E C 0.3280(4) 0.4076(4) 0.80805(8) 0.0377(11) Uani 1 1 d . . . . .
H00E H 0.341071 0.425659 0.792822 0.045 Uiso 1 1 calc R . . . .
C00F C 0.3211(4) 0.2240(4) 0.80729(9) 0.0408(12) Uani 1 1 d . . . . .
H00F H 0.307005 0.203742 0.822210 0.049 Uiso 1 1 calc R . . . .
H00G H 0.326748 0.174149 0.799439 0.049 Uiso 1 1 calc R . . . .
C00G C 0.2347(4) 0.3135(4) 0.80959(8) 0.0385(12) Uani 1 1 d . . . . .
H00H H 0.219280 0.295911 0.824613 0.046 Uiso 1 1 calc R . . . .
H00I H 0.182692 0.320992 0.803398 0.046 Uiso 1 1 calc R . . . .
C00H C 0.2408(4) 0.2346(4) 0.79814(8) 0.0399(12) Uani 1 1 d . . . . .
H00J H 0.255094 0.252694 0.782947 0.048 Uiso 1 1 calc R . . . .
N00I N 0.4268(4) 0.0644(4) 0.71326(9) 0.0723(17) Uani 1 1 d . U . . .
H00R H 0.418132 0.091307 0.725044 0.087 Uiso 1 1 calc R . . . .
H00S H 0.490623 0.091492 0.711005 0.087 Uiso 1 1 calc R . . . .
C00J C 0.3250(5) 0.4883(5) 0.81980(10) 0.0533(15) Uani 1 1 d . . . . .
H00K H 0.312023 0.471763 0.834774 0.080 Uiso 1 1 calc GR . . . .
H00L H 0.274522 0.497857 0.813866 0.080 Uiso 1 1 calc GR . . . .
H00M H 0.386580 0.547144 0.818327 0.080 Uiso 1 1 calc GR . . . .
C00K C 0.1477(4) 0.1390(4) 0.79948(11) 0.0567(16) Uani 1 1 d . . . . .
H00N H 0.153782 0.091061 0.791278 0.085 Uiso 1 1 calc GR . . . .
H00O H 0.095361 0.146191 0.793771 0.085 Uiso 1 1 calc GR . . . .
H00Q H 0.134306 0.118706 0.814243 0.085 Uiso 1 1 calc GR . . . .
C00L C 0.3847(7) -0.0411(7) 0.71679(15) 0.098(3) Uani 1 1 d . U . . .
H00U H 0.414603 -0.051641 0.729357 0.117 Uiso 1 1 calc R . . . .
H00X H 0.315483 -0.070471 0.719551 0.117 Uiso 1 1 calc R . . . .
C00M C 0.6152(7) 0.7283(6) 0.77181(13) 0.081(2) Uani 1 1 d . U . . .
C00N C 0.3832(8) 0.0839(7) 0.69536(15) 0.102(3) Uani 1 1 d . U . . .
H00Y H 0.408064 0.153298 0.693971 0.123 Uiso 1 1 calc R . . . .
H H 0.313139 0.051376 0.697075 0.123 Uiso 1 1 calc R . . . .
C00O C 0.3997(8) -0.0871(8) 0.69845(16) 0.107(3) Uani 1 1 d . U . . .
H00Z H 0.469903 -0.061014 0.696897 0.129 Uiso 1 1 calc R . . . .
C00P C 0.7025(10) 0.7931(8) 0.76158(17) 0.122(4) Uani 1 1 d . U . . .
H00P H 0.759163 0.793099 0.765438 0.146 Uiso 1 1 calc R . . . .
C00Q C 0.3536(10) -0.1931(7) 0.7013(2) 0.139(4) Uani 1 1 d . U . . .
H00 H 0.384454 -0.207058 0.712915 0.209 Uiso 1 1 calc GR . . . .
HA H 0.360489 -0.221831 0.688247 0.209 Uiso 1 1 calc GR . . . .
HB H 0.285724 -0.219659 0.704422 0.209 Uiso 1 1 calc GR . . . .
C00R C 0.3649(9) -0.0655(8) 0.67889(17) 0.122(4) Uani 1 1 d . U . . .
H0AA H 0.294661 -0.095152 0.679587 0.147 Uiso 1 1 calc R . . . .
HC H 0.380593 -0.093489 0.666730 0.147 Uiso 1 1 calc R . . . .
N00S N 0.6286(12) 0.9296(10) 0.72858(18) 0.186(5) Uani 1 1 d . U . . .
C00T C 0.5365(10) 0.7283(10) 0.76834(17) 0.125(4) Uani 1 1 d . U . . .
H00T H 0.479111 0.683857 0.775211 0.149 Uiso 1 1 calc R . . . .
C00U C 0.6252(11) 0.8601(9) 0.7445(2) 0.122(4) Uani 1 1 d . U . . .
C00V C 0.5382(11) 0.8002(8) 0.75317(16) 0.117(3) Uani 1 1 d . U . . .
H00V H 0.482889 0.803843 0.749871 0.140 Uiso 1 1 calc R . . . .
C00W C 0.7071(11) 0.8548(9) 0.74652(19) 0.130(4) Uani 1 1 d . U . . .
H00W H 0.762113 0.891208 0.738093 0.156 Uiso 1 1 calc R . . . .
C00X C 0.4103(10) 0.0446(9) 0.67541(17) 0.133(4) Uani 1 1 d . U . . .
H1AA H 0.481215 0.074866 0.674434 0.160 Uiso 1 1 calc R . . . .
C5 C 0.3728(15) 0.0679(15) 0.6560(3) 0.231(9) Uani 1 1 d . U . . .
H5A H 0.406689 0.137109 0.653912 0.347 Uiso 1 1 calc GR . . . .
H5B H 0.304507 0.044614 0.657727 0.347 Uiso 1 1 calc GR . . . .
H5C H 0.382771 0.037093 0.643745 0.347 Uiso 1 1 calc GR . . . .


_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
Sn01 S006 2.3651(11) . ?
Sn01 S007 2.3721(13) . ?
Sn01 S008 2.3731(14) 3_665 ?
Sn01 S009 2.4451(14) . ?
Sn02 S00A 2.3696(18) . ?
Sn02 S00A 2.3696(18) 2_655 ?
Sn02 S00A 2.3697(18) 3_665 ?
Sn02 S00B 2.430(3) . ?
Zn03 S05 2.383(2) . ?
Zn03 S006 2.3422(11) . ?
Zn03 S006 2.3422(11) 3_665 ?
Zn03 S006 2.3422(12) 2_655 ?
Zn04 S05 2.3620(8) . ?
Zn04 S007 2.3486(14) . ?
Zn04 S008 2.3586(15) . ?
Zn04 S00A 2.3532(15) . ?
S009 C00M 1.827(9) . ?
N00C C00D 1.491(6) . ?
N00C C00F 1.488(7) . ?
C00D C00E 1.523(7) . ?
C00E C00G 1.520(8) . ?
C00E C00J 1.526(8) . ?
C00F C00H 1.510(7) . ?
C00G C00H 1.515(7) . ?
C00H C00K 1.530(8) . ?
N00I C00L 1.507(11) . ?
N00I C00N 1.452(10) . ?
C00L C00O 1.465(12) . ?
C00M C00P 1.427(15) . ?
C00M C00T 1.292(14) . ?
C00N C00X 1.573(15) . ?
C00O C00Q 1.501(14) . ?
C00O C00R 1.475(14) . ?
C00P C00W 1.356(14) . ?
C00R C00X 1.568(16) . ?
N00S C00U 1.491(15) . ?
C00T C00V 1.500(15) . ?
C00U C00V 1.364(16) . ?
C00U C00W 1.377(16) . ?
C00X C5 1.500(17) . ?

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
S006 Sn01 S007 114.11(4) . . ?
S006 Sn01 S008 116.10(4) . 3_665 ?
S006 Sn01 S009 97.86(5) . . ?
S007 Sn01 S008 113.92(5) . 3_665 ?
S007 Sn01 S009 105.77(5) . . ?
S008 Sn01 S009 106.88(5) 3_665 . ?
S00A Sn02 S00A 113.92(3) 2_655 . ?
S00A Sn02 S00A 113.92(3) 3_665 . ?
S00A Sn02 S00A 113.92(3) 2_655 3_665 ?
S00A Sn02 S00B 104.54(4) 2_655 . ?
S00A Sn02 S00B 104.54(4) 3_665 . ?
S00A Sn02 S00B 104.53(4) . . ?
S006 Zn03 S05 110.25(3) 2_655 . ?
S006 Zn03 S05 110.25(3) . . ?
S006 Zn03 S05 110.25(3) 3_665 . ?
S006 Zn03 S006 108.68(3) 3_665 2_655 ?
S006 Zn03 S006 108.68(3) 3_665 . ?
S006 Zn03 S006 108.68(3) 2_655 . ?
S007 Zn04 S05 110.51(4) . . ?
S007 Zn04 S008 107.76(5) . . ?
S007 Zn04 S00A 106.29(6) . . ?
S008 Zn04 S05 110.48(4) . . ?
S00A Zn04 S05 111.30(6) . . ?
S00A Zn04 S008 110.37(6) . . ?
Zn04 S05 Zn03 110.30(4) . . ?
Zn04 S05 Zn03 110.30(4) 2_655 . ?
Zn04 S05 Zn03 110.30(4) 3_665 . ?
Zn04 S05 Zn04 108.63(4) 2_655 . ?
Zn04 S05 Zn04 108.63(4) 2_655 3_665 ?
Zn04 S05 Zn04 108.63(4) . 3_665 ?
Zn03 S006 Sn01 101.89(5) . . ?
Zn04 S007 Sn01 101.39(5) . . ?
Zn04 S008 Sn01 101.26(5) . 2_655 ?
C00M S009 Sn01 104.9(2) . . ?
Zn04 S00A Sn02 101.82(6) . . ?
C00F N00C C00D 113.1(4) . . ?
N00C C00D C00E 110.7(4) . . ?
C00D C00E C00J 109.2(4) . . ?
C00G C00E C00D 109.9(4) . . ?
C00G C00E C00J 112.7(4) . . ?
N00C C00F C00H 110.4(4) . . ?
C00H C00G C00E 111.3(4) . . ?
C00F C00H C00G 109.6(4) . . ?
C00F C00H C00K 109.5(5) . . ?
C00G C00H C00K 112.3(5) . . ?
C00N N00I C00L 111.7(6) . . ?
C00O C00L N00I 111.3(8) . . ?
C00P C00M S009 117.1(7) . . ?
C00T C00M S009 119.4(9) . . ?
C00T C00M C00P 122.4(11) . . ?
N00I C00N C00X 106.1(8) . . ?
C00L C00O C00Q 111.9(10) . . ?
C00L C00O C00R 111.5(10) . . ?
C00R C00O C00Q 109.9(9) . . ?
C00W C00P C00M 122.1(13) . . ?
C00O C00R C00X 111.8(9) . . ?
C00M C00T C00V 118.3(13) . . ?
C00V C00U N00S 116.4(12) . . ?
C00V C00U C00W 127.0(13) . . ?
C00W C00U N00S 115.9(14) . . ?
C00U C00V C00T 115.0(12) . . ?
C00P C00W C00U 114.3(14) . . ?
C00R C00X C00N 106.2(10) . . ?
C5 C00X C00N 109.2(13) . . ?
C5 C00X C00R 112.5(12) . . ?

_platon_squeeze_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 0.000 0.000 0.074 7 0 ' '
2 0.000 0.000 0.097 5 1 ' '
3 0.000 0.000 0.133 12 1 ' '
4 0.000 0.000 0.278 254 19 ' '
5 0.000 0.000 0.722 255 19 ' '
6 0.000 0.000 0.868 13 1 ' '
7 0.000 0.000 0.908 7 1 ' '
8 0.000 0.000 0.930 5 0 ' '
9 0.333 0.667 0.388 253 19 ' '
10 0.333 0.667 0.945 254 19 ' '
11 0.333 0.667 0.534 14 1 ' '
12 0.333 0.667 0.799 14 1 ' '
13 0.333 0.667 0.574 7 1 ' '
14 0.333 0.667 0.597 5 0 ' '
15 0.333 0.667 0.740 7 0 ' '
16 0.333 0.667 0.763 5 1 ' '
17 0.667 0.333 0.055 253 19 ' '
18 0.667 0.333 0.612 255 19 ' '
19 0.667 0.333 0.201 14 1 ' '
20 0.666 0.333 0.466 14 1 ' '
21 0.667 0.333 0.241 7 1 ' '
22 0.667 0.333 0.264 5 0 ' '
23 0.667 0.333 0.407 7 0 ' '
24 0.667 0.333 0.430 5 1 ' '

_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_isc-25-4-och3_sq
_database_code_depnum_ccdc_archive 'CCDC 2254146'
loop_
_audit_author_name
_audit_author_address
'Jin Wu'
;Soochow University
China
;
_audit_update_record             
;
2023-04-05 deposited with the CCDC.	2023-10-16 downloaded from the CCDC.
;
_audit_creation_date             2023-03-25
_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         '1(C21 H21 O3 S17 Sn4 Zn4), 6(C7 H16 N)'
_chemical_formula_sum            'C63 H117 N6 O3 S17 Sn4 Zn4'
_chemical_formula_weight         2287.90
_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'
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'

_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           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'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'
'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'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-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'
'-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'

_cell_length_a                   16.1193(8)
_cell_length_b                   16.1193(8)
_cell_length_c                   64.468(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     14506.6(17)
_cell_formula_units_Z            5.99994
_cell_measurement_reflns_used    9163
_cell_measurement_temperature    120.03
_cell_measurement_theta_max      25.358
_cell_measurement_theta_min      2.527
_shelx_estimated_absorpt_T_max   0.831
_shelx_estimated_absorpt_T_min   0.762
_exptl_absorpt_coefficient_mu    2.396
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1080 before and 0.0779 after correction.
The Ratio of minimum to maximum transmission is 0.7489.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light colourless'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             6918
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       77
_diffrn_reflns_limit_l_min       -76
_diffrn_reflns_number            40719
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.379
_diffrn_reflns_theta_min         2.150
_diffrn_ambient_temperature      120.03
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_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                5008
_reflns_number_total             5895
_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       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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         0.670
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         5895
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0388
_refine_ls_restrained_S_all      1.133
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0295P)²+182.2781P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0970
_refine_ls_wR_factor_ref         0.1056
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C8) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3.a Ternary CH refined with riding coordinates:
 C00H(H00L), C00I(H00M), C00M(H00), C00U(H2AA)
3.b Secondary CH2 refined with riding coordinates:
 N00C(H00D,H00E), C00D(H00F,H00G), N00E(H00W,H00X), C00F(H00H,H00I), C00G(H00J,
 H00K), C00L(H00Z,H), C00Q(H0AA,HA), C00S(H1AA,HB)
3.c Aromatic/amide H refined with riding coordinates:
 C00O(H00O), C00R(H00R), C00T(H00T), C00Y(H00Y)
3.d Idealised Me refined as rotating group:
 C00J(H00N,H00P,H00Q), C00K(H00S,H00U,H00V), C00W(H3AA,HC,HD), C00Z(H00A,H00B,
 H00C), C8(H8A,H8B,H8C)
;
_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
Sn01 Sn 0.46879(2) 0.36236(2) 0.77925(2) 0.02371(11) Uani 1 1 d . . . . .
Sn02 Sn 0.666667 0.333333 0.70194(2) 0.03493(16) Uani 1 3 d S T P . .
Zn03 Zn 0.666667 0.333333 0.79737(2) 0.01870(19) Uani 1 3 d S T P . .
Zn04 Zn 0.68476(4) 0.47887(4) 0.74754(2) 0.02567(14) Uani 1 1 d . . . . .
S05 S 0.666667 0.333333 0.76033(3) 0.0210(4) Uani 1 3 d S T P . .
S06 S 0.53184(8) 0.33615(8) 0.80998(2) 0.0214(2) Uani 1 1 d . . . . .
S07 S 0.57009(9) 0.50985(8) 0.76235(2) 0.0275(3) Uani 1 1 d . . . . .
S08 S 0.83736(9) 0.60766(9) 0.75636(2) 0.0313(3) Uani 1 1 d . . . . .
S009 S 0.66159(11) 0.47266(10) 0.71139(2) 0.0377(3) Uani 1 1 d . . . . .
S00A S 0.34116(10) 0.38270(12) 0.79475(3) 0.0438(4) Uani 1 1 d . . . . .
S00B S 0.666667 0.333333 0.66426(5) 0.0821(12) Uani 1 3 d S T P . .
N00C N 0.6829(3) 0.5875(3) 0.80668(7) 0.0286(9) Uani 1 1 d . . . . .
H00D H 0.667695 0.571828 0.793102 0.034 Uiso 1 1 calc R . . . .
H00E H 0.689221 0.539989 0.812733 0.034 Uiso 1 1 calc R . . . .
C00D C 0.7762(4) 0.6790(3) 0.80796(9) 0.0329(12) Uani 1 1 d . . . . .
H00F H 0.826211 0.672271 0.800503 0.039 Uiso 1 1 calc R . . . .
H00G H 0.795968 0.694184 0.822651 0.039 Uiso 1 1 calc R . . . .
N00E N 0.4281(4) 0.3664(4) 0.71685(8) 0.0490(13) Uani 1 1 d . . . . .
H00W H 0.489893 0.391113 0.712641 0.059 Uiso 1 1 calc R . . . .
H00X H 0.422711 0.341419 0.729765 0.059 Uiso 1 1 calc R . . . .
C00F C 0.6036(4) 0.5939(3) 0.81699(9) 0.0316(11) Uani 1 1 d . . . . .
H00H H 0.617136 0.605109 0.832029 0.038 Uiso 1 1 calc R . . . .
H00I H 0.543066 0.532420 0.815274 0.038 Uiso 1 1 calc R . . . .
C00G C 0.6874(4) 0.7678(4) 0.80926(9) 0.0325(11) Uani 1 1 d . . . . .
H00J H 0.680339 0.819723 0.802822 0.039 Uiso 1 1 calc R . . . .
H00K H 0.704988 0.784624 0.824003 0.039 Uiso 1 1 calc R . . . .
C00H C 0.5923(4) 0.6739(4) 0.80796(8) 0.0302(11) Uani 1 1 d . . . . .
H00L H 0.574051 0.659252 0.793018 0.036 Uiso 1 1 calc R . . . .
C00I C 0.7659(4) 0.7596(3) 0.79833(9) 0.0338(12) Uani 1 1 d . . . . .
H00M H 0.747361 0.743510 0.783448 0.041 Uiso 1 1 calc R . . . .
C00J C 0.8620(4) 0.8517(4) 0.79922(12) 0.0508(16) Uani 1 1 d . . . . .
H00N H 0.882095 0.867561 0.813713 0.076 Uiso 1 1 calc GR . . . .
H00P H 0.856146 0.903801 0.792899 0.076 Uiso 1 1 calc GR . . . .
H00Q H 0.909840 0.843080 0.791619 0.076 Uiso 1 1 calc GR . . . .
C00K C 0.5116(4) 0.6786(4) 0.81935(11) 0.0469(15) Uani 1 1 d . . . . .
H00S H 0.451701 0.617653 0.817690 0.070 Uiso 1 1 calc GR . . . .
H00U H 0.503926 0.730581 0.813551 0.070 Uiso 1 1 calc GR . . . .
H00V H 0.527416 0.690653 0.834128 0.070 Uiso 1 1 calc GR . . . .
C00L C 0.4047(5) 0.4440(5) 0.71780(11) 0.0581(18) Uani 1 1 d . . . . .
H00Z H 0.449822 0.494943 0.727278 0.070 Uiso 1 1 calc R . . . .
H H 0.339091 0.418470 0.723338 0.070 Uiso 1 1 calc R . . . .
C00M C 0.4111(6) 0.4855(6) 0.69650(13) 0.069(2) Uani 1 1 d . . . . .
H00 H 0.478257 0.513684 0.691262 0.083 Uiso 1 1 calc R . . . .
C00N C 0.2796(5) 0.3925(7) 0.77335(14) 0.072(2) Uani 1 1 d . . . . .
C00O C 0.2137(7) 0.3093(9) 0.76391(15) 0.091(3) Uani 1 1 d . . . . .
H00O H 0.207843 0.250016 0.768068 0.109 Uiso 1 1 calc R . . . .
O00P O 0.1101(9) 0.4107(11) 0.72713(14) 0.182(5) Uani 1 1 d . . . . .
C00Q C 0.3452(11) 0.4079(9) 0.68216(17) 0.135(5) Uani 1 1 d . . . . .
H0AA H 0.350198 0.434520 0.668084 0.162 Uiso 1 1 calc R . . . .
HA H 0.278272 0.381203 0.686976 0.162 Uiso 1 1 calc R . . . .
C00R C 0.1543(7) 0.3112(10) 0.74800(16) 0.108(4) Uani 1 1 d . . . . .
H00R H 0.108495 0.254234 0.741204 0.129 Uiso 1 1 calc R . . . .
C00S C 0.3649(9) 0.2900(7) 0.70259(19) 0.123(5) Uani 1 1 d . . . . .
H1AA H 0.298021 0.260150 0.707637 0.148 Uiso 1 1 calc R . . . .
HB H 0.383365 0.239952 0.702257 0.148 Uiso 1 1 calc R . . . .
C00T C 0.2909(7) 0.4795(8) 0.76788(14) 0.087(3) Uani 1 1 d . . . . .
H00T H 0.339800 0.536000 0.774268 0.105 Uiso 1 1 calc R . . . .
C00U C 0.3706(15) 0.3277(12) 0.6814(2) 0.190(9) Uani 1 1 d . . . . .
H2AA H 0.431382 0.345135 0.673832 0.228 Uiso 1 1 calc R . . . .
C00V C 0.1660(10) 0.4017(13) 0.74260(18) 0.120(5) Uani 1 1 d . . . . .
C00W C 0.3855(9) 0.5633(8) 0.6980(2) 0.119(4) Uani 1 1 d . . . . .
H3AA H 0.320073 0.536224 0.703301 0.178 Uiso 1 1 calc GR . . . .
HC H 0.389674 0.590780 0.684205 0.178 Uiso 1 1 calc GR . . . .
HD H 0.430166 0.613517 0.707420 0.178 Uiso 1 1 calc GR . . . .
C00Y C 0.2315(11) 0.4864(12) 0.75304(18) 0.123(5) Uani 1 1 d . . . . .
H00Y H 0.235003 0.545850 0.750090 0.148 Uiso 1 1 calc R . . . .
C00Z C 0.0237(13) 0.3151(18) 0.7206(3) 0.254(13) Uani 1 1 d . . . . .
H00A H 0.043124 0.285588 0.709804 0.381 Uiso 1 1 calc GR . . . .
H00B H -0.026760 0.326259 0.715262 0.381 Uiso 1 1 calc GR . . . .
H00C H -0.000470 0.272357 0.732663 0.381 Uiso 1 1 calc GR . . . .
C8 C 0.274(2) 0.231(2) 0.6720(5) 0.317(14) Uani 1 1 d . U . . .
H8A H 0.216369 0.225394 0.678687 0.475 Uiso 1 1 calc GR . . . .
H8B H 0.278284 0.174151 0.674938 0.475 Uiso 1 1 calc GR . . . .
H8C H 0.270031 0.238384 0.657025 0.475 Uiso 1 1 calc GR . . . .


_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
Sn01 S06 2.3588(12) . ?
Sn01 S07 2.3715(13) . ?
Sn01 S08 2.3735(13) 2_655 ?
Sn01 S00A 2.4522(14) . ?
Sn02 S009 2.3676(14) . ?
Sn02 S009 2.3676(14) 3_665 ?
Sn02 S009 2.3675(15) 2_655 ?
Sn02 S00B 2.430(3) . ?
Zn03 S05 2.387(2) . ?
Zn03 S06 2.3419(11) . ?
Zn03 S06 2.3420(11) 2_655 ?
Zn03 S06 2.3420(11) 3_665 ?
Zn04 S05 2.3632(9) . ?
Zn04 S07 2.3450(13) . ?
Zn04 S08 2.3615(14) . ?
Zn04 S009 2.3545(15) . ?
S00A C00N 1.752(9) . ?
N00C C00D 1.491(6) . ?
N00C C00F 1.489(6) . ?
C00D C00I 1.522(7) . ?
N00E C00L 1.477(8) . ?
N00E C00S 1.465(10) . ?
C00F C00H 1.507(7) . ?
C00G C00H 1.526(7) . ?
C00G C00I 1.511(7) . ?
C00H C00K 1.528(7) . ?
C00I C00J 1.519(8) . ?
C00L C00M 1.508(10) . ?
C00M C00Q 1.490(14) . ?
C00M C00W 1.507(12) . ?
C00N C00O 1.368(14) . ?
C00N C00T 1.367(12) . ?
C00O C00R 1.414(13) . ?
O00P C00V 1.400(12) . ?
O00P C00Z 1.53(2) . ?
C00Q C00U 1.539(15) . ?
C00R C00V 1.418(18) . ?
C00S C00U 1.481(18) . ?
C00T C00Y 1.398(14) . ?
C00U C8 1.67(3) . ?
C00V C00Y 1.410(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
S06 Sn01 S07 115.03(4) . . ?
S06 Sn01 S08 115.90(4) . 2_655 ?
S06 Sn01 S00A 98.46(5) . . ?
S07 Sn01 S08 113.87(5) . 2_655 ?
S07 Sn01 S00A 104.85(5) . . ?
S08 Sn01 S00A 106.35(5) 2_655 . ?
S009 Sn02 S009 113.62(3) 3_665 . ?
S009 Sn02 S009 113.62(3) 2_655 . ?
S009 Sn02 S009 113.62(3) 3_665 2_655 ?
S009 Sn02 S00B 104.91(4) 3_665 . ?
S009 Sn02 S00B 104.91(4) 2_655 . ?
S009 Sn02 S00B 104.91(4) . . ?
S06 Zn03 S05 110.31(4) . . ?
S06 Zn03 S05 110.31(4) 3_665 . ?
S06 Zn03 S05 110.31(4) 2_655 . ?
S06 Zn03 S06 108.62(4) 2_655 . ?
S06 Zn03 S06 108.62(4) 2_655 3_665 ?
S06 Zn03 S06 108.62(4) . 3_665 ?
S07 Zn04 S05 110.50(4) . . ?
S07 Zn04 S08 107.48(5) . . ?
S07 Zn04 S009 106.66(5) . . ?
S08 Zn04 S05 110.24(4) . . ?
S009 Zn04 S05 111.40(6) . . ?
S009 Zn04 S08 110.42(5) . . ?
Zn04 S05 Zn03 110.42(5) 2_655 . ?
Zn04 S05 Zn03 110.42(5) 3_665 . ?
Zn04 S05 Zn03 110.42(5) . . ?
Zn04 S05 Zn04 108.51(5) 3_665 2_655 ?
Zn04 S05 Zn04 108.51(5) 3_665 . ?
Zn04 S05 Zn04 108.51(5) 2_655 . ?
Zn03 S06 Sn01 101.49(5) . . ?
Zn04 S07 Sn01 101.21(5) . . ?
Zn04 S08 Sn01 101.15(5) . 3_665 ?
Zn04 S009 Sn02 102.42(5) . . ?
C00N S00A Sn01 104.0(3) . . ?
C00F N00C C00D 112.5(4) . . ?
N00C C00D C00I 109.5(4) . . ?
C00S N00E C00L 111.9(6) . . ?
N00C C00F C00H 111.2(4) . . ?
C00I C00G C00H 110.9(4) . . ?
C00F C00H C00G 109.6(4) . . ?
C00F C00H C00K 109.1(4) . . ?
C00G C00H C00K 112.4(4) . . ?
C00G C00I C00D 109.8(4) . . ?
C00G C00I C00J 112.8(5) . . ?
C00J C00I C00D 109.0(5) . . ?
N00E C00L C00M 110.4(6) . . ?
C00Q C00M C00L 109.3(8) . . ?
C00Q C00M C00W 111.2(8) . . ?
C00W C00M C00L 109.0(8) . . ?
C00O C00N S00A 117.3(7) . . ?
C00T C00N S00A 120.3(8) . . ?
C00T C00N C00O 122.1(9) . . ?
C00N C00O C00R 120.2(11) . . ?
C00V O00P C00Z 113.6(14) . . ?
C00M C00Q C00U 110.3(9) . . ?
C00O C00R C00V 117.2(12) . . ?
N00E C00S C00U 111.1(10) . . ?
C00N C00T C00Y 120.9(12) . . ?
C00Q C00U C8 106.0(15) . . ?
C00S C00U C00Q 109.0(11) . . ?
C00S C00U C8 96.5(17) . . ?
O00P C00V C00R 121.3(15) . . ?
O00P C00V C00Y 116.6(14) . . ?
C00Y C00V C00R 122.0(10) . . ?
C00T C00Y C00V 117.4(12) . . ?

_platon_squeeze_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 0.000 0.000 0.000 7 0 ' '
2 0.000 0.000 0.062 7 0 ' '
3 0.000 0.000 0.128 17 0 ' '
4 0.000 0.000 0.171 8 0 ' '
5 0.000 0.000 0.279 281 24 ' '
6 0.000 0.000 0.721 281 24 ' '
7 0.000 0.000 0.830 8 0 ' '
8 0.000 0.000 0.873 17 0 ' '
9 0.000 0.000 0.938 7 0 ' '
10 0.333 0.667 0.388 283 24 ' '
11 0.333 0.667 0.945 283 24 ' '
12 0.333 0.667 0.539 18 0 ' '
13 0.333 0.667 0.795 18 0 ' '
14 0.333 0.667 0.496 8 0 ' '
15 0.333 0.667 0.605 7 -1 ' '
16 0.333 0.667 0.667 8 0 ' '
17 0.333 0.667 0.728 7 0 ' '
18 0.333 0.667 0.838 9 0 ' '
19 0.667 0.333 0.055 283 24 ' '
20 0.667 0.333 0.612 283 24 ' '
21 0.667 0.333 0.205 18 0 ' '
22 0.667 0.333 0.461 18 0 ' '
23 0.666 0.333 0.162 9 0 ' '
24 0.667 0.333 0.272 7 0 ' '
25 0.667 0.333 0.333 8 0 ' '
26 0.667 0.333 0.395 8 -1 ' '
27 0.666 0.333 0.504 8 0 ' '

_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_isc-25-4-ch3_sq
_database_code_depnum_ccdc_archive 'CCDC 2254148'
loop_
_audit_author_name
_audit_author_address
'Jin Wu'
;Soochow University
China
;
_audit_update_record             
;
2023-04-05 deposited with the CCDC.	2023-10-16 downloaded from the CCDC.
;
_audit_creation_date             2023-04-04
_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         '1(C21 S17 Sn4 Zn4), 6(C7 N)'
_chemical_formula_sum            'C64 N6 S16 Sn4 Zn4'
_chemical_formula_weight         2101.92
_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'
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'
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'

_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           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'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'
'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'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-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'
'-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'

_cell_length_a                   16.2154(3)
_cell_length_b                   16.2154(3)
_cell_length_c                   63.6173(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     14486.4(6)
_cell_formula_units_Z            5.99994
_cell_measurement_reflns_used    9877
_cell_measurement_temperature    119.97
_cell_measurement_theta_max      25.343
_cell_measurement_theta_min      2.512
_shelx_estimated_absorpt_T_max   0.833
_shelx_estimated_absorpt_T_min   0.764
_exptl_absorpt_coefficient_mu    2.371
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0783 before and 0.0570 after correction.
The Ratio of minimum to maximum transmission is 0.7517.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light colourless'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             6012
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       74
_diffrn_reflns_limit_l_min       -74
_diffrn_reflns_number            22034
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        24.712
_diffrn_reflns_theta_max         24.712
_diffrn_reflns_theta_min         3.163
_diffrn_ambient_temperature      119.97
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_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                4863
_reflns_number_total             5456
_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       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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         1.394
_refine_diff_density_min         -1.881
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         5456
_refine_ls_number_restraints     228
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0464
_refine_ls_restrained_S_all      1.150
_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)+(0.0672P)²+203.5251P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1264
_refine_ls_wR_factor_ref         0.1322
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C1AA-C5A
 1.53 with sigma of 0.01
 C3-C00P \\sim C7-C00P \\sim C7-C00T \\sim C00T-C00S \\sim C5-C00S \\sim C5-C3
 with sigma of 0.02
 C7_$1-C00P_$1 \\sim C3_$1-C00P_$1 \\sim C5_$1-C3_$1 \\sim C5_$1-C00S_$1 \\sim
C00T_$1-C00S_$1
 \\sim C7_$1-C00T_$1
 with sigma of 0.02
 S009_$1-C00P \\sim S009_$1-C0AA
 with sigma of 0.02
 C5A-C00U \\sim C6A-C5A
 with sigma of 0.02
2. Restrained planarity
 C5, C3, C00P, C7, C00T, C00S
 with sigma of 0.1
 C5A, C1AA, C6A, C3A, C0AA, C7A, C00U
 with sigma of 0.1
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C00P, S009
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C00P, C7
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C00P, C3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C3, C5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C7, C00T
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C5, C00S
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C00T, C00S
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C00S, C6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
Uanis(C00P) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C00T) \\sim Ueq, Uanis(C00S)
\\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C6) \\sim Ueq: with
sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(Sn02) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C0AA) \\sim Ueq, Uanis(C7A) \\sim Ueq, Uanis(C3A) \\sim Ueq, Uanis(C6A)
\\sim Ueq, Uanis(C1AA) \\sim Ueq, Uanis(C00U) \\sim Ueq: with sigma of 0.001
and sigma for terminal atoms of 0.002
Uanis(C5A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(S00C) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(C7A)=Sof(C0AA)=Sof(C3A)=Sof(C6A)=Sof(C1AA)=Sof(C00U)=Sof(C5A)=1-FVAR(1)
 Sof(C00P)=Sof(C00S)=Sof(C00T)=Sof(C3)=Sof(C5)=Sof(C6)=Sof(C7)=FVAR(1)
6.a Fitted hexagon refined as free rotating group:
 C7A(C0AA,C3A,C6A,C1AA,C00U)
;
_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
Sn01 Sn 0.64091(3) 0.53197(2) 0.77816(2) 0.03120(14) Uani 1 1 d . U . . .
Sn02 Sn 0.666667 0.333333 0.70037(2) 0.0616(2) Uani 1 3 d S TU P . .
Zn03 Zn 0.666667 0.333333 0.79656(2) 0.0233(2) Uani 1 3 d S TU P . .
Zn04 Zn 0.52288(5) 0.31790(5) 0.74626(2) 0.03560(18) Uani 1 1 d . U . . .
S05 S 0.66540(9) 0.46810(8) 0.80934(2) 0.0268(3) Uani 1 1 d . U . . .
S06 S 0.666667 0.333333 0.75915(3) 0.0280(4) Uani 1 3 d S TU P . .
S007 S 0.49348(10) 0.43274(10) 0.76134(2) 0.0380(3) Uani 1 1 d . U . . .
S008 S 0.39412(10) 0.16689(11) 0.75500(3) 0.0422(4) Uani 1 1 d . U . . .
S009 S 0.62446(14) 0.66072(12) 0.79425(3) 0.0520(4) Uani 1 1 d D U . . .
S00A S 0.52929(15) 0.34141(15) 0.70975(3) 0.0608(5) Uani 1 1 d . U . . .
N00B N 0.4133(3) 0.3170(3) 0.80582(8) 0.0392(11) Uani 1 1 d . U . . .
S00C S 0.666667 0.333333 0.66221(7) 0.163(3) Uani 1 3 d S TU P . .
C00D C 0.4097(4) 0.3965(4) 0.81674(10) 0.0401(13) Uani 1 1 d . U . . .
C00E C 0.3216(4) 0.2243(4) 0.80749(11) 0.0429(14) Uani 1 1 d . U . . .
C00F C 0.3286(4) 0.4080(4) 0.80785(10) 0.0400(13) Uani 1 1 d . U . . .
C00G C 0.2404(4) 0.2345(5) 0.79798(10) 0.0433(14) Uani 1 1 d . U . . .
N00H N 0.4281(5) 0.0665(5) 0.71477(11) 0.0741(19) Uani 1 1 d . U . . .
C00I C 0.2346(4) 0.3140(5) 0.80973(10) 0.0423(14) Uani 1 1 d . U . . .
C00J C 0.3253(5) 0.4891(5) 0.81986(13) 0.0578(18) Uani 1 1 d . U . . .
C00K C 0.1473(5) 0.1390(5) 0.79965(14) 0.0609(19) Uani 1 1 d . U . . .
C00L C 0.3915(9) -0.0398(8) 0.71803(17) 0.100(3) Uani 1 1 d . U . . .
C00N C 0.3763(11) 0.0830(9) 0.6973(2) 0.128(5) Uani 1 1 d . U . . .
C00O C 0.4068(10) -0.0797(9) 0.6986(2) 0.115(4) Uani 1 1 d . U . . .
C00P C 0.2617(10) -0.1034(10) 0.7718(2) 0.082(3) Uani 0.626(15) 1 d D U . A 1
C00Q C 0.3589(14) -0.0647(12) 0.6805(2) 0.159(7) Uani 1 1 d . U . . .
C00R C 0.4031(18) 0.0454(14) 0.6771(2) 0.188(9) Uani 1 1 d . U . . .
C00S C 0.1270(12) -0.2203(11) 0.7431(3) 0.095(3) Uani 0.626(15) 1 d D U . A 1
C00T C 0.1890(11) -0.2442(12) 0.7531(2) 0.091(3) Uani 0.626(15) 1 d D U . A 1
C3 C 0.2045(9) -0.0723(11) 0.7617(2) 0.086(3) Uani 0.626(15) 1 d D U . A 1
C4 C 0.3643(15) -0.1904(10) 0.7019(3) 0.175(8) Uani 1 1 d . U . . .
C5 C 0.1378(11) -0.1301(10) 0.7466(2) 0.091(3) Uani 0.626(15) 1 d D U . A 1
C6 C 0.0446(15) -0.2795(14) 0.7275(3) 0.105(4) Uani 0.626(15) 1 d . U . A 1
C7 C 0.2608(11) -0.1867(10) 0.7675(2) 0.086(3) Uani 0.626(15) 1 d D U . A 1
C14 C 0.355(3) 0.068(2) 0.6589(4) 0.33(2) Uani 1 1 d . U . . .
C7A C 0.2928(14) -0.2203(11) 0.7660(3) 0.122(7) Uani 0.374(15) 1 d . U . A 2
C0AA C 0.3023(10) -0.1354(10) 0.7735(2) 0.043(4) Uani 0.374(15) 1 d DG U . A 2
C3A C 0.2431(14) -0.1031(11) 0.7659(3) 0.106(7) Uani 0.374(15) 1 d G U . A 2
C6A C 0.1745(14) -0.1555(15) 0.7509(3) 0.125(7) Uani 0.374(15) 1 d DG U . A 2
C1AA C 0.1650(12) -0.2404(13) 0.7434(2) 0.119(7) Uani 0.374(15) 1 d DG U . A 2
C00U C 0.2241(16) -0.2728(11) 0.7510(3) 0.114(7) Uani 0.374(15) 1 d DG U . A 2
C5A C 0.0903(19) -0.2977(19) 0.7265(4) 0.118(8) Uani 0.374(15) 1 d D U . 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
Sn01 S05 2.3614(13) . ?
Sn01 S007 2.3671(15) . ?
Sn01 S008 2.3700(16) 3_665 ?
Sn01 S009 2.4565(16) . ?
Sn02 S00A 2.372(2) . ?
Sn02 S00A 2.372(2) 2_655 ?
Sn02 S00A 2.372(2) 3_665 ?
Sn02 S00C 2.427(5) . ?
Zn03 S05 2.3415(13) 2_655 ?
Zn03 S05 2.3414(12) . ?
Zn03 S05 2.3415(12) 3_665 ?
Zn03 S06 2.380(2) . ?
Zn04 S06 2.3638(10) . ?
Zn04 S007 2.3459(16) . ?
Zn04 S008 2.3562(17) . ?
Zn04 S00A 2.3479(18) . ?
S009 C00P 1.855(13) 3_665 ?
S009 C0AA 1.93(9) 3_665 ?
N00B C00D 1.492(8) . ?
N00B C00E 1.499(8) . ?
C00D C00F 1.526(8) . ?
C00E C00G 1.532(8) . ?
C00F C00I 1.530(9) . ?
C00F C00J 1.544(9) . ?
C00G C00I 1.532(8) . ?
C00G C00K 1.533(9) . ?
N00H C00L 1.530(13) . ?
N00H C00N 1.496(13) . ?
C00L C00O 1.470(16) . ?
C00N C00R 1.57(2) . ?
C00O C00Q 1.478(19) . ?
C00O C4 1.583(19) . ?
C00P C3 1.412(11) . ?
C00P C7 1.371(11) . ?
C00Q C00R 1.57(2) . ?
C00R C14 1.54(2) . ?
C00S C00T 1.399(11) . ?
C00S C5 1.401(11) . ?
C00S C6 1.55(3) . ?
C00T C7 1.408(11) . ?
C3 C5 1.400(11) . ?
C7A C0AA 1.3900 . ?
C7A C00U 1.3900 . ?
C0AA C3A 1.3900 . ?
C3A C6A 1.3900 . ?
C6A C1AA 1.3900 . ?
C1AA C00U 1.3900 . ?
C1AA C5A 1.539(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
S05 Sn01 S007 114.57(5) . . ?
S05 Sn01 S008 115.92(5) . 3_665 ?
S05 Sn01 S009 97.83(5) . . ?
S007 Sn01 S008 114.31(6) . 3_665 ?
S007 Sn01 S009 105.32(6) . . ?
S008 Sn01 S009 106.45(6) 3_665 . ?
S00A Sn02 S00A 113.90(4) 2_655 3_665 ?
S00A Sn02 S00A 113.90(4) 2_655 . ?
S00A Sn02 S00A 113.90(3) 3_665 . ?
S00A Sn02 S00C 104.56(4) 3_665 . ?
S00A Sn02 S00C 104.56(4) . . ?
S00A Sn02 S00C 104.56(4) 2_655 . ?
S05 Zn03 S05 108.61(4) 3_665 2_655 ?
S05 Zn03 S05 108.61(4) 3_665 . ?
S05 Zn03 S05 108.61(4) 2_655 . ?
S05 Zn03 S06 110.32(4) 2_655 . ?
S05 Zn03 S06 110.32(4) . . ?
S05 Zn03 S06 110.32(4) 3_665 . ?
S007 Zn04 S06 110.81(5) . . ?
S007 Zn04 S008 107.60(6) . . ?
S007 Zn04 S00A 106.60(7) . . ?
S008 Zn04 S06 110.05(5) . . ?
S00A Zn04 S06 111.40(7) . . ?
S00A Zn04 S008 110.27(7) . . ?
Zn03 S05 Sn01 101.51(5) . . ?
Zn04 S06 Zn03 110.30(5) 2_655 . ?
Zn04 S06 Zn03 110.30(5) . . ?
Zn04 S06 Zn03 110.30(5) 3_665 . ?
Zn04 S06 Zn04 108.63(5) 2_655 3_665 ?
Zn04 S06 Zn04 108.63(5) 3_665 . ?
Zn04 S06 Zn04 108.63(5) 2_655 . ?
Zn04 S007 Sn01 100.80(5) . . ?
Zn04 S008 Sn01 101.40(5) . 2_655 ?
C00P S009 Sn01 104.1(5) 3_665 . ?
C00P S009 C0AA 31(4) 3_665 3_665 ?
C0AA S009 Sn01 106(4) 3_665 . ?
Zn04 S00A Sn02 101.91(7) . . ?
C00D N00B C00E 112.7(4) . . ?
N00B C00D C00F 110.0(5) . . ?
N00B C00E C00G 109.8(5) . . ?
C00D C00F C00I 109.8(5) . . ?
C00D C00F C00J 108.6(5) . . ?
C00I C00F C00J 111.7(5) . . ?
C00E C00G C00I 108.4(5) . . ?
C00E C00G C00K 109.2(6) . . ?
C00I C00G C00K 111.8(5) . . ?
C00N N00H C00L 111.5(8) . . ?
C00F C00I C00G 110.5(5) . . ?
C00O C00L N00H 109.1(10) . . ?
N00H C00N C00R 104.3(11) . . ?
C00L C00O C00Q 111.4(12) . . ?
C00L C00O C4 108.4(13) . . ?
C00Q C00O C4 108.9(12) . . ?
C3 C00P S009 120.9(10) . 2_655 ?
C7 C00P S009 113.6(9) . 2_655 ?
C7 C00P C3 125.3(13) . . ?
C00O C00Q C00R 108.3(12) . . ?
C00Q C00R C00N 105.8(15) . . ?
C14 C00R C00N 105(2) . . ?
C14 C00R C00Q 112.0(18) . . ?
C00T C00S C5 119.1(15) . . ?
C00T C00S C6 129.4(14) . . ?
C5 C00S C6 111.6(13) . . ?
C00S C00T C7 125.7(15) . . ?
C5 C3 C00P 119.8(14) . . ?
C3 C5 C00S 117.4(15) . . ?
C00P C7 C00T 112.3(13) . . ?
C0AA C7A C00U 120.0 . . ?
C7A C0AA S009 153.3(8) . 2_655 ?
C3A C0AA S009 84.7(8) . 2_655 ?
C3A C0AA C7A 120.0 . . ?
C0AA C3A S009 57.7(6) . 2_655 ?
C0AA C3A C6A 120.0 . . ?
C6A C3A S009 170.6(8) . 2_655 ?
C1AA C6A C3A 120.0 . . ?
C6A C1AA C5A 120.1(8) . . ?
C00U C1AA C6A 120.0 . . ?
C00U C1AA C5A 119.9(8) . . ?
C1AA C00U C7A 120.0 . . ?

_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_isc-25-4-oh_sq
_database_code_depnum_ccdc_archive 'CCDC 2254145'
loop_
_audit_author_name
_audit_author_address
'Jin Wu'
;Soochow University
China
;
_audit_update_record             
;
2023-04-05 deposited with the CCDC.	2023-10-16 downloaded from the CCDC.
;
_audit_creation_date             2023-04-05
_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         '1(C18 H15 O3 S17 Sn4.01 Zn4), 6(C7 H16 N)'
_chemical_formula_sum            'C60 H111 N6 O3 S16.88 Sn4.01 Zn4'
_chemical_formula_weight         2243.61
_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'
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'

_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           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'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'
'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'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-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'
'-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'

_cell_length_a                   16.2345(4)
_cell_length_b                   16.2345(4)
_cell_length_c                   62.9138(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     14360.0(8)
_cell_formula_units_Z            5.99994
_cell_measurement_reflns_used    9988
_cell_measurement_temperature    120.01
_cell_measurement_theta_max      25.34
_cell_measurement_theta_min      2.17
_shelx_estimated_absorpt_T_max   0.812
_shelx_estimated_absorpt_T_min   0.698
_exptl_absorpt_coefficient_mu    2.420
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5109
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1313 before and 0.0807 after correction.
The Ratio of minimum to maximum transmission is 0.6856.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light colourless'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             6767
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       73
_diffrn_reflns_limit_l_min       -73
_diffrn_reflns_number            35647
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.706
_diffrn_reflns_theta_max         24.706
_diffrn_reflns_theta_min         2.691
_diffrn_ambient_temperature      120.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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                4629
_reflns_number_total             5441
_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       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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         1.250
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         5441
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0426
_refine_ls_restrained_S_all      1.061
_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)+(0.0459P)²+178.4514P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1058
_refine_ls_wR_factor_ref         0.1165
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O00T) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Sn1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: S00C(0.18333) S00U(0.15)
4.a Ternary CH refined with riding coordinates:
 C00F(H00F), C00I(H00J), C00W(H00), C3(H3)
4.b Secondary CH2 refined with riding coordinates:
 N00B(H00A,H00B), C00D(H00C,H00D), N00E(H00V,H00W), C00G(H00E,H00G), C00H(H00H,
 H00I), C00M(H00X,H00Y), C00P(H00Z,H), C00Z(H1AA,HC)
4.c Aromatic/amide H refined with riding coordinates:
 C00N(H00N), C00O(H00O), C00Q(H00Q), C00S(H00S)
4.d Idealised Me refined as rotating group:
 C00J(H00K,H00L,H00M), C00K(H00P,H00R,H00U), C00X(H0AA,HA,HB), C13(H13A,H13B,
 H13C)
4.e Idealised tetrahedral OH refined as rotating group:
 O00T(H00T)
;
_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
Sn01 Sn 0.69261(2) 0.13428(2) 0.38948(2) 0.03317(13) Uani 1 1 d . . . . .
Zn03 Zn 0.666667 0.333333 0.37094(2) 0.0266(2) Uani 1 3 d S T P . .
Zn04 Zn 0.65034(4) 0.46074(4) 0.42184(2) 0.03981(18) Uani 1 1 d . . . . .
S05 S 0.666667 0.333333 0.40884(3) 0.0317(5) Uani 1 3 d S T P . .
S06 S 0.66799(8) 0.19898(8) 0.35807(2) 0.0290(3) Uani 1 1 d . . . . .
S007 S 0.76545(10) 0.60519(9) 0.40670(2) 0.0410(3) Uani 1 1 d . . . . .
S008 S 0.56171(10) 0.06080(10) 0.41322(2) 0.0430(3) Uani 1 1 d . . . . .
S009 S 0.70954(11) 0.00829(10) 0.37248(2) 0.0460(4) Uani 1 1 d . . . . .
S00A S 0.67480(14) 0.47803(14) 0.45881(3) 0.0645(5) Uani 1 1 d . . . . .
N00B N 0.6491(3) 0.5697(3) 0.36132(8) 0.0397(10) Uani 1 1 d . . . . .
H00A H 0.664673 0.570725 0.375249 0.048 Uiso 1 1 calc R . . . .
H00B H 0.641227 0.514878 0.355530 0.048 Uiso 1 1 calc R . . . .
S00C S 0.666667 0.333333 0.50669(12) 0.107(3) Uani 0.55 3 d S T P A 1
C00D C 0.7284(4) 0.6513(4) 0.35036(9) 0.0386(12) Uani 1 1 d . . . . .
H00C H 0.715403 0.646516 0.334898 0.046 Uiso 1 1 calc R . . . .
H00D H 0.787831 0.649565 0.352596 0.046 Uiso 1 1 calc R . . . .
N00E N 0.6955(5) 0.0941(5) 0.45423(11) 0.0762(19) Uani 1 1 d . . . . .
H00V H 0.733386 0.157630 0.456497 0.091 Uiso 1 1 calc R . . . .
H00W H 0.659683 0.086136 0.442466 0.091 Uiso 1 1 calc R . . . .
C00F C 0.7413(4) 0.7451(4) 0.35862(9) 0.0395(12) Uani 1 1 d . . . . .
H00F H 0.760220 0.751811 0.373925 0.047 Uiso 1 1 calc R . . . .
C00G C 0.5581(4) 0.5697(4) 0.35995(10) 0.0438(13) Uani 1 1 d . . . . .
H00E H 0.508387 0.514891 0.367982 0.053 Uiso 1 1 calc R . . . .
H00G H 0.537617 0.562944 0.344915 0.053 Uiso 1 1 calc R . . . .
C00H C 0.6479(4) 0.7450(4) 0.35697(9) 0.0413(12) Uani 1 1 d . . . . .
H00H H 0.629851 0.741407 0.341833 0.050 Uiso 1 1 calc R . . . .
H00I H 0.656066 0.805127 0.362894 0.050 Uiso 1 1 calc R . . . .
C00I C 0.5692(4) 0.6613(4) 0.36896(10) 0.0437(13) Uani 1 1 d . . . . .
H00J H 0.588012 0.666199 0.384244 0.052 Uiso 1 1 calc R . . . .
C00J C 0.4739(4) 0.6595(5) 0.36762(13) 0.0618(18) Uani 1 1 d . . . . .
H00K H 0.454774 0.655032 0.352696 0.093 Uiso 1 1 calc GR . . . .
H00L H 0.480783 0.717927 0.373850 0.093 Uiso 1 1 calc GR . . . .
H00M H 0.425307 0.604335 0.375445 0.093 Uiso 1 1 calc GR . . . .
C00K C 0.8206(4) 0.8269(4) 0.34621(11) 0.0523(15) Uani 1 1 d . . . . .
H00P H 0.880006 0.825934 0.348121 0.078 Uiso 1 1 calc GR . . . .
H00R H 0.828778 0.887399 0.351446 0.078 Uiso 1 1 calc GR . . . .
H00U H 0.803979 0.819938 0.331088 0.078 Uiso 1 1 calc GR . . . .
C00L C 0.7179(7) -0.0596(6) 0.39386(12) 0.071(2) Uani 1 1 d . . . . .
C00M C 0.6336(7) 0.0512(7) 0.47243(16) 0.100(3) Uani 1 1 d . . . . .
H00X H 0.594379 -0.018483 0.470532 0.120 Uiso 1 1 calc R . . . .
H00Y H 0.590692 0.077656 0.474168 0.120 Uiso 1 1 calc R . . . .
C00N C 0.6329(9) -0.1237(6) 0.40530(15) 0.095(3) Uani 1 1 d . . . . .
H00N H 0.575793 -0.122668 0.402625 0.114 Uiso 1 1 calc R . . . .
C00O C 0.7968(9) -0.0620(9) 0.39826(13) 0.104(4) Uani 1 1 d . . . . .
H00O H 0.854431 -0.017657 0.391477 0.125 Uiso 1 1 calc R . . . .
C00P C 0.7571(8) 0.0494(7) 0.45048(16) 0.100(3) Uani 1 1 d . . . . .
H00Z H 0.715773 -0.019315 0.447597 0.120 Uiso 1 1 calc R . . . .
H H 0.797491 0.078854 0.437817 0.120 Uiso 1 1 calc R . . . .
C00Q C 0.7980(11) -0.1302(9) 0.41307(14) 0.111(4) Uani 1 1 d . . . . .
H00Q H 0.854280 -0.132665 0.415780 0.133 Uiso 1 1 calc R . . . .
C00R C 0.7170(12) -0.1883(10) 0.42251(18) 0.125(5) Uani 1 1 d . . . . .
C00S C 0.6327(11) -0.1875(7) 0.42030(17) 0.121(4) Uani 1 1 d . . . . .
H00S H 0.577848 -0.227930 0.428469 0.145 Uiso 1 1 calc R . . . .
O00T O 0.7072(13) -0.2620(10) 0.43801(17) 0.204(5) Uani 1 1 d . U . . .
H00T H 0.729916 -0.293928 0.432722 0.306 Uiso 1 1 calc GR . . . .
S00U S 0.7346(10) 0.3270(10) 0.50594(17) 0.068(3) Uani 0.15 1 d . . . A 2
C00W C 0.8170(8) 0.0618(8) 0.46862(17) 0.102(3) Uani 1 1 d . . . . .
H00 H 0.861378 0.131575 0.470450 0.122 Uiso 1 1 calc R . . . .
C00X C 0.8771(8) 0.0154(9) 0.4656(2) 0.122(4) Uani 1 1 d . . . . .
H0AA H 0.835539 -0.053290 0.463725 0.183 Uiso 1 1 calc GR . . . .
HA H 0.917153 0.027150 0.478210 0.183 Uiso 1 1 calc GR . . . .
HB H 0.917491 0.042217 0.453065 0.183 Uiso 1 1 calc GR . . . .
C00Z C 0.7607(10) 0.0258(10) 0.4885(2) 0.134(5) Uani 1 1 d . . . . .
H1AA H 0.804158 0.039014 0.500672 0.160 Uiso 1 1 calc R . . . .
HC H 0.718249 -0.043874 0.487470 0.160 Uiso 1 1 calc R . . . .
C3 C 0.6995(11) 0.0750(11) 0.49231(18) 0.133(4) Uani 1 1 d . . . . .
H3 H 0.742717 0.145396 0.493200 0.160 Uiso 1 1 calc R . . . .
C13 C 0.6419(14) 0.0406(17) 0.5123(3) 0.251(12) Uani 1 1 d . . . . .
H13A H 0.684598 0.056222 0.524556 0.377 Uiso 1 1 calc GR . . . .
H13B H 0.599771 -0.028498 0.511575 0.377 Uiso 1 1 calc GR . . . .
H13C H 0.603630 0.071519 0.513952 0.377 Uiso 1 1 calc GR . . . .
Sn1 Sn 0.6834(3) 0.3349(16) 0.46838(2) 0.050(2) Uani 0.3379(15) 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn01 S06 2.3642(13) . ?
Sn01 S007 2.3748(14) 3_665 ?
Sn01 S008 2.3737(14) . ?
Sn01 S009 2.4426(14) . ?
Zn03 S05 2.385(2) . ?
Zn03 S06 2.3369(12) 3_665 ?
Zn03 S06 2.3369(12) . ?
Zn03 S06 2.3369(12) 2_655 ?
Zn04 S05 2.3590(10) . ?
Zn04 S007 2.3489(16) . ?
Zn04 S008 2.3582(15) 3_665 ?
Zn04 S00A 2.3528(19) . ?
S009 C00L 1.786(8) . ?
S00A Sn1 2.47(2) . ?
S00A Sn1 2.526(12) 3_665 ?
S00A Sn1 2.116(12) 2_655 ?
N00B C00D 1.477(7) . ?
N00B C00G 1.481(7) . ?
S00C Sn1 2.424(8) 2_655 ?
S00C Sn1 2.424(8) 3_665 ?
S00C Sn1 2.424(8) . ?
C00D C00F 1.521(7) . ?
N00E C00M 1.451(11) . ?
N00E C00P 1.518(12) . ?
C00F C00H 1.518(8) . ?
C00F C00K 1.523(8) . ?
C00G C00I 1.516(8) . ?
C00H C00I 1.520(8) . ?
C00I C00J 1.535(8) . ?
C00L C00N 1.439(13) . ?
C00L C00O 1.330(12) . ?
C00M C3 1.564(15) . ?
C00N C00S 1.401(13) . ?
C00O C00Q 1.454(13) . ?
C00P C00W 1.447(13) . ?
C00Q C00R 1.316(18) . ?
C00R C00S 1.382(18) . ?
C00R O00T 1.489(14) . ?
S00U S00U 2.01(2) 2_655 ?
S00U S00U 2.01(2) 3_665 ?
S00U Sn1 2.530(12) . ?
S00U Sn1 2.684(17) 3_665 ?
S00U Sn1 2.715(13) 2_655 ?
C00W C00X 1.512(14) . ?
C00W C00Z 1.485(15) . ?
C00Z C3 1.573(17) . ?
C3 C13 1.501(17) . ?
Sn1 Sn1 0.450(17) 3_665 ?
Sn1 Sn1 0.450(16) 2_655 ?

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
S06 Sn01 S007 114.34(5) . 3_665 ?
S06 Sn01 S008 116.20(5) . . ?
S06 Sn01 S009 96.93(5) . . ?
S007 Sn01 S009 106.14(5) 3_665 . ?
S008 Sn01 S007 113.48(6) . 3_665 ?
S008 Sn01 S009 107.58(5) . . ?
S06 Zn03 S05 110.28(4) . . ?
S06 Zn03 S05 110.28(4) 3_665 . ?
S06 Zn03 S05 110.28(4) 2_655 . ?
S06 Zn03 S06 108.65(4) . 3_665 ?
S06 Zn03 S06 108.65(4) 2_655 3_665 ?
S06 Zn03 S06 108.65(4) . 2_655 ?
S007 Zn04 S05 110.66(5) . . ?
S007 Zn04 S008 107.95(6) . 3_665 ?
S007 Zn04 S00A 106.22(7) . . ?
S008 Zn04 S05 110.47(5) 3_665 . ?
S00A Zn04 S05 111.16(7) . . ?
S00A Zn04 S008 110.25(6) . 3_665 ?
Zn04 S05 Zn03 110.27(5) 3_665 . ?
Zn04 S05 Zn03 110.27(5) 2_655 . ?
Zn04 S05 Zn03 110.28(5) . . ?
Zn04 S05 Zn04 108.66(5) 3_665 2_655 ?
Zn04 S05 Zn04 108.66(5) 3_665 . ?
Zn04 S05 Zn04 108.66(5) 2_655 . ?
Zn03 S06 Sn01 101.97(5) . . ?
Zn04 S007 Sn01 101.28(5) . 2_655 ?
Zn04 S008 Sn01 101.27(5) 2_655 . ?
C00L S009 Sn01 105.2(2) . . ?
Zn04 S00A Sn1 102.36(17) . . ?
Zn04 S00A Sn1 100.55(8) . 3_665 ?
Sn1 S00A Zn04 103.8(2) 2_655 . ?
Sn1 S00A Sn1 4.6(9) 2_655 3_665 ?
Sn1 S00A Sn1 6.9(6) 2_655 . ?
Sn1 S00A Sn1 10.2(4) . 3_665 ?
C00D N00B C00G 113.3(4) . . ?
Sn1 S00C Sn1 10.6(4) 3_665 . ?
Sn1 S00C Sn1 10.6(4) 3_665 2_655 ?
Sn1 S00C Sn1 10.6(4) 2_655 . ?
N00B C00D C00F 111.1(4) . . ?
C00M N00E C00P 110.9(6) . . ?
C00D C00F C00K 109.3(5) . . ?
C00H C00F C00D 109.7(4) . . ?
C00H C00F C00K 112.0(5) . . ?
N00B C00G C00I 110.4(4) . . ?
C00F C00H C00I 111.1(4) . . ?
C00G C00I C00H 109.0(5) . . ?
C00G C00I C00J 109.6(5) . . ?
C00H C00I C00J 112.3(5) . . ?
C00N C00L S009 118.8(6) . . ?
C00O C00L S009 123.1(8) . . ?
C00O C00L C00N 117.7(9) . . ?
N00E C00M C3 106.7(9) . . ?
C00S C00N C00L 121.2(11) . . ?
C00L C00O C00Q 122.4(12) . . ?
C00W C00P N00E 111.7(9) . . ?
C00R C00Q C00O 116.5(12) . . ?
C00Q C00R C00S 126.0(11) . . ?
C00Q C00R O00T 122.6(12) . . ?
C00S C00R O00T 111.4(14) . . ?
C00R C00S C00N 116.0(12) . . ?
S00U S00U Sn1 71.5(5) 2_655 . ?
S00U S00U Sn1 62.7(2) 2_655 2_655 ?
S00U S00U Sn1 63.4(5) 3_665 3_665 ?
S00U S00U Sn1 72.5(3) 3_665 . ?
S00U S00U Sn1 69.0(5) 2_655 3_665 ?
S00U S00U Sn1 67.4(5) 3_665 2_655 ?
Sn1 S00U Sn1 9.0(4) . 2_655 ?
Sn1 S00U Sn1 9.3(3) . 3_665 ?
Sn1 S00U Sn1 9.5(4) 3_665 2_655 ?
C00P C00W C00X 113.0(10) . . ?
C00P C00W C00Z 111.7(10) . . ?
C00Z C00W C00X 109.4(9) . . ?
C00W C00Z C3 110.5(9) . . ?
C00M C3 C00Z 106.3(10) . . ?
C13 C3 C00M 110.9(13) . . ?
C13 C3 C00Z 112.0(12) . . ?
S00A Sn1 S00A 116.8(9) 3_665 2_655 ?
S00A Sn1 S00A 104.8(4) . 2_655 ?
S00A Sn1 S00A 119.1(6) 3_665 . ?
S00A Sn1 S00C 112.6(4) 3_665 . ?
S00A Sn1 S00U 74.4(4) 2_655 3_665 ?
S00A Sn1 S00U 75.8(7) . 2_655 ?
S00A Sn1 S00U 123.1(8) 3_665 3_665 ?
S00A Sn1 S00U 85.6(5) 3_665 . ?
S00A Sn1 S00U 109.6(3) 2_655 2_655 ?
S00A Sn1 S00U 113.5(6) 2_655 . ?
S00A Sn1 S00U 109.1(7) . 3_665 ?
S00A Sn1 S00U 123.0(4) 3_665 2_655 ?
S00A Sn1 S00U 116.7(8) . . ?
S00C Sn1 S00A 99.6(3) . 2_655 ?
S00C Sn1 S00A 101.1(7) . . ?
S00C Sn1 S00U 25.3(3) . 3_665 ?
S00C Sn1 S00U 25.6(3) . 2_655 ?
S00U Sn1 S00U 45.1(5) . 2_655 ?
Sn1 Sn1 S00A 139(5) 3_665 3_665 ?
Sn1 Sn1 S00A 22(4) 3_665 2_655 ?
Sn1 Sn1 S00A 35(5) 2_655 . ?
Sn1 Sn1 S00A 153(5) 2_655 3_665 ?
Sn1 Sn1 S00A 78(5) 2_655 2_655 ?
Sn1 Sn1 S00A 92(5) 3_665 . ?
Sn1 Sn1 S00C 84.65(19) 2_655 . ?
Sn1 Sn1 S00C 84.6(2) 3_665 . ?
Sn1 Sn1 S00U 81(2) 2_655 3_665 ?
Sn1 Sn1 S00U 109.8(11) 2_655 . ?
Sn1 Sn1 S00U 89(2) 3_665 2_655 ?
Sn1 Sn1 S00U 105.4(15) 3_665 . ?
Sn1 Sn1 S00U 65.3(16) 2_655 2_655 ?
Sn1 Sn1 S00U 61.2(7) 3_665 3_665 ?
Sn1 Sn1 Sn1 60.01(3) 2_655 3_665 ?

_platon_squeeze_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 0.000 1.000 0.232 187 14 ' '
2 0.000 0.000 0.335 8 0 ' '
3 0.000 0.000 0.370 13 -1 ' '
4 0.000 0.000 0.634 15 -1 ' '
5 0.000 0.000 0.669 6 0 ' '
6 0.000 0.000 0.768 187 14 ' '
7 0.333 0.667 0.434 189 14 ' '
8 0.076 0.514 0.867 10 0 ' '
9 0.111 0.263 0.199 9 0 ' '
10 0.152 0.889 0.199 9 0 ' '
11 0.334 0.668 0.899 185 14 ' '
12 0.181 0.778 0.467 9 0 ' '
13 0.222 0.403 0.467 9 0 ' '
14 0.263 0.152 0.801 9 0 ' '
15 0.333 0.667 0.301 16 -1 ' '
16 0.333 0.667 0.033 16 -1 ' '
17 0.333 0.667 -0.003 6 0 ' '
18 0.333 0.667 0.336 6 0 ' '
19 0.667 0.333 0.101 188 14 ' '
20 0.409 0.180 0.534 10 0 ' '
21 0.444 0.930 0.866 9 0 ' '
22 0.485 0.556 0.866 9 0 ' '
23 0.668 0.334 0.566 188 14 ' '
24 0.514 0.444 0.134 9 0 ' '
25 0.556 0.070 0.134 9 0 ' '
26 0.596 0.819 0.467 9 0 ' '
27 0.666 0.333 0.967 16 -1 ' '
28 0.667 0.333 0.699 16 -1 ' '
29 0.667 0.333 0.003 6 0 ' '
30 0.666 0.333 0.664 6 0 ' '
31 0.737 0.848 0.199 9 0 ' '
32 0.778 0.596 0.533 9 0 ' '
33 0.819 0.222 0.533 9 0 ' '
34 0.848 0.111 0.801 9 0 ' '
35 0.889 0.737 0.801 9 0 ' '
36 0.930 0.485 0.134 9 0 ' '

_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_isc-26-4-f_sq
_database_code_depnum_ccdc_archive 'CCDC 2254144'
loop_
_audit_author_name
_audit_author_address
'Jin Wu'
;Soochow University
China
;
_audit_update_record             
;
2023-04-05 deposited with the CCDC.	2023-10-16 downloaded from the CCDC.
;
_audit_creation_date             2023-04-05
_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         '1(C18 H12 F3 S17 Sn4.01 Zn4), 6(C7 H16 N)'
_chemical_formula_sum            'C60 H108 F3 N6 S17 Sn4.01 Zn4'
_chemical_formula_weight         2252.99
_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'
F F 0.0171 0.0103 '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'
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'

_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           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'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'
'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'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-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'
'-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'

_cell_length_a                   16.2345(3)
_cell_length_b                   16.2345(3)
_cell_length_c                   62.9138(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     14360.0(7)
_cell_formula_units_Z            5.99994
_cell_measurement_reflns_used    9988
_cell_measurement_temperature    120.01
_cell_measurement_theta_max      25.343
_cell_measurement_theta_min      2.172
_shelx_estimated_absorpt_T_max   0.953
_shelx_estimated_absorpt_T_min   0.888
_exptl_absorpt_coefficient_mu    2.424
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5109
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1313 before and 0.0807 after correction. The Ratio of minimum to maximum transmission is 0.6856. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light colourless'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             6777
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0640
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       75
_diffrn_reflns_limit_l_min       -74
_diffrn_reflns_number            37284
_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         25.390
_diffrn_reflns_theta_min         2.690
_diffrn_ambient_temperature      120.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '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                4894
_reflns_number_total             5848
_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       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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         1.367
_refine_diff_density_min         -0.830
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         5848
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0450
_refine_ls_restrained_S_all      1.076
_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)+(0.0569P)²+172.5005P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1168
_refine_ls_wR_factor_ref         0.1300
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(F00T) \\sim Ueq, Uanis(C00S) \\sim Ueq, Uanis(C00N) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C13) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C00Z) \\sim Ueq, Uanis(C00X)
\\sim Ueq, Uanis(C00W) \\sim Ueq, Uanis(C00M) \\sim Ueq, Uanis(N00E) \\sim Ueq,
Uanis(C00P) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: S00C(0.18333) S00U(0.15)
4.a Ternary CH refined with riding coordinates:
 C00F(H00F), C00I(H00J), C00W(H00W), C4(H4)
4.b Secondary CH2 refined with riding coordinates:
 N00B(H00A,H00B), C00D(H00C,H00D), N00E(H00Q,H00R), C00G(H00E,H00G), C00H(H00H,
 H00I), C00M(H00S,H00T), C00P(H00U,H00V), C00Z(H00Z,HA)
4.c Aromatic/amide H refined with riding coordinates:
 C00N(H00), C00O(H0AA), C00Q(H1AA), C00S(H2AA)
4.d Idealised Me refined as rotating group:
 C00J(H00K,H00L,H00M), C00K(H00N,H00O,H00P), C00X(H00X,H00Y,H), C13(H13A,H13B,
 H13C)
;
_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
Sn01 Sn 0.35927(2) 0.46762(2) 0.22282(2) 0.03333(13) Uani 1 1 d . . . . .
Zn03 Zn 0.333333 0.666667 0.20428(2) 0.0267(2) Uani 1 3 d S T P . .
Zn04 Zn 0.47707(5) 0.68299(4) 0.25517(2) 0.03988(18) Uani 1 1 d . . . . .
S05 S 0.333333 0.666667 0.24214(3) 0.0318(4) Uani 1 3 d S T P . .
S06 S 0.33468(8) 0.53232(8) 0.19140(2) 0.0292(3) Uani 1 1 d . . . . .
S007 S 0.50644(10) 0.56795(10) 0.24002(2) 0.0412(3) Uani 1 1 d . . . . .
S008 S 0.22839(10) 0.39412(10) 0.24654(3) 0.0433(3) Uani 1 1 d . . . . .
S009 S 0.37617(11) 0.34165(10) 0.20580(3) 0.0461(4) Uani 1 1 d . . . . .
S00A S 0.46992(14) 0.65853(14) 0.29215(3) 0.0645(5) Uani 1 1 d . . . . .
N00B N 0.5874(3) 0.6843(3) 0.19467(8) 0.0398(10) Uani 1 1 d . . . . .
H00A H 0.572850 0.668657 0.208601 0.048 Uiso 1 1 calc R . . . .
H00B H 0.540432 0.692364 0.188921 0.048 Uiso 1 1 calc R . . . .
S00C S 0.333333 0.666667 0.34001(12) 0.104(3) Uani 0.55 3 d S T P A 1
C00D C 0.5895(4) 0.6050(4) 0.18364(9) 0.0387(12) Uani 1 1 d . . . . .
H00C H 0.597746 0.618156 0.168187 0.046 Uiso 1 1 calc R . . . .
H00D H 0.528249 0.545597 0.185857 0.046 Uiso 1 1 calc R . . . .
N00E N 0.3626(5) 0.4275(5) 0.28751(11) 0.0751(19) Uani 1 1 d . U . . .
H00Q H 0.400403 0.491017 0.289779 0.090 Uiso 1 1 calc R . . . .
H00R H 0.326797 0.419493 0.275732 0.090 Uiso 1 1 calc R . . . .
C00F C 0.6707(4) 0.5920(4) 0.19195(9) 0.0396(12) Uani 1 1 d . . . . .
H00F H 0.658448 0.573210 0.207257 0.048 Uiso 1 1 calc R . . . .
C00G C 0.6783(4) 0.7753(4) 0.19333(11) 0.0440(13) Uani 1 1 d . . . . .
H00E H 0.673200 0.824881 0.201416 0.053 Uiso 1 1 calc R . . . .
H00G H 0.691935 0.795936 0.178313 0.053 Uiso 1 1 calc R . . . .
C00H C 0.7637(4) 0.6854(4) 0.19027(10) 0.0414(13) Uani 1 1 d . . . . .
H00H H 0.778060 0.703439 0.175122 0.050 Uiso 1 1 calc R . . . .
H00I H 0.815830 0.677370 0.196157 0.050 Uiso 1 1 calc R . . . .
C00I C 0.7589(4) 0.7643(4) 0.20227(10) 0.0438(13) Uani 1 1 d . . . . .
H00J H 0.745205 0.745550 0.217558 0.053 Uiso 1 1 calc R . . . .
C00J C 0.8527(5) 0.8594(5) 0.20088(13) 0.0620(18) Uani 1 1 d . . . . .
H00K H 0.867382 0.878439 0.185956 0.093 Uiso 1 1 calc GR . . . .
H00L H 0.904165 0.852275 0.207106 0.093 Uiso 1 1 calc GR . . . .
H00M H 0.846525 0.908231 0.208707 0.093 Uiso 1 1 calc GR . . . .
C00K C 0.6732(4) 0.5126(5) 0.17959(11) 0.0527(15) Uani 1 1 d . . . . .
H00N H 0.612747 0.453246 0.181478 0.079 Uiso 1 1 calc GR . . . .
H00O H 0.725395 0.504383 0.184875 0.079 Uiso 1 1 calc GR . . . .
H00P H 0.683034 0.529185 0.164463 0.079 Uiso 1 1 calc GR . . . .
C00L C 0.3844(7) 0.2736(6) 0.22718(12) 0.072(2) Uani 1 1 d . . . . .
C00M C 0.3006(8) 0.3845(8) 0.30571(17) 0.097(3) Uani 1 1 d . U . . .
H00S H 0.261505 0.314745 0.303837 0.117 Uiso 1 1 calc R . . . .
H00T H 0.257571 0.410796 0.307462 0.117 Uiso 1 1 calc R . . . .
C00N C 0.2993(8) 0.2100(6) 0.23869(15) 0.087(3) Uani 1 1 d . U . . .
H00 H 0.242390 0.211498 0.236090 0.104 Uiso 1 1 calc R . . . .
C00O C 0.4630(9) 0.2712(9) 0.23158(14) 0.102(4) Uani 1 1 d . . . . .
H0AA H 0.520644 0.315728 0.224829 0.122 Uiso 1 1 calc R . . . .
C00P C 0.4241(8) 0.3829(8) 0.28382(17) 0.098(3) Uani 1 1 d . U . . .
H00U H 0.382777 0.314100 0.280932 0.117 Uiso 1 1 calc R . . . .
H00V H 0.464574 0.412237 0.271162 0.117 Uiso 1 1 calc R . . . .
C00Q C 0.4642(12) 0.2029(9) 0.24641(14) 0.111(4) Uani 1 1 d . . . . .
H1AA H 0.520419 0.200237 0.249076 0.133 Uiso 1 1 calc R . . . .
C00R C 0.3837(12) 0.1454(10) 0.25583(19) 0.121(5) Uani 1 1 d . . . . .
C00S C 0.2988(9) 0.1461(8) 0.25360(17) 0.106(3) Uani 1 1 d . U . . .
H2AA H 0.243917 0.105609 0.261728 0.127 Uiso 1 1 calc R . . . .
F00T F 0.3746(12) 0.0699(10) 0.27114(19) 0.244(5) Uani 1 1 d . U . . .
S00U S 0.4014(11) 0.6609(10) 0.33919(17) 0.067(3) Uani 0.15 1 d . . . A 2
C00W C 0.4839(8) 0.3951(8) 0.30196(17) 0.099(3) Uani 1 1 d . U . . .
H00W H 0.528631 0.464957 0.303655 0.118 Uiso 1 1 calc R . . . .
C00X C 0.5433(9) 0.3486(9) 0.2991(2) 0.120(4) Uani 1 1 d . U . . .
H00X H 0.501599 0.279966 0.297260 0.179 Uiso 1 1 calc GR . . . .
H00Y H 0.583190 0.360416 0.311747 0.179 Uiso 1 1 calc GR . . . .
H H 0.583929 0.375183 0.286584 0.179 Uiso 1 1 calc GR . . . .
C00Z C 0.4288(9) 0.3608(10) 0.3218(2) 0.123(4) Uani 1 1 d . U . . .
H00Z H 0.472858 0.375001 0.333953 0.148 Uiso 1 1 calc R . . . .
HA H 0.386642 0.290932 0.321082 0.148 Uiso 1 1 calc R . . . .
C4 C 0.3676(10) 0.4089(10) 0.32563(19) 0.123(4) Uani 1 1 d . U . . .
H4 H 0.410462 0.479422 0.326457 0.147 Uiso 1 1 calc R . . . .
C13 C 0.3084(14) 0.3745(15) 0.3458(3) 0.206(8) Uani 1 1 d . U . . .
H13A H 0.273196 0.408529 0.347665 0.308 Uiso 1 1 calc GR . . . .
H13B H 0.350348 0.386741 0.358016 0.308 Uiso 1 1 calc GR . . . .
H13C H 0.263437 0.306120 0.344680 0.308 Uiso 1 1 calc GR . . . .
Sn1 Sn 0.340(2) 0.6570(9) 0.30172(2) 0.054(3) Uani 0.3365(16) 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
Sn01 S06 2.3640(13) . ?
Sn01 S007 2.3753(14) . ?
Sn01 S008 2.3731(15) . ?
Sn01 S009 2.4423(14) . ?
Zn03 S05 2.382(2) . ?
Zn03 S06 2.3370(12) . ?
Zn03 S06 2.3370(12) 3_565 ?
Zn03 S06 2.3370(12) 2_665 ?
Zn04 S05 2.3597(10) . ?
Zn04 S007 2.3482(16) . ?
Zn04 S008 2.3589(16) 2_665 ?
Zn04 S00A 2.3530(19) . ?
S009 C00L 1.787(8) . ?
S00A Sn1 2.37(2) 2_665 ?
S00A Sn1 2.568(5) 3_565 ?
S00A Sn1 2.18(2) . ?
N00B C00D 1.478(7) . ?
N00B C00G 1.479(7) . ?
S00C Sn1 2.421(8) 3_565 ?
S00C Sn1 2.421(8) . ?
S00C Sn1 2.421(8) 2_665 ?
C00D C00F 1.527(7) . ?
N00E C00M 1.452(11) . ?
N00E C00P 1.516(12) . ?
C00F C00H 1.517(8) . ?
C00F C00K 1.523(8) . ?
C00G C00I 1.515(8) . ?
C00H C00I 1.522(8) . ?
C00I C00J 1.536(8) . ?
C00L C00N 1.440(13) . ?
C00L C00O 1.325(12) . ?
C00M C4 1.575(15) . ?
C00N C00S 1.395(13) . ?
C00O C00Q 1.457(13) . ?
C00P C00W 1.446(13) . ?
C00Q C00R 1.308(19) . ?
C00R C00S 1.391(17) . ?
C00R F00T 1.507(15) . ?
S00U S00U 2.00(3) 2_665 ?
S00U S00U 2.00(3) 3_565 ?
S00U Sn1 2.547(15) . ?
S00U Sn1 2.633(17) 2_665 ?
S00U Sn1 2.724(13) 3_565 ?
C00W C00X 1.503(14) . ?
C00W C00Z 1.476(16) . ?
C00Z C4 1.560(17) . ?
C4 C13 1.519(19) . ?
Sn1 Sn1 0.40(2) 3_565 ?
Sn1 Sn1 0.40(2) 2_665 ?

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
S06 Sn01 S007 114.32(5) . . ?
S06 Sn01 S008 116.21(5) . . ?
S06 Sn01 S009 96.91(5) . . ?
S007 Sn01 S009 106.16(5) . . ?
S008 Sn01 S007 113.51(6) . . ?
S008 Sn01 S009 107.57(5) . . ?
S06 Zn03 S05 110.29(4) 3_565 . ?
S06 Zn03 S05 110.29(4) . . ?
S06 Zn03 S05 110.29(4) 2_665 . ?
S06 Zn03 S06 108.64(4) 3_565 . ?
S06 Zn03 S06 108.64(4) 2_665 . ?
S06 Zn03 S06 108.64(4) 3_565 2_665 ?
S007 Zn04 S05 110.64(5) . . ?
S007 Zn04 S008 107.93(6) . 2_665 ?
S007 Zn04 S00A 106.23(7) . . ?
S008 Zn04 S05 110.43(5) 2_665 . ?
S00A Zn04 S05 111.21(7) . . ?
S00A Zn04 S008 110.27(7) . 2_665 ?
Zn04 S05 Zn03 110.32(5) 2_665 . ?
Zn04 S05 Zn03 110.32(5) 3_565 . ?
Zn04 S05 Zn03 110.32(5) . . ?
Zn04 S05 Zn04 108.60(5) 2_665 3_565 ?
Zn04 S05 Zn04 108.61(5) 2_665 . ?
Zn04 S05 Zn04 108.61(5) 3_565 . ?
Zn03 S06 Sn01 101.96(5) . . ?
Zn04 S007 Sn01 101.28(5) . . ?
Zn04 S008 Sn01 101.27(5) 3_565 . ?
C00L S009 Sn01 105.2(2) . . ?
Zn04 S00A Sn1 101.3(2) . 2_665 ?
Zn04 S00A Sn1 101.35(11) . 3_565 ?
Sn1 S00A Zn04 103.95(15) . . ?
Sn1 S00A Sn1 2.66(18) . 3_565 ?
Sn1 S00A Sn1 9.1(2) . 2_665 ?
Sn1 S00A Sn1 8.2(9) 2_665 3_565 ?
C00D N00B C00G 113.3(4) . . ?
Sn1 S00C Sn1 9.6(6) . 2_665 ?
Sn1 S00C Sn1 9.6(6) . 3_565 ?
Sn1 S00C Sn1 9.6(6) 3_565 2_665 ?
N00B C00D C00F 110.9(4) . . ?
C00M N00E C00P 110.8(7) . . ?
C00H C00F C00D 109.6(4) . . ?
C00H C00F C00K 112.1(5) . . ?
C00K C00F C00D 109.4(5) . . ?
N00B C00G C00I 110.6(5) . . ?
C00F C00H C00I 111.2(4) . . ?
C00G C00I C00H 109.0(5) . . ?
C00G C00I C00J 109.9(5) . . ?
C00H C00I C00J 112.1(5) . . ?
C00N C00L S009 118.7(7) . . ?
C00O C00L S009 123.1(9) . . ?
C00O C00L C00N 117.8(9) . . ?
N00E C00M C4 106.3(9) . . ?
C00S C00N C00L 121.2(10) . . ?
C00L C00O C00Q 122.4(12) . . ?
C00W C00P N00E 111.7(9) . . ?
C00R C00Q C00O 116.4(12) . . ?
C00Q C00R C00S 126.1(12) . . ?
C00Q C00R F00T 121.8(12) . . ?
C00S C00R F00T 112.1(14) . . ?
C00R C00S C00N 115.9(11) . . ?
S00U S00U Sn1 72.5(4) 2_665 . ?
S00U S00U Sn1 63.1(4) 3_565 3_565 ?
S00U S00U Sn1 65.7(4) 2_665 3_565 ?
S00U S00U Sn1 65.0(6) 2_665 2_665 ?
S00U S00U Sn1 70.5(4) 3_565 2_665 ?
S00U S00U Sn1 69.6(6) 3_565 . ?
Sn1 S00U Sn1 8.8(4) . 2_665 ?
Sn1 S00U Sn1 8.4(6) 2_665 3_565 ?
Sn1 S00U Sn1 7.9(5) . 3_565 ?
C00P C00W C00X 113.1(10) . . ?
C00P C00W C00Z 112.2(10) . . ?
C00Z C00W C00X 109.3(9) . . ?
C00W C00Z C4 111.0(9) . . ?
C00Z C4 C00M 106.6(11) . . ?
C13 C4 C00M 110.0(12) . . ?
C13 C4 C00Z 112.8(12) . . ?
S00A Sn1 S00A 106.7(8) 3_565 2_665 ?
S00A Sn1 S00A 112.9(8) . 2_665 ?
S00A Sn1 S00A 121.22(19) . 3_565 ?
S00A Sn1 S00C 110.5(8) . . ?
S00A Sn1 S00C 104.4(8) 3_565 . ?
S00A Sn1 S00U 113.0(9) 3_565 2_665 ?
S00A Sn1 S00U 108.7(5) 2_665 3_565 ?
S00A Sn1 S00U 118.7(7) 3_565 . ?
S00A Sn1 S00U 73.5(3) 2_665 2_665 ?
S00A Sn1 S00U 118.7(9) . 2_665 ?
S00A Sn1 S00U 123.8(6) . 3_565 ?
S00A Sn1 S00U 78.5(7) 3_565 3_565 ?
S00A Sn1 S00U 83.9(8) . . ?
S00C Sn1 S00A 98.53(17) . 2_665 ?
S00C Sn1 S00U 25.1(3) . 2_665 ?
S00C Sn1 S00U 26.0(3) . 3_565 ?
S00U Sn1 S00A 112.3(4) . 2_665 ?
S00U Sn1 S00U 43.8(5) 3_565 2_665 ?
S00U Sn1 S00U 44.4(5) . 2_665 ?
Sn1 Sn1 S00A 14.4(19) 2_665 2_665 ?
Sn1 Sn1 S00A 113(6) 2_665 . ?
Sn1 Sn1 S00A 116(6) 2_665 3_565 ?
Sn1 Sn1 S00A 163(2) 3_565 . ?
Sn1 Sn1 S00A 56(5) 3_565 2_665 ?
Sn1 Sn1 S00A 58(6) 3_565 3_565 ?
Sn1 Sn1 S00C 85.2(3) 3_565 . ?
Sn1 Sn1 S00C 85.2(3) 2_665 . ?
Sn1 Sn1 S00U 73(2) 3_565 2_665 ?
Sn1 Sn1 S00U 98(2) 2_665 . ?
Sn1 Sn1 S00U 60.1(5) 2_665 2_665 ?
Sn1 Sn1 S00U 73(3) 3_565 3_565 ?
Sn1 Sn1 S00U 99(3) 2_665 3_565 ?
Sn1 Sn1 S00U 112.0(3) 3_565 . ?
Sn1 Sn1 Sn1 60.00(3) 2_665 3_565 ?

_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_isc-26-4cl_sq
_database_code_depnum_ccdc_archive 'CCDC 2254143'
loop_
_audit_author_name
_audit_author_address
'Jin Wu'
;Soochow University
China
;
_audit_update_record             
;
2023-04-05 deposited with the CCDC.	2023-10-16 downloaded from the CCDC.
;
_audit_creation_date             2023-03-27
_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         'C24 H16 Cl4 S17 Sn4 Zn4, 6(C7 H16 N)'
_chemical_formula_sum            'C66 H112 Cl4 N6 S17 Sn4 Zn4'
_chemical_formula_weight         2412.67
_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'
Cl Cl 0.1484 0.1585 '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'
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'

_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                   27.7207(6)
_cell_length_b                   16.1476(3)
_cell_length_c                   48.2286(12)
_cell_angle_alpha                90
_cell_angle_beta                 101.9120(10)
_cell_angle_gamma                90
_cell_volume                     21123.3(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9658
_cell_measurement_temperature    120.01
_cell_measurement_theta_max      25.347
_cell_measurement_theta_min      2.478
_shelx_estimated_absorpt_T_max   0.875
_shelx_estimated_absorpt_T_min   0.820
_exptl_absorpt_coefficient_mu    2.294
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5425
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1048 before and 0.0849 after correction. The Ratio of minimum to maximum transmission is 0.7280. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light colourless'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             9680
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0733
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            203282
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.712
_diffrn_reflns_theta_max         24.712
_diffrn_reflns_theta_min         1.779
_diffrn_ambient_temperature      120.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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                15538
_reflns_number_total             17927
_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       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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         2.486
_refine_diff_density_min         -2.039
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     922
_refine_ls_number_reflns         17927
_refine_ls_number_restraints     164
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0545
_refine_ls_restrained_S_all      1.156
_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)+(0.0381P)²+478.0703P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1300
_refine_ls_wR_factor_ref         0.1384
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C1AA-C4AA
 1.52 with sigma of 0.01
 C20-C13 \\sim C20-C19 \\sim C18-C19 \\sim C17-C18 \\sim C17-C16 \\sim C16-C13
 with sigma of 0.02
3. Restrained planarity
 S0J, C13, C20, C19, C18, C17, C16, Cl1
 with sigma of 0.1
4. Rigid bond restraints
 C18, Cl1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C4AA, C1AA
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C1AA, C02L
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Cl1, C18
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C13, S0J
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C13, C20
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C13, C16
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C18, C19
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 N01Q, C02L
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C16, C17
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C19, C20
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C17, C18
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Uiso/Uaniso restraints and constraints
Uanis(C17) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C19)
\\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(Cl1) \\sim Ueq, Uanis(C2AA) \\sim Ueq,
Uanis(C12) \\sim Ueq, Uanis(C1AA) \\sim Ueq, Uanis(C4AA) \\sim Ueq, Uanis(C3AA)
\\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C02L) \\sim Ueq, Uanis(C02J) \\sim Ueq,
Uanis(N01Q) \\sim Ueq, Uanis(C0AA) \\sim Ueq, Uanis(Cl2) \\sim Ueq, Uanis(C02D)
\\sim Ueq, Uanis(C02I) \\sim Ueq, Uanis(C022) \\sim Ueq, Uanis(C02A) \\sim Ueq:
with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C13) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
6.a Ternary CH refined with riding coordinates:
 C00X(H00X), C013(H013), C019(H019), C01A(H01V), C01D(H01I), C01G(H01Y),
 C01L(H6AA), C020(H020), C022(H022), C02D(H02E), C15(H15), C1AA(H1AB)
6.b Secondary CH2 refined with riding coordinates:
 N00T(H00A,H00B), N00U(H00C,H00D), N00V(H00E,H00F), C00Y(H00G,H00H), C00Z(H00I,
 H00J), C010(H01A,H01C), C011(H01D,H01E), C012(H0AA,H), N014(H3AA,HA),
 C015(H01Q,H01S), C016(H01G,H01H), C017(H01T,H01U), N018(H5AA,HB), C01C(H01W,
 H01X), N01Q(H0BA,HI), C01S(H7AA,HJ), C01X(H8AA,HM), C01Y(H9AA,HN), C01Z(H4AA,
 HO), C024(H02A,H02B), C02A(H02C,H02D), C02J(H02O,H02P), C02L(H02Q,H02R),
 C3AA(H3AB,H3AC)
6.c Aromatic/amide H refined with riding coordinates:
 C01B(H01B), C01F(H01F), C01N(H01N), C2(H2), C01R(H01R), C6(H6), C3(H3),
 C8(H8), C12(H12), C5(H5), C11(H11), C16(H16), C9(H9), C19(H19), C20(H20),
 C17(H17)
6.d Idealised Me refined as rotating group:
 C01E(H1AA,HC,HD), C01J(H01Z,HE,HF), C01K(H2AA,HG,HH), C01M(H01J,H01K,H01L),
 C01O(H01M,H01O,H01P), C01V(H01,HK,HL), C02B(H02I,H02J,H02K), C02E(H02L,H02M,
 H02N), C02I(H02F,H02G,H02H), C0AA(H0AB,H0AC,H0AD), C2AA(H2AB,H2AC,H2AD),
 C4AA(H4AB,H4AC,H4AD)
;
_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
Sn01 Sn 0.58919(2) 0.41420(3) 0.42758(2) 0.02266(11) Uani 1 1 d . . . . .
Sn02 Sn 0.37393(2) 0.37271(3) 0.42353(2) 0.02209(11) Uani 1 1 d . . . . .
Sn03 Sn 0.46097(2) 0.71104(3) 0.42416(2) 0.02655(12) Uani 1 1 d . . . . .
Sn04 Sn 0.44185(2) 0.49290(4) 0.32062(2) 0.03439(14) Uani 1 1 d . . . . .
Zn05 Zn 0.48280(3) 0.49960(5) 0.44986(2) 0.01935(16) Uani 1 1 d . . . . .
Zn06 Zn 0.47052(3) 0.35890(5) 0.38331(2) 0.02572(18) Uani 1 1 d . . . . .
Zn07 Zn 0.52618(3) 0.57822(5) 0.38213(2) 0.02503(18) Uani 1 1 d . . . . .
Zn08 Zn 0.38824(3) 0.55410(5) 0.38102(2) 0.02544(18) Uani 1 1 d . . . . .
S09 S 0.55752(6) 0.43390(10) 0.46898(3) 0.0215(3) Uani 1 1 d . . . . .
S0A S 0.41960(6) 0.43028(10) 0.46600(3) 0.0205(3) Uani 1 1 d . . . . .
S0B S 0.46712(6) 0.49737(10) 0.39936(3) 0.0216(3) Uani 1 1 d . . . . .
S0C S 0.48711(6) 0.63594(10) 0.46675(4) 0.0230(3) Uani 1 1 d . . . . .
S0D S 0.60571(6) 0.53674(11) 0.40429(4) 0.0257(4) Uani 1 1 d . . . . .
S0E S 0.41734(6) 0.27283(11) 0.40237(4) 0.0265(4) Uani 1 1 d . . . . .
S0F S 0.55156(7) 0.30711(11) 0.39708(4) 0.0294(4) Uani 1 1 d . . . . .
S0G S 0.37860(6) 0.68422(11) 0.40078(4) 0.0299(4) Uani 1 1 d . . . . .
S0H S 0.51785(7) 0.71889(11) 0.39371(5) 0.0346(4) Uani 1 1 d . . . . .
S0I S 0.32624(6) 0.46608(12) 0.39097(4) 0.0285(4) Uani 1 1 d . . . . .
S0J S 0.67133(7) 0.36359(13) 0.45031(4) 0.0376(4) Uani 1 1 d . U . . .
S0K S 0.31531(7) 0.29339(13) 0.44506(4) 0.0343(4) Uani 1 1 d . . . . .
S0L S 0.51862(7) 0.56175(14) 0.33286(4) 0.0364(4) Uani 1 1 d . . . . .
S0M S 0.45991(8) 0.84922(12) 0.44558(5) 0.0403(5) Uani 1 1 d . . . . .
S0N S 0.44430(7) 0.35137(13) 0.33396(4) 0.0367(4) Uani 1 1 d . . . . .
S00O S 0.37645(7) 0.57250(14) 0.33163(4) 0.0378(5) Uani 1 1 d . . . . .
S0P S 0.42462(9) 0.46875(17) 0.26946(4) 0.0511(6) Uani 1 1 d . . . . .
Cl2 Cl 0.14146(12) 0.1659(2) 0.34940(7) 0.0868(9) Uani 1 1 d . U . . .
Cl4 Cl 0.35378(16) 0.8067(2) 0.21004(8) 0.1025(12) Uani 1 1 d . . . . .
Cl3 Cl 0.4484(3) 1.1198(3) 0.34977(9) 0.161(3) Uani 1 1 d . . . . .
N00T N 0.6059(2) 0.6365(4) 0.46358(13) 0.0295(14) Uani 1 1 d . . . . .
H00A H 0.580643 0.617832 0.471317 0.035 Uiso 1 1 calc R . . . .
H00B H 0.600313 0.619098 0.445242 0.035 Uiso 1 1 calc R . . . .
N00U N 0.3593(2) 0.6105(4) 0.46106(14) 0.0304(14) Uani 1 1 d . . . . .
H00C H 0.385585 0.578539 0.468917 0.036 Uiso 1 1 calc R . . . .
H00D H 0.360788 0.619824 0.442653 0.036 Uiso 1 1 calc R . . . .
N00V N 0.4953(2) 0.2539(4) 0.46383(13) 0.0286(13) Uani 1 1 d . . . . .
H00E H 0.501983 0.304639 0.471917 0.034 Uiso 1 1 calc R . . . .
H00F H 0.481327 0.261765 0.445224 0.034 Uiso 1 1 calc R . . . .
Cl1 Cl 0.7659(2) 0.2399(4) 0.34901(13) 0.1569(18) Uani 1 1 d . U . . .
C00X C 0.4489(3) 0.1239(4) 0.46612(16) 0.0301(16) Uani 1 1 d . . . . .
H00X H 0.432542 0.128216 0.445647 0.036 Uiso 1 1 calc R . . . .
C00Y C 0.5423(3) 0.2081(4) 0.46583(17) 0.0308(16) Uani 1 1 d . . . . .
H00G H 0.559184 0.203173 0.485950 0.037 Uiso 1 1 calc R . . . .
H00H H 0.564140 0.238976 0.455658 0.037 Uiso 1 1 calc R . . . .
C00Z C 0.4975(3) 0.0765(4) 0.46826(16) 0.0309(16) Uani 1 1 d . . . . .
H00I H 0.513498 0.069534 0.488463 0.037 Uiso 1 1 calc R . . . .
H00J H 0.490563 0.020785 0.459849 0.037 Uiso 1 1 calc R . . . .
C010 C 0.6527(3) 0.5997(5) 0.47920(16) 0.0323(17) Uani 1 1 d . . . . .
H01A H 0.650842 0.538584 0.477639 0.039 Uiso 1 1 calc R . . . .
H01C H 0.657651 0.614467 0.499515 0.039 Uiso 1 1 calc R . . . .
C011 C 0.6968(2) 0.7260(5) 0.46861(16) 0.0293(16) Uani 1 1 d . . . . .
H01D H 0.701627 0.744362 0.488582 0.035 Uiso 1 1 calc R . . . .
H01E H 0.724512 0.747361 0.460663 0.035 Uiso 1 1 calc R . . . .
C012 C 0.4596(3) 0.2110(4) 0.47772(15) 0.0308(16) Uani 1 1 d . . . . .
H0AA H 0.428488 0.243087 0.474652 0.037 Uiso 1 1 calc R . . . .
H H 0.472954 0.208138 0.498384 0.037 Uiso 1 1 calc R . . . .
C013 C 0.6962(3) 0.6307(5) 0.46737(16) 0.0301(16) Uani 1 1 d . . . . .
H013 H 0.691742 0.612955 0.447142 0.036 Uiso 1 1 calc R . . . .
N014 N 0.3281(3) 0.3461(5) 0.33662(15) 0.0486(19) Uani 1 1 d . . . . .
H3AA H 0.326017 0.380949 0.351148 0.058 Uiso 1 1 calc R . . . .
HA H 0.360551 0.340808 0.335977 0.058 Uiso 1 1 calc R . . . .
C015 C 0.3627(3) 0.6908(4) 0.47624(16) 0.0306(16) Uani 1 1 d . . . . .
H01Q H 0.392862 0.720287 0.473761 0.037 Uiso 1 1 calc R . . . .
H01S H 0.365444 0.680582 0.496747 0.037 Uiso 1 1 calc R . . . .
C016 C 0.6062(3) 0.7285(5) 0.46415(18) 0.0361(18) Uani 1 1 d . . . . .
H01G H 0.609821 0.748146 0.483919 0.043 Uiso 1 1 calc R . . . .
H01H H 0.574677 0.749910 0.453011 0.043 Uiso 1 1 calc R . . . .
C017 C 0.2713(3) 0.6958(5) 0.46732(16) 0.0301(16) Uani 1 1 d . . . . .
H01T H 0.271796 0.682694 0.487429 0.036 Uiso 1 1 calc R . . . .
H01U H 0.241822 0.730122 0.460060 0.036 Uiso 1 1 calc R . . . .
N018 N 0.5819(3) 0.3871(5) 0.34185(15) 0.0485(19) Uani 1 1 d . . . . .
H5AA H 0.560829 0.429391 0.335483 0.058 Uiso 1 1 calc R . . . .
HB H 0.577246 0.372341 0.359317 0.058 Uiso 1 1 calc R . . . .
C019 C 0.5323(3) 0.1222(4) 0.45299(17) 0.0322(17) Uani 1 1 d . . . . .
H019 H 0.515764 0.128503 0.432625 0.039 Uiso 1 1 calc R . . . .
C01A C 0.3179(3) 0.7448(5) 0.46526(16) 0.0311(16) Uani 1 1 d . . . . .
H01V H 0.316847 0.758488 0.444923 0.037 Uiso 1 1 calc R . . . .
C01B C 0.4306(3) 0.6013(7) 0.23450(16) 0.050(2) Uani 1 1 d . . . . .
H01B H 0.459087 0.574872 0.230672 0.060 Uiso 1 1 calc R . . . .
C01C C 0.3130(3) 0.5644(5) 0.46198(18) 0.0339(17) Uani 1 1 d . . . . .
H01W H 0.312868 0.548937 0.481822 0.041 Uiso 1 1 calc R . . . .
H01X H 0.312062 0.512829 0.450801 0.041 Uiso 1 1 calc R . . . .
C01D C 0.6485(3) 0.7605(5) 0.45185(17) 0.0333(17) Uani 1 1 d . . . . .
H01I H 0.643935 0.740725 0.431834 0.040 Uiso 1 1 calc R . . . .
C01E C 0.4135(3) 0.0812(5) 0.4817(2) 0.044(2) Uani 1 1 d . . . . .
H1AA H 0.406808 0.024938 0.474322 0.065 Uiso 1 1 calc GR . . . .
HC H 0.382587 0.112499 0.478934 0.065 Uiso 1 1 calc GR . . . .
HD H 0.428312 0.078645 0.502002 0.065 Uiso 1 1 calc GR . . . .
C01F C 0.3626(3) 0.6047(6) 0.25822(17) 0.047(2) Uani 1 1 d . . . . .
H01F H 0.344113 0.580062 0.270589 0.057 Uiso 1 1 calc R . . . .
C01G C 0.2680(3) 0.6156(5) 0.45032(16) 0.0305(16) Uani 1 1 d . . . . .
H01Y H 0.267976 0.629430 0.430108 0.037 Uiso 1 1 calc R . . . .
C01H C 0.4052(3) 0.5657(6) 0.25373(16) 0.044(2) Uani 1 1 d . . . . .
C1 C 0.2696(3) 0.2594(6) 0.41575(17) 0.046(2) Uani 1 1 d . . . . .
C01J C 0.3227(3) 0.8243(5) 0.48216(18) 0.0397(19) Uani 1 1 d . . . . .
H01Z H 0.324673 0.811462 0.502223 0.060 Uiso 1 1 calc GR . . . .
HE H 0.293815 0.859387 0.475272 0.060 Uiso 1 1 calc GR . . . .
HF H 0.352573 0.853642 0.479932 0.060 Uiso 1 1 calc GR . . . .
C01K C 0.5811(3) 0.0765(6) 0.4544(2) 0.048(2) Uani 1 1 d . . . . .
H2AA H 0.601889 0.107971 0.444019 0.072 Uiso 1 1 calc GR . . . .
HG H 0.574576 0.021462 0.445894 0.072 Uiso 1 1 calc GR . . . .
HH H 0.598170 0.070695 0.474252 0.072 Uiso 1 1 calc GR . . . .
C01L C 0.5780(4) 0.3351(8) 0.2936(2) 0.063(3) Uani 1 1 d . . . . .
H6AA H 0.554755 0.380359 0.285453 0.076 Uiso 1 1 calc R . . . .
C01M C 0.7434(3) 0.5934(5) 0.4840(2) 0.044(2) Uani 1 1 d . . . . .
H01J H 0.748441 0.611417 0.503837 0.066 Uiso 1 1 calc GR . . . .
H01K H 0.771235 0.611777 0.475936 0.066 Uiso 1 1 calc GR . . . .
H01L H 0.741121 0.532879 0.483153 0.066 Uiso 1 1 calc GR . . . .
C01N C 0.4142(4) 0.6758(7) 0.22085(19) 0.056(3) Uani 1 1 d . . . . .
H01N H 0.431332 0.700059 0.207753 0.067 Uiso 1 1 calc R . . . .
C01O C 0.6480(3) 0.8559(5) 0.4517(2) 0.049(2) Uani 1 1 d . . . . .
H01M H 0.651656 0.876261 0.471210 0.073 Uiso 1 1 calc GR . . . .
H01O H 0.616695 0.875654 0.440334 0.073 Uiso 1 1 calc GR . . . .
H01P H 0.675333 0.876444 0.443626 0.073 Uiso 1 1 calc GR . . . .
C2 C 0.2667(5) 0.1776(6) 0.4105(2) 0.063(3) Uani 1 1 d . . . . .
H2 H 0.291055 0.140815 0.420346 0.075 Uiso 1 1 calc R . . . .
N01Q N 0.4360(4) 0.7489(8) 0.3370(3) 0.100(3) Uani 1 1 d . U . . .
H0BA H 0.453304 0.735885 0.354620 0.120 Uiso 1 1 calc R . . . .
HI H 0.421519 0.701691 0.328965 0.120 Uiso 1 1 calc R . . . .
C01R C 0.3470(4) 0.6779(8) 0.24509(19) 0.065(3) Uani 1 1 d . . . . .
H01R H 0.318296 0.704796 0.248558 0.078 Uiso 1 1 calc R . . . .
C01S C 0.6306(4) 0.3661(7) 0.29564(19) 0.059(3) Uani 1 1 d . . . . .
H7AA H 0.654021 0.320491 0.302333 0.071 Uiso 1 1 calc R . . . .
HJ H 0.635025 0.382790 0.276564 0.071 Uiso 1 1 calc R . . . .
C6 C 0.2343(3) 0.3151(6) 0.40017(19) 0.047(2) Uani 1 1 d . . . . .
H6 H 0.237370 0.372722 0.404084 0.056 Uiso 1 1 calc R . . . .
C01U C 0.3739(4) 0.7122(7) 0.2266(2) 0.060(3) Uani 1 1 d . . . . .
C01V C 0.2216(3) 0.5664(6) 0.4515(2) 0.046(2) Uani 1 1 d . . . . .
H01 H 0.221294 0.552369 0.471228 0.069 Uiso 1 1 calc GR . . . .
HK H 0.221187 0.515366 0.440433 0.069 Uiso 1 1 calc GR . . . .
HL H 0.192487 0.599719 0.443577 0.069 Uiso 1 1 calc GR . . . .
C7 C 0.4556(4) 0.9199(6) 0.4161(2) 0.060(3) Uani 1 1 d . . . . .
C01X C 0.5696(4) 0.3152(7) 0.3223(2) 0.061(3) Uani 1 1 d . . . . .
H8AA H 0.590326 0.267210 0.330041 0.073 Uiso 1 1 calc R . . . .
HM H 0.534688 0.299632 0.320926 0.073 Uiso 1 1 calc R . . . .
C01Y C 0.6333(4) 0.4168(6) 0.34443(19) 0.051(2) Uani 1 1 d . . . . .
H9AA H 0.656639 0.373009 0.353053 0.062 Uiso 1 1 calc R . . . .
HN H 0.638875 0.466061 0.356897 0.062 Uiso 1 1 calc R . . . .
C01Z C 0.3016(4) 0.3833(8) 0.3098(2) 0.067(3) Uani 1 1 d . . . . .
H4AA H 0.315915 0.438170 0.307137 0.080 Uiso 1 1 calc R . . . .
HO H 0.266483 0.391152 0.310486 0.080 Uiso 1 1 calc R . . . .
C020 C 0.6423(4) 0.4387(7) 0.3156(2) 0.059(3) Uani 1 1 d . . . . .
H020 H 0.619921 0.485483 0.307867 0.070 Uiso 1 1 calc R . . . .
C3 C 0.2251(5) 0.1462(7) 0.3892(2) 0.071(3) Uani 1 1 d . . . . .
H3 H 0.221744 0.088577 0.385337 0.085 Uiso 1 1 calc R . . . .
C022 C 0.3057(5) 0.3273(8) 0.2851(3) 0.072(3) Uani 1 1 d . U . . .
H022 H 0.341133 0.323260 0.283843 0.087 Uiso 1 1 calc R . . . .
C4 C 0.1913(4) 0.2010(8) 0.3751(2) 0.066(3) Uani 1 1 d . . . . .
C024 C 0.3086(4) 0.2640(7) 0.3424(2) 0.066(3) Uani 1 1 d . . . . .
H02A H 0.273901 0.269317 0.344391 0.079 Uiso 1 1 calc R . . . .
H02B H 0.328122 0.241335 0.360323 0.079 Uiso 1 1 calc R . . . .
C8 C 0.4951(5) 0.9342(6) 0.4024(2) 0.064(3) Uani 1 1 d . . . . .
H8 H 0.523995 0.901410 0.407539 0.077 Uiso 1 1 calc R . . . .
C13 C 0.7004(3) 0.3417(6) 0.42164(19) 0.0684(13) Uani 1 1 d D U . . .
C12 C 0.4130(5) 0.9616(8) 0.4091(3) 0.084(4) Uani 1 1 d . U . . .
H12 H 0.385231 0.948723 0.417004 0.100 Uiso 1 1 calc R . . . .
C5 C 0.1960(4) 0.2873(8) 0.3797(2) 0.063(3) Uani 1 1 d . . . . .
H5 H 0.173194 0.324937 0.368897 0.076 Uiso 1 1 calc R . . . .
C11 C 0.4120(7) 1.0303(8) 0.3878(2) 0.093(5) Uani 1 1 d . . . . .
H11 H 0.384050 1.065588 0.383522 0.112 Uiso 1 1 calc R . . . .
C02A C 0.2873(5) 0.2434(8) 0.2896(3) 0.074(3) Uani 1 1 d . U . . .
H02C H 0.292702 0.206950 0.273981 0.089 Uiso 1 1 calc R . . . .
H02D H 0.251285 0.246313 0.288643 0.089 Uiso 1 1 calc R . . . .
C02B C 0.5680(6) 0.2611(10) 0.2744(3) 0.106(5) Uani 1 1 d . . . . .
H02I H 0.575468 0.275011 0.255918 0.158 Uiso 1 1 calc GR . . . .
H02J H 0.533220 0.245427 0.271843 0.158 Uiso 1 1 calc GR . . . .
H02K H 0.588801 0.214793 0.282765 0.158 Uiso 1 1 calc GR . . . .
C16 C 0.6861(5) 0.2695(7) 0.4060(3) 0.0822(17) Uani 1 1 d D U . . .
H16 H 0.660291 0.240070 0.411885 0.099 Uiso 1 1 calc R . . . .
C02D C 0.3119(5) 0.2053(8) 0.3175(3) 0.080(3) Uani 1 1 d . U . . .
H02E H 0.347382 0.195107 0.317350 0.096 Uiso 1 1 calc R . . . .
C02E C 0.6956(5) 0.4677(10) 0.3181(3) 0.100(5) Uani 1 1 d . . . . .
H02L H 0.718166 0.422969 0.326040 0.150 Uiso 1 1 calc GR . . . .
H02M H 0.701684 0.516168 0.330521 0.150 Uiso 1 1 calc GR . . . .
H02N H 0.701067 0.482384 0.299255 0.150 Uiso 1 1 calc GR . . . .
C9 C 0.4933(6) 0.9938(7) 0.3818(3) 0.088(4) Uani 1 1 d . . . . .
H9 H 0.520035 1.002390 0.372579 0.106 Uiso 1 1 calc R . . . .
C10 C 0.4490(7) 1.0425(9) 0.3750(3) 0.095(5) Uani 1 1 d . . . . .
C19 C 0.7575(5) 0.3571(9) 0.3903(3) 0.0966(18) Uani 1 1 d D U . . .
H19 H 0.782880 0.386602 0.383975 0.116 Uiso 1 1 calc R . . . .
C02I C 0.2767(6) 0.3693(10) 0.2580(3) 0.107(5) Uani 1 1 d . U . . .
H02F H 0.242351 0.377319 0.259606 0.160 Uiso 1 1 calc GR . . . .
H02G H 0.277789 0.334157 0.241562 0.160 Uiso 1 1 calc GR . . . .
H02H H 0.291591 0.423192 0.255534 0.160 Uiso 1 1 calc GR . . . .
C02J C 0.3949(6) 0.8131(11) 0.3398(4) 0.115(5) Uani 1 1 d . U . . .
H02O H 0.372061 0.788745 0.350855 0.138 Uiso 1 1 calc R . . . .
H02P H 0.409978 0.863222 0.349774 0.138 Uiso 1 1 calc R . . . .
C20 C 0.7339(4) 0.3858(8) 0.4120(3) 0.0839(17) Uani 1 1 d D U . . .
H20 H 0.742351 0.439042 0.419931 0.101 Uiso 1 1 calc R . . . .
C02L C 0.4708(6) 0.7802(11) 0.3197(3) 0.111(3) Uani 1 1 d . U . . .
H02Q H 0.488399 0.829877 0.328584 0.133 Uiso 1 1 calc R . . . .
H02R H 0.495374 0.737209 0.317823 0.133 Uiso 1 1 calc R . . . .
C18 C 0.7401(6) 0.2840(9) 0.3799(3) 0.1076(17) Uani 1 1 d D U . . .
C0AA C 0.2879(7) 0.1232(12) 0.3232(4) 0.141(7) Uani 1 1 d . U . . .
H0AB H 0.303288 0.102878 0.342056 0.212 Uiso 1 1 calc GR . . . .
H0AC H 0.292479 0.082433 0.308879 0.212 Uiso 1 1 calc GR . . . .
H0AD H 0.252577 0.131871 0.322131 0.212 Uiso 1 1 calc GR . . . .
C17 C 0.7026(5) 0.2325(9) 0.3836(3) 0.0941(17) Uani 1 1 d D U . . .
H17 H 0.690759 0.183764 0.373331 0.113 Uiso 1 1 calc R . . . .
C2AA C 0.3348(10) 0.9068(17) 0.3166(6) 0.192(10) Uani 1 1 d . U . . .
H2AB H 0.316677 0.892404 0.331410 0.288 Uiso 1 1 calc GR . . . .
H2AC H 0.311384 0.917417 0.298812 0.288 Uiso 1 1 calc GR . . . .
H2AD H 0.354658 0.956469 0.322326 0.288 Uiso 1 1 calc GR . . . .
C3AA C 0.4056(8) 0.8736(15) 0.2965(5) 0.160(8) Uani 1 1 d . U . . .
H3AB H 0.423558 0.920180 0.307347 0.192 Uiso 1 1 calc R . . . .
H3AC H 0.388502 0.894121 0.277653 0.192 Uiso 1 1 calc R . . . .
C15 C 0.3689(9) 0.8342(16) 0.3125(5) 0.160(8) Uani 1 1 d . U . . .
H15 H 0.350625 0.786324 0.302200 0.192 Uiso 1 1 calc R . . . .
C4AA C 0.4768(7) 0.8374(12) 0.2759(4) 0.135(4) Uani 1 1 d D U . . .
H4AB H 0.498121 0.878511 0.287361 0.202 Uiso 1 1 calc GR . . . .
H4AC H 0.457280 0.864318 0.259044 0.202 Uiso 1 1 calc GR . . . .
H4AD H 0.497112 0.793685 0.270090 0.202 Uiso 1 1 calc GR . . . .
C1AA C 0.4423(6) 0.7998(12) 0.2933(4) 0.120(3) Uani 1 1 d D U . . .
H1AB H 0.424416 0.750400 0.283797 0.144 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
Sn01 S09 2.3630(17) . ?
Sn01 S0D 2.3661(18) . ?
Sn01 S0F 2.3684(18) . ?
Sn01 S0J 2.4544(18) . ?
Sn02 S0A 2.3643(17) . ?
Sn02 S0E 2.3661(18) . ?
Sn02 S0I 2.3728(18) . ?
Sn02 S0K 2.4607(18) . ?
Sn03 S0C 2.3665(18) . ?
Sn03 S0G 2.3684(18) . ?
Sn03 S0H 2.369(2) . ?
Sn03 S0M 2.462(2) . ?
Sn04 S0L 2.365(2) . ?
Sn04 S0N 2.371(2) . ?
Sn04 S00O 2.370(2) . ?
Sn04 S0P 2.446(2) . ?
Zn05 S09 2.3406(17) . ?
Zn05 S0A 2.3433(17) . ?
Zn05 S0B 2.3844(18) . ?
Zn05 S0C 2.3419(18) . ?
Zn06 S0B 2.3743(18) . ?
Zn06 S0E 2.3469(19) . ?
Zn06 S0F 2.3604(19) . ?
Zn06 S0N 2.344(2) . ?
Zn07 S0B 2.3744(18) . ?
Zn07 S0D 2.3406(19) . ?
Zn07 S0H 2.362(2) . ?
Zn07 S0L 2.357(2) . ?
Zn08 S0B 2.3671(18) . ?
Zn08 S0G 2.345(2) . ?
Zn08 S0I 2.3549(19) . ?
Zn08 S00O 2.355(2) . ?
S0J C13 1.774(11) . ?
S0K C1 1.779(8) . ?
S0M C7 1.808(11) . ?
S0P C01H 1.774(10) . ?
Cl2 C4 1.750(10) . ?
Cl4 C01U 1.759(11) . ?
Cl3 C10 1.742(15) . ?
N00T C010 1.484(9) . ?
N00T C016 1.486(10) . ?
N00U C015 1.483(9) . ?
N00U C01C 1.490(9) . ?
N00V C00Y 1.483(9) . ?
N00V C012 1.478(9) . ?
Cl1 C18 1.918(17) . ?
C00X C00Z 1.535(10) . ?
C00X C012 1.520(10) . ?
C00X C01E 1.519(11) . ?
C00Y C019 1.520(10) . ?
C00Z C019 1.521(10) . ?
C010 C013 1.521(10) . ?
C011 C013 1.539(10) . ?
C011 C01D 1.520(10) . ?
C013 C01M 1.512(10) . ?
N014 C01Z 1.477(13) . ?
N014 C024 1.480(13) . ?
C015 C01A 1.522(10) . ?
C016 C01D 1.508(11) . ?
C017 C01A 1.535(10) . ?
C017 C01G 1.526(10) . ?
N018 C01X 1.490(13) . ?
N018 C01Y 1.484(12) . ?
C019 C01K 1.530(11) . ?
C01A C01J 1.511(11) . ?
C01B C01H 1.399(12) . ?
C01B C01N 1.400(14) . ?
C01C C01G 1.505(10) . ?
C01D C01O 1.540(11) . ?
C01F C01H 1.394(12) . ?
C01F C01R 1.368(14) . ?
C01G C01V 1.523(11) . ?
C1 C2 1.346(13) . ?
C1 C6 1.424(13) . ?
C01L C01S 1.527(14) . ?
C01L C01X 1.483(14) . ?
C01L C02B 1.504(16) . ?
C01N C01U 1.341(14) . ?
C2 C3 1.466(15) . ?
N01Q C02J 1.567(19) . ?
N01Q C02L 1.489(18) . ?
C01R C01U 1.391(14) . ?
C01S C020 1.510(15) . ?
C6 C5 1.368(13) . ?
C7 C8 1.410(16) . ?
C7 C12 1.341(16) . ?
C01Y C020 1.505(12) . ?
C01Z C022 1.515(16) . ?
C020 C02E 1.530(15) . ?
C3 C4 1.364(16) . ?
C022 C02A 1.480(16) . ?
C022 C02I 1.545(18) . ?
C4 C5 1.414(16) . ?
C024 C02D 1.547(16) . ?
C8 C9 1.376(16) . ?
C13 C16 1.399(11) . ?
C13 C20 1.328(11) . ?
C12 C11 1.508(18) . ?
C11 C10 1.32(2) . ?
C02A C02D 1.511(17) . ?
C16 C17 1.395(12) . ?
C02D C0AA 1.53(2) . ?
C9 C10 1.44(2) . ?
C19 C20 1.422(12) . ?
C19 C18 1.333(12) . ?
C02J C15 1.40(2) . ?
C02L C1AA 1.39(2) . ?
C18 C17 1.372(12) . ?
C2AA C15 1.54(3) . ?
C3AA C15 1.54(3) . ?
C3AA C1AA 1.59(3) . ?
C4AA C1AA 1.522(9) . ?

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
S09 Sn01 S0D 115.51(6) . . ?
S09 Sn01 S0F 115.49(6) . . ?
S09 Sn01 S0J 98.02(7) . . ?
S0D Sn01 S0F 114.80(7) . . ?
S0D Sn01 S0J 103.76(7) . . ?
S0F Sn01 S0J 106.47(7) . . ?
S0A Sn02 S0E 114.37(6) . . ?
S0A Sn02 S0I 116.68(6) . . ?
S0A Sn02 S0K 96.97(6) . . ?
S0E Sn02 S0I 114.27(7) . . ?
S0E Sn02 S0K 105.44(7) . . ?
S0I Sn02 S0K 106.48(7) . . ?
S0C Sn03 S0G 114.32(6) . . ?
S0C Sn03 S0H 116.20(6) . . ?
S0C Sn03 S0M 97.36(7) . . ?
S0G Sn03 S0H 114.47(7) . . ?
S0G Sn03 S0M 105.77(7) . . ?
S0H Sn03 S0M 106.19(7) . . ?
S0L Sn04 S0N 114.29(7) . . ?
S0L Sn04 S00O 112.31(8) . . ?
S0L Sn04 S0P 107.76(8) . . ?
S0N Sn04 S0P 96.25(8) . . ?
S00O Sn04 S0N 116.24(7) . . ?
S00O Sn04 S0P 108.26(8) . . ?
S09 Zn05 S0A 108.31(6) . . ?
S09 Zn05 S0B 110.83(6) . . ?
S09 Zn05 S0C 108.15(6) . . ?
S0A Zn05 S0B 109.93(6) . . ?
S0C Zn05 S0A 108.75(6) . . ?
S0C Zn05 S0B 110.79(7) . . ?
S0E Zn06 S0B 111.08(6) . . ?
S0E Zn06 S0F 108.56(7) . . ?
S0F Zn06 S0B 109.97(7) . . ?
S0N Zn06 S0B 110.79(7) . . ?
S0N Zn06 S0E 106.18(7) . . ?
S0N Zn06 S0F 110.18(7) . . ?
S0D Zn07 S0B 109.59(6) . . ?
S0D Zn07 S0H 107.22(7) . . ?
S0D Zn07 S0L 107.91(7) . . ?
S0H Zn07 S0B 109.74(7) . . ?
S0L Zn07 S0B 111.50(7) . . ?
S0L Zn07 S0H 110.76(8) . . ?
S0G Zn08 S0B 111.64(7) . . ?
S0G Zn08 S0I 107.98(7) . . ?
S0G Zn08 S00O 107.12(8) . . ?
S0I Zn08 S0B 110.30(7) . . ?
S0I Zn08 S00O 109.12(7) . . ?
S00O Zn08 S0B 110.57(7) . . ?
Zn05 S09 Sn01 100.42(6) . . ?
Zn05 S0A Sn02 101.74(6) . . ?
Zn06 S0B Zn05 109.63(7) . . ?
Zn07 S0B Zn05 110.83(7) . . ?
Zn07 S0B Zn06 109.09(7) . . ?
Zn08 S0B Zn05 109.60(7) . . ?
Zn08 S0B Zn06 109.78(7) . . ?
Zn08 S0B Zn07 107.88(7) . . ?
Zn05 S0C Sn03 101.27(7) . . ?
Zn07 S0D Sn01 101.53(6) . . ?
Zn06 S0E Sn02 100.47(7) . . ?
Zn06 S0F Sn01 100.81(7) . . ?
Zn08 S0G Sn03 100.24(7) . . ?
Zn07 S0H Sn03 101.85(7) . . ?
Zn08 S0I Sn02 100.84(7) . . ?
C13 S0J Sn01 104.3(2) . . ?
C1 S0K Sn02 104.4(3) . . ?
Zn07 S0L Sn04 101.12(7) . . ?
C7 S0M Sn03 104.3(3) . . ?
Zn06 S0N Sn04 102.19(8) . . ?
Zn08 S00O Sn04 101.84(8) . . ?
C01H S0P Sn04 105.6(3) . . ?
C010 N00T C016 112.9(6) . . ?
C015 N00U C01C 113.0(5) . . ?
C012 N00V C00Y 113.5(6) . . ?
C012 C00X C00Z 109.5(6) . . ?
C01E C00X C00Z 112.8(6) . . ?
C01E C00X C012 109.5(6) . . ?
N00V C00Y C019 110.2(6) . . ?
C019 C00Z C00X 111.2(6) . . ?
N00T C010 C013 110.8(6) . . ?
C01D C011 C013 110.2(6) . . ?
N00V C012 C00X 111.4(6) . . ?
C010 C013 C011 108.5(6) . . ?
C01M C013 C010 109.6(6) . . ?
C01M C013 C011 112.1(6) . . ?
C01Z N014 C024 113.2(7) . . ?
N00U C015 C01A 111.4(6) . . ?
N00T C016 C01D 109.8(6) . . ?
C01G C017 C01A 111.2(6) . . ?
C01Y N018 C01X 113.2(7) . . ?
C00Y C019 C00Z 109.0(6) . . ?
C00Y C019 C01K 109.8(7) . . ?
C00Z C019 C01K 112.8(6) . . ?
C015 C01A C017 108.6(6) . . ?
C01J C01A C015 109.0(6) . . ?
C01J C01A C017 112.6(6) . . ?
C01H C01B C01N 120.4(9) . . ?
N00U C01C C01G 111.5(6) . . ?
C011 C01D C01O 112.0(6) . . ?
C016 C01D C011 109.5(6) . . ?
C016 C01D C01O 109.7(7) . . ?
C01R C01F C01H 121.1(9) . . ?
C01C C01G C017 108.2(6) . . ?
C01C C01G C01V 110.0(7) . . ?
C01V C01G C017 112.3(6) . . ?
C01B C01H S0P 119.8(7) . . ?
C01F C01H S0P 121.6(7) . . ?
C01F C01H C01B 118.4(9) . . ?
C2 C1 S0K 117.3(8) . . ?
C2 C1 C6 120.8(9) . . ?
C6 C1 S0K 121.6(7) . . ?
C01X C01L C01S 110.1(8) . . ?
C01X C01L C02B 111.1(11) . . ?
C02B C01L C01S 110.5(9) . . ?
C01U C01N C01B 118.8(9) . . ?
C1 C2 C3 118.7(10) . . ?
C02L N01Q C02J 113.0(13) . . ?
C01F C01R C01U 118.7(9) . . ?
C020 C01S C01L 111.8(8) . . ?
C5 C6 C1 121.4(9) . . ?
C01N C01U Cl4 119.1(8) . . ?
C01N C01U C01R 122.6(10) . . ?
C01R C01U Cl4 118.4(8) . . ?
C8 C7 S0M 122.7(8) . . ?
C12 C7 S0M 115.3(10) . . ?
C12 C7 C8 121.9(11) . . ?
C01L C01X N018 111.2(9) . . ?
N018 C01Y C020 109.8(8) . . ?
N014 C01Z C022 110.0(10) . . ?
C01S C020 C02E 111.3(9) . . ?
C01Y C020 C01S 110.6(9) . . ?
C01Y C020 C02E 110.0(9) . . ?
C4 C3 C2 119.0(10) . . ?
C01Z C022 C02I 107.1(11) . . ?
C02A C022 C01Z 110.5(10) . . ?
C02A C022 C02I 112.9(11) . . ?
C3 C4 Cl2 120.3(9) . . ?
C3 C4 C5 122.0(9) . . ?
C5 C4 Cl2 117.6(9) . . ?
N014 C024 C02D 108.7(9) . . ?
C9 C8 C7 122.5(12) . . ?
C16 C13 S0J 117.5(9) . . ?
C20 C13 S0J 128.9(9) . . ?
C20 C13 C16 113.5(11) . . ?
C7 C12 C11 115.6(13) . . ?
C6 C5 C4 117.9(10) . . ?
C10 C11 C12 121.5(13) . . ?
C022 C02A C02D 113.3(11) . . ?
C17 C16 C13 132.4(13) . . ?
C02A C02D C024 110.8(11) . . ?
C02A C02D C0AA 112.2(12) . . ?
C0AA C02D C024 107.2(12) . . ?
C8 C9 C10 116.6(14) . . ?
C11 C10 Cl3 122.7(12) . . ?
C11 C10 C9 121.5(13) . . ?
C9 C10 Cl3 115.8(13) . . ?
C18 C19 C20 112.3(14) . . ?
C15 C02J N01Q 108.8(16) . . ?
C13 C20 C19 122.9(13) . . ?
C1AA C02L N01Q 106.3(14) . . ?
C19 C18 Cl1 117.2(11) . . ?
C19 C18 C17 135.6(16) . . ?
C17 C18 Cl1 106.8(10) . . ?
C18 C17 C16 102.6(13) . . ?
C15 C3AA C1AA 103.9(18) . . ?
C02J C15 C2AA 106(2) . . ?
C02J C15 C3AA 108(2) . . ?
C3AA C15 C2AA 104(2) . . ?
C02L C1AA C3AA 109.7(17) . . ?
C02L C1AA C4AA 107.1(15) . . ?
C4AA C1AA C3AA 103.8(15) . . ?

_platon_squeeze_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 0.000 0.548 0.250 788 99 ' '
2 0.000 0.452 0.750 787 99 ' '
3 0.179 0.498 0.050 13 -1 ' '
4 0.179 0.502 0.550 13 -1 ' '
5 0.500 0.048 0.250 788 99 ' '
6 0.500 0.952 0.750 787 99 ' '
7 0.321 -0.002 0.450 13 -1 ' '
8 0.321 1.002 0.950 13 -1 ' '
9 0.679 0.998 0.050 13 -1 ' '
10 0.679 0.002 0.550 13 -1 ' '
11 0.821 0.498 0.450 13 -1 ' '
12 0.821 0.502 0.950 13 -1 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
