# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_tmhasncl260
_database_code_depnum_ccdc_archive 'CCDC 2357973'
loop_
_audit_author_name
_audit_author_address
'Zhuoer Cai'
;Southeast University
China
;
_audit_update_record             
;
2024-05-24 deposited with the CCDC.	2024-08-07 downloaded from the CCDC.
;
_audit_creation_date             2024-05-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl6 Sn, 2(C4 H12 N O)'
_chemical_formula_sum            'C8 H24 Cl6 N2 O2 Sn'
_chemical_formula_weight         511.68
_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'
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'
O O 0.0106 0.0060 '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'

_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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.2612(17)
_cell_length_b                   12.665(3)
_cell_length_c                   9.3535(18)
_cell_angle_alpha                90
_cell_angle_beta                 114.940(7)
_cell_angle_gamma                90
_cell_volume                     994.8(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5767
_cell_measurement_temperature    260.00
_cell_measurement_theta_max      26.319
_cell_measurement_theta_min      4.030
_shelx_estimated_absorpt_T_max   0.868
_shelx_estimated_absorpt_T_min   0.803
_exptl_absorpt_coefficient_mu    2.089
_exptl_absorpt_correction_T_max  0.0452
_exptl_absorpt_correction_T_min  0.0189
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1197 before and 0.0708 after correction.
The Ratio of minimum to maximum transmission is 0.4181.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_unetI/netI     0.0573
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8615
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.326
_diffrn_reflns_theta_min         2.425
_diffrn_ambient_temperature      260.00
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.873
_reflns_Friedel_fraction_full    0.954
_reflns_Friedel_fraction_max     0.949
_reflns_number_gt                3702
_reflns_number_total             3942
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details 
;
 Flack x determined using 1579 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         3942
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0315
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0041P)²+0.2735P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0718
_refine_ls_wR_factor_ref         0.0737
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C00C(H00M,H00N,H00O), C00D(H00A,H00B,H00C), C00E(H00D,H00E,H00F), C00F(H00G,
 H00H,H00I), C00G(H00P,H00Q,H00R), C00H(H00S,H00T,H00U), C00I(H00J,H00K,H00L),
 C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn01 Sn 0.18392(5) 0.53040(4) 0.34700(5) 0.04356(13) Uani 1 1 d . . . . .
Cl02 Cl 0.0442(2) 0.39498(14) 0.4257(2) 0.0570(4) Uani 1 1 d . . . . .
Cl03 Cl 0.2356(2) 0.62703(15) 0.5883(2) 0.0695(5) Uani 1 1 d . . . . .
Cl04 Cl 0.42986(19) 0.43237(13) 0.4824(2) 0.0573(4) Uani 1 1 d . . . . .
Cl05 Cl -0.0674(2) 0.62499(15) 0.2136(2) 0.0671(5) Uani 1 1 d . . . . .
Cl06 Cl 0.1295(2) 0.43196(14) 0.1065(2) 0.0593(4) Uani 1 1 d . . . . .
Cl07 Cl 0.3234(3) 0.66255(15) 0.2662(3) 0.0732(6) Uani 1 1 d . . . . .
O008 O 0.7945(6) 0.5067(3) 0.7479(6) 0.0611(13) Uani 1 1 d . . . . .
O009 O 0.4270(7) 0.3306(4) 0.9732(7) 0.0716(15) Uani 1 1 d . . . . .
N00A N 0.8142(8) 0.6135(5) 0.7083(8) 0.0562(15) Uani 1 1 d . . . . .
N1 N 0.5537(7) 0.4051(4) 1.0368(8) 0.0548(13) Uani 1 1 d . . . . .
C00C C 0.6746(12) 0.3855(9) 0.9765(14) 0.096(3) Uani 1 1 d . . . . .
H00M H 0.700643 0.311753 0.985573 0.144 Uiso 1 1 calc R U . . .
H00N H 0.768568 0.425800 1.036819 0.144 Uiso 1 1 calc R U . . .
H00O H 0.633428 0.406338 0.867811 0.144 Uiso 1 1 calc R U . . .
C00D C 0.7775(11) 0.6255(7) 0.5377(10) 0.080(3) Uani 1 1 d . . . . .
H00A H 0.847571 0.581275 0.512179 0.120 Uiso 1 1 calc R U . . .
H00B H 0.792204 0.697790 0.516053 0.120 Uiso 1 1 calc R U . . .
H00C H 0.669147 0.605027 0.475042 0.120 Uiso 1 1 calc R U . . .
C00E C 0.8744(13) 0.4297(7) 0.6975(12) 0.075(2) Uani 1 1 d . . . . .
H00D H 0.821308 0.422286 0.585034 0.113 Uiso 1 1 calc R U . . .
H00E H 0.873355 0.363195 0.746425 0.113 Uiso 1 1 calc R U . . .
H00F H 0.982484 0.451452 0.727105 0.113 Uiso 1 1 calc R U . . .
C00F C 0.9799(9) 0.6491(6) 0.8101(9) 0.0639(19) Uani 1 1 d . . . . .
H00G H 1.002796 0.636549 0.918712 0.096 Uiso 1 1 calc R U . . .
H00H H 0.989479 0.723212 0.794083 0.096 Uiso 1 1 calc R U . . .
H00I H 1.053909 0.610523 0.782754 0.096 Uiso 1 1 calc R U . . .
C00G C 0.3372(13) 0.3374(9) 0.8087(12) 0.097(3) Uani 1 1 d . . . . .
H00P H 0.396490 0.306991 0.756027 0.145 Uiso 1 1 calc R U . . .
H00Q H 0.315000 0.410185 0.778684 0.145 Uiso 1 1 calc R U . . .
H00R H 0.238833 0.299764 0.779423 0.145 Uiso 1 1 calc R U . . .
C00H C 0.6179(13) 0.3840(11) 1.2101(11) 0.106(4) Uani 1 1 d . . . . .
H00S H 0.533780 0.390930 1.243916 0.159 Uiso 1 1 calc R U . . .
H00T H 0.700682 0.433794 1.265972 0.159 Uiso 1 1 calc R U . . .
H00U H 0.660283 0.313641 1.231627 0.159 Uiso 1 1 calc R U . . .
C00I C 0.6966(10) 0.6727(6) 0.7484(12) 0.074(2) Uani 1 1 d . . . . .
H00J H 0.591164 0.647307 0.684502 0.111 Uiso 1 1 calc R U . . .
H00K H 0.702612 0.746593 0.728763 0.111 Uiso 1 1 calc R U . . .
H00L H 0.720397 0.662176 0.857720 0.111 Uiso 1 1 calc R U . . .
C1 C 0.4941(14) 0.5141(8) 1.0092(15) 0.100(3) Uani 1 1 d . . . . .
H1A H 0.454734 0.530240 0.898968 0.150 Uiso 1 1 calc R U . . .
H1B H 0.578968 0.561699 1.068461 0.150 Uiso 1 1 calc R U . . .
H1C H 0.409494 0.521557 1.042261 0.150 Uiso 1 1 calc R 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 Cl02 2.4418(18) . ?
Sn01 Cl03 2.4308(19) . ?
Sn01 Cl04 2.4292(17) . ?
Sn01 Cl05 2.4415(18) . ?
Sn01 Cl06 2.4314(18) . ?
Sn01 Cl07 2.4217(19) . ?
O008 N00A 1.435(8) . ?
O008 C00E 1.420(10) . ?
O009 N1 1.425(8) . ?
O009 C00G 1.410(11) . ?
N00A C00D 1.493(10) . ?
N00A C00F 1.494(9) . ?
N00A C00I 1.495(11) . ?
N1 C00C 1.472(9) . ?
N1 C00H 1.496(11) . ?
N1 C1 1.469(12) . ?
C00C H00M 0.9600 . ?
C00C H00N 0.9600 . ?
C00C H00O 0.9600 . ?
C00D H00A 0.9600 . ?
C00D H00B 0.9600 . ?
C00D H00C 0.9600 . ?
C00E H00D 0.9600 . ?
C00E H00E 0.9600 . ?
C00E H00F 0.9600 . ?
C00F H00G 0.9600 . ?
C00F H00H 0.9600 . ?
C00F H00I 0.9600 . ?
C00G H00P 0.9600 . ?
C00G H00Q 0.9600 . ?
C00G H00R 0.9600 . ?
C00H H00S 0.9600 . ?
C00H H00T 0.9600 . ?
C00H H00U 0.9600 . ?
C00I H00J 0.9600 . ?
C00I H00K 0.9600 . ?
C00I H00L 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?

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
Cl03 Sn01 Cl02 89.74(7) . . ?
Cl03 Sn01 Cl05 89.97(7) . . ?
Cl03 Sn01 Cl06 179.11(8) . . ?
Cl04 Sn01 Cl02 89.05(6) . . ?
Cl04 Sn01 Cl03 89.95(7) . . ?
Cl04 Sn01 Cl05 178.28(7) . . ?
Cl04 Sn01 Cl06 90.19(7) . . ?
Cl05 Sn01 Cl02 89.23(7) . . ?
Cl06 Sn01 Cl02 89.39(7) . . ?
Cl06 Sn01 Cl05 89.86(7) . . ?
Cl07 Sn01 Cl02 179.04(8) . . ?
Cl07 Sn01 Cl03 91.13(8) . . ?
Cl07 Sn01 Cl04 90.55(7) . . ?
Cl07 Sn01 Cl05 91.17(8) . . ?
Cl07 Sn01 Cl06 89.75(7) . . ?
C00E O008 N00A 114.9(6) . . ?
C00G O009 N1 114.7(6) . . ?
O008 N00A C00D 112.1(6) . . ?
O008 N00A C00F 109.2(5) . . ?
O008 N00A C00I 102.8(5) . . ?
C00D N00A C00F 111.1(7) . . ?
C00D N00A C00I 110.9(7) . . ?
C00F N00A C00I 110.5(7) . . ?
O009 N1 C00C 110.7(6) . . ?
O009 N1 C00H 102.4(6) . . ?
O009 N1 C1 111.5(6) . . ?
C00C N1 C00H 111.5(8) . . ?
C1 N1 C00C 112.4(8) . . ?
C1 N1 C00H 107.8(8) . . ?
N1 C00C H00M 109.5 . . ?
N1 C00C H00N 109.5 . . ?
N1 C00C H00O 109.5 . . ?
H00M C00C H00N 109.5 . . ?
H00M C00C H00O 109.5 . . ?
H00N C00C H00O 109.5 . . ?
N00A C00D H00A 109.5 . . ?
N00A C00D H00B 109.5 . . ?
N00A C00D H00C 109.5 . . ?
H00A C00D H00B 109.5 . . ?
H00A C00D H00C 109.5 . . ?
H00B C00D H00C 109.5 . . ?
O008 C00E H00D 109.5 . . ?
O008 C00E H00E 109.5 . . ?
O008 C00E H00F 109.5 . . ?
H00D C00E H00E 109.5 . . ?
H00D C00E H00F 109.5 . . ?
H00E C00E H00F 109.5 . . ?
N00A C00F H00G 109.5 . . ?
N00A C00F H00H 109.5 . . ?
N00A C00F H00I 109.5 . . ?
H00G C00F H00H 109.5 . . ?
H00G C00F H00I 109.5 . . ?
H00H C00F H00I 109.5 . . ?
O009 C00G H00P 109.5 . . ?
O009 C00G H00Q 109.5 . . ?
O009 C00G H00R 109.5 . . ?
H00P C00G H00Q 109.5 . . ?
H00P C00G H00R 109.5 . . ?
H00Q C00G H00R 109.5 . . ?
N1 C00H H00S 109.5 . . ?
N1 C00H H00T 109.5 . . ?
N1 C00H H00U 109.5 . . ?
H00S C00H H00T 109.5 . . ?
H00S C00H H00U 109.5 . . ?
H00T C00H H00U 109.5 . . ?
N00A C00I H00J 109.5 . . ?
N00A C00I H00K 109.5 . . ?
N00A C00I H00L 109.5 . . ?
H00J C00I H00K 109.5 . . ?
H00J C00I H00L 109.5 . . ?
H00K C00I H00L 109.5 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C00E O008 N00A C00D 51.1(9) . . . . ?
C00E O008 N00A C00F -72.4(8) . . . . ?
C00E O008 N00A C00I 170.2(8) . . . . ?
C00G O009 N1 C00C -64.8(10) . . . . ?
C00G O009 N1 C00H 176.2(9) . . . . ?
C00G O009 N1 C1 61.1(10) . . . . ?

_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_tmasncl400
_database_code_depnum_ccdc_archive 'CCDC 2361547'
loop_
_audit_author_name
_audit_author_address
'Zhuoer Cai'
;Southeast University
China
;
_audit_update_record             
;
2024-06-08 deposited with the CCDC.	2024-08-07 downloaded from the CCDC.
;
_audit_creation_date             2024-06-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(Cl1.5 Sn0.25), 2(C4 H12 N)'
_chemical_formula_sum            'C8 H24 Cl6 N2 Sn'
_chemical_formula_weight         479.68
_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'
Sn Sn -0.6537 1.4246 '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           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 4 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, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'y, -x+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'x, z+1/2, -y+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'x, -z+1/2, y+1/2'
'z, y+1/2, -x+1/2'
'z, -y+1/2, x+1/2'
'-z, y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'y+1/2, -x, z+1/2'
'-y+1/2, x, z+1/2'
'x+1/2, z, -y+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'x+1/2, -z, y+1/2'
'z+1/2, y, -x+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, y, x+1/2'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'y+1/2, -x+1/2, z'
'-y+1/2, x+1/2, z'
'x+1/2, z+1/2, -y'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'x+1/2, -z+1/2, y'
'z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-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, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-z, -x+1/2, -y+1/2'
'-z, x+1/2, y+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, -z+1/2, -x+1/2'
'y, -z+1/2, x+1/2'
'-y, z+1/2, x+1/2'
'y, z+1/2, -x+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'-y, x+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'-x, -z+1/2, y+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-x, z+1/2, -y+1/2'
'-z, -y+1/2, x+1/2'
'-z, y+1/2, -x+1/2'
'z, -y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, x, y+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, -z, x+1/2'
'-y+1/2, z, x+1/2'
'y+1/2, z, -x+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'-y+1/2, x, -z+1/2'
'y+1/2, -x, -z+1/2'
'-x+1/2, -z, y+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-x+1/2, z, -y+1/2'
'-z+1/2, -y, x+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, -y, -x+1/2'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-z+1/2, -x+1/2, -y'
'-z+1/2, x+1/2, y'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, -z+1/2, -x'
'y+1/2, -z+1/2, x'
'-y+1/2, z+1/2, x'
'y+1/2, z+1/2, -x'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'-y+1/2, x+1/2, -z'
'y+1/2, -x+1/2, -z'
'-x+1/2, -z+1/2, y'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'-x+1/2, z+1/2, -y'
'-z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, -x'
'z+1/2, y+1/2, x'

_cell_length_a                   13.017(6)
_cell_length_b                   13.017(6)
_cell_length_c                   13.017(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2205(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1663
_cell_measurement_temperature    400.00
_cell_measurement_theta_max      23.655
_cell_measurement_theta_min      5.195
_shelx_estimated_absorpt_T_max   0.807
_shelx_estimated_absorpt_T_min   0.766
_exptl_absorpt_coefficient_mu    1.873
_exptl_absorpt_correction_T_max  0.0949
_exptl_absorpt_correction_T_min  0.0460
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1284 before and 0.0841 after correction.
The Ratio of minimum to maximum transmission is 0.4847.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0668
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4152
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.340
_diffrn_reflns_theta_min         5.195
_diffrn_ambient_temperature      400.00
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 6000 area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                157
_reflns_number_total             161
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.239
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.225
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     10
_refine_ls_number_reflns         161
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0429
_refine_ls_restrained_S_all      1.225
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0939P)²+0.6933P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1422
_refine_ls_wR_factor_ref         0.1445
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H1B(0.166667) H1A(0.166667) H1C(0.166667)
3.a Idealised Me refined as rotating group:
 C1(H1B,H1A,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn01 Sn 0.500000 0.500000 0.500000 0.0904(8) Uani 1 48 d S T P . .
Cl02 Cl 0.500000 0.6868(3) 0.500000 0.1476(12) Uani 1 8 d S T P . .
N003 N 0.750000 0.750000 0.750000 0.094(3) Uani 1 24 d S T P . .
C1 C 0.8167(6) 0.8167(6) 0.8167(6) 0.204(6) Uani 1 6 d S T P . .
H1B H 0.776623 0.872517 0.843428 0.306 Uiso 0.1667 1 calc R U P A -1
H1A H 0.872517 0.843428 0.776623 0.306 Uiso 0.1667 1 calc R U P A -1
H1C H 0.843428 0.776623 0.872517 0.306 Uiso 0.1667 1 calc R U P A -1


_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 Cl02 2.432(3) . ?
Sn01 Cl02 2.432(4) 9 ?
Sn01 Cl02 2.432(3) 5 ?
Sn01 Cl02 2.432(4) 105_666 ?
Sn01 Cl02 2.432(3) 97_666 ?
Sn01 Cl02 2.432(3) 101_666 ?
N003 C1 1.503(14) 51_656 ?
N003 C1 1.503(15) . ?
N003 C1 1.503(14) 74_665 ?
N003 C1 1.503(14) 28_566 ?
C1 H1B 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1C 0.9600 . ?

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
Cl02 Sn01 Cl02 90.0 . 105_666 ?
Cl02 Sn01 Cl02 90.0 97_666 101_666 ?
Cl02 Sn01 Cl02 90.0 97_666 9 ?
Cl02 Sn01 Cl02 180.0 . 97_666 ?
Cl02 Sn01 Cl02 90.0 . 9 ?
Cl02 Sn01 Cl02 90.000(1) 105_666 97_666 ?
Cl02 Sn01 Cl02 90.0 105_666 101_666 ?
Cl02 Sn01 Cl02 90.0 . 5 ?
Cl02 Sn01 Cl02 180.0 5 101_666 ?
Cl02 Sn01 Cl02 90.0 105_666 5 ?
Cl02 Sn01 Cl02 180.0 105_666 9 ?
Cl02 Sn01 Cl02 90.0 97_666 5 ?
Cl02 Sn01 Cl02 90.0 101_666 9 ?
Cl02 Sn01 Cl02 90.0 . 101_666 ?
Cl02 Sn01 Cl02 90.0 5 9 ?
C1 N003 C1 109.471(1) 28_566 51_656 ?
C1 N003 C1 109.471(4) 51_656 . ?
C1 N003 C1 109.471(6) 28_566 . ?
C1 N003 C1 109.471(1) 28_566 74_665 ?
C1 N003 C1 109.471(3) 51_656 74_665 ?
C1 N003 C1 109.471(2) 74_665 . ?
N003 C1 H1B 109.5 . . ?
N003 C1 H1A 109.5 . . ?
N003 C1 H1C 109.5 . . ?
H1B C1 H1A 109.5 . . ?
H1B C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_tmhasncl400
_database_code_depnum_ccdc_archive 'CCDC 2357975'
loop_
_audit_author_name
_audit_author_address
'Zhuoer Cai'
;Southeast University
China
;
_audit_update_record             
;
2024-05-24 deposited with the CCDC.	2024-08-07 downloaded from the CCDC.
;
_audit_creation_date             2024-05-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 H12 Cl6 N O Sn, 0.5(C8 H24 N2 O2)'
_chemical_formula_sum            'C8 H24 Cl6 N2 O2 Sn'
_chemical_formula_weight         511.68
_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'
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'
O O 0.0106 0.0060 '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'

_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      hexagonal
_space_group_IT_number           186
_space_group_name_H-M_alt        'P 63 m c'
_space_group_name_Hall           'P 6c -2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, z+1/2'

_cell_length_a                   9.6998(9)
_cell_length_b                   9.6998(9)
_cell_length_c                   12.6019(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1026.8(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2890
_cell_measurement_temperature    400.00
_cell_measurement_theta_max      21.64
_cell_measurement_theta_min      4.85
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.024
_exptl_absorpt_correction_T_max  0.0452
_exptl_absorpt_correction_T_min  0.0158
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1169 before and 0.0742 after correction.
The Ratio of minimum to maximum transmission is 0.3496.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             508
_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  0.0567
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6536
_diffrn_reflns_point_group_measured_fraction_full 0.954
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         4.853
_diffrn_ambient_temperature      400.00
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 6000 area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.853
_reflns_Friedel_fraction_full    0.927
_reflns_Friedel_fraction_max     0.927
_reflns_number_gt                574
_reflns_number_total             691
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.139
_refine_diff_density_min         -0.077
_refine_diff_density_rms         0.012
_refine_ls_abs_structure_details 
;
 Flack x determined using 223 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_reflns         691
_refine_ls_number_restraints     163
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0481
_refine_ls_restrained_S_all      0.909
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1003P)²+0.0176P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1329
_refine_ls_wR_factor_ref         0.1453
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C2-N1 = C1-N1 = C3-N1
 1.5 with sigma of 0.01
 N1-C2 = N1-C3 = N1-C1
 1.5 with sigma of 0.01
 C2-C3
 2.46 with sigma of 0.01
 C2-C1
 2.46 with sigma of 0.01
 C1-C3
 2.46 with sigma of 0.01
 O1-N1
 1.441 with sigma of 0.01
 C1-O1
 2.43 with sigma of 0.1
 C2-O1
 2.43 with sigma of 0.1
 C3-O1
 2.43 with sigma of 0.1
 O1-C4
 1.442 with sigma of 0.1
 C4-C2
 2.8 with sigma of 0.1
 C3-C4
 2.8 with sigma of 0.1
 N2-C6 = N2-C5 = N2-C7
 1.5 with sigma of 0.01
 O2-N2
 1.441 with sigma of 0.01
 O2-C8
 1.5 with sigma of 0.01
 C7-C6
 2.461 with sigma of 0.01
 C6-C5
 2.461 with sigma of 0.01
 C7-C5
 2.461 with sigma of 0.01
 C6-O2
 2.38 with sigma of 0.01
 C5-O2
 2.38 with sigma of 0.01
 O2-C7
 2.38 with sigma of 0.01
 C8-C6
 2.77 with sigma of 0.1
 C8-C5
 2.77 with sigma of 0.1
 C8-N2
 2.43 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C2 \\sim C4 \\sim O1 \\sim N1 \\sim C3 \\sim C1: within 2A with sigma of 0.001
and sigma for terminal atoms of 0.002 within 2A
N2 \\sim O2 \\sim C5 \\sim C7 \\sim C6 \\sim C8: within 2A with sigma of 0.001
and sigma for terminal atoms of 0.002 within 2A
Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(N1) \\sim
Ueq, Uanis(C2) \\sim Ueq, Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C6) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(C5) \\sim
Ueq, Uanis(C7) \\sim Ueq, Uanis(C8) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Fixed Sof: C4(0.166667) H4A(0.166667) H4B(0.166667) H4C(0.166667)
 N1(0.166667) C3(0.166667) H3B(0.166667) H3A(0.166667) H3C(0.166667)
 O1(0.166667) C2(0.166667) H2A(0.166667) H2B(0.166667) H2C(0.166667)
 C1(0.166667) H1A(0.166667) H1B(0.166667) H1C(0.166667) N2(0.166667)
 O2(0.166667) C6(0.166667) H6A(0.166667) H6B(0.166667) H6C(0.166667)
 C8(0.166667) H8A(0.166667) H8B(0.166667) H8C(0.166667) C5(0.166667)
 H5A(0.166667) H5B(0.166667) H5C(0.166667) C7(0.166667) H7A(0.166667)
 H7B(0.166667) H7C(0.166667)
5.a Riding coordinates:
 C4(H4A,H4B,H4C), C3(H3B,H3A,H3C), C2(H2A,H2B,H2C), C1(H1A,H1B,H1C), C6(H6A,
 H6B,H6C), C8(H8A,H8B,H8C), C5(H5A,H5B,H5C), C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   difmap
_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 0.333333 -0.333333 0.5141(7) 0.128(5) Uani 1 6 d S T P . .
Cl02 Cl 0.4491(4) -0.1018(8) 0.6282(8) 0.179(5) Uani 1 2 d S T P . .
Cl03 Cl 0.2136(4) -0.2136(4) 0.4075(9) 0.197(6) Uani 1 2 d S T P . .
C4 C 0.507(12) 0.196(11) 0.604(8) 0.158(11) Uani 0.1667 1 d D U P A -1
H4A H 0.565204 0.219537 0.668892 0.237 Uiso 0.1667 1 d R U P A -1
H4B H 0.505364 0.106007 0.570192 0.237 Uiso 0.1667 1 d R U P A -1
H4C H 0.399784 0.171287 0.617782 0.237 Uiso 0.1667 1 d R U P A -1
N1 N 0.633(6) 0.317(9) 0.438(3) 0.158(10) Uani 0.1667 1 d D U P A -1
C3 C 0.480(9) 0.209(8) 0.383(8) 0.158(11) Uani 0.1667 1 d D U P A -1
H3B H 0.390760 0.202770 0.420136 0.237 Uiso 0.1667 1 d R U P A -1
H3A H 0.464700 0.103430 0.375026 0.237 Uiso 0.1667 1 d R U P A -1
H3C H 0.487180 0.253890 0.313656 0.237 Uiso 0.1667 1 d R U P A -1
O1 O 0.571(6) 0.314(6) 0.544(3) 0.158(10) Uani 0.1667 1 d D U P A -1
C2 C 0.738(10) 0.244(14) 0.441(6) 0.157(11) Uani 0.1667 1 d D U P A -1
H2A H 0.808539 0.284293 0.500671 0.236 Uiso 0.1667 1 d R U P A -1
H2B H 0.799268 0.268503 0.376711 0.236 Uiso 0.1667 1 d R U P A -1
H2C H 0.670968 0.131113 0.447311 0.236 Uiso 0.1667 1 d R U P A -1
C1 C 0.716(10) 0.477(9) 0.386(9) 0.158(11) Uani 0.1667 1 d D U P A -1
H1A H 0.731456 0.467055 0.311563 0.237 Uiso 0.1667 1 d R U P A -1
H1B H 0.818276 0.536525 0.419853 0.237 Uiso 0.1667 1 d R U P A -1
H1C H 0.656976 0.530585 0.395203 0.237 Uiso 0.1667 1 d R U P A -1
N2 N -0.051(9) 0.010(10) 0.341(3) 0.253(14) Uani 0.1667 1 d D U P B -2
O2 O -0.017(11) 0.062(11) 0.449(3) 0.253(14) Uani 0.1667 1 d D U P B -2
C6 C -0.198(12) -0.151(12) 0.338(7) 0.253(14) Uani 0.1667 1 d D U P B -2
H6A H -0.286493 -0.149611 0.305524 0.380 Uiso 0.1667 1 d R U P B -2
H6B H -0.228613 -0.198371 0.407553 0.380 Uiso 0.1667 1 d R U P B -2
H6C H -0.166453 -0.212661 0.295584 0.380 Uiso 0.1667 1 d R U P B -2
C8 C -0.01(2) -0.061(15) 0.520(7) 0.253(14) Uani 0.1667 1 d D U P B -2
H8A H -0.016612 -0.142946 0.475549 0.379 Uiso 0.1667 1 d R U P B -2
H8B H -0.094902 -0.108207 0.573109 0.379 Uiso 0.1667 1 d R U P B -2
H8C H 0.088448 -0.002106 0.552679 0.379 Uiso 0.1667 1 d R U P B -2
C5 C 0.088(12) 0.003(16) 0.295(7) 0.253(14) Uani 0.1667 1 d D U P B -2
H5A H 0.129312 0.076582 0.236828 0.380 Uiso 0.1667 1 d R U P B -2
H5B H 0.066142 -0.099848 0.272508 0.380 Uiso 0.1667 1 d R U P B -2
H5C H 0.164002 0.040242 0.351858 0.380 Uiso 0.1667 1 d R U P B -2
C7 C -0.079(16) 0.128(14) 0.281(7) 0.253(14) Uani 0.1667 1 d D U P B -2
H7A H 0.017165 0.227508 0.271808 0.380 Uiso 0.1667 1 d R U P B -2
H7B H -0.154935 0.144148 0.319868 0.380 Uiso 0.1667 1 d R U P B -2
H7C H -0.122755 0.083238 0.212608 0.380 Uiso 0.1667 1 d R U P B -2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn01 Cl02 2.419(6) . ?
Sn01 Cl02 2.419(6) 2_545 ?
Sn01 Cl02 2.419(6) 3_655 ?
Sn01 Cl03 2.419(6) 2_545 ?
Sn01 Cl03 2.419(6) 3_655 ?
Sn01 Cl03 2.419(6) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C4 O1 1.24(9) . ?
N1 C3 1.501(12) . ?
N1 O1 1.451(16) . ?
N1 C2 1.498(12) . ?
N1 C1 1.497(12) . ?
C3 H3B 0.9600 . ?
C3 H3A 0.9599 . ?
C3 H3C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C1 H1A 0.9601 . ?
C1 H1B 0.9601 . ?
C1 H1C 0.9599 . ?
N2 O2 1.435(15) . ?
N2 C6 1.500(15) . ?
N2 C5 1.493(15) . ?
N2 C7 1.503(15) . ?
O2 C8 1.495(16) . ?
C6 H6A 0.9601 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9599 . ?
C8 H8A 0.9601 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9599 . ?
C7 H7A 0.9599 . ?
C7 H7B 0.9601 . ?
C7 H7C 0.9601 . ?

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
Cl02 Sn01 Cl02 88.3(3) . 2_545 ?
Cl02 Sn01 Cl02 88.3(3) . 3_655 ?
Cl02 Sn01 Cl02 88.3(3) 2_545 3_655 ?
Cl02 Sn01 Cl03 89.74(18) 2_545 2_545 ?
Cl02 Sn01 Cl03 89.75(18) 3_655 3_655 ?
Cl02 Sn01 Cl03 89.74(18) . 3_655 ?
Cl02 Sn01 Cl03 89.75(18) 3_655 2_545 ?
Cl02 Sn01 Cl03 89.74(18) . . ?
Cl02 Sn01 Cl03 177.3(3) 2_545 3_655 ?
Cl02 Sn01 Cl03 89.74(18) 2_545 . ?
Cl02 Sn01 Cl03 177.3(3) 3_655 . ?
Cl02 Sn01 Cl03 177.3(3) . 2_545 ?
Cl03 Sn01 Cl03 92.2(3) . 3_655 ?
Cl03 Sn01 Cl03 92.2(3) 2_545 3_655 ?
Cl03 Sn01 Cl03 92.2(3) . 2_545 ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O1 C4 H4A 109.5 . . ?
O1 C4 H4B 110.0 . . ?
O1 C4 H4C 109.0 . . ?
O1 N1 C3 99(5) . . ?
O1 N1 C2 110(4) . . ?
O1 N1 C1 115(6) . . ?
C2 N1 C3 110.5(14) . . ?
C1 N1 C3 110.6(14) . . ?
C1 N1 C2 110.7(14) . . ?
N1 C3 H3B 111.0 . . ?
N1 C3 H3A 111.1 . . ?
N1 C3 H3C 106.3 . . ?
H3B C3 H3A 109.5 . . ?
H3B C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
C4 O1 N1 126(6) . . ?
N1 C2 H2A 109.9 . . ?
N1 C2 H2B 110.5 . . ?
N1 C2 H2C 107.9 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C1 H1A 111.1 . . ?
N1 C1 H1B 106.8 . . ?
N1 C1 H1C 110.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O2 N2 C6 108.6(14) . . ?
O2 N2 C5 109.0(14) . . ?
O2 N2 C7 108.1(14) . . ?
C6 N2 C7 110.0(13) . . ?
C5 N2 C6 110.7(14) . . ?
C5 N2 C7 110.4(14) . . ?
N2 O2 C8 112.2(17) . . ?
N2 C6 H6A 112.5 . . ?
N2 C6 H6B 112.6 . . ?
N2 C6 H6C 103.2 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O2 C8 H8A 108.4 . . ?
O2 C8 H8B 117.5 . . ?
O2 C8 H8C 102.2 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C5 H5A 108.7 . . ?
N2 C5 H5B 115.5 . . ?
N2 C5 H5C 104.1 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C7 H7A 111.7 . . ?
N2 C7 H7B 108.3 . . ?
N2 C7 H7C 108.4 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 N1 O1 C4 66(10) . . . . ?
C2 N1 O1 C4 -49(10) . . . . ?
C1 N1 O1 C4 -176(9) . . . . ?
C6 N2 O2 C8 51(10) . . . . ?
C5 N2 O2 C8 -70(10) . . . . ?
C7 N2 O2 C8 170(10) . . . . ?

_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_tmhasncl363
_database_code_depnum_ccdc_archive 'CCDC 2357974'
loop_
_audit_author_name
_audit_author_address
'Zhuoer Cai'
;Southeast University
China
;
_audit_update_record             
;
2024-05-24 deposited with the CCDC.	2024-08-07 downloaded from the CCDC.
;
_audit_creation_date             2024-05-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl6 Sn, 2(C4 H12 N O)'
_chemical_formula_sum            'C8 H24 Cl6 N2 O2 Sn'
_chemical_formula_weight         511.68
_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'
O O 0.0106 0.0060 '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'

_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      orthorhombic
_space_group_IT_number           64
_space_group_name_H-M_alt        'C m c e'
_space_group_name_Hall           '-C 2bc 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'x+1/2, -y, z-1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   14.3092(14)
_cell_length_b                   10.9809(14)
_cell_length_c                   13.6510(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2145.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2458
_cell_measurement_temperature    363.00
_cell_measurement_theta_max      23.459
_cell_measurement_theta_min      3.711
_shelx_estimated_absorpt_T_max   0.876
_shelx_estimated_absorpt_T_min   0.815
_exptl_absorpt_coefficient_mu    1.937
_exptl_absorpt_correction_T_max  0.0195
_exptl_absorpt_correction_T_min  0.0049
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1446 before and 0.0914 after correction.
The Ratio of minimum to maximum transmission is 0.2513.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7797
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.379
_diffrn_reflns_theta_min         3.711
_diffrn_ambient_temperature      363.00
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 6000 area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                781
_reflns_number_total             1136
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_reflns         1136
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0422
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0738P)²+1.6585P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1263
_refine_ls_wR_factor_ref         0.1442
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N1-C3 = N1-C1 = N1-C2
 1.486 with sigma of 0.001
 C2-C1 = C3-C1 = C3-C2
 2.448 with sigma of 0.01
 O1-C3
 2.41 with sigma of 0.01
 O1-C1
 2.41 with sigma of 0.01
 O1-C2
 2.41 with sigma of 0.01
 O1-N1
 1.442 with sigma of 0.01
 O1-C4
 1.447 with sigma of 0.01
 C4-N1
 2.425 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C1 \\sim N1 \\sim O1 \\sim C2 \\sim C3 \\sim C4: within 2A with sigma of 0.001
and sigma for terminal atoms of 0.002 within 2A
4. Rigid body (RIGU) restrains
 C1, N1, O1, C2, C3, C4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Fixed Sof: N1(0.5) C3(0.5) H3A(0.5) H3B(0.5) H3C(0.5) C1(0.5) H1A(0.5)
 H1B(0.5) H1C(0.5) O1(0.5) C4(0.5) H4A(0.5) H4B(0.5) H4C(0.5) C2(0.5) H2A(0.5)
 H2B(0.5) H2C(0.5)
6.a Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C1(H1A,H1B,H1C), C4(H4A,H4B,H4C), C2(H2A,H2B,H2C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn01 Sn 0.500000 0.500000 0.500000 0.0977(4) Uani 1 4 d S T P . .
Cl02 Cl 0.500000 0.2817(2) 0.52539(17) 0.1280(7) Uani 1 2 d S T P . .
Cl03 Cl 0.33069(15) 0.500000 0.500000 0.1252(7) Uani 1 2 d S T P . .
Cl04 Cl 0.500000 0.4679(2) 0.32409(16) 0.1254(7) Uani 1 2 d S T P . .
N1 N 0.2659(5) 0.2375(5) 0.2563(5) 0.1286(15) Uani 0.5 1 d D U P A -1
C3 C 0.2058(7) 0.3316(7) 0.3028(8) 0.1297(18) Uani 0.5 1 d D U P A -1
H3A H 0.195195 0.396811 0.257353 0.195 Uiso 0.5 1 calc R U P A -1
H3B H 0.236398 0.362806 0.360186 0.195 Uiso 0.5 1 calc R U P A -1
H3C H 0.147084 0.295934 0.321072 0.195 Uiso 0.5 1 calc R U P A -1
C1 C 0.3166(7) 0.2878(8) 0.1703(7) 0.1292(18) Uani 0.5 1 d D U P A -1
H1A H 0.362068 0.229767 0.148101 0.194 Uiso 0.5 1 calc R U P A -1
H1B H 0.347515 0.361958 0.188699 0.194 Uiso 0.5 1 calc R U P A -1
H1C H 0.272958 0.304238 0.118523 0.194 Uiso 0.5 1 calc R U P A -1
O1 O 0.2135(5) 0.1344(5) 0.2211(5) 0.1293(15) Uani 0.5 1 d D U P A -1
C4 C 0.1435(8) 0.1547(11) 0.1520(9) 0.1316(18) Uani 0.5 1 d D U P A -1
H4A H 0.170670 0.188137 0.093561 0.197 Uiso 0.5 1 calc R U P A -1
H4B H 0.098574 0.210929 0.178065 0.197 Uiso 0.5 1 calc R U P A -1
H4C H 0.113195 0.079096 0.136745 0.197 Uiso 0.5 1 calc R U P A -1
C2 C 0.3357(7) 0.1917(9) 0.3280(7) 0.1307(18) Uani 0.5 1 d D U P A -1
H2A H 0.305420 0.138878 0.374167 0.196 Uiso 0.5 1 calc R U P A -1
H2B H 0.363150 0.259290 0.362140 0.196 Uiso 0.5 1 calc R U P A -1
H2C H 0.383627 0.147473 0.294042 0.196 Uiso 0.5 1 calc R U P A -1


_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 Cl02 2.422(2) 9_666 ?
Sn01 Cl02 2.422(2) . ?
Sn01 Cl03 2.423(2) . ?
Sn01 Cl03 2.423(2) 9_666 ?
Sn01 Cl04 2.427(2) . ?
Sn01 Cl04 2.427(2) 9_666 ?
N1 C3 1.4863(10) . ?
N1 C1 1.4868(10) . ?
N1 O1 1.440(6) . ?
N1 C2 1.4867(10) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
O1 C4 1.394(7) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?

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
Cl02 Sn01 Cl02 180.0 9_666 . ?
Cl02 Sn01 Cl03 90.0 . 9_666 ?
Cl02 Sn01 Cl03 90.0 . . ?
Cl02 Sn01 Cl03 90.0 9_666 9_666 ?
Cl02 Sn01 Cl03 90.0 9_666 . ?
Cl02 Sn01 Cl04 90.13(7) 9_666 . ?
Cl02 Sn01 Cl04 90.13(7) . 9_666 ?
Cl02 Sn01 Cl04 89.87(7) . . ?
Cl02 Sn01 Cl04 89.87(7) 9_666 9_666 ?
Cl03 Sn01 Cl03 180.0 9_666 . ?
Cl03 Sn01 Cl04 90.0 9_666 . ?
Cl03 Sn01 Cl04 90.0 . . ?
Cl03 Sn01 Cl04 90.0 9_666 9_666 ?
Cl03 Sn01 Cl04 90.0 . 9_666 ?
Cl04 Sn01 Cl04 180.0 . 9_666 ?
C3 N1 C1 111.2(5) . . ?
C3 N1 C2 110.0(6) . . ?
O1 N1 C3 112.9(6) . . ?
O1 N1 C1 106.4(5) . . ?
O1 N1 C2 107.6(5) . . ?
C2 N1 C1 108.5(6) . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 O1 N1 118.3(6) . . ?
O1 C4 H4A 109.5 . . ?
O1 C4 H4B 109.5 . . ?
O1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 N1 O1 C4 58.8(10) . . . . ?
C1 N1 O1 C4 -63.5(9) . . . . ?
C2 N1 O1 C4 -179.7(10) . . . . ?

_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_tmasncl300
_database_code_depnum_ccdc_archive 'CCDC 2361546'
loop_
_audit_author_name
_audit_author_address
'Zhuoer Cai'
;Southeast University
China
;
_audit_update_record             
;
2024-06-08 deposited with the CCDC.	2024-08-07 downloaded from the CCDC.
;
_audit_creation_date             2024-06-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl6 Sn, 2(C4 H12 N)'
_chemical_formula_sum            'C8 H24 Cl6 N2 Sn'
_chemical_formula_weight         479.68
_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'
Sn Sn -0.6537 1.4246 '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           228
_space_group_name_H-M_alt        'F d -3 c'
_space_group_name_Hall           '-F 4cvw 2vw 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/4, -y+3/4, z+1/2'
'-x+3/4, y+1/2, -z+1/4'
'x+1/2, -y+1/4, -z+3/4'
'z, x, y'
'z+1/2, -x+1/4, -y+3/4'
'-z+1/4, -x+3/4, y+1/2'
'-z+3/4, x+1/2, -y+1/4'
'y, z, x'
'-y+3/4, z+1/2, -x+1/4'
'y+1/2, -z+1/4, -x+3/4'
'-y+1/4, -z+3/4, x+1/2'
'y+3/4, x+1/4, -z'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/4, -x, z+3/4'
'-y, x+3/4, z+1/4'
'x+3/4, z+1/4, -y'
'-x, z+3/4, y+1/4'
'-x+1/2, -z+1/2, -y+1/2'
'x+1/4, -z, y+3/4'
'z+3/4, y+1/4, -x'
'z+1/4, -y, x+3/4'
'-z, y+3/4, x+1/4'
'-z+1/2, -y+1/2, -x+1/2'
'x, y+1/2, z+1/2'
'-x+1/4, -y+5/4, z+1'
'-x+3/4, y+1, -z+3/4'
'x+1/2, -y+3/4, -z+5/4'
'z, x+1/2, y+1/2'
'z+1/2, -x+3/4, -y+5/4'
'-z+1/4, -x+5/4, y+1'
'-z+3/4, x+1, -y+3/4'
'y, z+1/2, x+1/2'
'-y+3/4, z+1, -x+3/4'
'y+1/2, -z+3/4, -x+5/4'
'-y+1/4, -z+5/4, x+1'
'y+3/4, x+3/4, -z+1/2'
'-y+1/2, -x+1, -z+1'
'y+1/4, -x+1/2, z+5/4'
'-y, x+5/4, z+3/4'
'x+3/4, z+3/4, -y+1/2'
'-x, z+5/4, y+3/4'
'-x+1/2, -z+1, -y+1'
'x+1/4, -z+1/2, y+5/4'
'z+3/4, y+3/4, -x+1/2'
'z+1/4, -y+1/2, x+5/4'
'-z, y+5/4, x+3/4'
'-z+1/2, -y+1, -x+1'
'x+1/2, y, z+1/2'
'-x+3/4, -y+3/4, z+1'
'-x+5/4, y+1/2, -z+3/4'
'x+1, -y+1/4, -z+5/4'
'z+1/2, x, y+1/2'
'z+1, -x+1/4, -y+5/4'
'-z+3/4, -x+3/4, y+1'
'-z+5/4, x+1/2, -y+3/4'
'y+1/2, z, x+1/2'
'-y+5/4, z+1/2, -x+3/4'
'y+1, -z+1/4, -x+5/4'
'-y+3/4, -z+3/4, x+1'
'y+5/4, x+1/4, -z+1/2'
'-y+1, -x+1/2, -z+1'
'y+3/4, -x, z+5/4'
'-y+1/2, x+3/4, z+3/4'
'x+5/4, z+1/4, -y+1/2'
'-x+1/2, z+3/4, y+3/4'
'-x+1, -z+1/2, -y+1'
'x+3/4, -z, y+5/4'
'z+5/4, y+1/4, -x+1/2'
'z+3/4, -y, x+5/4'
'-z+1/2, y+3/4, x+3/4'
'-z+1, -y+1/2, -x+1'
'x+1/2, y+1/2, z'
'-x+3/4, -y+5/4, z+1/2'
'-x+5/4, y+1, -z+1/4'
'x+1, -y+3/4, -z+3/4'
'z+1/2, x+1/2, y'
'z+1, -x+3/4, -y+3/4'
'-z+3/4, -x+5/4, y+1/2'
'-z+5/4, x+1, -y+1/4'
'y+1/2, z+1/2, x'
'-y+5/4, z+1, -x+1/4'
'y+1, -z+3/4, -x+3/4'
'-y+3/4, -z+5/4, x+1/2'
'y+5/4, x+3/4, -z'
'-y+1, -x+1, -z+1/2'
'y+3/4, -x+1/2, z+3/4'
'-y+1/2, x+5/4, z+1/4'
'x+5/4, z+3/4, -y'
'-x+1/2, z+5/4, y+1/4'
'-x+1, -z+1, -y+1/2'
'x+3/4, -z+1/2, y+3/4'
'z+5/4, y+3/4, -x'
'z+3/4, -y+1/2, x+3/4'
'-z+1/2, y+5/4, x+1/4'
'-z+1, -y+1, -x+1/2'
'-x, -y, -z'
'x-1/4, y-3/4, -z-1/2'
'x-3/4, -y-1/2, z-1/4'
'-x-1/2, y-1/4, z-3/4'
'-z, -x, -y'
'-z-1/2, x-1/4, y-3/4'
'z-1/4, x-3/4, -y-1/2'
'z-3/4, -x-1/2, y-1/4'
'-y, -z, -x'
'y-3/4, -z-1/2, x-1/4'
'-y-1/2, z-1/4, x-3/4'
'y-1/4, z-3/4, -x-1/2'
'-y-3/4, -x-1/4, z'
'y-1/2, x-1/2, z-1/2'
'-y-1/4, x, -z-3/4'
'y, -x-3/4, -z-1/4'
'-x-3/4, -z-1/4, y'
'x, -z-3/4, -y-1/4'
'x-1/2, z-1/2, y-1/2'
'-x-1/4, z, -y-3/4'
'-z-3/4, -y-1/4, x'
'-z-1/4, y, -x-3/4'
'z, -y-3/4, -x-1/4'
'z-1/2, y-1/2, x-1/2'
'-x, -y+1/2, -z+1/2'
'x-1/4, y-1/4, -z'
'x-3/4, -y, z+1/4'
'-x-1/2, y+1/4, z-1/4'
'-z, -x+1/2, -y+1/2'
'-z-1/2, x+1/4, y-1/4'
'z-1/4, x-1/4, -y'
'z-3/4, -x, y+1/4'
'-y, -z+1/2, -x+1/2'
'y-3/4, -z, x+1/4'
'-y-1/2, z+1/4, x-1/4'
'y-1/4, z-1/4, -x'
'-y-3/4, -x+1/4, z+1/2'
'y-1/2, x, z'
'-y-1/4, x+1/2, -z-1/4'
'y, -x-1/4, -z+1/4'
'-x-3/4, -z+1/4, y+1/2'
'x, -z-1/4, -y+1/4'
'x-1/2, z, y'
'-x-1/4, z+1/2, -y-1/4'
'-z-3/4, -y+1/4, x+1/2'
'-z-1/4, y+1/2, -x-1/4'
'z, -y-1/4, -x+1/4'
'z-1/2, y, x'
'-x+1/2, -y, -z+1/2'
'x+1/4, y-3/4, -z'
'x-1/4, -y-1/2, z+1/4'
'-x, y-1/4, z-1/4'
'-z+1/2, -x, -y+1/2'
'-z, x-1/4, y-1/4'
'z+1/4, x-3/4, -y'
'z-1/4, -x-1/2, y+1/4'
'-y+1/2, -z, -x+1/2'
'y-1/4, -z-1/2, x+1/4'
'-y, z-1/4, x-1/4'
'y+1/4, z-3/4, -x'
'-y-1/4, -x-1/4, z+1/2'
'y, x-1/2, z'
'-y+1/4, x, -z-1/4'
'y+1/2, -x-3/4, -z+1/4'
'-x-1/4, -z-1/4, y+1/2'
'x+1/2, -z-3/4, -y+1/4'
'x, z-1/2, y'
'-x+1/4, z, -y-1/4'
'-z-1/4, -y-1/4, x+1/2'
'-z+1/4, y, -x-1/4'
'z+1/2, -y-3/4, -x+1/4'
'z, y-1/2, x'
'-x+1/2, -y+1/2, -z'
'x+1/4, y-1/4, -z-1/2'
'x-1/4, -y, z-1/4'
'-x, y+1/4, z-3/4'
'-z+1/2, -x+1/2, -y'
'-z, x+1/4, y-3/4'
'z+1/4, x-1/4, -y-1/2'
'z-1/4, -x, y-1/4'
'-y+1/2, -z+1/2, -x'
'y-1/4, -z, x-1/4'
'-y, z+1/4, x-3/4'
'y+1/4, z-1/4, -x-1/2'
'-y-1/4, -x+1/4, z'
'y, x, z-1/2'
'-y+1/4, x+1/2, -z-3/4'
'y+1/2, -x-1/4, -z-1/4'
'-x-1/4, -z+1/4, y'
'x+1/2, -z-1/4, -y-1/4'
'x, z, y-1/2'
'-x+1/4, z+1/2, -y-3/4'
'-z-1/4, -y+1/4, x'
'-z+1/4, y+1/2, -x-3/4'
'z+1/2, -y-1/4, -x-1/4'
'z, y, x-1/2'

_cell_length_a                   25.724(4)
_cell_length_b                   25.724(4)
_cell_length_c                   25.724(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     17023(8)
_cell_formula_units_Z            32
_cell_measurement_reflns_used    4182
_cell_measurement_temperature    300.00
_cell_measurement_theta_max      26.228
_cell_measurement_theta_min      4.686
_shelx_estimated_absorpt_T_max   0.800
_shelx_estimated_absorpt_T_min   0.759
_exptl_absorpt_coefficient_mu    1.941
_exptl_absorpt_correction_T_max  0.0932
_exptl_absorpt_correction_T_min  0.0516
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1295 before and 0.0730 after correction.
The Ratio of minimum to maximum transmission is 0.5536.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             7616
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0906
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            22802
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.401
_diffrn_reflns_theta_min         2.239
_diffrn_ambient_temperature      300.00
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 6000 area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                505
_reflns_number_total             732
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_reflns         732
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0316
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0300P)²+36.1438P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0742
_refine_ls_wR_factor_ref         0.0897
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H6A(0.333333) H6B(0.333333) H6C(0.333333)
3.a Idealised Me refined as rotating group:
 C005(H00A,H00B,H00C), C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn01 Sn 0.750000 0.500000 0.250000 0.0569(2) Uani 1 6 d S T P . .
Cl02 Cl 0.65664(4) 0.49055(3) 0.24052(3) 0.0795(3) Uani 1 1 d . . . . .
N5 N 0.625000 0.375000 0.125000 0.0595(12) Uani 1 4 d S T P . .
N004 N 0.625000 0.625000 0.125000 0.067(2) Uani 1 12 d S T P . .
C005 C 0.66895(13) 0.40839(13) 0.10747(13) 0.0930(11) Uani 1 1 d . . . . .
H00A H 0.657576 0.430204 0.079410 0.140 Uiso 1 1 calc R U . . .
H00B H 0.697090 0.386814 0.095836 0.140 Uiso 1 1 calc R U . . .
H00C H 0.680506 0.429663 0.135871 0.140 Uiso 1 1 calc R U . . .
C6 C 0.59303(16) 0.65697(16) 0.09303(16) 0.210(4) Uani 1 3 d S T P . .
H6A H 0.591607 0.642651 0.058599 0.315 Uiso 0.3333 1 calc R U P A -1
H6B H 0.607349 0.691401 0.091607 0.315 Uiso 0.3333 1 calc R U P A -1
H6C H 0.558599 0.658393 0.107349 0.315 Uiso 0.3333 1 calc R U P A -1


_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 Cl02 2.4262(10) . ?
Sn01 Cl02 2.4262(10) 12_654 ?
Sn01 Cl02 2.4262(10) 6_565 ?
Sn01 Cl02 2.4262(10) 145_665 ?
Sn01 Cl02 2.4262(10) 150_655 ?
Sn01 Cl02 2.4262(10) 156_566 ?
N5 C005 1.490(4) . ?
N5 C005 1.490(4) 165_664 ?
N5 C005 1.490(4) 191_566 ?
N5 C005 1.490(4) 75_545 ?
N004 C6 1.424(7) 75_545 ?
N004 C6 1.424(7) 26_654 ?
N004 C6 1.424(7) . ?
N004 C6 1.424(7) 52_464 ?
C005 H00A 0.9600 . ?
C005 H00B 0.9600 . ?
C005 H00C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?

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
Cl02 Sn01 Cl02 180.0 . 145_665 ?
Cl02 Sn01 Cl02 90.56(2) 150_655 156_566 ?
Cl02 Sn01 Cl02 90.56(2) 6_565 12_654 ?
Cl02 Sn01 Cl02 89.44(2) . 150_655 ?
Cl02 Sn01 Cl02 89.44(2) 145_665 12_654 ?
Cl02 Sn01 Cl02 90.56(2) 145_665 150_655 ?
Cl02 Sn01 Cl02 90.56(2) 145_665 156_566 ?
Cl02 Sn01 Cl02 90.56(2) . 6_565 ?
Cl02 Sn01 Cl02 90.57(2) . 12_654 ?
Cl02 Sn01 Cl02 89.44(2) 145_665 6_565 ?
Cl02 Sn01 Cl02 89.44(2) 150_655 12_654 ?
Cl02 Sn01 Cl02 180.00(4) 150_655 6_565 ?
Cl02 Sn01 Cl02 180.0 156_566 12_654 ?
Cl02 Sn01 Cl02 89.43(2) . 156_566 ?
Cl02 Sn01 Cl02 89.44(2) 6_565 156_566 ?
C005 N5 C005 109.41(12) . 191_566 ?
C005 N5 C005 109.41(12) 165_664 75_545 ?
C005 N5 C005 109.6(2) . 75_545 ?
C005 N5 C005 109.41(12) . 165_664 ?
C005 N5 C005 109.6(2) 191_566 165_664 ?
C005 N5 C005 109.41(12) 191_566 75_545 ?
C6 N004 C6 109.5 75_545 52_464 ?
C6 N004 C6 109.5 26_654 . ?
C6 N004 C6 109.5 75_545 . ?
C6 N004 C6 109.471(3) 75_545 26_654 ?
C6 N004 C6 109.5 52_464 26_654 ?
C6 N004 C6 109.471(1) 52_464 . ?
N5 C005 H00A 109.5 . . ?
N5 C005 H00B 109.5 . . ?
N5 C005 H00C 109.5 . . ?
H00A C005 H00B 109.5 . . ?
H00A C005 H00C 109.5 . . ?
H00B C005 H00C 109.5 . . ?
N004 C6 H6A 109.5 . . ?
N004 C6 H6B 109.5 . . ?
N004 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
