# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# 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_[NBA]2SnCl6_173K
_database_code_depnum_ccdc_archive 'CCDC 2405129'
loop_
_audit_author_name
_audit_author_address
'Zhangtian Xia'
;Nanchang University
China
;
_audit_update_record             
;
2024-11-25 deposited with the CCDC.	2025-02-11 downloaded from the CCDC.
;
_audit_creation_date             2024-11-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_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          ?
_chemical_oxdiff_formula         'C H N Cl Sn'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.1876(2)
_cell_length_b                   12.1044(3)
_cell_length_c                   21.6094(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.298(2)
_cell_angle_gamma                90
_cell_volume                     1878.54(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8473
_cell_measurement_temperature    172.96(10)
_cell_measurement_theta_max      72.4770
_cell_measurement_theta_min      4.0430
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    18.551
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74094
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.129a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_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  ?
_diffrn_reflns_av_unetI/netI     0.0177
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            6168
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.989
_diffrn_reflns_theta_min         4.095
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      172.96(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -104.00 -45.00   0.50    0.19    --  -60.72 -15.00-150.00  118
  2  ω    -78.00 -43.00   0.50    0.19    --  -60.72 -15.00 -90.00   70
  3  ω    -94.00 -43.00   0.50    0.19    --  -60.72 -15.00 -30.00  102
  4  ω   -117.00 -60.00   0.50    0.19    --  -74.13 -15.00-150.00  114
  5  ω   -121.00 -69.00   0.50    0.19    --  -75.50 -15.00 -30.00  104
  6  ω    -97.00 -67.00   0.50    0.19    --  -60.72 -15.00 120.00   60
  7  ω   -119.00 -66.00   0.50    0.19    --  -75.50 -15.00 120.00  106
  8  ω   -103.00 -47.00   0.50    0.19    --  -60.72 -15.00 150.00  112
  9  ω   -106.00 -36.00   0.50    0.19    --  -79.20 136.00 156.64  140
 10  ω    -98.00 -35.00   0.50    0.19    --  -75.50 125.00 -60.00  126
 11  ω    -83.00 -40.00   0.50    0.19    --  -75.50 103.00 -72.00   86
 12  ω    -84.00 -59.00   0.50    0.19    --  -74.13 103.00 -72.00   50
 13  ω    -70.00 -45.00   0.50    0.19    --  -60.72 103.00 -72.00   50
 14  ω    -96.00 -41.00   0.50    0.19    --  -79.20 118.00-130.62  110
 15  ω   -101.00 -74.00   0.50    0.19    --  -79.20 127.00-162.14   54
 16  ω     43.00  80.00   0.50    0.19    --   75.18-103.00-173.00   74
 17  ω     34.00  82.00   0.50    0.19    --   75.18-125.00-180.00   96
 18  ω     23.00  54.00   0.50    0.19    --   60.54-103.00-173.00   62
 19  ω     36.00  93.00   0.50    0.19    --   75.18-125.00 -90.00  114
 20  ω     36.00  61.00   0.50    0.19    --   75.18-125.00 -60.00   50
 21  ω     25.00  84.00   0.50    0.19    --   60.54-125.00   0.00  118
 22  ω     94.00 120.00   0.50    0.19    --   75.18  15.00   0.00   52
 23  ω     87.00 121.00   0.50    0.19    --   75.18  15.00  90.00   68
 24  ω     60.00  86.00   0.50    0.19    --   75.18  15.00  90.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0956574000
_diffrn_orient_matrix_UB_12      0.0668126000
_diffrn_orient_matrix_UB_13      0.0503976000
_diffrn_orient_matrix_UB_21      0.1148450000
_diffrn_orient_matrix_UB_22      0.1025449000
_diffrn_orient_matrix_UB_23      -0.0165285000
_diffrn_orient_matrix_UB_31      -0.1539229000
_diffrn_orient_matrix_UB_32      0.0350810000
_diffrn_orient_matrix_UB_33      -0.0477416000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5416
_reflns_number_total             6168
_reflns_special_details          
;
 _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       'CrysAlisPro 1.171.43.129a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.129a 64-bit (release 29-06-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.129a (Rigaku OD, 2024)'
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.971
_refine_diff_density_min         -1.284
_refine_diff_density_rms         0.178
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         6168
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0506
_refine_ls_restrained_S_all      1.091
_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)+(0.1354P)²+2.6805P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1733
_refine_ls_wR_factor_ref         0.1876
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5292(19)
 0.4708(19)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C6(H6a,H6b), C7(H7a,H7b), C8(H8a,H8b), C2(H2d,H2e), C3(H3a,H3b), C4(H4a,H4b)
3.b Idealised Me refined as rotating group:
 N2(H2a,H2b,H2c), C5(H5a,H5b,H5c), N1(H1a,H1b,H1c), C1(H1d,H1e,H1f)
;
_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
Sn1 Sn 0.74519(5) 0.25243(3) 0.48878(2) 0.0217(2) Uani 1 1 d . . . . .
Cl1 Cl 0.9854(2) 0.35416(13) 0.54736(8) 0.0280(4) Uani 1 1 d . . . . .
Cl2 Cl 0.9858(2) 0.16828(14) 0.42935(8) 0.0303(4) Uani 1 1 d . . . . .
Cl3 Cl 0.5031(2) 0.15098(14) 0.43212(8) 0.0293(4) Uani 1 1 d . . . . .
Cl4 Cl 0.5067(2) 0.33517(14) 0.55045(8) 0.0309(4) Uani 1 1 d . . . . .
Cl5 Cl 0.7169(2) 0.40347(13) 0.41581(8) 0.0320(4) Uani 1 1 d . . . . .
Cl6 Cl 0.7754(2) 0.09991(13) 0.56181(8) 0.0312(4) Uani 1 1 d . . . . .
N2 N 0.2469(9) 0.5926(5) 0.9358(3) 0.0314(13) Uani 1 1 d . . . . .
H2A H 0.372548 0.591282 0.942947 0.038 Uiso 1 1 calc R U . . .
H2B H 0.195178 0.532580 0.953728 0.038 Uiso 1 1 calc R U . . .
H2C H 0.199464 0.655289 0.952237 0.038 Uiso 1 1 calc R U . . .
C5 C 0.3302(17) 0.7813(9) 0.7346(5) 0.074(3) Uani 1 1 d . . . . .
H5A H 0.283522 0.785998 0.691494 0.111 Uiso 1 1 calc R U . . .
H5B H 0.465097 0.769032 0.735779 0.111 Uiso 1 1 calc R U . . .
H5C H 0.303130 0.850508 0.756069 0.111 Uiso 1 1 calc R U . . .
C6 C 0.2360(15) 0.6863(8) 0.7665(4) 0.055(2) Uani 1 1 d . . . . .
H6A H 0.269268 0.616062 0.746248 0.067 Uiso 1 1 calc R U . . .
H6B H 0.099231 0.695441 0.762000 0.067 Uiso 1 1 calc R U . . .
C7 C 0.2939(11) 0.6812(7) 0.8346(3) 0.0406(18) Uani 1 1 d . . . . .
H7A H 0.430634 0.671870 0.838686 0.049 Uiso 1 1 calc R U . . .
H7B H 0.262374 0.752288 0.854318 0.049 Uiso 1 1 calc R U . . .
C8 C 0.2039(12) 0.5904(6) 0.8681(3) 0.0369(18) Uani 1 1 d . . . . .
H8A H 0.245458 0.518943 0.851153 0.044 Uiso 1 1 calc R U . . .
H8B H 0.067362 0.595437 0.860604 0.044 Uiso 1 1 calc R U . . .
N1 N 0.7560(9) 0.5861(5) 0.5760(3) 0.0303(13) Uani 1 1 d . . . . .
H1A H 0.805962 0.643955 0.555456 0.036 Uiso 1 1 calc R U . . .
H1B H 0.631330 0.582877 0.566911 0.036 Uiso 1 1 calc R U . . .
H1C H 0.810447 0.522152 0.563987 0.036 Uiso 1 1 calc R U . . .
C1 C 0.6727(15) 0.4279(9) 0.7853(4) 0.065(3) Uani 1 1 d . . . . .
H1D H 0.721218 0.356188 0.772384 0.098 Uiso 1 1 calc R U . . .
H1E H 0.537199 0.429266 0.778211 0.098 Uiso 1 1 calc R U . . .
H1F H 0.703314 0.439210 0.829473 0.098 Uiso 1 1 calc R U . . .
C2 C 0.7582(14) 0.5173(8) 0.7488(3) 0.054(2) Uani 1 1 d . . . . .
H2D H 0.894899 0.515711 0.756453 0.065 Uiso 1 1 calc R U . . .
H2E H 0.712232 0.589556 0.763208 0.065 Uiso 1 1 calc R U . . .
C3 C 0.7148(12) 0.5067(6) 0.6797(4) 0.0396(18) Uani 1 1 d . . . . .
H3A H 0.769445 0.437054 0.664679 0.048 Uiso 1 1 calc R U . . .
H3B H 0.578196 0.502335 0.672335 0.048 Uiso 1 1 calc R U . . .
C4 C 0.7887(11) 0.6014(6) 0.6434(3) 0.0353(17) Uani 1 1 d . . . . .
H4A H 0.727688 0.670540 0.656335 0.042 Uiso 1 1 calc R U . . .
H4B H 0.924041 0.608913 0.652776 0.042 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
Sn1 Cl1 2.4343(16) . ?
Sn1 Cl2 2.4201(16) . ?
Sn1 Cl3 2.4215(16) . ?
Sn1 Cl4 2.4289(16) . ?
Sn1 Cl5 2.4175(16) . ?
Sn1 Cl6 2.4328(16) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 H2C 0.9100 . ?
N2 C8 1.484(9) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C5 C6 1.514(13) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.516(10) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.478(10) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 H1C 0.9100 . ?
N1 C4 1.479(9) . ?
C1 H1D 0.9800 . ?
C1 H1E 0.9800 . ?
C1 H1F 0.9800 . ?
C1 C2 1.487(11) . ?
C2 H2D 0.9900 . ?
C2 H2E 0.9900 . ?
C2 C3 1.518(11) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.498(10) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?

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
Cl2 Sn1 Cl1 88.95(6) . . ?
Cl2 Sn1 Cl3 91.87(6) . . ?
Cl2 Sn1 Cl4 178.76(6) . . ?
Cl2 Sn1 Cl6 88.72(6) . . ?
Cl3 Sn1 Cl1 178.99(5) . . ?
Cl3 Sn1 Cl4 88.74(6) . . ?
Cl3 Sn1 Cl6 89.24(6) . . ?
Cl4 Sn1 Cl1 90.43(6) . . ?
Cl4 Sn1 Cl6 90.20(6) . . ?
Cl5 Sn1 Cl1 89.77(6) . . ?
Cl5 Sn1 Cl2 90.88(6) . . ?
Cl5 Sn1 Cl3 90.79(6) . . ?
Cl5 Sn1 Cl4 90.20(6) . . ?
Cl5 Sn1 Cl6 179.60(6) . . ?
Cl6 Sn1 Cl1 90.20(6) . . ?
H2A N2 H2B 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C8 N2 H2A 109.5 . . ?
C8 N2 H2B 109.5 . . ?
C8 N2 H2C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C6 C5 H5C 109.5 . . ?
C5 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
C5 C6 C7 111.2(8) . . ?
H6A C6 H6B 108.0 . . ?
C7 C6 H6A 109.4 . . ?
C7 C6 H6B 109.4 . . ?
C6 C7 H7A 108.9 . . ?
C6 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
C8 C7 C6 113.4(7) . . ?
C8 C7 H7A 108.9 . . ?
C8 C7 H7B 108.9 . . ?
N2 C8 H8A 109.0 . . ?
N2 C8 H8B 109.0 . . ?
C7 C8 N2 113.0(6) . . ?
C7 C8 H8A 109.0 . . ?
C7 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C4 N1 H1A 109.5 . . ?
C4 N1 H1B 109.5 . . ?
C4 N1 H1C 109.5 . . ?
H1D C1 H1E 109.5 . . ?
H1D C1 H1F 109.5 . . ?
H1E C1 H1F 109.5 . . ?
C2 C1 H1D 109.5 . . ?
C2 C1 H1E 109.5 . . ?
C2 C1 H1F 109.5 . . ?
C1 C2 H2D 109.0 . . ?
C1 C2 H2E 109.0 . . ?
C1 C2 C3 112.8(8) . . ?
H2D C2 H2E 107.8 . . ?
C3 C2 H2D 109.0 . . ?
C3 C2 H2E 109.0 . . ?
C2 C3 H3A 109.0 . . ?
C2 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
C4 C3 C2 112.8(7) . . ?
C4 C3 H3A 109.0 . . ?
C4 C3 H3B 109.0 . . ?
N1 C4 C3 112.0(6) . . ?
N1 C4 H4A 109.2 . . ?
N1 C4 H4B 109.2 . . ?
C3 C4 H4A 109.2 . . ?
C3 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?

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
C5 C6 C7 C8 179.4(9) . . . . ?
C6 C7 C8 N2 -174.4(8) . . . . ?
C1 C2 C3 C4 175.6(8) . . . . ?
C2 C3 C4 N1 176.3(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 5.122
_oxdiff_exptl_absorpt_empirical_full_min 0.351
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.5292(19) 7122 7208 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.4708(19) 7103 7208 nmt -1.0000 -0.0000 -0.0001 0.0001 -0.9999 0.0000 0.2428
-0.0002 1.0002

_twin_special_details            
;
Component 2 rotated by 179.9869° 
around [-0.00 -0.00 1.00] (reciprocal) or [0.12 -0.00 0.99] (direct)
;
####################################################################### 
# 
# 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_[NBA]2SnCl6_298K
_database_code_depnum_ccdc_archive 'CCDC 2405130'
loop_
_audit_author_name
_audit_author_address
'Zhangtian Xia'
;Nanchang University
China
;
_audit_update_record             
;
2024-11-25 deposited with the CCDC.	2025-02-11 downloaded from the CCDC.
;
_audit_creation_date             2024-11-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_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          ?
_chemical_oxdiff_formula         'C H N Sn Cl'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 '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           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   12.2341(2)
_cell_length_b                   7.33500(10)
_cell_length_c                   21.4976(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1929.13(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5283
_cell_measurement_temperature    298.01(10)
_cell_measurement_theta_max      71.3900
_cell_measurement_theta_min      2.0540
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    18.064
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36195
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.129a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_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  0.0945
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            9494
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.920
_diffrn_reflns_theta_min         4.113
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      298.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     74.00  99.00   0.50    0.05    --   75.18-125.00  90.00   50
  2  ω     49.00  97.00   0.50    0.05    --   75.18-125.00  60.00   96
  3  ω     43.00  84.00   0.50    0.05    --   75.18-125.00  30.00   82
  4  ω     50.00  75.00   0.50    0.05    --   60.54-122.00 -77.00   50
  5  ω     35.00  65.00   0.50    0.05    --   75.18-125.00   0.00   60
  6  ω     26.00  52.00   0.50    0.05    --   60.54-107.00   5.00   52
  7  ω     70.00 108.00   0.50    0.05    --   60.54  20.00 -65.00   76
  8  ω     85.00 122.00   0.50    0.05    --   75.18  20.00 -65.00   74
  9  ω    -83.00 -58.00   0.50    0.05    --  -75.50 -15.00  60.00   50
 10  ω   -122.00 -73.00   0.50    0.05    --  -75.50 -20.00 127.00   98
 11  ω   -121.00 -73.00   0.50    0.05    --  -75.50 -15.00  30.00   96
 12  ω   -106.00 -55.00   0.50    0.05    --  -60.72 -15.00 -60.00  102
 13  ω    -96.00 -51.00   0.50    0.05    --  -60.72 -15.00-120.00   90
 14  ω    -86.00 -35.00   0.50    0.05    --  -75.50 122.00   4.00  102
 15  ω    -84.00 -20.00   0.50    0.05    --  -60.72 125.00 -30.00  128
 16  ω    -69.00 -44.00   0.50    0.05    --  -60.72 125.00   0.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0270999000
_diffrn_orient_matrix_UB_12      0.1188710000
_diffrn_orient_matrix_UB_13      -0.0570423000
_diffrn_orient_matrix_UB_21      0.0151078000
_diffrn_orient_matrix_UB_22      0.1666457000
_diffrn_orient_matrix_UB_23      0.0427432000
_diffrn_orient_matrix_UB_31      0.1220506000
_diffrn_orient_matrix_UB_32      -0.0469854000
_diffrn_orient_matrix_UB_33      0.0073663000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1677
_reflns_number_total             1999
_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       'CrysAlisPro 1.171.43.129a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.129a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.129a (Rigaku OD, 2024)'
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         2.127
_refine_diff_density_min         -1.694
_refine_diff_density_rms         0.188
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1999
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0718
_refine_ls_restrained_S_all      1.114
_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)+(0.1600P)²+0.0689P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2061
_refine_ls_wR_factor_ref         0.2156
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C4-C3 = C3-C2 = C2-C1 = C6-C5 = C7-C6 = C8-C7
 1.54 with sigma of 0.00002
3. Uiso/Uaniso restraints and constraints
C5 \\sim C6 \\sim C7 \\sim C8 \\sim N2: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
C1 \\sim C2 \\sim C3 \\sim C4 \\sim N1: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
Uanis(C4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: H2a(0.5) H2b(0.5) H2c(0.5) H1a(0.5) H1b(0.5) H1c(0.5) H8a(0.5)
 H8b(0.5) H7a(0.5) H7b(0.5) H4a(0.5) H4b(0.5) H5b(0.5) H5c(0.5) H2d(0.5)
 H2e(0.5) H6a(0.5) H6b(0.5) H1d(0.5) H1e(0.5) H1f(0.5) H3a(0.5) H3b(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C8(H8a,H8b), C7(H7a,H7b), C4(H4a,H4b), C2(H2d,H2e), C6(H6a,H6b), C3(H3a,H3b)
5.b Me refined with riding coordinates:
 C5(H5a,H5b,H5c)
5.c Idealised Me refined as rotating group:
 N2(H2a,H2b,H2c), N1(H1a,H1b,H1c), C1(H1d,H1e,H1f)
;
_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
Sn1 Sn 0.25379(3) -0.250000 0.48432(3) 0.0498(3) Uani 1 2 d S T P . .
Cl3 Cl 0.34549(12) -0.01491(19) 0.54433(7) 0.0671(5) Uani 1 1 d . . . . .
Cl1 Cl 0.16148(12) -0.48770(19) 0.42695(8) 0.0710(5) Uani 1 1 d . . . . .
Cl4 Cl 0.40323(16) -0.250000 0.41149(11) 0.0723(6) Uani 1 2 d S T P . .
Cl2 Cl 0.10381(16) -0.250000 0.55790(11) 0.0728(6) Uani 1 2 d S T P . .
N2 N 0.0809(6) -0.250000 0.9229(3) 0.078(2) Uani 1 2 d S TU P . .
H2A H 0.062906 -0.362316 0.934729 0.093 Uiso 0.5 1 calc R U P A -1
H2B H 0.025057 -0.175032 0.929911 0.093 Uiso 0.5 1 calc R U P A -1
H2C H 0.138879 -0.212652 0.944400 0.093 Uiso 0.5 1 calc R U P A -1
N1 N 0.0967(6) 0.250000 0.5607(3) 0.079(2) Uani 1 2 d S TU P . .
H1A H 0.031369 0.277567 0.545114 0.095 Uiso 0.5 1 calc R U P B -1
H1B H 0.116804 0.140066 0.547479 0.095 Uiso 0.5 1 calc R U P B -1
H1C H 0.145397 0.332367 0.548270 0.095 Uiso 0.5 1 calc R U P B -1
C8 C 0.10623(6) -0.250000 0.85845(6) 0.131(4) Uani 1 2 d DS TU P . .
H8A H 0.148941 -0.357216 0.848110 0.158 Uiso 0.5 1 calc R U P . .
H8B H 0.148941 -0.142784 0.848110 0.158 Uiso 0.5 1 calc R U P . .
C7 C -0.00133(6) -0.250000 0.82123(2) 0.150(4) Uani 1 2 d DS TU P . .
H7A H -0.044228 -0.142582 0.831059 0.180 Uiso 0.5 1 calc R U P . .
H7B H -0.044228 -0.357418 0.831059 0.180 Uiso 0.5 1 calc R U P . .
C4 C 0.09131(6) 0.250000 0.62360(5) 0.139(4) Uani 1 2 d DS TU P . .
H4A H 0.049175 0.143811 0.635779 0.167 Uiso 0.5 1 calc R U P . .
H4B H 0.049175 0.356189 0.635779 0.167 Uiso 0.5 1 calc R U P . .
C5 C -0.08511(6) -0.250000 0.72426(8) 0.207(8) Uani 1 2 d DS TU P . .
H5A H -0.080588 -0.250000 0.679680 0.311 Uiso 0.5 1 calc R U P C -1
H5B H -0.123547 -0.356863 0.737909 0.311 Uiso 0.5 1 calc R U P C -1
H5C H -0.123547 -0.143137 0.737909 0.311 Uiso 0.5 1 calc R U P C -1
C2 C 0.17450(5) 0.250000 0.73354(2) 0.169(5) Uani 1 2 d DS TU P . .
H2D H 0.135363 0.358172 0.746862 0.203 Uiso 0.5 1 calc R U P . .
H2E H 0.135363 0.141828 0.746862 0.203 Uiso 0.5 1 calc R U P . .
C6 C 0.03095(5) -0.250000 0.75199(2) 0.159(5) Uani 1 2 d DS TU P . .
H6A H 0.071865 -0.358194 0.740545 0.191 Uiso 0.5 1 calc R U P . .
H6B H 0.071865 -0.141806 0.740545 0.191 Uiso 0.5 1 calc R U P . .
C1 C 0.29409(5) 0.250000 0.75590(9) 0.197(7) Uani 1 2 d DS TU P . .
H1D H 0.336362 0.331007 0.730376 0.296 Uiso 0.5 1 calc R U P D -1
H1E H 0.323360 0.128886 0.752894 0.296 Uiso 0.5 1 calc R U P D -1
H1F H 0.297098 0.290107 0.798374 0.296 Uiso 0.5 1 calc R U P D -1
C3 C 0.19644(6) 0.250000 0.66300(2) 0.163(4) Uani 1 2 d DS TU P . .
H3A H 0.239378 0.356806 0.652474 0.196 Uiso 0.5 1 calc R U P . .
H3B H 0.239378 0.143194 0.652473 0.196 Uiso 0.5 1 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 Cl3 2.4283(13) . ?
Sn1 Cl3 2.4283(13) 7 ?
Sn1 Cl1 2.4158(13) . ?
Sn1 Cl1 2.4158(13) 7 ?
Sn1 Cl4 2.407(2) . ?
Sn1 Cl2 2.423(2) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?
N2 C8 1.419(8) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N1 C4 1.353(7) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C7 1.54000(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C6 1.54000(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C3 1.54000(3) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C5 C6 1.54000(3) . ?
C2 H2D 0.9700 . ?
C2 H2E 0.9700 . ?
C2 C1 1.54000(3) . ?
C2 C3 1.54000(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C1 H1D 0.9600 . ?
C1 H1E 0.9600 . ?
C1 H1F 0.9600 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl3 Sn1 Cl3 90.49(7) . 7 ?
Cl1 Sn1 Cl3 88.55(6) 7 . ?
Cl1 Sn1 Cl3 88.55(6) . 7 ?
Cl1 Sn1 Cl3 178.60(5) 7 7 ?
Cl1 Sn1 Cl3 178.60(5) . . ?
Cl1 Sn1 Cl1 92.39(8) . 7 ?
Cl1 Sn1 Cl2 88.81(5) . . ?
Cl1 Sn1 Cl2 88.81(5) 7 . ?
Cl4 Sn1 Cl3 89.70(5) . . ?
Cl4 Sn1 Cl3 89.70(5) . 7 ?
Cl4 Sn1 Cl1 91.32(6) . 7 ?
Cl4 Sn1 Cl1 91.32(6) . . ?
Cl4 Sn1 Cl2 179.81(7) . . ?
Cl2 Sn1 Cl3 90.17(6) . . ?
Cl2 Sn1 Cl3 90.17(6) . 7 ?
H2A N2 H2B 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C8 N2 H2A 109.5 . . ?
C8 N2 H2B 109.5 . . ?
C8 N2 H2C 109.5 . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C4 N1 H1A 109.5 . . ?
C4 N1 H1B 109.5 . . ?
C4 N1 H1C 109.5 . . ?
N2 C8 H8A 110.0 . . ?
N2 C8 H8B 110.0 . . ?
N2 C8 C7 108.7(3) . . ?
H8A C8 H8B 108.3 . . ?
C7 C8 H8A 110.0 . . ?
C7 C8 H8B 110.0 . . ?
C8 C7 H7A 110.4 . . ?
C8 C7 H7B 110.4 . . ?
C8 C7 C6 106.44(7) . . ?
H7A C7 H7B 108.6 . . ?
C6 C7 H7A 110.4 . . ?
C6 C7 H7B 110.4 . . ?
N1 C4 H4A 107.2 . . ?
N1 C4 H4B 107.2 . . ?
N1 C4 C3 120.6(3) . . ?
H4A C4 H4B 106.8 . . ?
C3 C4 H4A 107.2 . . ?
C3 C4 H4B 107.2 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C6 C5 H5C 109.5 . . ?
H2D C2 H2E 109.8 . . ?
C1 C2 H2D 112.1 . . ?
C1 C2 H2E 112.1 . . ?
C1 C2 C3 98.16(10) . . ?
C3 C2 H2D 112.1 . . ?
C3 C2 H2E 112.1 . . ?
C7 C6 C5 97.92(8) . . ?
C7 C6 H6A 112.2 . . ?
C7 C6 H6B 112.2 . . ?
C5 C6 H6A 112.2 . . ?
C5 C6 H6B 112.2 . . ?
H6A C6 H6B 109.8 . . ?
C2 C1 H1D 109.5 . . ?
C2 C1 H1E 109.5 . . ?
C2 C1 H1F 109.5 . . ?
H1D C1 H1E 109.5 . . ?
H1D C1 H1F 109.5 . . ?
H1E C1 H1F 109.5 . . ?
C4 C3 C2 113.33(7) . . ?
C4 C3 H3A 108.9 . . ?
C4 C3 H3B 108.9 . . ?
C2 C3 H3A 108.9 . . ?
C2 C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 C8 C7 C6 180.000(0) . . . . ?
N1 C4 C3 C2 180.000(0) . . . . ?
C8 C7 C6 C5 180.000(0) . . . . ?
C1 C2 C3 C4 180.000(0) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.862
_oxdiff_exptl_absorpt_empirical_full_min 0.485
####################################################################### 
# 
# 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_[SBA]2SnCl6_443K
_database_code_depnum_ccdc_archive 'CCDC 2405133'
loop_
_audit_author_name
_audit_author_address
'Zhangtian Xia'
;Nanchang University
China
;
_audit_update_record             
;
2024-11-25 deposited with the CCDC.	2025-02-11 downloaded from the CCDC.
;
_audit_creation_date             2024-11-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'Cl6 Sn, 4(C1.04 H2.84 N0.26), 4(C0.96 H2.64 N0.24)'
_chemical_formula_sum            'C8 H21.92 Cl6 N2 Sn'
_chemical_formula_weight         477.66
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Cl Sn'
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      orthorhombic
_space_group_IT_number           64
_space_group_name_H-M_alt        'C m c a'
_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                   7.4642(9)
_cell_length_b                   12.5882(16)
_cell_length_c                   21.926(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2060.2(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2146
_cell_measurement_temperature    443.01(10)
_cell_measurement_theta_max      36.6450
_cell_measurement_theta_min      3.2090
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.004
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.19659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.129a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_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  0.0303
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            5529
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.020
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_min         3.237
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      443.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -13.00  12.00   0.50    1.49    --   32.00 -48.00 -42.32   50
  2  ω    -15.00  12.00   0.50    1.49    --   32.00 -34.00-108.38   54
  3  ω     19.00  46.00   0.50    1.49    --    0.83  49.00 -34.22   54
  4  ω     19.00  44.00   0.50    1.49    --    0.83  51.00   0.83   50
  5  ω     30.00  60.00   0.50    1.49    --   17.19  19.00  30.00   60
  6  ω     23.00  57.00   0.50    1.49    --   17.19  19.00 120.00   68
  7  ω     31.00  59.00   0.50    1.49    --   17.19  19.00 150.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0000570000
_diffrn_orient_matrix_UB_12      0.0130848000
_diffrn_orient_matrix_UB_13      -0.0314949000
_diffrn_orient_matrix_UB_21      0.0514315000
_diffrn_orient_matrix_UB_22      -0.0460626000
_diffrn_orient_matrix_UB_23      -0.0061812000
_diffrn_orient_matrix_UB_31      -0.0799338000
_diffrn_orient_matrix_UB_32      -0.0296732000
_diffrn_orient_matrix_UB_33      -0.0039571000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                590
_reflns_number_total             987
_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       'CrysAlisPro 1.171.43.129a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.129a 64-bit (release 29-06-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.129a (Rigaku OD, 2024)'
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.644
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     45
_refine_ls_number_reflns         987
_refine_ls_number_restraints     234
_refine_ls_R_factor_all          0.0976
_refine_ls_R_factor_gt           0.0738
_refine_ls_restrained_S_all      1.099
_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)+(0.1589P)²+1.8384P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2377
_refine_ls_wR_factor_ref         0.2720
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C2-C1 = C2A-C1A = C3A-C2A = C3-C2 = C4A-C3A = C4-C3
 1.41 with sigma of 0.02
 N1-C1 = N1A-C1A
 2.458 with sigma of 0.02
 N1-C3 = N1A-C3A
 2.406 with sigma of 0.02
 N1-C4 = N1A-C4A
 3.744 with sigma of 0.02
 C1-C3 = C1A-C3A
 2.519 with sigma of 0.02
 N1A-C2A = N1-C2
 1.45 with sigma of 0.02
 C1-C4 = C1A-C4A
 3.076 with sigma of 0.02
 C2-C4 = C2A-C4A
 2.501 with sigma of 0.02
 C3-C2 \\sim C3A-C2A
 with sigma of 0.02
 N1-C2 \\sim N1A-C2A
 with sigma of 0.02
 C4-C3 \\sim C4A-C3A
 with sigma of 0.02
 C2-C1 \\sim C2A-C1A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
N1 \\sim N1A \\sim C2 \\sim C2A \\sim C1 \\sim C1A \\sim C3 \\sim C3A \\sim C4
\\sim C4A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
Cl2 \\sim Sn1 \\sim Cl1: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
Uanis(N1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C3) \\sim
Ueq, Uanis(C4) \\sim Ueq, Uanis(N1A) \\sim Ueq, Uanis(C2A) \\sim Ueq,
Uanis(C1A) \\sim Ueq, Uanis(C3A) \\sim Ueq, Uanis(C4A) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(Cl2) \\sim Ueq, Uanis(Sn1) \\sim Ueq, Uanis(Cl1) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C4A) = Uanis(C3A) = Uanis(C1A) = Uanis(C2A) = Uanis(N1A) = Uanis(C4) =
Uanis(C3) = Uanis(N1) = Uanis(C2) = Uanis(C1)
4. Others
 Sof(H3A)=1-FVAR(1)
 Sof(N1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C2A)=Sof(C1A)=Sof(H1AD)=Sof(H1AE)=
 Sof(H1AF)=Sof(C3A)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(H4AC)=0.5*(1-FVAR(2))
 Sof(N1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C2)=Sof(C1)=Sof(H1D)=Sof(H1E)=Sof(H1F)=
 Sof(C3)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=0.5*FVAR(2)
 Sof(H3)=FVAR(1)
5.a Me refined with riding coordinates:
 N1A(H1AA,H1AB,H1AC), C1A(H1AD,H1AE,H1AF), C4A(H4AA,H4AB,H4AC), N1(H1A,H1B,
 H1C), C1(H1D,H1E,H1F), C4(H4A,H4B,H4C)
5.b Aromatic/amide H refined with riding coordinates:
 C3A(H3A), C3(H3)
;
_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
Sn1 Sn 0.000000 0.500000 0.500000 0.1478(9) Uani 1 4 d S TU P . .
Cl2 Cl 0.000000 0.3861(4) 0.5884(3) 0.200(2) Uani 1 2 d S TU P . .
Cl1 Cl 0.2328(4) 0.6088(3) 0.54326(17) 0.1890(15) Uani 1 1 d . U . . .
N1A N 0.500000 0.348(4) 0.5793(12) 0.2356(17) Uani 0.52(2) 2 d DS TU P A 2
H1AA H 0.500000 0.416261 0.567810 0.283 Uiso 0.52(2) 2 calc R U P A 2
H1AB H 0.597356 0.316420 0.564717 0.283 Uiso 0.260(12) 1 calc R U P A 2
H1AC H 0.402644 0.316420 0.564717 0.283 Uiso 0.260(12) 1 calc R U P A 2
C2A C 0.500000 0.342(2) 0.6454(13) 0.2356(17) Uani 0.52(2) 2 d DS TU P A 2
C1A C 0.500000 0.438(2) 0.6794(18) 0.2356(17) Uani 0.52(2) 2 d DS TU P A 2
H1AD H 0.500000 0.497797 0.651916 0.353 Uiso 0.52(2) 2 calc R U P A 2
H1AE H 0.394987 0.441227 0.704634 0.353 Uiso 0.260(12) 1 calc R U P A 2
H1AF H 0.605013 0.441227 0.704634 0.353 Uiso 0.260(12) 1 calc R U P A 2
C3A C 0.500000 0.240(2) 0.6697(14) 0.2356(17) Uani 0.52(2) 2 d DS TU P A 2
H3A H 0.500000 0.184882 0.641404 0.283 Uiso 1.00(5) 2 calc R U P A 2
C4A C 0.500000 0.209(3) 0.7301(16) 0.2356(17) Uani 0.52(2) 2 d DS TU P A 2
H4AA H 0.500000 0.132980 0.732554 0.353 Uiso 0.52(2) 2 calc R U P A 2
H4AB H 0.605013 0.236498 0.749927 0.353 Uiso 0.260(12) 1 calc R U P A 2
H4AC H 0.394987 0.236498 0.749927 0.353 Uiso 0.260(12) 1 calc R U P A 2
N1 N 0.500000 0.350(4) 0.5847(13) 0.2356(17) Uani 0.48(2) 2 d DS TU P A 1
H1A H 0.500000 0.409566 0.562621 0.283 Uiso 0.48(2) 2 calc R U P A 1
H1B H 0.597356 0.312311 0.575948 0.283 Uiso 0.240(12) 1 calc R U P A 1
H1C H 0.402644 0.312311 0.575948 0.283 Uiso 0.240(12) 1 calc R U P A 1
C2 C 0.500000 0.377(3) 0.6490(13) 0.2356(17) Uani 0.48(2) 2 d DS TU P A 1
C1 C 0.500000 0.487(3) 0.666(2) 0.2356(17) Uani 0.48(2) 2 d DS TU P A 1
H1D H 0.500000 0.529749 0.629288 0.353 Uiso 0.48(2) 2 calc R U P A 1
H1E H 0.394987 0.502432 0.689189 0.353 Uiso 0.240(12) 1 calc R U P A 1
H1F H 0.605013 0.502432 0.689189 0.353 Uiso 0.240(12) 1 calc R U P A 1
C3 C 0.500000 0.292(3) 0.6898(15) 0.2356(17) Uani 0.48(2) 2 d DS TU P A 1
H3 H 0.500000 0.224480 0.672451 0.283 Uiso 0.96(5) 2 calc R U P A 1
C4 C 0.500000 0.296(4) 0.7530(14) 0.2356(17) Uani 0.48(2) 2 d DS TU P A 1
H4A H 0.500000 0.224570 0.768954 0.353 Uiso 0.48(2) 2 calc R U P A 1
H4B H 0.605013 0.332361 0.766892 0.353 Uiso 0.240(12) 1 calc R U P A 1
H4C H 0.394987 0.332361 0.766892 0.353 Uiso 0.240(12) 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
Sn1 Cl2 2.411(4) 9_566 ?
Sn1 Cl2 2.411(4) . ?
Sn1 Cl1 2.408(3) 9_566 ?
Sn1 Cl1 2.408(3) 12 ?
Sn1 Cl1 2.408(3) 4_566 ?
Sn1 Cl1 2.408(3) . ?
N1A H1AA 0.8900 . ?
N1A H1AB 0.8900 . ?
N1A H1AC 0.8900 . ?
N1A C2A 1.452(13) . ?
N1A H1B 0.86(5) 12_655 ?
N1A H1C 0.86(5) 12_655 ?
C2A C1A 1.423(14) . ?
C2A C3A 1.395(13) . ?
C1A H1AD 0.9600 . ?
C1A H1AE 0.9600 . ?
C1A H1AF 0.9600 . ?
C1A H1E 1.14(4) 12_655 ?
C1A H1F 1.14(4) 12_655 ?
C3A H3A 0.9300 . ?
C3A C4A 1.380(14) . ?
C4A H4AA 0.9600 . ?
C4A H4AB 0.9600 . ?
C4A H4AC 0.9600 . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N1 C2 1.450(13) . ?
C2 C1 1.431(14) . ?
C2 C3 1.395(13) . ?
C1 H1D 0.9600 . ?
C1 H1E 0.9600 . ?
C1 H1F 0.9600 . ?
C3 H3 0.9300 . ?
C3 C4 1.387(14) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 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
Cl2 Sn1 Cl2 180.0 . 9_566 ?
Cl1 Sn1 Cl2 91.23(14) 9_566 9_566 ?
Cl1 Sn1 Cl2 88.77(15) 9_566 . ?
Cl1 Sn1 Cl2 91.23(14) 12 . ?
Cl1 Sn1 Cl2 88.77(14) 12 9_566 ?
Cl1 Sn1 Cl2 88.77(15) . 9_566 ?
Cl1 Sn1 Cl2 88.77(14) 4_566 . ?
Cl1 Sn1 Cl2 91.23(14) . . ?
Cl1 Sn1 Cl2 91.23(14) 4_566 9_566 ?
Cl1 Sn1 Cl1 180.00(12) 9_566 . ?
Cl1 Sn1 Cl1 92.39(16) 9_566 4_566 ?
Cl1 Sn1 Cl1 87.61(16) 9_566 12 ?
Cl1 Sn1 Cl1 92.39(16) 12 . ?
Cl1 Sn1 Cl1 180.00(16) 12 4_566 ?
Cl1 Sn1 Cl1 87.61(16) 4_566 . ?
H1AA N1A H1AB 109.5 . . ?
H1AA N1A H1AC 109.5 . . ?
H1AB N1A H1AC 109.5 . . ?
C2A N1A H1AA 109.5 . . ?
C2A N1A H1AB 109.5 . . ?
C2A N1A H1AC 109.5 . . ?
H1B N1A H1C 115.3 12_655 12_655 ?
C1A C2A N1A 118.5(13) . . ?
C3A C2A N1A 115.6(13) . . ?
C3A C2A C1A 125.8(13) . . ?
C2A C1A H1AD 109.5 . . ?
C2A C1A H1AE 109.5 . . ?
C2A C1A H1AF 109.5 . . ?
H1AD C1A H1AE 109.5 . . ?
H1AD C1A H1AF 109.5 . . ?
H1AE C1A H1AF 109.5 . . ?
H1E C1A H1F 86.5 12_655 12_655 ?
C2A C3A H3A 115.6 . . ?
C4A C3A C2A 128.8(16) . . ?
C4A C3A H3A 115.6 . . ?
C3A C4A H4AA 109.5 . . ?
C3A C4A H4AB 109.5 . . ?
C3A C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
H1A N1 H1AB 97.2 . 12_655 ?
H1A N1 H1AC 97.2 . 12_655 ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1AB 106.6 . 12_655 ?
H1B N1 H1AC 15.3 . 12_655 ?
H1B N1 H1C 109.5 . . ?
H1C N1 H1AB 15.3 . 12_655 ?
H1C N1 H1AC 106.6 . 12_655 ?
C2 N1 H1AB 124(3) . 12_655 ?
C2 N1 H1AC 124(3) . 12_655 ?
C2 N1 H1A 109.5 . . ?
C2 N1 H1B 109.5 . . ?
C2 N1 H1C 109.5 . . ?
C1 C2 N1 118.1(13) . . ?
C3 C2 N1 116.5(14) . . ?
C3 C2 C1 125.5(13) . . ?
C2 C1 H1AE 75(2) . 12_655 ?
C2 C1 H1AF 75(2) . 12_655 ?
C2 C1 H1D 109.5 . . ?
C2 C1 H1E 109.5 . . ?
C2 C1 H1F 109.5 . . ?
H1D C1 H1AE 142.8 . 12_655 ?
H1D C1 H1AF 142.8 . 12_655 ?
H1D C1 H1E 109.5 . . ?
H1D C1 H1F 109.5 . . ?
H1E C1 H1AE 103.1 . 12_655 ?
H1E C1 H1AF 40.5 . 12_655 ?
H1E C1 H1F 109.5 . . ?
H1F C1 H1AE 40.5 . 12_655 ?
H1F C1 H1AF 103.1 . 12_655 ?
C2 C3 H3 116.0 . . ?
C4 C3 C2 128.0(16) . . ?
C4 C3 H3 116.0 . . ?
C3 C4 H4AB 85(3) . 12_655 ?
C3 C4 H4AC 85(3) . 12_655 ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4AB 51.9 . 12_655 ?
H4A C4 H4AC 51.9 . 12_655 ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4AB 160.4 . 12_655 ?
H4B C4 H4AC 76.1 . 12_655 ?
H4B C4 H4C 109.5 . . ?
H4C C4 H4AB 76.1 . 12_655 ?
H4C C4 H4AC 160.4 . 12_655 ?

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
N1A C2A C3A C4A 180.000(6) . . . . ?
C1A C2A C3A C4A 0.000(12) . . . . ?
N1 C2 C3 C4 180.00(2) . . . . ?
C1 C2 C3 C4 0.00(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.197
_oxdiff_exptl_absorpt_empirical_full_min 0.378
####################################################################### 
# 
# 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_[SBA]2SnCl6_298K
_database_code_depnum_ccdc_archive 'CCDC 2405132'
loop_
_audit_author_name
_audit_author_address
'Zhangtian Xia'
;Nanchang University
China
;
_audit_update_record             
;
2024-11-25 deposited with the CCDC.	2025-02-11 downloaded from the CCDC.
;
_audit_creation_date             2024-11-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_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          ?
_chemical_oxdiff_formula         'C H N Sn Cl'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 '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           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   12.6465(3)
_cell_length_b                   7.35180(10)
_cell_length_c                   20.4097(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1897.58(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3704
_cell_measurement_temperature    298.00(10)
_cell_measurement_theta_max      72.6210
_cell_measurement_theta_min      4.3120
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    18.365
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55077
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.129a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_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  0.0682
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            8650
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.111
_diffrn_reflns_theta_min         4.112
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      298.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     44.00  80.00   0.50    0.09    --   60.54-125.00 -60.00   72
  2  ω     22.00  59.00   0.50    0.09    --   60.54-125.00  14.00   74
  3  ω     48.00  92.00   0.50    0.09    --   75.18-125.00  14.00   88
  4  ω     38.00  63.00   0.50    0.09    --   75.18-113.00  97.00   50
  5  ω     45.00  73.00   0.50    0.09    --   79.83-103.00  43.43   56
  6  ω     33.00  99.00   0.50    0.09    --   75.18-125.00 120.00  132
  7  ω     55.00 119.00   0.50    0.09    --   75.18  15.00  26.00  128
  8  ω   -105.00 -49.00   0.50    0.09    --  -60.72 -15.00 120.00  112
  9  ω   -118.00 -66.00   0.50    0.09    --  -75.50 -15.00-143.00  104
 10  ω    -94.00 -51.00   0.50    0.09    --  -60.72 -15.00-180.00   86
 11  ω    -54.00 -25.00   0.50    0.09    --  -60.72 113.00-170.00   58
 12  ω    -61.00 -35.00   0.50    0.09    --  -75.50 125.00 -30.00   52
 13  ω    -63.00 -37.00   0.50    0.09    --  -79.20 119.00  93.20   52
 14  ω    -98.00 -62.00   0.50    0.09    --  -79.20 117.00  88.08   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0074990000
_diffrn_orient_matrix_UB_12      0.0967491000
_diffrn_orient_matrix_UB_13      -0.1255676000
_diffrn_orient_matrix_UB_21      -0.0126530000
_diffrn_orient_matrix_UB_22      -0.0707325000
_diffrn_orient_matrix_UB_23      -0.1669896000
_diffrn_orient_matrix_UB_31      -0.0740342000
_diffrn_orient_matrix_UB_32      0.0219207000
_diffrn_orient_matrix_UB_33      0.0156758000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1438
_reflns_number_total             1978
_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       'CrysAlisPro 1.171.43.129a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.129a 64-bit (release 29-06-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.129a (Rigaku OD, 2024)'
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.974
_refine_diff_density_min         -1.271
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       0.00052(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         1978
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0470
_refine_ls_restrained_S_all      1.141
_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)+(0.0772P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1309
_refine_ls_wR_factor_ref         0.1411
_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,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C7-C6 = C7-C8 = C5-C6 = C4-C3 = C3-C2 = C2-C1
 1.54 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C4 \\sim C3 \\sim C2 \\sim N1 \\sim C1: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
4. Others
 Fixed Sof: H2a(0.5) H2b(0.5) H2c(0.5) H5a(0.5) H5b(0.5) H5c(0.5) H6(0.5)
 C7(0.5) H7a(0.5) H7b(0.5) H8a(0.5) H8b(0.5) H8c(0.5) H1a(0.5) H1b(0.5)
 H1c(0.5) H1d(0.5) H1e(0.5) H1f(0.5) H2(0.5) H3a(0.5) H3b(0.5) H4a(0.5)
 H4b(0.5) H4c(0.5)
5.a Ternary CH refined with riding coordinates:
 C6(H6), C2(H2)
5.b Secondary CH2 refined with riding coordinates:
 C7(H7a,H7b), C3(H3a,H3b)
5.c Idealised Me refined as rotating group:
 N2(H2a,H2b,H2c), C5(H5a,H5b,H5c), C8(H8a,H8b,H8c), N1(H1a,H1b,H1c), C1(H1d,
 H1e,H1f), C4(H4a,H4b,H4c)
;
_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
Sn1 Sn 0.75212(2) 1.750000 0.52007(2) 0.0557(2) Uani 1 2 d S T P . .
Cl1 Cl 0.85660(12) 1.51359(19) 0.56933(9) 0.0997(5) Uani 1 1 d . . . . .
Cl2 Cl 0.87079(16) 1.750000 0.42709(12) 0.0947(7) Uani 1 2 d S T P . .
Cl3 Cl 0.64549(11) 1.98295(19) 0.46806(8) 0.0877(5) Uani 1 1 d . . . . .
Cl4 Cl 0.62852(18) 1.750000 0.61064(11) 0.0912(6) Uani 1 2 d S T P . .
N2 N 0.9326(5) 1.750000 0.0901(3) 0.109(3) Uani 1 2 d S T P C .
H2A H 0.918521 1.637765 0.076292 0.130 Uiso 0.5 1 calc R U P A -1
H2B H 0.992816 1.788158 0.072201 0.130 Uiso 0.5 1 calc R U P A -1
H2C H 0.880251 1.824077 0.078399 0.130 Uiso 0.5 1 calc R U P A -1
C5 C 0.8366(6) 1.750000 0.1928(5) 0.106(3) Uani 1 2 d DS T P C .
H5A H 0.790082 1.833236 0.170850 0.159 Uiso 0.5 1 calc R U P B -1
H5B H 0.845077 1.786940 0.237637 0.159 Uiso 0.5 1 calc R U P B -1
H5C H 0.806986 1.629824 0.191379 0.159 Uiso 0.5 1 calc R U P B -1
C6 C 0.9425(6) 1.750000 0.1593(4) 0.086(2) Uani 1 2 d DS T P . .
H6 H 0.961588 1.877930 0.165863 0.104 Uiso 0.5 1 calc R U P C .
C7 C 1.0311(8) 1.6668(16) 0.1907(5) 0.091(3) Uani 0.5 1 d D . P C -1
H7A H 1.093521 1.682978 0.163684 0.109 Uiso 0.5 1 calc R U P C -1
H7B H 1.018325 1.537270 0.195073 0.109 Uiso 0.5 1 calc R U P C -1
C8 C 1.0515(9) 1.750000 0.2596(4) 0.140(5) Uani 1 2 d DS T P . .
H8A H 1.096692 1.854333 0.255447 0.211 Uiso 0.5 1 calc R U P C -1
H8B H 1.085041 1.661037 0.287065 0.211 Uiso 0.5 1 calc R U P C -1
H8C H 0.985485 1.786001 0.278807 0.211 Uiso 0.5 1 calc R U P C -1
N1 N 0.8954(6) 1.250000 0.4266(3) 0.094(2) Uani 1 2 d S TU P . .
H1A H 0.842407 1.197251 0.448079 0.113 Uiso 0.5 1 calc R U P D -1
H1B H 0.902876 1.364029 0.440472 0.113 Uiso 0.5 1 calc R U P D -1
H1C H 0.954926 1.188720 0.433923 0.113 Uiso 0.5 1 calc R U P D -1
C1 C 0.9576(7) 1.250000 0.3125(5) 0.142(4) Uani 1 2 d DS TU P . .
H1D H 1.014639 1.321095 0.330038 0.213 Uiso 0.5 1 calc R U P E -1
H1E H 0.935037 1.301496 0.271582 0.213 Uiso 0.5 1 calc R U P E -1
H1F H 0.981202 1.127409 0.305483 0.213 Uiso 0.5 1 calc R U P E -1
C2 C 0.8726(6) 1.250000 0.3569(4) 0.117(3) Uani 1 2 d DS TU P . .
H2 H 0.872583 1.116699 0.356939 0.140 Uiso 0.5 1 calc R U P . .
C3 C 0.7639(6) 1.250000 0.3414(6) 0.134(4) Uani 1 2 d DS TU P . .
H3A H 0.734362 1.144501 0.363232 0.161 Uiso 0.5 1 calc R U P . .
H3B H 0.734362 1.355499 0.363232 0.161 Uiso 0.5 1 calc R U P . .
C4 C 0.7206(10) 1.250000 0.2785(7) 0.179(6) Uani 1 2 d DS TU P . .
H4A H 0.645835 1.229198 0.281267 0.269 Uiso 0.5 1 calc R U P F -1
H4B H 0.752776 1.155316 0.252972 0.269 Uiso 0.5 1 calc R U P F -1
H4C H 0.733514 1.365486 0.258069 0.269 Uiso 0.5 1 calc R U P F -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
Sn1 Cl1 2.4036(13) 7_595 ?
Sn1 Cl1 2.4036(13) . ?
Sn1 Cl2 2.4194(19) . ?
Sn1 Cl3 2.4245(13) 7_595 ?
Sn1 Cl3 2.4245(13) . ?
Sn1 Cl4 2.4207(19) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?
N2 C6 1.418(10) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C5 C6 1.504(9) . ?
C6 H6 0.9800 . ?
C6 H6 0.9800 7_595 ?
C6 C7 1.428(10) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.555(12) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N1 C2 1.450(10) . ?
C1 H1D 0.9600 . ?
C1 H1E 0.9600 . ?
C1 H1F 0.9600 . ?
C1 C2 1.407(10) . ?
C2 H2 0.9800 . ?
C2 H2 0.9800 7_585 ?
C2 C3 1.410(10) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.394(14) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 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
Cl1 Sn1 Cl1 92.62(8) 7_595 . ?
Cl1 Sn1 Cl2 89.26(6) 7_595 . ?
Cl1 Sn1 Cl2 89.26(6) . . ?
Cl1 Sn1 Cl3 88.74(6) . 7_595 ?
Cl1 Sn1 Cl3 178.48(5) 7_595 7_595 ?
Cl1 Sn1 Cl3 88.74(6) 7_595 . ?
Cl1 Sn1 Cl3 178.48(5) . . ?
Cl1 Sn1 Cl4 92.04(6) 7_595 . ?
Cl1 Sn1 Cl4 92.04(6) . . ?
Cl2 Sn1 Cl3 90.09(6) . . ?
Cl2 Sn1 Cl3 90.09(6) . 7_595 ?
Cl2 Sn1 Cl4 178.12(8) . . ?
Cl3 Sn1 Cl3 89.88(8) 7_595 . ?
Cl4 Sn1 Cl3 88.58(6) . . ?
Cl4 Sn1 Cl3 88.58(6) . 7_595 ?
H2A N2 H2B 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C6 N2 H2A 109.5 . . ?
C6 N2 H2B 109.5 . . ?
C6 N2 H2C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C6 C5 H5C 109.5 . . ?
N2 C6 C5 112.0(6) . . ?
N2 C6 H6 99.0 . . ?
N2 C6 H6 99.05(10) . 7_595 ?
N2 C6 C7 121.1(7) . . ?
C5 C6 H6 99.05(11) . 7_595 ?
C5 C6 H6 99.0 . . ?
H6 C6 H6 147.4 . 7_595 ?
C7 C6 C5 119.7(8) . . ?
C7 C6 H6 99.0 . . ?
C7 C6 H6 48.3(5) . 7_595 ?
C6 C7 H6 43.3(3) . 7_595 ?
C6 C7 H7A 109.3 . . ?
C6 C7 H7B 109.3 . . ?
C6 C7 C8 111.5(8) . . ?
H7A C7 H6 116.0 . 7_595 ?
H7A C7 H7B 108.0 . . ?
H7B C7 H6 66.6 . 7_595 ?
C8 C7 H6 133.4(11) . 7_595 ?
C8 C7 H7A 109.3 . . ?
C8 C7 H7B 109.3 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C2 N1 H1A 109.5 . . ?
C2 N1 H1B 109.5 . . ?
C2 N1 H1C 109.5 . . ?
H1D C1 H1E 109.5 . . ?
H1D C1 H1F 109.5 . . ?
H1E C1 H1F 109.5 . . ?
C2 C1 H1D 109.5 . . ?
C2 C1 H1E 109.5 . . ?
C2 C1 H1F 109.5 . . ?
N1 C2 H2 89.999(1) . 7_585 ?
N1 C2 H2 90.0 . . ?
C1 C2 N1 118.7(8) . . ?
C1 C2 H2 90.000(2) . 7_585 ?
C1 C2 H2 90.0 . . ?
C1 C2 C3 126.8(9) . . ?
H2 C2 H2 180.0 . 7_585 ?
C3 C2 N1 114.5(8) . . ?
C3 C2 H2 90.0 . . ?
C3 C2 H2 90.001(3) . 7_585 ?
C2 C3 H3A 105.8 . . ?
C2 C3 H3B 105.8 . . ?
H3A C3 H3B 106.2 . . ?
C4 C3 C2 126.2(10) . . ?
C4 C3 H3A 105.8 . . ?
C4 C3 H3B 105.8 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 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
N2 C6 C7 C8 155.7(6) . . . . ?
C5 C6 C7 C8 -56.6(10) . . . . ?
N1 C2 C3 C4 180.000(1) . . . . ?
C1 C2 C3 C4 0.000(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.704
_oxdiff_exptl_absorpt_empirical_full_min 0.251
