# 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_443K
_database_code_depnum_ccdc_archive 'CCDC 2416761'
loop_
_audit_author_name
_audit_author_address
'Zhangtian Xia'
;Nanchang University
China
;
_audit_update_record             
;
2025-01-14 deposited with the CCDC.	2025-02-11 downloaded from the CCDC.
;
_audit_creation_date             2025-01-13
_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                   12.3988(6)
_cell_length_b                   7.4445(4)
_cell_length_c                   21.6749(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2000.66(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3845
_cell_measurement_temperature    443.02(10)
_cell_measurement_theta_max      71.0540
_cell_measurement_theta_min      4.0870
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    17.418
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.13293
_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    1.593
_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  0.0449
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            8610
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.526
_diffrn_reflns_theta_min         4.079
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      443.02(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 0.943
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -91.00 -66.00   0.50    0.05    --  -77.03 108.00  -2.00   50
  2  ω    -57.00 -28.00   0.50    0.05    --  -77.03 108.00  -2.00   58
  3  ω    -37.00 -11.00   0.50    0.05    --  -59.02  68.00 -85.00   52
  4  ω    -58.00 -32.00   0.50    0.05    --  -77.03  68.00 -85.00   52
  5  ω    -48.00 -23.00   0.50    0.05    --  -77.03  61.00-150.00   50
  6  ω    -26.00  -1.00   0.50    0.05    --  -59.02  45.00-150.00   50
  7  ω    -48.00 -23.00   0.50    0.05    --  -77.03  61.00-180.00   50
  8  ω    -22.00   7.00   0.50    0.05    --  -50.85  45.00-180.00   58
  9  ω   -117.00 -80.00   0.50    0.05    --  -77.03 -56.00 -16.00   74
 10  ω    -31.00  -1.00   0.50    0.05    --  -59.02  56.00 125.00   60
 11  ω    -26.00  -1.00   0.50    0.05    --  -50.85  45.00  90.00   50
 12  ω     -2.00  23.00   0.50    0.05    --   58.44 -45.00-150.00   50
 13  ω     43.00  77.00   0.50    0.05    --   86.44 -77.00-120.00   68
 14  ω     50.00  75.00   0.50    0.05    --   93.56 -77.00 -90.00   50
 15  ω     41.00  75.00   0.50    0.05    --   86.44 -77.00 -60.00   68
 16  ω     44.00  69.00   0.50    0.05    --   93.56 -77.00 -30.00   50
 17  ω     47.00  72.00   0.50    0.05    --   93.56 -77.00   0.00   50
 18  ω      6.00  32.00   0.50    0.05    --   58.44 -56.00 -16.00   52
 19  ω     45.00  72.00   0.50    0.05    --   93.56 -77.00  90.00   54
 20  ω     10.00  35.00   0.50    0.05    --   58.44 -68.00 141.00   50
 21  ω     93.00 136.00   0.50    0.05    --   86.44  45.00 150.00   86
 22  ω    107.00 150.00   0.50    0.05    --   93.56 108.00  -2.00   86
 23  ω     96.00 133.00   0.50    0.05    --   93.56  68.00 -85.00   74
 24  ω    104.00 129.00   0.50    0.05    --   93.56 111.00-180.00   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      0.0766720000
_diffrn_orient_matrix_UB_12      0.0806681000
_diffrn_orient_matrix_UB_13      0.0485739000
_diffrn_orient_matrix_UB_21      -0.0936260000
_diffrn_orient_matrix_UB_22      0.1130119000
_diffrn_orient_matrix_UB_23      0.0261581000
_diffrn_orient_matrix_UB_31      -0.0284651000
_diffrn_orient_matrix_UB_32      -0.1533509000
_diffrn_orient_matrix_UB_33      0.0447872000
_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                1259
_reflns_number_total             2086
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.164
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     99
_refine_ls_number_reflns         2086
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0568
_refine_ls_restrained_S_all      1.081
_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)+(0.1031P)²+0.5128P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1662
_refine_ls_wR_factor_ref         0.1916
_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
 C8-C7 = C7-C6
 1.54 with sigma of 0.0002
 C7-C6 = C6-C5
 1.54 with sigma of 0.0002
 C3-C2 = C2-C1
 1.54 with sigma of 0.0002
 C4-C3 = C3-C2
 1.54 with sigma of 0.02
 C7-C5
 2.444 with sigma of 0.04
 C8-C6
 2.444 with sigma of 0.04
 C3-C1
 2.444 with sigma of 0.04
 C4-C2
 2.444 with sigma of 0.04
3. Rigid bond restraints
 C5, C6, C7, C8, C4, C3, C2, C1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Fixed Sof: H2A(0.5) H2B(0.5) H2C(0.5) H5B(0.5) H5C(0.5) H6A(0.5) H6B(0.5)
 H7B(0.5) H7A(0.5) H8A(0.5) H8B(0.5) H1A(0.5) H1B(0.5) H1C(0.5) H1E(0.5)
 H1F(0.5) H2D(0.5) H2E(0.5) H3A(0.5) H3B(0.5) H4A(0.5) H4B(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7B,H7A), C8(H8A,H8B), C2(H2D,H2E), C3(H3A,H3B), C4(H4A,H4B)
6.b Me refined with riding coordinates:
 C5(H5A,H5B,H5C), C1(H1D,H1E,H1F)
6.c Idealised Me refined as rotating group:
 N2(H2A,H2B,H2C), N1(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
Sn1 Sn 0.25372(4) 0.250000 0.48024(3) 0.0909(3) Uani 1 2 d S T P . .
Cl1 Cl 0.16441(15) 0.4837(3) 0.42346(11) 0.1279(7) Uani 1 1 d . . . . .
Cl2 Cl 0.10464(19) 0.250000 0.55240(14) 0.1257(10) Uani 1 2 d S T P . .
Cl3 Cl 0.34349(14) 0.0187(2) 0.54009(10) 0.1176(6) Uani 1 1 d . . . . .
Cl4 Cl 0.4036(2) 0.250000 0.41001(15) 0.1282(9) Uani 1 2 d S T P . .
N2 N 0.6001(7) -0.250000 0.9417(4) 0.143(3) Uani 1 2 d S T P . .
H2A H 0.653181 -0.178127 0.954158 0.172 Uiso 0.5 1 calc R U P A -1
H2B H 0.612387 -0.361130 0.955083 0.172 Uiso 0.5 1 calc R U P A -1
H2C H 0.537701 -0.210742 0.956777 0.172 Uiso 0.5 1 calc R U P A -1
C5 C 0.7925(5) -0.250000 0.7498(8) 0.387(19) Uani 1 2 d DS TU P . .
H5A H 0.793388 -0.250000 0.705513 0.580 Uiso 0.5 1 calc R U P B -1
H5B H 0.828757 -0.144709 0.764792 0.580 Uiso 0.5 1 calc R U P B -1
H5C H 0.828757 -0.355291 0.764792 0.580 Uiso 0.5 1 calc R U P B -1
C6 C 0.6750(5) -0.250000 0.77275(18) 0.360(17) Uani 1 2 d DS TU P . .
H6A H 0.635865 -0.356757 0.760208 0.432 Uiso 0.5 1 calc R U P . .
H6B H 0.635865 -0.143243 0.760208 0.432 Uiso 0.5 1 calc R U P . .
C7 C 0.7021(5) -0.250000 0.84208(17) 0.327(13) Uani 1 2 d DS TU P . .
H7B H 0.744242 -0.355659 0.852374 0.393 Uiso 0.5 1 calc R U P . .
H7A H 0.744242 -0.144341 0.852374 0.393 Uiso 0.5 1 calc R U P . .
C8 C 0.5958(5) -0.250000 0.8788(5) 0.240(8) Uani 1 2 d DS TU P . .
H8A H 0.554839 -0.145228 0.866150 0.288 Uiso 0.5 1 calc R U P . .
H8B H 0.554839 -0.354772 0.866150 0.288 Uiso 0.5 1 calc R U P . .
N1 N 0.5764(7) 0.250000 0.5763(4) 0.132(3) Uani 1 2 d S T P . .
H1A H 0.561608 0.138799 0.563772 0.158 Uiso 0.5 1 calc R U P C -1
H1B H 0.635037 0.289661 0.556921 0.158 Uiso 0.5 1 calc R U P C -1
H1C H 0.520900 0.321540 0.567570 0.158 Uiso 0.5 1 calc R U P C -1
C1 C 0.4107(5) 0.250000 0.7721(7) 0.41(2) Uani 1 2 d DS TU P . .
H1D H 0.412065 0.250000 0.816388 0.612 Uiso 0.5 1 calc R U P D -1
H1E H 0.373781 0.355291 0.757705 0.612 Uiso 0.5 1 calc R U P D -1
H1F H 0.373781 0.144709 0.757704 0.612 Uiso 0.5 1 calc R U P D -1
C2 C 0.5271(5) 0.250000 0.7473(2) 0.343(17) Uani 1 2 d DS TU P . .
H2D H 0.566884 0.143192 0.759043 0.412 Uiso 0.5 1 calc R U P . .
H2E H 0.566885 0.356808 0.759044 0.412 Uiso 0.5 1 calc R U P . .
C3 C 0.4953(12) 0.250000 0.6786(3) 0.313(16) Uani 1 2 d DS TU P . .
H3A H 0.452820 0.144244 0.668990 0.375 Uiso 0.5 1 calc R U P . .
H3B H 0.452820 0.355756 0.668990 0.375 Uiso 0.5 1 calc R U P . .
C4 C 0.5953(14) 0.250000 0.6426(9) 0.239(8) Uani 1 2 d DS TU P . .
H4A H 0.637304 0.355271 0.653446 0.287 Uiso 0.5 1 calc R U P . .
H4B H 0.637304 0.144729 0.653446 0.287 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 Cl1 2.4018(18) 7_565 ?
Sn1 Cl1 2.4018(18) . ?
Sn1 Cl2 2.421(2) . ?
Sn1 Cl3 2.4263(18) . ?
Sn1 Cl3 2.4263(18) 7_565 ?
Sn1 Cl4 2.402(3) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?
N2 C8 1.364(12) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C5 C6 1.5400(2) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.54000(17) . ?
C7 H7B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 C8 1.5400(2) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N1 C4 1.457(19) . ?
C1 H1D 0.9600 . ?
C1 H1E 0.9600 . ?
C1 H1F 0.9600 . ?
C1 C2 1.5400(2) . ?
C2 H2D 0.9700 . ?
C2 H2E 0.9700 . ?
C2 C3 1.5400(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.464(15) . ?
C4 H4A 0.9700 . ?
C4 H4B 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
Cl1 Sn1 Cl1 92.86(10) 7_565 . ?
Cl1 Sn1 Cl2 88.80(7) 7_565 . ?
Cl1 Sn1 Cl2 88.79(7) . . ?
Cl1 Sn1 Cl3 178.46(7) . . ?
Cl1 Sn1 Cl3 88.35(8) 7_565 . ?
Cl1 Sn1 Cl3 178.46(7) 7_565 7_565 ?
Cl1 Sn1 Cl3 88.35(8) . 7_565 ?
Cl1 Sn1 Cl4 91.83(8) 7_565 . ?
Cl2 Sn1 Cl3 90.28(7) . . ?
Cl2 Sn1 Cl3 90.28(7) . 7_565 ?
Cl3 Sn1 Cl3 90.42(10) . 7_565 ?
Cl4 Sn1 Cl1 91.83(8) . . ?
Cl4 Sn1 Cl2 179.09(10) . . ?
Cl4 Sn1 Cl3 89.08(7) . 7_565 ?
Cl4 Sn1 Cl3 89.08(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 . . ?
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 112.5 . . ?
C5 C6 H6B 112.5 . . ?
C5 C6 C7 96.2(8) . . ?
H6A C6 H6B 110.0 . . ?
C7 C6 H6A 112.5 . . ?
C7 C6 H6B 112.5 . . ?
C6 C7 H7B 110.0 . . ?
C6 C7 H7A 110.0 . . ?
H7B C7 H7A 108.4 . . ?
C8 C7 C6 108.5(6) . . ?
C8 C7 H7B 110.0 . . ?
C8 C7 H7A 110.0 . . ?
N2 C8 C7 118.8(7) . . ?
N2 C8 H8A 107.6 . . ?
N2 C8 H8B 107.6 . . ?
C7 C8 H8A 107.6 . . ?
C7 C8 H8B 107.6 . . ?
H8A C8 H8B 107.0 . . ?
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 112.6 . . ?
C1 C2 H2E 112.6 . . ?
C1 C2 C3 95.7(8) . . ?
H2D C2 H2E 110.1 . . ?
C3 C2 H2D 112.6 . . ?
C3 C2 H2E 112.6 . . ?
C2 C3 H3A 110.2 . . ?
C2 C3 H3B 110.2 . . ?
H3A C3 H3B 108.5 . . ?
C4 C3 C2 107.4(12) . . ?
C4 C3 H3A 110.2 . . ?
C4 C3 H3B 110.2 . . ?
N1 C4 C3 112.9(14) . . ?
N1 C4 H4A 109.0 . . ?
N1 C4 H4B 109.0 . . ?
C3 C4 H4A 109.0 . . ?
C3 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?

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 180.000(2) . . . . ?
C6 C7 C8 N2 180.000(3) . . . . ?
C1 C2 C3 C4 180.000(4) . . . . ?
C2 C3 C4 N1 180.000(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 4.185
_oxdiff_exptl_absorpt_empirical_full_min 0.490
####################################################################### 
# 
# 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_173K
_database_code_depnum_ccdc_archive 'CCDC 2417969'
loop_
_audit_author_name
_audit_author_address
'Zhangtian Xia'
;Nanchang University
China
;
_audit_update_record             
;
2025-01-19 deposited with the CCDC.	2025-02-11 downloaded from the CCDC.
;
_audit_creation_date             2025-01-19
_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, 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                   12.5723(2)
_cell_length_b                   7.25440(10)
_cell_length_c                   20.2943(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1850.93(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4910
_cell_measurement_temperature    172.99(10)
_cell_measurement_theta_max      72.4850
_cell_measurement_theta_min      4.3450
_shelx_estimated_absorpt_T_max   0.255
_shelx_estimated_absorpt_T_min   0.255
_exptl_absorpt_coefficient_mu    18.827
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46405
_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            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            7786
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.098
_diffrn_reflns_theta_min         4.136
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      172.99(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 0.996
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -100.00 -56.00   0.50    0.05    --  -60.72 -15.00-180.00   88
  2  ω   -116.00 -67.00   0.50    0.05    --  -75.57 -15.00-180.00   98
  3  ω    -99.00 -44.00   0.50    0.05    --  -60.72 -15.00-120.00  110
  4  ω   -110.00 -67.00   0.50    0.05    --  -75.57 -15.00-120.00   86
  5  ω    -68.00 -41.00   0.50    0.05    --  -60.72 -14.00 -75.00   54
  6  ω   -106.00 -71.00   0.50    0.05    --  -75.57 -14.00 -75.00   70
  7  ω    -71.00 -34.00   0.50    0.05    --  -74.06 113.00-122.00   74
  8  ω    -96.00 -41.00   0.50    0.05    --  -79.16 115.00 120.83  110
  9  ω   -102.00 -38.00   0.50    0.05    --  -75.57 134.00 135.00  128
 10  ω    -88.00 -62.00   0.50    0.05    --  -60.72 134.00 135.00   52
 11  ω    -56.00 -30.00   0.50    0.05    --  -60.72 134.00 135.00   52
 12  ω     25.00  67.00   0.50    0.05    --   60.63-113.00 146.00   84
 13  ω     53.00  86.00   0.50    0.05    --   75.17-125.00-180.00   66
;
_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      0.0257616000
_diffrn_orient_matrix_UB_12      -0.2039293000
_diffrn_orient_matrix_UB_13      0.0139112000
_diffrn_orient_matrix_UB_21      -0.1197911000
_diffrn_orient_matrix_UB_22      -0.0443230000
_diffrn_orient_matrix_UB_23      0.0021764000
_diffrn_orient_matrix_UB_31      0.0013600000
_diffrn_orient_matrix_UB_32      -0.0390567000
_diffrn_orient_matrix_UB_33      -0.0746108000
_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                1760
_reflns_number_total             1927
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.149
_refine_diff_density_min         -1.312
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     105
_refine_ls_number_reflns         1927
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0452
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.049
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0640P)²+7.8992P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1226
_refine_ls_wR_factor_ref         0.1250
_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-C8 = C7-C6 = C5-C6 = C4-C3 = C3-C2 = C1-C2
 1.54 with sigma of 0.0002
3. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C8) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C5) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: H1B(0.5) H1C(0.5) H1D(0.5) H1E(0.5) H1F(0.5) H2(0.5) H3B(0.5)
 H3A(0.5) H4A(0.5) H4B(0.5) H4C(0.5) 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)
5.a Ternary CH refined with riding coordinates:
 C2(H2), C6(H6)
5.b Secondary CH2 refined with riding coordinates:
 C3(H3B,H3A), C7(H7A,H7B)
5.c Me refined with riding coordinates:
 N1(H1A,H1B,H1C)
5.d Idealised Me refined as rotating group:
 C1(H1D,H1E,H1F), C4(H4A,H4B,H4C), N2(H2A,H2B,H2C), C5(H5A,H5B,H5C), C8(H8A,
 H8B,H8C)
;
_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
Sn1 Sn 0.75332(3) 0.750000 0.52063(2) 0.02417(19) Uani 1 2 d S T P . .
Cl1 Cl 0.85831(12) 0.98921(19) 0.57083(7) 0.0512(4) Uani 1 1 d . . . . .
Cl2 Cl 0.87365(15) 0.750000 0.42702(10) 0.0467(5) Uani 1 2 d S T P . .
Cl3 Cl 0.64598(11) 0.5144(2) 0.46777(7) 0.0513(4) Uani 1 1 d . . . . .
Cl4 Cl 0.62800(17) 0.750000 0.61160(10) 0.0485(5) Uani 1 2 d S T P . .
N1 N 0.8958(6) 1.250000 0.4265(3) 0.0459(16) Uani 1 2 d S T P . .
H1A H 0.967659 1.250000 0.431825 0.055 Uiso 0.5 1 calc R U P A -1
H1B H 0.867791 1.352422 0.445739 0.055 Uiso 0.5 1 calc R U P A -1
H1C H 0.867791 1.147578 0.445739 0.055 Uiso 0.5 1 calc R U P A -1
C1 C 0.9608(5) 1.250000 0.3093(3) 0.073(3) Uani 1 2 d DS TU P . .
H1D H 0.985561 1.123537 0.302071 0.109 Uiso 0.5 1 calc R U P B -1
H1E H 1.020208 1.326333 0.324490 0.109 Uiso 0.5 1 calc R U P B -1
H1F H 0.932802 1.300130 0.267934 0.109 Uiso 0.5 1 calc R U P B -1
C2 C 0.8723(3) 1.250000 0.3618(3) 0.072(3) Uani 1 2 d DS TU P . .
H2 H 0.872282 1.387847 0.361773 0.086 Uiso 0.5 1 calc R U P . .
C3 C 0.7542(3) 1.250000 0.3416(3) 0.081(4) Uani 1 2 d DS TU P . .
H3B H 0.721765 1.359305 0.362796 0.097 Uiso 0.5 1 calc R U P . .
H3A H 0.721765 1.140695 0.362796 0.097 Uiso 0.5 1 calc R U P . .
C4 C 0.7154(9) 1.250000 0.2696(3) 0.105(5) Uani 1 2 d DS TU P . .
H4A H 0.767325 1.185659 0.241912 0.158 Uiso 0.5 1 calc R U P C -1
H4B H 0.707585 1.377362 0.254273 0.158 Uiso 0.5 1 calc R U P C -1
H4C H 0.646593 1.186979 0.266893 0.158 Uiso 0.5 1 calc R U P C -1
N2 N 0.9349(5) 0.750000 0.0909(3) 0.061(2) Uani 1 2 d S T P F .
H2A H 0.921632 0.866727 0.076659 0.074 Uiso 0.5 1 calc R U P D -1
H2B H 0.879972 0.675161 0.079213 0.074 Uiso 0.5 1 calc R U P D -1
H2C H 0.996064 0.708112 0.072094 0.074 Uiso 0.5 1 calc R U P D -1
C5 C 0.8373(4) 0.750000 0.1942(3) 0.057(2) Uani 1 2 d DS TU P F .
H5A H 0.847551 0.778456 0.240986 0.085 Uiso 0.5 1 calc R U P E -1
H5B H 0.804282 0.628259 0.189827 0.085 Uiso 0.5 1 calc R U P E -1
H5C H 0.791083 0.843284 0.174221 0.085 Uiso 0.5 1 calc R U P E -1
C6 C 0.9458(3) 0.750000 0.1590(3) 0.054(2) Uani 1 2 d DS TU P . .
H6 H 0.966132 0.618084 0.165779 0.064 Uiso 0.5 1 calc R U P F .
C7 C 1.0394(5) 0.8437(9) 0.1947(2) 0.045(3) Uani 0.5 1 d D U P F -1
H7A H 1.024033 0.976372 0.200992 0.054 Uiso 0.5 1 calc R U P F -1
H7B H 1.104930 0.832133 0.168048 0.054 Uiso 0.5 1 calc R U P F -1
C8 C 1.0553(8) 0.750000 0.2621(2) 0.075(3) Uani 1 2 d DS TU P . .
H8A H 0.985787 0.725184 0.282144 0.113 Uiso 0.5 1 calc R U P F -1
H8B H 1.096398 0.831500 0.291009 0.113 Uiso 0.5 1 calc R U P F -1
H8C H 1.093735 0.633715 0.256122 0.113 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 2.4066(13) 7_575 ?
Sn1 Cl1 2.4066(13) . ?
Sn1 Cl2 2.4286(17) . ?
Sn1 Cl3 2.4277(13) . ?
Sn1 Cl3 2.4277(13) 7_575 ?
Sn1 Cl4 2.4270(17) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 H1C 0.9100 . ?
N1 C2 1.347(8) . ?
C1 H1D 0.9800 . ?
C1 H1E 0.9800 . ?
C1 H1F 0.9800 . ?
C1 C2 1.5399(2) . ?
C2 H2 1.0000 7_585 ?
C2 H2 1.0000 . ?
C2 C3 1.5399(2) . ?
C3 H3B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 C4 1.5400(2) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 H2C 0.9100 . ?
N2 C6 1.389(8) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C5 C6 1.5400(2) . ?
C6 H6 1.0000 7_575 ?
C6 H6 1.0000 . ?
C6 C7 1.5400(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.5400(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?

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 92.28(8) 7_575 . ?
Cl1 Sn1 Cl2 89.40(5) 7_575 . ?
Cl1 Sn1 Cl2 89.40(5) . . ?
Cl1 Sn1 Cl3 178.49(5) 7_575 7_575 ?
Cl1 Sn1 Cl3 89.10(6) 7_575 . ?
Cl1 Sn1 Cl3 89.10(6) . 7_575 ?
Cl1 Sn1 Cl3 178.49(5) . . ?
Cl1 Sn1 Cl4 91.95(5) 7_575 . ?
Cl1 Sn1 Cl4 91.95(5) . . ?
Cl3 Sn1 Cl2 90.03(5) . . ?
Cl3 Sn1 Cl2 90.03(5) 7_575 . ?
Cl3 Sn1 Cl3 89.50(8) 7_575 . ?
Cl4 Sn1 Cl2 178.05(7) . . ?
Cl4 Sn1 Cl3 88.58(5) . 7_575 ?
Cl4 Sn1 Cl3 88.59(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 C1 121.1(5) . . ?
N1 C2 H2 90.0 . . ?
N1 C2 H2 90.001(1) . 7_585 ?
N1 C2 C3 118.1(5) . . ?
C1 C2 H2 89.997(1) . 7_585 ?
C1 C2 H2 90.0 . . ?
H2 C2 H2 180.0 . 7_585 ?
C3 C2 C1 120.8(5) . . ?
C3 C2 H2 90.002(2) . 7_585 ?
C3 C2 H2 90.0 . . ?
C2 C3 H3B 106.4 . . ?
C2 C3 H3A 106.4 . . ?
C2 C3 C4 123.9(6) . . ?
H3B C3 H3A 106.4 . . ?
C4 C3 H3B 106.4 . . ?
C4 C3 H3A 106.4 . . ?
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 . . ?
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(5) . . ?
N2 C6 H6 99.34(8) . 7_575 ?
N2 C6 H6 99.3 . . ?
N2 C6 C7 123.0(4) . . ?
C5 C6 H6 99.3 . . ?
C5 C6 H6 99.33(8) . 7_575 ?
H6 C6 H6 146.3 . 7_575 ?
C7 C6 C5 117.2(5) . . ?
C7 C6 H6 47.0(3) . 7_575 ?
C7 C6 H6 99.3 . . ?
C6 C7 H6 40.445(13) . 7_575 ?
C6 C7 H7A 109.9 . . ?
C6 C7 H7B 109.9 . . ?
C6 C7 C8 108.8(5) . . ?
H7A C7 H6 70.6 . 7_575 ?
H7A C7 H7B 108.3 . . ?
H7B C7 H6 114.6 . 7_575 ?
C8 C7 H6 132.7(7) . 7_575 ?
C8 C7 H7A 109.9 . . ?
C8 C7 H7B 109.9 . . ?
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 . . ?

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
N1 C2 C3 C4 180.000(1) . . . . ?
C1 C2 C3 C4 0.000(1) . . . . ?
N2 C6 C7 C8 -155.2(4) . . . . ?
C5 C6 C7 C8 58.1(6) . . . . ?

_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 1.799
_oxdiff_exptl_absorpt_empirical_full_min 0.670
