#------------------------------------------------------------------------------
#$Date: 2021-09-06 11:14:06 +0200 (Mon 06 de Sep de 2021) $
#$Revision: 268551 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/86/7128642.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7128642
loop_
_publ_author_name
'Peng, Hui'
'Wang, Xinxin'
'Zhang, Zhenheng'
'Tian, Ye'
'Xiao, Yonghao'
'Hu, Jinming'
'Wang, Jianping'
'Zou, Bingsuo'
_publ_section_title
;
 Bulk assembly of a 0D organic tin(ii)chloride hybrid with high anti-water
 stability.
;
_journal_issue                   66
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8162
_journal_page_last               8165
_journal_paper_doi               10.1039/d1cc02814f
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'Cl3 Sn, C16 H36 N'
_chemical_formula_sum            'C16 H36 Cl3 N Sn'
_chemical_formula_weight         467.50
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-01-05
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2021-05-28 deposited with the CCDC.	2021-07-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.528(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7485(5)
_cell_length_b                   13.2735(5)
_cell_length_c                   18.4175(10)
_cell_measurement_reflns_used    7140
_cell_measurement_temperature    220.01(10)
_cell_measurement_theta_max      24.9880
_cell_measurement_theta_min      1.8800
_cell_volume                     2307.0(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      220.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.845
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00  67.00   0.50   10.00    --  -11.40  45.00   1.96  170
  2  ω    -73.00  16.00   0.50   10.00    --  -11.40  45.00  93.02  178
  3  ω     31.00  78.00   0.50   10.00    --  -11.40  45.00  93.02   94
  4  ω    -98.00 -31.00   0.50   10.00    --  -11.40  45.00   1.96  134
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0324383000
_diffrn_orient_matrix_UB_12      0.0120197000
_diffrn_orient_matrix_UB_13      0.0293426000
_diffrn_orient_matrix_UB_21      -0.0312510000
_diffrn_orient_matrix_UB_22      -0.0486113000
_diffrn_orient_matrix_UB_23      -0.0030416000
_diffrn_orient_matrix_UB_31      0.0601353000
_diffrn_orient_matrix_UB_32      -0.0185968000
_diffrn_orient_matrix_UB_33      0.0267454000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0174
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.845
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            19216
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.845
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.998
_diffrn_reflns_theta_min         1.913
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.451
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56095
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.45i (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.865
_refine_diff_density_min         -1.071
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         6208
_refine_ls_number_restraints     97
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.1087
_refine_ls_R_factor_gt           0.0742
_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)+(0.0961P)²+3.3463P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2097
_refine_ls_wR_factor_ref         0.2304
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3848
_reflns_number_total             6208
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc02814f2.cif
_cod_data_source_block           mx9074
_cod_depositor_comments          'Adding full bibliography for 7128642.cif.'
_cod_database_code               7128642
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CHNClSn
_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.
;
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C6-C5 = C6A-C5A = C7-C6A = C7-C6
 1.54 with sigma of 0.01
 C20-C19 = C20A-C19 = C21A-C20A = C21-C20
 1.54 with sigma of 0.02
 C19-C18
 1.54 with sigma of 0.01
 C21-C19
 2.5 with sigma of 0.02
 C19-C21A
 2.5 with sigma of 0.02
 C20A-C18
 2.5 with sigma of 0.02
 C18-C20
 2.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C20 \\sim C21 \\sim C20A \\sim C21A: within 1.7A with sigma of 0.02 and sigma
for terminal atoms of 0.04 within 1.7A
C7 \\sim C6 \\sim C5 \\sim C6A \\sim C5A: within 1.7A with sigma of 0.02 and
sigma for terminal atoms of 0.04 within 1.7A
4. Others
 Sof(H7BC)=Sof(H7BD)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=
 Sof(H5AC)=1-FVAR(1)
 Sof(H7AA)=Sof(H7AB)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(C5)=Sof(H5A)=Sof(H5B)=
 Sof(H5C)=FVAR(1)
 Sof(H19C)=Sof(H19D)=Sof(C20A)=Sof(H20C)=Sof(H20D)=Sof(C21A)=Sof(H21D)=
 Sof(H21E)=Sof(H21F)=1-FVAR(2)
 Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H19A)=Sof(H19B)=Sof(C21)=Sof(H21A)=Sof(H21B)=
 Sof(H21C)=FVAR(2)
5.a Riding coordinates:
 C21(H21A,H21B,H21C), C21A(H21D,H21E,H21F)
5.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B), C14(H14A,H14B), C8(H8A,H8B), C18(H18A,H18B),
 C15(H15A,H15B), C12(H12A,H12B), C16(H16A,H16B), C20(H20A,H20B), C7(H7AA,H7AB),
 C7(H7BC,H7BD), C19(H19A,H19B), C19(H19C,H19D), C6(H6A,H6B), C6A(H6AA,H6AB),
 C20A(H20C,H20D)
5.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C17(H17A,H17B,H17C), C5(H5A,H5B,H5C), C5A(H5AA,H5AB,H5AC)
;
_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 1.464
_oxdiff_exptl_absorpt_empirical_full_min 0.622
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'
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 1.04028(5) 0.71978(3) 0.85201(3) 0.0919(2) Uani 1 1 d . . . . .
Cl2 Cl 1.13856(19) 0.86718(14) 0.92554(10) 0.0992(5) Uani 1 1 d . . . . .
Cl3 Cl 0.8076(2) 0.73019(17) 0.87537(12) 0.1078(6) Uani 1 1 d . . . . .
Cl4 Cl 0.9732(4) 0.8106(3) 0.73476(12) 0.2027(19) Uani 1 1 d . . . . .
N9 N 0.4939(5) 0.6833(4) 0.6451(2) 0.0696(11) Uani 1 1 d . . . . .
C10 C 0.5653(7) 0.7840(4) 0.6511(3) 0.0783(15) Uani 1 1 d . . . . .
H10A H 0.649014 0.781250 0.692714 0.094 Uiso 1 1 calc R U . . .
H10B H 0.501777 0.833389 0.663823 0.094 Uiso 1 1 calc R U . . .
C11 C 0.6095(7) 0.8217(5) 0.5834(3) 0.0797(15) Uani 1 1 d . . . . .
H11A H 0.529308 0.819058 0.539810 0.096 Uiso 1 1 calc R U . . .
H11B H 0.683496 0.778657 0.573840 0.096 Uiso 1 1 calc R U . . .
C14 C 0.5827(6) 0.6031(4) 0.6218(4) 0.0799(15) Uani 1 1 d . . . . .
H14A H 0.531515 0.539912 0.618343 0.096 Uiso 1 1 calc R U . . .
H14B H 0.591502 0.619340 0.571815 0.096 Uiso 1 1 calc R U . . .
C8 C 0.3548(6) 0.6855(7) 0.5858(4) 0.095(2) Uani 1 1 d . . . . .
H8A H 0.378892 0.696864 0.538418 0.114 Uiso 1 1 calc R U . . .
H8B H 0.316859 0.617681 0.583465 0.114 Uiso 1 1 calc R U . . .
C18 C 0.4713(7) 0.6645(6) 0.7212(3) 0.097(2) Uani 1 1 d D . . . .
H18A H 0.563851 0.659552 0.756181 0.116 Uiso 1 1 calc R U . . .
H18B H 0.425239 0.723482 0.735291 0.116 Uiso 1 1 calc R U . . .
C15 C 0.7280(7) 0.5868(6) 0.6707(5) 0.100(2) Uani 1 1 d . . . . .
H15A H 0.722309 0.560898 0.719133 0.120 Uiso 1 1 calc R U . . .
H15B H 0.779479 0.650023 0.678634 0.120 Uiso 1 1 calc R U . . .
C12 C 0.6635(9) 0.9293(5) 0.5958(5) 0.107(2) Uani 1 1 d . . . . .
H12A H 0.587046 0.972401 0.602254 0.128 Uiso 1 1 calc R U . . .
H12B H 0.738501 0.932142 0.641749 0.128 Uiso 1 1 calc R U . . .
C13 C 0.7189(11) 0.9691(6) 0.5325(5) 0.124(3) Uani 1 1 d . . . . .
H13A H 0.643059 0.972345 0.487806 0.186 Uiso 1 1 calc R U . . .
H13B H 0.791799 0.925202 0.524368 0.186 Uiso 1 1 calc R U . . .
H13C H 0.757271 1.035339 0.544917 0.186 Uiso 1 1 calc R U . . .
C16 C 0.8057(10) 0.5103(7) 0.6316(7) 0.147(4) Uani 1 1 d . . . . .
H16A H 0.750713 0.448603 0.622224 0.176 Uiso 1 1 calc R U . . .
H16B H 0.810861 0.537516 0.583523 0.176 Uiso 1 1 calc R U . . .
C20 C 0.314(4) 0.590(4) 0.7963(19) 0.175(10) Uani 0.150(15) 1 d D U P A 1
H20A H 0.271807 0.656874 0.792572 0.211 Uiso 0.150(15) 1 calc R U P A 1
H20B H 0.239344 0.540825 0.792364 0.211 Uiso 0.150(15) 1 calc R U P A 1
C7 C 0.2460(9) 0.7477(10) 0.5861(5) 0.148(4) Uani 1 1 d D U . . .
H7AA H 0.265204 0.815246 0.571101 0.177 Uiso 0.593(17) 1 calc R U P B 1
H7AB H 0.227761 0.750499 0.635436 0.177 Uiso 0.593(17) 1 calc R U P B 1
H7BC H 0.288513 0.814031 0.595314 0.177 Uiso 0.407(17) 1 calc R U P B 2
H7BD H 0.217005 0.730106 0.631130 0.177 Uiso 0.407(17) 1 calc R U P B 2
C19 C 0.3880(10) 0.5749(7) 0.7328(5) 0.128(3) Uani 1 1 d D . . . .
H19A H 0.450679 0.517115 0.744394 0.154 Uiso 0.150(15) 1 calc R U P A 1
H19B H 0.317250 0.560375 0.686640 0.154 Uiso 0.150(15) 1 calc R U P A 1
H19C H 0.430577 0.513424 0.720054 0.154 Uiso 0.850(15) 1 calc R U P A 2
H19D H 0.291299 0.579278 0.702393 0.154 Uiso 0.850(15) 1 calc R U P A 2
C6 C 0.1176(14) 0.7000(14) 0.5276(10) 0.147(6) Uani 0.593(17) 1 d D U P B 1
H6A H 0.136664 0.695428 0.478529 0.177 Uiso 0.593(17) 1 calc R U P B 1
H6B H 0.096342 0.633225 0.543305 0.177 Uiso 0.593(17) 1 calc R U P B 1
C17 C 0.9480(12) 0.4864(10) 0.6751(8) 0.171(5) Uani 1 1 d . . . . .
H17A H 0.988497 0.436126 0.649221 0.256 Uiso 1 1 calc R U . . .
H17B H 0.944278 0.461206 0.723381 0.256 Uiso 1 1 calc R U . . .
H17C H 1.005405 0.546093 0.681284 0.256 Uiso 1 1 calc R U . . .
C21 C 0.423(7) 0.579(8) 0.8716(12) 0.174(13) Uani 0.150(15) 1 d D U P A 1
H21A H 0.378150 0.550923 0.907811 0.260 Uiso 0.150(15) 1 d R U P A 1
H21B H 0.460860 0.644173 0.888261 0.260 Uiso 0.150(15) 1 d R U P A 1
H21C H 0.498140 0.535483 0.865931 0.260 Uiso 0.150(15) 1 d R U P A 1
C5 C -0.0045(14) 0.7731(15) 0.5267(10) 0.155(7) Uani 0.593(17) 1 d D U P B 1
H5A H 0.009855 0.834114 0.501621 0.232 Uiso 0.593(17) 1 calc R U P B 1
H5B H -0.007492 0.788184 0.577231 0.232 Uiso 0.593(17) 1 calc R U P B 1
H5C H -0.092456 0.742703 0.500562 0.232 Uiso 0.593(17) 1 calc R U P B 1
C6A C 0.106(2) 0.765(2) 0.5259(17) 0.152(7) Uani 0.407(17) 1 d D U P B 2
H6AA H 0.051560 0.820936 0.537694 0.182 Uiso 0.407(17) 1 calc R U P B 2
H6AB H 0.120031 0.772686 0.475909 0.182 Uiso 0.407(17) 1 calc R U P B 2
C5A C 0.042(3) 0.662(2) 0.5374(16) 0.180(10) Uani 0.407(17) 1 d D U P B 2
H5AA H -0.026837 0.643509 0.492385 0.270 Uiso 0.407(17) 1 calc R U P B 2
H5AB H -0.002933 0.666986 0.578075 0.270 Uiso 0.407(17) 1 calc R U P B 2
H5AC H 0.115728 0.612664 0.548932 0.270 Uiso 0.407(17) 1 calc R U P B 2
C20A C 0.3925(12) 0.5775(11) 0.8202(6) 0.160(6) Uani 0.850(15) 1 d D U P A 2
H20C H 0.489250 0.571580 0.850338 0.192 Uiso 0.850(15) 1 calc R U P A 2
H20D H 0.352928 0.640186 0.832985 0.192 Uiso 0.850(15) 1 calc R U P A 2
C21A C 0.3069(15) 0.4911(11) 0.8337(7) 0.178(7) Uani 0.850(15) 1 d D U P A 2
H21D H 0.209245 0.502092 0.808537 0.266 Uiso 0.850(15) 1 d R U P A 2
H21E H 0.316075 0.484131 0.886617 0.266 Uiso 0.850(15) 1 d R U P A 2
H21F H 0.339865 0.430741 0.814837 0.266 Uiso 0.850(15) 1 d R U P A 2
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'
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 Cl2 96.37(7) . . ?
Cl4 Sn1 Cl2 94.39(9) . . ?
Cl4 Sn1 Cl3 94.29(11) . . ?
C10 N9 C14 111.3(4) . . ?
C10 N9 C8 110.6(5) . . ?
C14 N9 C8 106.5(5) . . ?
C18 N9 C10 104.8(5) . . ?
C18 N9 C14 112.4(5) . . ?
C18 N9 C8 111.4(5) . . ?
N9 C10 H10A 108.0 . . ?
N9 C10 H10B 108.0 . . ?
N9 C10 C11 117.3(5) . . ?
H10A C10 H10B 107.2 . . ?
C11 C10 H10A 108.0 . . ?
C11 C10 H10B 108.0 . . ?
C10 C11 H11A 109.6 . . ?
C10 C11 H11B 109.6 . . ?
C10 C11 C12 110.4(5) . . ?
H11A C11 H11B 108.1 . . ?
C12 C11 H11A 109.6 . . ?
C12 C11 H11B 109.6 . . ?
N9 C14 H14A 108.0 . . ?
N9 C14 H14B 108.0 . . ?
H14A C14 H14B 107.2 . . ?
C15 C14 N9 117.3(5) . . ?
C15 C14 H14A 108.0 . . ?
C15 C14 H14B 108.0 . . ?
N9 C8 H8A 106.1 . . ?
N9 C8 H8B 106.1 . . ?
H8A C8 H8B 106.3 . . ?
C7 C8 N9 125.0(7) . . ?
C7 C8 H8A 106.1 . . ?
C7 C8 H8B 106.1 . . ?
N9 C18 H18A 107.6 . . ?
N9 C18 H18B 107.6 . . ?
H18A C18 H18B 107.0 . . ?
C19 C18 N9 118.9(6) . . ?
C19 C18 H18A 107.6 . . ?
C19 C18 H18B 107.6 . . ?
C14 C15 H15A 110.0 . . ?
C14 C15 H15B 110.0 . . ?
C14 C15 C16 108.4(7) . . ?
H15A C15 H15B 108.4 . . ?
C16 C15 H15A 110.0 . . ?
C16 C15 H15B 110.0 . . ?
C11 C12 H12A 109.0 . . ?
C11 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
C13 C12 C11 113.1(6) . . ?
C13 C12 H12A 109.0 . . ?
C13 C12 H12B 109.0 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C16 H16A 108.9 . . ?
C15 C16 H16B 108.9 . . ?
H16A C16 H16B 107.7 . . ?
C17 C16 C15 113.5(10) . . ?
C17 C16 H16A 108.9 . . ?
C17 C16 H16B 108.9 . . ?
H20A C20 H20B 108.3 . . ?
C19 C20 H20A 109.9 . . ?
C19 C20 H20B 109.9 . . ?
C21 C20 H20A 109.9 . . ?
C21 C20 H20B 109.9 . . ?
C21 C20 C19 109.1(19) . . ?
C8 C7 H7AA 110.9 . . ?
C8 C7 H7AB 110.9 . . ?
C8 C7 H7BC 104.8 . . ?
C8 C7 H7BD 104.8 . . ?
C8 C7 C6 104.1(10) . . ?
C8 C7 C6A 130.1(18) . . ?
H7AA C7 H7AB 108.9 . . ?
H7BC C7 H7BD 105.8 . . ?
C6 C7 H7AA 110.9 . . ?
C6 C7 H7AB 110.9 . . ?
C6A C7 H7BC 104.8 . . ?
C6A C7 H7BD 104.8 . . ?
C18 C19 C20 112.4(17) . . ?
C18 C19 H19A 109.1 . . ?
C18 C19 H19B 109.1 . . ?
C18 C19 H19C 110.9 . . ?
C18 C19 H19D 110.9 . . ?
C18 C19 C20A 104.4(8) . . ?
C20 C19 H19A 109.1 . . ?
C20 C19 H19B 109.1 . . ?
H19A C19 H19B 107.9 . . ?
H19C C19 H19D 108.9 . . ?
C20A C19 H19C 110.9 . . ?
C20A C19 H19D 110.9 . . ?
C7 C6 H6A 111.0 . . ?
C7 C6 H6B 111.0 . . ?
H6A C6 H6B 109.0 . . ?
C5 C6 C7 103.7(11) . . ?
C5 C6 H6A 111.0 . . ?
C5 C6 H6B 111.0 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C20 C21 H21A 109.6 . . ?
C20 C21 H21B 109.1 . . ?
C20 C21 H21C 109.7 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C6 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6A H6AA 112.7 . . ?
C7 C6A H6AB 112.7 . . ?
H6AA C6A H6AB 110.2 . . ?
C5A C6A C7 95.0(15) . . ?
C5A C6A H6AA 112.7 . . ?
C5A C6A H6AB 112.7 . . ?
C6A C5A H5AA 109.5 . . ?
C6A C5A H5AB 109.5 . . ?
C6A C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C19 C20A H20C 110.5 . . ?
C19 C20A H20D 110.5 . . ?
H20C C20A H20D 108.7 . . ?
C21A C20A C19 106.2(10) . . ?
C21A C20A H20C 110.5 . . ?
C21A C20A H20D 110.5 . . ?
C20A C21A H21D 109.5 . . ?
C20A C21A H21E 109.4 . . ?
C20A C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
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 2.4349(19) . ?
Sn1 Cl3 2.416(2) . ?
Sn1 Cl4 2.416(3) . ?
N9 C10 1.498(8) . ?
N9 C14 1.500(7) . ?
N9 C8 1.513(7) . ?
N9 C18 1.495(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.504(9) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.520(9) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.492(9) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C7 1.346(12) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.485(8) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.549(12) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.498(11) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.452(14) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C19 1.534(19) . ?
C20 C21 1.53(2) . ?
C7 H7AA 0.9700 . ?
C7 H7AB 0.9700 . ?
C7 H7BC 0.9700 . ?
C7 H7BD 0.9700 . ?
C7 C6 1.565(9) . ?
C7 C6A 1.544(10) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C19 H19D 0.9700 . ?
C19 C20A 1.601(11) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C5 1.532(10) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C21 H21A 0.9601 . ?
C21 H21B 0.9599 . ?
C21 H21C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6A H6AA 0.9700 . ?
C6A H6AB 0.9700 . ?
C6A C5A 1.531(10) . ?
C5A H5AA 0.9600 . ?
C5A H5AB 0.9600 . ?
C5A H5AC 0.9600 . ?
C20A H20C 0.9700 . ?
C20A H20D 0.9700 . ?
C20A C21A 1.476(15) . ?
C21A H21D 0.9601 . ?
C21A H21E 0.9601 . ?
C21A H21F 0.9599 . ?
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
N9 C10 C11 C12 173.2(6) . . . . ?
N9 C14 C15 C16 -173.6(6) . . . . ?
N9 C8 C7 C6 -164.6(10) . . . . ?
N9 C8 C7 C6A 173.2(16) . . . . ?
N9 C18 C19 C20 -152(2) . . . . ?
N9 C18 C19 C20A 177.7(7) . . . . ?
C10 N9 C14 C15 58.3(7) . . . . ?
C10 N9 C8 C7 -58.8(10) . . . . ?
C10 N9 C18 C19 173.5(7) . . . . ?
C10 C11 C12 C13 176.0(7) . . . . ?
C14 N9 C10 C11 55.1(7) . . . . ?
C14 N9 C8 C7 -179.9(8) . . . . ?
C14 N9 C18 C19 -65.5(8) . . . . ?
C14 C15 C16 C17 -178.6(9) . . . . ?
C8 N9 C10 C11 -63.1(7) . . . . ?
C8 N9 C14 C15 178.9(6) . . . . ?
C8 N9 C18 C19 53.9(9) . . . . ?
C8 C7 C6 C5 -178.3(13) . . . . ?
C8 C7 C6A C5A 71(3) . . . . ?
C18 N9 C10 C11 176.8(5) . . . . ?
C18 N9 C14 C15 -58.9(7) . . . . ?
C18 N9 C8 C7 57.3(10) . . . . ?
C18 C19 C20A C21A 178.3(9) . . . . ?
C21 C20 C19 C18 -77(5) . . . . ?
