# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_280k
_database_code_depnum_ccdc_archive 'CCDC 2350423'
loop_
_audit_author_name
_audit_author_address
'Ren Meiling'
;JiangXi University of Science and Technology
China
;
_audit_update_record             
;
2024-04-23 deposited with the CCDC.	2024-09-19 downloaded from the CCDC.
;
_audit_creation_date             2024-04-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         ' 2(C5 H12 N),Cl6 Sn'
_chemical_formula_sum            'C10 H24 Cl6 N2 Sn'
_chemical_formula_weight         503.72
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
H H 0.0000 0.0000 '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           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   17.6733(14)
_cell_length_b                   7.4068(6)
_cell_length_c                   7.4235(7)
_cell_angle_alpha                90
_cell_angle_beta                 90.307(8)
_cell_angle_gamma                90
_cell_volume                     971.74(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2507
_cell_measurement_temperature    280.6(7)
_cell_measurement_theta_max      29.9720
_cell_measurement_theta_min      2.2800
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.130
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48396
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.92a (Rigaku Oxford Diffraction, 2023)
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    1.722
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             500.0
_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  0.0705
_diffrn_reflns_av_unetI/netI     0.0672
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.859
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6523
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.859
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.713
_diffrn_reflns_theta_min         2.305
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      280.6(7)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.859
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -17.00  66.00   0.50    0.30    --   -5.54  75.00  11.00  166
  2  ω    -18.00   7.00   0.50    0.30    --    4.83 -99.00  60.00   50
  3  ω    -18.00  27.00   0.50    0.30    --   -5.54 -99.00-120.00   90
  4  ω    -16.00  23.00   0.50    0.30    --   -5.54 -99.00-180.00   78
  5  ω    -17.00  27.00   0.50    0.30    --    4.83 -99.00-150.00   88
  6  ω    -62.00 -28.00   0.50    0.30    --   -5.54 -75.00-116.00   68
  7  ω    -73.00   2.00   0.50    0.30    --   -5.54 -19.00 -90.00  150
  8  ω    -16.00  27.00   0.50    0.30    --   -5.54 -99.00  90.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0325282000
_diffrn_orient_matrix_UB_12      -0.0483154000
_diffrn_orient_matrix_UB_13      0.0289528000
_diffrn_orient_matrix_UB_21      0.0234633000
_diffrn_orient_matrix_UB_22      0.0631027000
_diffrn_orient_matrix_UB_23      -0.0448638000
_diffrn_orient_matrix_UB_31      0.0016985000
_diffrn_orient_matrix_UB_32      0.0534250000
_diffrn_orient_matrix_UB_33      0.0792122000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                922
_reflns_number_total             1621
_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 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_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         0.625
_refine_diff_density_min         -0.951
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     62
_refine_ls_number_reflns         1621
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0470
_refine_ls_restrained_S_all      0.998
_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)+(0.0625P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1084
_refine_ls_wR_factor_ref         0.1211
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups
2. Restrained distances
 N1-C5_$1 \\sim N1-C5 \\sim C5-C4 \\sim C5_$1-C4
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.002 within 2A
4. Others
 Fixed Sof: H1A(0.5) H1B(0.5) H3A(0.5) H3B(0.5) H1C(0.5) H1D(0.5) H4A(0.5)
 H4B(0.5) C2(0.5) H2A(0.5) H2B(0.5) C5(0.5) H5B(0.5)
5.a Riding coordinates:
 N1(H1A,H1B), C3(H3A,H3B), C1(H1C,H1D), C4(H4A,H4B), C2(H2A,H2B), C5(H5A,H5B)
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.500000 0.500000 0.500000 0.0480(3) Uani 1 4 d S T P . .
Cl2 Cl 0.38627(11) 0.500000 0.3131(3) 0.0665(5) Uani 1 2 d S T P . .
Cl1 Cl 0.44614(8) 0.73484(17) 0.68703(18) 0.0665(4) Uani 1 1 d . . . . .
N1 N 0.6086(4) 1.000000 0.6910(9) 0.0767(11) Uani 1 2 d DS TU P . .
H1A H 0.582331 0.917770 0.638005 0.092 Uiso 0.5 1 d R U P . .
H1B H 0.593741 1.110520 0.688585 0.092 Uiso 0.5 1 d R U P . .
C3 C 0.7485(5) 1.000000 0.8894(11) 0.0772(11) Uani 1 2 d S TU P . .
H3A H 0.783061 0.920010 0.952663 0.093 Uiso 0.5 1 d R U P . .
H3B H 0.768671 1.121830 0.890803 0.093 Uiso 0.5 1 d R U P . .
C1 C 0.6827(5) 1.000000 0.5966(12) 0.0767(11) Uani 1 2 d S TU P . .
H1C H 0.693904 1.123000 0.560633 0.092 Uiso 0.5 1 d R U P . .
H1D H 0.678034 0.924580 0.490334 0.092 Uiso 0.5 1 d R U P . .
C4 C 0.6750(5) 1.000000 0.9803(11) 0.0778(11) Uani 1 2 d DS TU P . .
H4A H 0.666808 1.120780 1.026837 0.093 Uiso 0.5 1 d R U P . .
H4B H 0.679148 0.915700 1.079887 0.093 Uiso 0.5 1 d R U P . .
C2 C 0.7450(7) 0.9337(15) 0.6995(14) 0.0768(11) Uani 0.5 1 d . U P . .
H2A H 0.741834 0.802980 0.700573 0.092 Uiso 0.5 1 d R U P . .
H2B H 0.790994 0.970611 0.639063 0.092 Uiso 0.5 1 d R U P . .
C5 C 0.6079(6) 0.9491(15) 0.8799(11) 0.0771(11) Uani 0.5 1 d D U P . .
H5A H 0.563816 1.000002 0.936568 0.093 Uiso 1 2 d R U P . .
H5B H 0.604416 0.818482 0.884438 0.093 Uiso 0.5 1 d 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 Cl2 2.4362(18) 5_666 ?
Sn1 Cl2 2.4361(18) . ?
Sn1 Cl1 2.4235(12) 6_565 ?
Sn1 Cl1 2.4235(12) 5_666 ?
Sn1 Cl1 2.4235(12) 2_656 ?
Sn1 Cl1 2.4235(12) . ?
N1 H1A 0.8600 . ?
N1 H1A 0.8600 6_575 ?
N1 H1B 0.8600 6_575 ?
N1 H1B 0.8600 . ?
N1 C1 1.488(10) . ?
N1 C5 1.452(10) . ?
N1 C5 1.452(10) 6_575 ?
C3 H3A 0.9699 6_575 ?
C3 H3A 0.9699 . ?
C3 H3A 0.9699 . ?
C3 H3B 0.9700 6_575 ?
C3 H3B 0.9700 . ?
C3 C4 1.468(11) . ?
C3 C2 1.494(12) . ?
C3 C2 1.494(12) 6_575 ?
C1 H1C 0.9701 . ?
C1 H1C 0.9701 6_575 ?
C1 H1D 0.9700 . ?
C1 H1D 0.9700 6_575 ?
C1 C2 1.423(13) 6_575 ?
C1 C2 1.423(13) . ?
C4 H4A 0.9700 6_575 ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 H4B 0.9699 6_575 ?
C4 C5 1.447(10) 6_575 ?
C4 C5 1.447(10) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9701 . ?
C2 H2B 1.170(13) 6_575 ?
C5 H5A 0.9649 . ?
C5 H5B 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
Cl2 Sn1 Cl2 180.0 . 5_666 ?
Cl1 Sn1 Cl2 89.95(5) . 5_666 ?
Cl1 Sn1 Cl2 90.05(5) . . ?
Cl1 Sn1 Cl2 89.95(5) 5_666 . ?
Cl1 Sn1 Cl2 90.05(5) 5_666 5_666 ?
Cl1 Sn1 Cl2 89.95(5) 6_565 5_666 ?
Cl1 Sn1 Cl2 90.05(5) 6_565 . ?
Cl1 Sn1 Cl2 89.95(5) 2_656 . ?
Cl1 Sn1 Cl2 90.05(5) 2_656 5_666 ?
Cl1 Sn1 Cl1 88.27(7) . 2_656 ?
Cl1 Sn1 Cl1 91.73(7) . 6_565 ?
Cl1 Sn1 Cl1 180.0 . 5_666 ?
Cl1 Sn1 Cl1 91.73(7) 5_666 2_656 ?
Cl1 Sn1 Cl1 180.0 6_565 2_656 ?
Cl1 Sn1 Cl1 88.27(7) 5_666 6_565 ?
H1A N1 H1A 90.2 . 6_575 ?
H1A N1 H1B 120.0 . . ?
H1A N1 H1B 120.0 6_575 6_575 ?
H1A N1 H1B 32.0 . 6_575 ?
H1B N1 H1A 32.0 . 6_575 ?
H1B N1 H1B 144.3 . 6_575 ?
C1 N1 H1A 105.0 . . ?
C1 N1 H1A 105.0(3) . 6_575 ?
C1 N1 H1B 105.07(7) . 6_575 ?
C1 N1 H1B 105.1 . . ?
C5 N1 H1A 128.2 6_575 . ?
C5 N1 H1A 104.5 . . ?
C5 N1 H1A 128.2(5) . 6_575 ?
C5 N1 H1A 104.5(4) 6_575 6_575 ?
C5 N1 H1B 105.3(5) 6_575 6_575 ?
C5 N1 H1B 105.3 . . ?
C5 N1 H1B 76.6 6_575 . ?
C5 N1 H1B 76.6(4) . 6_575 ?
C5 N1 C1 117.8(7) 6_575 . ?
C5 N1 C1 117.8(7) . . ?
C5 N1 C5 30.1(9) 6_575 . ?
H3A C3 H3A 75.3 . 6_575 ?
H3A C3 H3A 75.3 . 6_575 ?
H3A C3 H3A 0.0 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3B 36.6 . 6_575 ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3B 36.6 . 6_575 ?
H3A C3 C4 109.5 . . ?
H3A C3 C2 106.2 . . ?
H3A C3 C2 132.9 . 6_575 ?
H3B C3 H3A 109.5 6_575 6_575 ?
H3B C3 H3A 36.6 . 6_575 ?
H3B C3 H3B 137.0 . 6_575 ?
C4 C3 H3A 109.5(4) . 6_575 ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 108.71(9) . 6_575 ?
C4 C3 H3B 108.7 . . ?
C4 C3 C2 113.6(8) . 6_575 ?
C4 C3 C2 113.6(8) . . ?
C2 C3 H3A 132.9 6_575 . ?
C2 C3 H3A 132.9(5) . 6_575 ?
C2 C3 H3A 106.2(5) 6_575 6_575 ?
C2 C3 H3A 106.2 . . ?
C2 C3 H3B 109.2 . . ?
C2 C3 H3B 73.6(4) . 6_575 ?
C2 C3 H3B 109.2(5) 6_575 6_575 ?
C2 C3 H3B 73.6 6_575 . ?
C2 C3 C2 38.4(9) . 6_575 ?
N1 C1 H1C 108.1 . . ?
N1 C1 H1C 108.11(7) . 6_575 ?
N1 C1 H1D 108.1 . . ?
N1 C1 H1D 108.1(3) . 6_575 ?
H1C C1 H1C 139.8 . 6_575 ?
H1C C1 H1D 41.6 . 6_575 ?
H1C C1 H1D 109.5 6_575 6_575 ?
H1C C1 H1D 109.5 . . ?
H1D C1 H1C 41.6 . 6_575 ?
H1D C1 H1D 70.3 . 6_575 ?
C2 C1 N1 115.3(8) 6_575 . ?
C2 C1 N1 115.3(8) . . ?
C2 C1 H1C 70.5 6_575 . ?
C2 C1 H1C 108.3 . . ?
C2 C1 H1C 108.3(5) 6_575 6_575 ?
C2 C1 H1C 70.5(5) . 6_575 ?
C2 C1 H1D 107.5(5) 6_575 6_575 ?
C2 C1 H1D 107.5 . . ?
C2 C1 H1D 134.2(6) . 6_575 ?
C2 C1 H1D 134.2 6_575 . ?
C2 C1 C2 40.4(9) 6_575 . ?
C3 C4 H4A 107.3 . . ?
C3 C4 H4A 107.32(13) . 6_575 ?
C3 C4 H4B 106.7 . . ?
C3 C4 H4B 106.7(4) . 6_575 ?
H4A C4 H4A 134.5 . 6_575 ?
H4A C4 H4B 31.4 . 6_575 ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 6_575 6_575 ?
H4B C4 H4A 31.4 . 6_575 ?
H4B C4 H4B 80.1 . 6_575 ?
C5 C4 C3 119.2(8) 6_575 . ?
C5 C4 C3 119.2(8) . . ?
C5 C4 H4A 79.6 6_575 . ?
C5 C4 H4A 107.5(5) 6_575 6_575 ?
C5 C4 H4A 107.5 . . ?
C5 C4 H4A 79.6(5) . 6_575 ?
C5 C4 H4B 128.2(5) . 6_575 ?
C5 C4 H4B 106.5 . . ?
C5 C4 H4B 106.5(5) 6_575 6_575 ?
C5 C4 H4B 128.2 6_575 . ?
C5 C4 C5 30.2(9) . 6_575 ?
C3 C2 H3B 37.3(3) . 6_575 ?
C3 C2 H1C 143.2(10) . 6_575 ?
C3 C2 H2A 108.8 . . ?
C3 C2 H2B 97.9(8) . 6_575 ?
C3 C2 H2B 108.2 . . ?
H3B C2 H2B 109.3 6_575 6_575 ?
C1 C2 C3 114.9(8) . . ?
C1 C2 H3B 142.7(9) . 6_575 ?
C1 C2 H1C 39.8(4) . 6_575 ?
C1 C2 H2A 107.8 . . ?
C1 C2 H2B 97.0(9) . 6_575 ?
C1 C2 H2B 107.6 . . ?
H1C C2 H3B 139.2 6_575 6_575 ?
H1C C2 H2B 109.8 6_575 6_575 ?
H2A C2 H3B 74.9 . 6_575 ?
H2A C2 H1C 71.1 . 6_575 ?
H2A C2 H2B 130.4 . 6_575 ?
H2A C2 H2B 109.5 . . ?
H2B C2 H3B 106.1 . 6_575 ?
H2B C2 H1C 106.1 . 6_575 ?
H2B C2 H2B 20.9 . 6_575 ?
N1 C5 H1B 33.7(2) . 6_575 ?
N1 C5 H4A 137.6(9) . 6_575 ?
N1 C5 H5A 109.3 . . ?
N1 C5 H5B 107.1 . . ?
C4 C5 N1 114.8(9) . . ?
C4 C5 H1B 133.9(9) . 6_575 ?
C4 C5 H4A 36.9(2) . 6_575 ?
C4 C5 H5A 109.6 . . ?
C4 C5 H5B 107.1 . . ?
H4A C5 H1B 131.0 6_575 6_575 ?
H5A C5 H1B 113.2 . 6_575 ?
H5A C5 H4A 110.8 . 6_575 ?
H5A C5 H5B 108.8 . . ?
H5B C5 H1B 74.3 . 6_575 ?
H5B C5 H4A 72.2 . 6_575 ?

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 C1 C2 C3 -43.8(9) . . . . ?
C3 C4 C5 N1 -33.6(10) . . . . ?
H3A C3 C4 C5 -157.0 . . . 6_575 ?
H3A C3 C4 C5 -122.2 . . . . ?
H3A C3 C2 C1 163.6 . . . . ?
C1 N1 C5 C4 33.1(9) . . . . ?
C4 C3 C2 C1 43.1(9) . . . . ?
C2 C3 C4 C5 -3.6(8) . . . . ?
C2 C3 C4 C5 38.4(7) 6_575 . . . ?
C2 C3 C4 C5 -38.4(7) . . . 6_575 ?
C2 C3 C4 C5 3.6(8) 6_575 . . 6_575 ?
C2 C3 C2 C1 -55.6(9) 6_575 . . . ?
C2 C1 C2 C3 56.2(9) 6_575 . . . ?
C5 N1 C1 C2 -5.4(8) 6_575 . . 6_575 ?
C5 N1 C1 C2 5.4(8) . . . . ?
C5 N1 C1 C2 39.5(7) 6_575 . . . ?
C5 N1 C1 C2 -39.5(7) . . . 6_575 ?
C5 N1 C5 C4 -65.1(8) 6_575 . . . ?
C5 C4 C5 N1 65.1(8) 6_575 . . . ?

_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 1.651
_oxdiff_exptl_absorpt_empirical_full_min 0.734
####################################################################### 
# 
# 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_2_300k
_database_code_depnum_ccdc_archive 'CCDC 2350425'
loop_
_audit_author_name
_audit_author_address
'Ren Meiling'
;JiangXi University of Science and Technology
China
;
_audit_update_record             
;
2024-04-23 deposited with the CCDC.	2024-09-19 downloaded from the CCDC.
;
_audit_creation_date             2024-04-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl6 Sn, 2(C5 H12 N O)'
_chemical_formula_sum            'C10 H24 Cl6 N2 O2 Sn'
_chemical_formula_weight         535.72
_chemical_absolute_configuration rm
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.2766(3)
_cell_length_b                   19.3762(7)
_cell_length_c                   11.2107(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.289(3)
_cell_angle_gamma                90
_cell_volume                     2011.75(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10226
_cell_measurement_temperature    300.60(10)
_cell_measurement_theta_max      31.2290
_cell_measurement_theta_min      2.1810
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.070
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68707
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.92a (Rigaku Oxford Diffraction, 2023)
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    1.769
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1064
_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  0.0278
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.784
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15146
_diffrn_reflns_point_group_measured_fraction_full 0.896
_diffrn_reflns_point_group_measured_fraction_max 0.652
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.103
_diffrn_reflns_theta_min         2.101
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      300.60(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.784
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -8.00  17.00   0.50    0.24    --   -5.92 -99.00 150.00   50
  2  ω    -79.00   2.00   0.50    0.24    --   -5.92 -37.00 -30.00  162
  3  ω     -6.00  31.00   0.50    0.24    --    4.75 -99.00-120.00   74
  4  ω     -6.00  62.00   0.50    0.24    --    4.75  57.00-120.00  136
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0216240000
_diffrn_orient_matrix_UB_12      -0.0131550000
_diffrn_orient_matrix_UB_13      -0.0552413000
_diffrn_orient_matrix_UB_21      -0.0137769000
_diffrn_orient_matrix_UB_22      -0.0340770000
_diffrn_orient_matrix_UB_23      0.0194797000
_diffrn_orient_matrix_UB_31      -0.0721929000
_diffrn_orient_matrix_UB_32      0.0025343000
_diffrn_orient_matrix_UB_33      -0.0240959000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.621
_reflns_Friedel_fraction_full    0.786
_reflns_Friedel_fraction_max     0.514
_reflns_number_gt                7464
_reflns_number_total             12974
_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 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_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         0.497
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details 
;
 Flack x determined using 2646 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.020(16)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         12974
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0296
_refine_ls_restrained_S_all      0.989
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0224P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0581
_refine_ls_wR_factor_ref         0.0601
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups
2.a Riding coordinates:
 O4(H4A)
2.b Ternary CH refined with riding coordinates:
 C4(H4), C10(H10), C12(H12), C14(H14)
2.c Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), N3(H3C,H3D), N4(H4B,H4C), N2(H2A,H2B), C6(H6A,H6B), C3(H3A,H3B),
 C8(H8A,H8B), C16(H16A,H16B), C18(H18A,H18B), C20(H20A,H20B), C5(H5A,H5B),
 C11(H11A,H11B), C21(H21A,H21B), C13(H13A,H13B), C7(H7A,H7B), C15(H15A,H15B),
 C2(H2C,H2D), C17(H17A,H17B), C9(H9A,H9B), C19(H19A,H19B)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2), O3(H3)
;
_atom_sites_solution_hydrogens   mixed
_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 0.69154(4) 0.56549(2) 0.51483(3) 0.03195(8) Uani 1 1 d . . . . .
Sn2 Sn 0.27314(4) 0.73689(2) 1.00805(3) 0.03491(9) Uani 1 1 d . . . . .
Cl1 Cl 0.67923(14) 0.67497(7) 0.39882(11) 0.0394(3) Uani 1 1 d . . . . .
Cl4 Cl 0.69009(17) 0.45553(7) 0.61743(13) 0.0475(3) Uani 1 1 d . . . . .
Cl6 Cl 0.89776(15) 0.60514(8) 0.63167(13) 0.0480(3) Uani 1 1 d . . . . .
Cl8 Cl 0.53555(16) 0.61861(8) 0.65579(12) 0.0469(3) Uani 1 1 d . . . . .
Cl10 Cl 0.27501(16) 0.84491(8) 0.89706(14) 0.0490(4) Uani 1 1 d . . . . .
Cl12 Cl 0.84672(18) 0.51600(8) 0.36973(13) 0.0549(4) Uani 1 1 d . . . . .
Cl3 Cl 0.02550(15) 0.75752(8) 1.05209(14) 0.0519(4) Uani 1 1 d . . . . .
Cl7 Cl 0.27348(19) 0.62796(8) 1.11497(15) 0.0585(4) Uani 1 1 d . . . . .
Cl2 Cl 0.1887(2) 0.67950(9) 0.82522(14) 0.0663(5) Uani 1 1 d . . . . .
Cl9 Cl 0.47979(17) 0.53012(9) 0.39531(16) 0.0634(4) Uani 1 1 d . . . . .
Cl5 Cl 0.52357(18) 0.72048(10) 0.96651(18) 0.0767(6) Uani 1 1 d . . . . .
Cl11 Cl 0.3508(2) 0.79775(10) 1.19062(13) 0.0682(5) Uani 1 1 d . . . . .
O1 O 0.5428(5) 0.4544(2) 0.9184(4) 0.0566(11) Uani 1 1 d . . . . .
H1 H 0.593170 0.421848 0.941860 0.085 Uiso 1 1 calc R U . . .
O4 O 0.1952(6) 0.4904(3) 0.9156(5) 0.0772(15) Uani 1 1 d . . . . .
H4A H 0.191575 0.533500 0.960159 0.17(5) Uiso 1 1 d R . . . .
N1 N 0.6515(6) 0.5942(3) 1.1296(4) 0.0478(12) Uani 1 1 d . . . . .
H1A H 0.645867 0.597747 1.208350 0.057 Uiso 1 1 calc R U . . .
H1B H 0.596442 0.627170 1.095623 0.057 Uiso 1 1 calc R U . . .
O2 O 1.2946(6) 0.3096(3) 0.4107(4) 0.0657(13) Uani 1 1 d . . . . .
H2 H 1.291154 0.270448 0.438405 0.099 Uiso 1 1 calc R U . . .
O3 O 0.8859(6) 0.3510(2) 0.4327(5) 0.0742(15) Uani 1 1 d . . . . .
H3 H 0.833604 0.385053 0.435347 0.111 Uiso 1 1 calc R U . . .
N3 N 1.0605(5) 0.3258(3) 0.2284(4) 0.0489(12) Uani 1 1 d . . . . .
H3C H 1.039113 0.329144 0.304538 0.059 Uiso 1 1 calc R U . . .
H3D H 0.983687 0.308373 0.187635 0.059 Uiso 1 1 calc R U . . .
C4 C 0.6089(6) 0.5172(3) 0.9572(5) 0.0397(12) Uani 1 1 d . . . . .
H4 H 0.554941 0.554879 0.917045 0.048 Uiso 1 1 calc R U . . .
N4 N 0.3574(5) 0.4581(3) 0.7112(5) 0.0533(13) Uani 1 1 d . . . . .
H4B H 0.403211 0.460800 0.783016 0.064 Uiso 1 1 calc R U . . .
H4C H 0.418459 0.471491 0.657287 0.064 Uiso 1 1 calc R U . . .
N2 N 0.6733(6) 0.2086(3) 0.5583(5) 0.0657(17) Uani 1 1 d . . . . .
H2A H 0.592457 0.187892 0.530989 0.079 Uiso 1 1 calc R U . . .
H2B H 0.658634 0.225429 0.630512 0.079 Uiso 1 1 calc R U . . .
C6 C 1.2232(8) 0.4251(3) 0.2492(7) 0.0605(19) Uani 1 1 d . . . . .
H6A H 1.202238 0.432086 0.332125 0.073 Uiso 1 1 calc R U . . .
H6B H 1.247431 0.469557 0.215975 0.073 Uiso 1 1 calc R U . . .
C3 C 0.8209(7) 0.5944(3) 0.9678(5) 0.0515(15) Uani 1 1 d . . . . .
H3A H 0.922229 0.597910 0.951506 0.062 Uiso 1 1 calc R U . . .
H3B H 0.769221 0.630293 0.922691 0.062 Uiso 1 1 calc R U . . .
C8 C 0.7640(6) 0.5244(3) 0.9268(5) 0.0476(14) Uani 1 1 d . . . . .
H8A H 0.771273 0.519919 0.841144 0.057 Uiso 1 1 calc R U . . .
H8B H 0.821396 0.488188 0.965722 0.057 Uiso 1 1 calc R U . . .
C10 C 0.8459(6) 0.3021(3) 0.5191(5) 0.0460(14) Uani 1 1 d . . . . .
H10 H 0.832994 0.325515 0.595285 0.055 Uiso 1 1 calc R U . . .
C12 C 1.3164(6) 0.3057(3) 0.2846(5) 0.0483(14) Uani 1 1 d . . . . .
H12 H 1.398352 0.275098 0.272144 0.058 Uiso 1 1 calc R U . . .
C14 C 0.1294(7) 0.4837(4) 0.7994(6) 0.0580(17) Uani 1 1 d . . . . .
H14 H 0.044082 0.513630 0.792245 0.070 Uiso 1 1 calc R U . . .
C16 C 0.8043(7) 0.6060(4) 1.0996(5) 0.0564(16) Uani 1 1 d . . . . .
H16A H 0.867202 0.574628 1.145536 0.068 Uiso 1 1 calc R U . . .
H16B H 0.832492 0.652812 1.120586 0.068 Uiso 1 1 calc R U . . .
C18 C 1.1846(7) 0.2770(3) 0.2196(6) 0.0505(15) Uani 1 1 d . . . . .
H18A H 1.160548 0.232820 0.253826 0.061 Uiso 1 1 calc R U . . .
H18B H 1.203442 0.269819 0.136322 0.061 Uiso 1 1 calc R U . . .
C20 C 1.3519(7) 0.3767(3) 0.2430(6) 0.0549(16) Uani 1 1 d . . . . .
H20A H 1.380885 0.374434 0.161370 0.066 Uiso 1 1 calc R U . . .
H20B H 1.432406 0.394804 0.292435 0.066 Uiso 1 1 calc R U . . .
C5 C 0.9671(6) 0.2508(3) 0.5342(5) 0.0455(13) Uani 1 1 d . . . . .
H5A H 1.052623 0.273665 0.568696 0.055 Uiso 1 1 calc R U . . .
H5B H 0.989372 0.232914 0.456572 0.055 Uiso 1 1 calc R U . . .
C11 C 0.9274(7) 0.1914(3) 0.6143(6) 0.0516(15) Uani 1 1 d . . . . .
H11A H 1.005792 0.158142 0.619327 0.062 Uiso 1 1 calc R U . . .
H11B H 0.914306 0.208640 0.694149 0.062 Uiso 1 1 calc R U . . .
C21 C 1.0902(7) 0.3968(3) 0.1814(6) 0.0551(16) Uani 1 1 d . . . . .
H21A H 1.008176 0.426694 0.192265 0.066 Uiso 1 1 calc R U . . .
H21B H 1.106155 0.394465 0.096728 0.066 Uiso 1 1 calc R U . . .
C13 C 0.5934(6) 0.5256(3) 1.0900(4) 0.0408(12) Uani 1 1 d . . . . .
H13A H 0.492422 0.522199 1.107383 0.049 Uiso 1 1 calc R U . . .
H13B H 0.645824 0.489186 1.133054 0.049 Uiso 1 1 calc R U . . .
C7 C 0.2322(7) 0.5046(4) 0.7067(7) 0.0634(18) Uani 1 1 d . . . . .
H7A H 0.183267 0.502725 0.627926 0.076 Uiso 1 1 calc R U . . .
H7B H 0.264279 0.551652 0.721270 0.076 Uiso 1 1 calc R U . . .
C15 C 0.3135(8) 0.3849(4) 0.6870(6) 0.0631(19) Uani 1 1 d . . . . .
H15A H 0.398143 0.355384 0.689862 0.076 Uiso 1 1 calc R U . . .
H15B H 0.265570 0.381181 0.608067 0.076 Uiso 1 1 calc R U . . .
C2 C 0.7065(7) 0.2660(4) 0.4776(6) 0.066(2) Uani 1 1 d . . . . .
H2C H 0.627716 0.299050 0.475011 0.079 Uiso 1 1 calc R U . . .
H2D H 0.715209 0.248290 0.397429 0.079 Uiso 1 1 calc R U . . .
C17 C 0.7934(8) 0.1567(4) 0.5682(6) 0.0654(19) Uani 1 1 d . . . . .
H17A H 0.768784 0.119851 0.621903 0.079 Uiso 1 1 calc R U . . .
H17B H 0.807597 0.136771 0.490375 0.079 Uiso 1 1 calc R U . . .
C9 C 0.2126(8) 0.3625(4) 0.7803(7) 0.067(2) Uani 1 1 d . . . . .
H9A H 0.263514 0.363067 0.858296 0.081 Uiso 1 1 calc R U . . .
H9B H 0.180707 0.315593 0.763821 0.081 Uiso 1 1 calc R U . . .
C19 C 0.0824(7) 0.4098(4) 0.7812(7) 0.0661(19) Uani 1 1 d . . . . .
H19A H 0.025895 0.405623 0.706063 0.079 Uiso 1 1 calc R U . . .
H19B H 0.021996 0.396141 0.844959 0.079 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 2.4875(13) . ?
Sn1 Cl4 2.4217(14) . ?
Sn1 Cl6 2.3829(13) . ?
Sn1 Cl8 2.4316(13) . ?
Sn1 Cl12 2.4303(14) . ?
Sn1 Cl9 2.4128(14) . ?
Sn2 Cl10 2.4356(14) . ?
Sn2 Cl3 2.4107(15) . ?
Sn2 Cl7 2.4272(15) . ?
Sn2 Cl2 2.4222(15) . ?
Sn2 Cl5 2.4164(16) . ?
Sn2 Cl11 2.4349(15) . ?
O1 H1 0.8200 . ?
O1 C4 1.419(6) . ?
O4 H4A 0.9737 . ?
O4 C14 1.413(8) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 C16 1.492(8) . ?
N1 C13 1.492(7) . ?
O2 H2 0.8200 . ?
O2 C12 1.442(7) . ?
O3 H3 0.8200 . ?
O3 C10 1.420(7) . ?
N3 H3C 0.8900 . ?
N3 H3D 0.8900 . ?
N3 C18 1.497(8) . ?
N3 C21 1.504(8) . ?
C4 H4 0.9800 . ?
C4 C8 1.504(8) . ?
C4 C13 1.513(7) . ?
N4 H4B 0.8900 . ?
N4 H4C 0.8900 . ?
N4 C7 1.469(8) . ?
N4 C15 1.497(8) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 C2 1.477(10) . ?
N2 C17 1.500(9) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C20 1.523(9) . ?
C6 C21 1.514(8) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C8 1.518(8) . ?
C3 C16 1.510(8) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C10 H10 0.9800 . ?
C10 C5 1.504(8) . ?
C10 C2 1.520(9) . ?
C12 H12 0.9800 . ?
C12 C18 1.494(8) . ?
C12 C20 1.495(9) . ?
C14 H14 0.9800 . ?
C14 C7 1.506(9) . ?
C14 C19 1.508(10) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C11 1.518(8) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C17 1.480(9) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C9 1.507(10) . ?
C2 H2C 0.9700 . ?
C2 H2D 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C19 1.517(10) . ?
C19 H19A 0.9700 . ?
C19 H19B 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
Cl4 Sn1 Cl1 175.79(5) . . ?
Cl4 Sn1 Cl8 92.52(5) . . ?
Cl4 Sn1 Cl12 89.45(5) . . ?
Cl6 Sn1 Cl1 91.36(5) . . ?
Cl6 Sn1 Cl4 92.80(5) . . ?
Cl6 Sn1 Cl8 89.73(5) . . ?
Cl6 Sn1 Cl12 90.43(6) . . ?
Cl6 Sn1 Cl9 177.69(6) . . ?
Cl8 Sn1 Cl1 88.14(5) . . ?
Cl12 Sn1 Cl1 89.87(5) . . ?
Cl12 Sn1 Cl8 178.01(5) . . ?
Cl9 Sn1 Cl1 86.58(5) . . ?
Cl9 Sn1 Cl4 89.27(6) . . ?
Cl9 Sn1 Cl8 89.15(6) . . ?
Cl9 Sn1 Cl12 90.62(6) . . ?
Cl3 Sn2 Cl10 89.82(5) . . ?
Cl3 Sn2 Cl7 90.99(6) . . ?
Cl3 Sn2 Cl2 89.06(6) . . ?
Cl3 Sn2 Cl5 177.88(7) . . ?
Cl3 Sn2 Cl11 89.24(6) . . ?
Cl7 Sn2 Cl10 178.74(6) . . ?
Cl7 Sn2 Cl11 90.81(6) . . ?
Cl2 Sn2 Cl10 88.49(6) . . ?
Cl2 Sn2 Cl7 90.57(6) . . ?
Cl2 Sn2 Cl11 177.84(8) . . ?
Cl5 Sn2 Cl10 88.83(6) . . ?
Cl5 Sn2 Cl7 90.38(6) . . ?
Cl5 Sn2 Cl2 92.54(7) . . ?
Cl5 Sn2 Cl11 89.12(8) . . ?
Cl11 Sn2 Cl10 90.16(6) . . ?
C4 O1 H1 109.5 . . ?
C14 O4 H4A 121.7 . . ?
H1A N1 H1B 107.7 . . ?
C16 N1 H1A 108.8 . . ?
C16 N1 H1B 108.8 . . ?
C13 N1 H1A 108.8 . . ?
C13 N1 H1B 108.8 . . ?
C13 N1 C16 113.6(5) . . ?
C12 O2 H2 109.5 . . ?
C10 O3 H3 109.5 . . ?
H3C N3 H3D 107.7 . . ?
C18 N3 H3C 108.9 . . ?
C18 N3 H3D 108.9 . . ?
C18 N3 C21 113.4(5) . . ?
C21 N3 H3C 108.9 . . ?
C21 N3 H3D 108.9 . . ?
O1 C4 H4 107.3 . . ?
O1 C4 C8 114.4(5) . . ?
O1 C4 C13 109.3(5) . . ?
C8 C4 H4 107.3 . . ?
C8 C4 C13 111.1(4) . . ?
C13 C4 H4 107.3 . . ?
H4B N4 H4C 108.0 . . ?
C7 N4 H4B 109.3 . . ?
C7 N4 H4C 109.3 . . ?
C7 N4 C15 111.6(5) . . ?
C15 N4 H4B 109.3 . . ?
C15 N4 H4C 109.3 . . ?
H2A N2 H2B 107.9 . . ?
C2 N2 H2A 109.3 . . ?
C2 N2 H2B 109.3 . . ?
C2 N2 C17 111.7(5) . . ?
C17 N2 H2A 109.3 . . ?
C17 N2 H2B 109.3 . . ?
H6A C6 H6B 107.9 . . ?
C20 C6 H6A 109.3 . . ?
C20 C6 H6B 109.3 . . ?
C21 C6 H6A 109.3 . . ?
C21 C6 H6B 109.3 . . ?
C21 C6 C20 111.8(5) . . ?
H3A C3 H3B 107.9 . . ?
C8 C3 H3A 109.2 . . ?
C8 C3 H3B 109.2 . . ?
C16 C3 H3A 109.2 . . ?
C16 C3 H3B 109.2 . . ?
C16 C3 C8 112.1(5) . . ?
C4 C8 C3 109.6(5) . . ?
C4 C8 H8A 109.8 . . ?
C4 C8 H8B 109.8 . . ?
C3 C8 H8A 109.8 . . ?
C3 C8 H8B 109.8 . . ?
H8A C8 H8B 108.2 . . ?
O3 C10 H10 109.6 . . ?
O3 C10 C5 107.2(5) . . ?
O3 C10 C2 110.4(6) . . ?
C5 C10 H10 109.6 . . ?
C5 C10 C2 110.4(5) . . ?
C2 C10 H10 109.6 . . ?
O2 C12 H12 109.0 . . ?
O2 C12 C18 109.9(5) . . ?
O2 C12 C20 107.7(5) . . ?
C18 C12 H12 109.0 . . ?
C18 C12 C20 112.2(5) . . ?
C20 C12 H12 109.0 . . ?
O4 C14 H14 109.0 . . ?
O4 C14 C7 110.8(6) . . ?
O4 C14 C19 108.6(6) . . ?
C7 C14 H14 109.0 . . ?
C7 C14 C19 110.6(6) . . ?
C19 C14 H14 109.0 . . ?
N1 C16 C3 110.5(5) . . ?
N1 C16 H16A 109.6 . . ?
N1 C16 H16B 109.6 . . ?
C3 C16 H16A 109.6 . . ?
C3 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
N3 C18 H18A 109.6 . . ?
N3 C18 H18B 109.6 . . ?
C12 C18 N3 110.2(5) . . ?
C12 C18 H18A 109.6 . . ?
C12 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
C6 C20 H20A 109.3 . . ?
C6 C20 H20B 109.3 . . ?
C12 C20 C6 111.5(5) . . ?
C12 C20 H20A 109.3 . . ?
C12 C20 H20B 109.3 . . ?
H20A C20 H20B 108.0 . . ?
C10 C5 H5A 109.4 . . ?
C10 C5 H5B 109.4 . . ?
C10 C5 C11 111.3(5) . . ?
H5A C5 H5B 108.0 . . ?
C11 C5 H5A 109.4 . . ?
C11 C5 H5B 109.4 . . ?
C5 C11 H11A 109.4 . . ?
C5 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C17 C11 C5 111.4(6) . . ?
C17 C11 H11A 109.4 . . ?
C17 C11 H11B 109.4 . . ?
N3 C21 C6 108.4(5) . . ?
N3 C21 H21A 110.0 . . ?
N3 C21 H21B 110.0 . . ?
C6 C21 H21A 110.0 . . ?
C6 C21 H21B 110.0 . . ?
H21A C21 H21B 108.4 . . ?
N1 C13 C4 109.6(4) . . ?
N1 C13 H13A 109.7 . . ?
N1 C13 H13B 109.7 . . ?
C4 C13 H13A 109.7 . . ?
C4 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
N4 C7 C14 110.0(6) . . ?
N4 C7 H7A 109.7 . . ?
N4 C7 H7B 109.7 . . ?
C14 C7 H7A 109.7 . . ?
C14 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
N4 C15 H15A 109.9 . . ?
N4 C15 H15B 109.9 . . ?
N4 C15 C9 108.7(5) . . ?
H15A C15 H15B 108.3 . . ?
C9 C15 H15A 109.9 . . ?
C9 C15 H15B 109.9 . . ?
N2 C2 C10 111.2(6) . . ?
N2 C2 H2C 109.4 . . ?
N2 C2 H2D 109.4 . . ?
C10 C2 H2C 109.4 . . ?
C10 C2 H2D 109.4 . . ?
H2C C2 H2D 108.0 . . ?
N2 C17 H17A 109.9 . . ?
N2 C17 H17B 109.9 . . ?
C11 C17 N2 109.1(6) . . ?
C11 C17 H17A 109.9 . . ?
C11 C17 H17B 109.9 . . ?
H17A C17 H17B 108.3 . . ?
C15 C9 H9A 109.5 . . ?
C15 C9 H9B 109.5 . . ?
C15 C9 C19 110.9(6) . . ?
H9A C9 H9B 108.0 . . ?
C19 C9 H9A 109.5 . . ?
C19 C9 H9B 109.5 . . ?
C14 C19 C9 110.6(5) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C9 C19 H19A 109.5 . . ?
C9 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1 Cl10 0.82 2.59 3.353(4) 154.6 2_647 yes
O1 H1 Cl11 0.82 2.89 3.439(5) 126.3 2_647 yes
N1 H1A Cl1 0.89 2.61 3.396(5) 147.6 1_556 yes
N1 H1A Cl12 0.89 2.98 3.502(5) 119.4 1_556 yes
N1 H1B Cl7 0.89 3.02 3.562(6) 121.4 . yes
N1 H1B Cl5 0.89 2.39 3.239(5) 159.7 . yes
O2 H2 Cl1 0.82 2.60 3.370(5) 156.5 2_746 yes
O3 H3 Cl4 0.82 2.85 3.481(5) 135.5 . yes
O3 H3 Cl12 0.82 2.65 3.289(5) 136.4 . yes
N3 H3C O2 0.89 2.62 2.913(7) 100.4 . yes
N3 H3C O3 0.89 2.12 2.921(7) 149.2 . yes
N3 H3D Cl10 0.89 2.63 3.361(5) 140.5 2_646 yes
N3 H3D Cl3 0.89 2.86 3.462(5) 126.3 2_646 yes
N4 H4B O1 0.89 1.94 2.811(6) 164.9 . yes
N4 H4B O4 0.89 2.57 2.882(7) 101.6 . yes
N4 H4C Cl4 0.89 2.60 3.317(5) 137.9 . yes
N4 H4C Cl8 0.89 3.05 3.592(6) 121.1 . yes
N2 H2A Cl1 0.89 2.69 3.396(5) 136.5 2_646 yes
N2 H2A Cl8 0.89 2.70 3.468(5) 144.6 2_646 yes
N2 H2B Cl11 0.89 2.45 3.320(6) 165.2 2_647 yes
C6 H6A O2 0.97 2.66 2.932(8) 96.6 . yes
C6 H6B Cl9 0.97 3.09 3.470(6) 104.8 1_655 yes
C10 H10 Cl4 0.98 2.86 3.510(6) 124.2 . yes
C16 H16A Cl12 0.97 2.77 3.497(6) 131.9 1_556 yes
C18 H18B Cl3 0.97 2.92 3.541(6) 123.0 2_646 yes
C20 H20B Cl9 0.97 2.89 3.596(7) 130.6 1_655 yes
C5 H5A O2 0.97 3.02 3.595(8) 119.4 . yes
C21 H21A Cl10 0.97 3.18 3.594(6) 107.6 2_646 yes
C13 H13A Cl7 0.97 2.89 3.594(6) 130.2 . yes
C15 H15B O2 0.97 2.64 3.419(8) 137.8 1_455 yes
C17 H17A Cl9 0.97 2.89 3.567(7) 128.1 2_646 yes
C9 H9A O4 0.97 2.64 2.916(9) 96.9 . yes

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
O1 C4 C8 C3 177.6(5) . . . . ?
O1 C4 C13 N1 -175.2(4) . . . . ?
O4 C14 C7 N4 63.2(8) . . . . ?
O4 C14 C19 C9 -66.7(7) . . . . ?
O2 C12 C18 N3 65.4(6) . . . . ?
O2 C12 C20 C6 -67.3(6) . . . . ?
O3 C10 C5 C11 -173.4(5) . . . . ?
O3 C10 C2 N2 172.4(5) . . . . ?
N4 C15 C9 C19 57.1(8) . . . . ?
C8 C4 C13 N1 57.7(6) . . . . ?
C8 C3 C16 N1 -53.4(7) . . . . ?
C10 C5 C11 C17 56.4(7) . . . . ?
C16 N1 C13 C4 -55.8(6) . . . . ?
C16 C3 C8 C4 56.1(7) . . . . ?
C18 N3 C21 C6 -57.2(7) . . . . ?
C18 C12 C20 C6 53.8(7) . . . . ?
C20 C6 C21 N3 55.0(7) . . . . ?
C20 C12 C18 N3 -54.3(7) . . . . ?
C5 C10 C2 N2 54.1(7) . . . . ?
C5 C11 C17 N2 -57.9(7) . . . . ?
C21 N3 C18 C12 57.2(6) . . . . ?
C21 C6 C20 C12 -54.6(7) . . . . ?
C13 N1 C16 C3 53.8(6) . . . . ?
C13 C4 C8 C3 -58.1(6) . . . . ?
C7 N4 C15 C9 -60.1(7) . . . . ?
C7 C14 C19 C9 55.0(8) . . . . ?
C15 N4 C7 C14 60.3(8) . . . . ?
C15 C9 C19 C14 -55.8(8) . . . . ?
C2 N2 C17 C11 59.3(7) . . . . ?
C2 C10 C5 C11 -53.1(7) . . . . ?
C17 N2 C2 C10 -57.7(7) . . . . ?
C19 C14 C7 N4 -57.2(8) . . . . ?

_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 1.569
_oxdiff_exptl_absorpt_empirical_full_min 0.712
####################################################################### 
# 
# 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_3_300k
_database_code_depnum_ccdc_archive 'CCDC 2350424'
loop_
_audit_author_name
_audit_author_address
'Ren Meiling'
;JiangXi University of Science and Technology
China
;
_audit_update_record             
;
2024-04-23 deposited with the CCDC.	2024-09-19 downloaded from the CCDC.
;
_audit_creation_date             2024-04-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl6 Sn, 2(C5 H12 N O)'
_chemical_formula_sum            'C10 H24 Cl6 N2 O2 Sn'
_chemical_formula_weight         535.72
_chemical_absolute_configuration rm
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Sn Cl C H N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.2753(2)
_cell_length_b                   19.3722(5)
_cell_length_c                   11.2123(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.265(3)
_cell_angle_gamma                90
_cell_volume                     2011.39(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11980
_cell_measurement_temperature    299.99(10)
_cell_measurement_theta_max      30.1810
_cell_measurement_theta_min      2.0970
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.071
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.92a (Rigaku Oxford Diffraction, 2023)
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    1.769
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1064
_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  0.0307
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.791
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18533
_diffrn_reflns_point_group_measured_fraction_full 0.940
_diffrn_reflns_point_group_measured_fraction_max 0.711
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.895
_diffrn_reflns_theta_min         2.101
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      299.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.791
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -68.00  17.00   0.50    0.10    --    4.79 -37.00 -90.00  170
  2  ω     -5.00  27.00   0.50    0.10    --   -5.73 -99.00   0.00   64
  3  ω    -77.00 -51.00   0.50    0.10    --   -5.73 -57.00 150.00   52
  4  ω    -38.00   9.00   0.50    0.10    --   -5.73 -57.00 150.00   94
  5  ω     -7.00  78.00   0.50    0.10    --    4.79  37.00  64.00  170
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0672913000
_diffrn_orient_matrix_UB_12      -0.0168614000
_diffrn_orient_matrix_UB_13      -0.0110932000
_diffrn_orient_matrix_UB_21      -0.0149865000
_diffrn_orient_matrix_UB_22      0.0039229000
_diffrn_orient_matrix_UB_23      0.0609559000
_diffrn_orient_matrix_UB_31      -0.0333420000
_diffrn_orient_matrix_UB_32      0.0322809000
_diffrn_orient_matrix_UB_33      -0.0132055000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.750
_reflns_Friedel_fraction_full    0.877
_reflns_Friedel_fraction_max     0.626
_reflns_number_gt                8164
_reflns_number_total             12739
_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 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_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    ?
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.911
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details 
;
 Flack x determined using 3194 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.033(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         12739
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0313
_refine_ls_restrained_S_all      1.014
_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)+(0.0327P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0674
_refine_ls_wR_factor_ref         0.0707
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups
2.a Riding coordinates:
 O2(H2)
2.b Ternary CH refined with riding coordinates:
 C1(H1C), C6(H6), C8(H8), C5(H5)
2.c Secondary CH2 refined with riding coordinates:
 N5(H5A,H5B), N1(H1A,H1B), C4(H4A,H4B), N2(H2A,H2B), N3(H3C,H3D), C10(H10A,
 H10B), C12(H12A,H12B), C14(H14A,H14B), C16(H16A,H16B), C18(H18A,H18B),
 C20(H20A,H20B), C11(H11A,H11B), C3(H3A,H3B), C13(H13A,H13B), C7(H7A,H7B),
 C15(H15A,H15B), C2(H2C,H2D), C17(H17A,H17B), C9(H9A,H9B), C19(H19A,H19B)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1), O4(H4), O3(H3)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.69157(4) 0.56492(2) 0.51478(3) 0.03082(9) Uani 1 1 d . . . . .
Sn2 Sn 0.27317(4) 0.73635(2) 1.00807(3) 0.03375(9) Uani 1 1 d . . . . .
Cl1 Cl 0.67901(15) 0.67438(7) 0.39884(14) 0.0389(3) Uani 1 1 d . . . . .
Cl4 Cl 0.69002(17) 0.45509(7) 0.61746(15) 0.0459(4) Uani 1 1 d . . . . .
Cl6 Cl 0.53541(16) 0.61817(7) 0.65578(14) 0.0445(3) Uani 1 1 d . . . . .
Cl8 Cl 0.89797(16) 0.60463(8) 0.63187(15) 0.0467(3) Uani 1 1 d . . . . .
Cl10 Cl 0.27480(17) 0.84447(7) 0.89700(16) 0.0480(4) Uani 1 1 d . . . . .
Cl12 Cl 0.84704(19) 0.51554(8) 0.36984(15) 0.0535(4) Uani 1 1 d . . . . .
Cl3 Cl 0.02566(16) 0.75707(8) 1.05216(17) 0.0502(4) Uani 1 1 d . . . . .
Cl7 Cl 0.27344(19) 0.62735(8) 1.11528(17) 0.0560(4) Uani 1 1 d . . . . .
Cl2 Cl 0.1885(2) 0.67899(9) 0.82476(17) 0.0638(5) Uani 1 1 d . . . . .
Cl9 Cl 0.47954(18) 0.52984(9) 0.39519(19) 0.0616(5) Uani 1 1 d . . . . .
Cl5 Cl 0.3507(2) 0.79745(10) 1.19064(16) 0.0654(5) Uani 1 1 d . . . . .
Cl11 Cl 0.52367(18) 0.71991(10) 0.9666(2) 0.0749(7) Uani 1 1 d . . . . .
O1 O 0.5426(5) 0.4539(2) 0.9182(5) 0.0559(12) Uani 1 1 d . . . . .
H1 H 0.598191 0.421736 0.933350 0.084 Uiso 1 1 calc R U . . .
N5 N 0.6524(6) 0.5935(3) 1.1294(5) 0.0457(12) Uani 1 1 d . . . . .
H5A H 0.597659 0.626595 1.095353 0.055 Uiso 1 1 calc R U . . .
H5B H 0.646743 0.597171 1.208169 0.055 Uiso 1 1 calc R U . . .
O4 O 1.2948(6) 0.3087(3) 0.4112(5) 0.0629(13) Uani 1 1 d . . . . .
H4 H 1.289898 0.269575 0.438615 0.094 Uiso 1 1 calc R U . . .
O2 O 0.1951(6) 0.4894(3) 0.9151(6) 0.0786(17) Uani 1 1 d . . . . .
H2 H 0.221432 0.517435 0.966689 0.118 Uiso 1 1 d R U . . .
N1 N 1.0603(5) 0.3250(3) 0.2284(5) 0.0479(12) Uani 1 1 d . . . . .
H1A H 1.037914 0.328217 0.304291 0.057 Uiso 1 1 calc R U . . .
H1B H 0.984096 0.307727 0.186803 0.057 Uiso 1 1 calc R U . . .
O3 O 0.8862(6) 0.3501(2) 0.4323(6) 0.0730(16) Uani 1 1 d . . . . .
H3 H 0.835365 0.384525 0.436218 0.110 Uiso 1 1 calc R U . . .
C4 C 1.2220(8) 0.4247(3) 0.2498(8) 0.060(2) Uani 1 1 d . . . . .
H4A H 1.201115 0.431345 0.332832 0.072 Uiso 1 1 calc R U . . .
H4B H 1.245186 0.469300 0.216720 0.072 Uiso 1 1 calc R U . . .
N2 N 0.6738(6) 0.2075(3) 0.5589(6) 0.0639(18) Uani 1 1 d . . . . .
H2A H 0.659424 0.224013 0.631397 0.077 Uiso 1 1 calc R U . . .
H2B H 0.592902 0.186770 0.531793 0.077 Uiso 1 1 calc R U . . .
C1 C 0.8468(7) 0.3013(3) 0.5193(6) 0.0462(15) Uani 1 1 d . . . . .
H1C H 0.835116 0.324756 0.595571 0.055 Uiso 1 1 calc R U . . .
N3 N 0.3579(6) 0.4572(3) 0.7108(6) 0.0516(14) Uani 1 1 d . . . . .
H3C H 0.403273 0.459838 0.782745 0.062 Uiso 1 1 calc R U . . .
H3D H 0.419373 0.470428 0.657157 0.062 Uiso 1 1 calc R U . . .
C6 C 1.3160(7) 0.3048(3) 0.2858(6) 0.0465(14) Uani 1 1 d . . . . .
H6 H 1.397817 0.274124 0.273178 0.056 Uiso 1 1 calc R U . . .
C8 C 0.6085(6) 0.5170(3) 0.9578(6) 0.0387(13) Uani 1 1 d . . . . .
H8 H 0.554280 0.554783 0.918146 0.046 Uiso 1 1 calc R U . . .
C10 C 1.0907(7) 0.3957(3) 0.1825(7) 0.0504(15) Uani 1 1 d . . . . .
H10A H 1.008327 0.425493 0.192812 0.060 Uiso 1 1 calc R U . . .
H10B H 1.107296 0.393448 0.097932 0.060 Uiso 1 1 calc R U . . .
C12 C 0.7648(7) 0.5240(3) 0.9260(6) 0.0481(15) Uani 1 1 d . . . . .
H12A H 0.771435 0.519771 0.840255 0.058 Uiso 1 1 calc R U . . .
H12B H 0.822383 0.487575 0.964340 0.058 Uiso 1 1 calc R U . . .
C14 C 0.8213(7) 0.5940(3) 0.9678(6) 0.0491(15) Uani 1 1 d . . . . .
H14A H 0.922564 0.597781 0.951587 0.059 Uiso 1 1 calc R U . . .
H14B H 0.769255 0.629981 0.923213 0.059 Uiso 1 1 calc R U . . .
C16 C 0.8044(8) 0.6048(4) 1.0995(7) 0.0571(18) Uani 1 1 d . . . . .
H16A H 0.866713 0.572921 1.144901 0.069 Uiso 1 1 calc R U . . .
H16B H 0.833484 0.651382 1.121424 0.069 Uiso 1 1 calc R U . . .
C18 C 0.2320(8) 0.5047(4) 0.7058(8) 0.061(2) Uani 1 1 d . . . . .
H18A H 0.183060 0.502981 0.627077 0.073 Uiso 1 1 calc R U . . .
H18B H 0.264395 0.551646 0.720812 0.073 Uiso 1 1 calc R U . . .
C20 C 1.1846(7) 0.2765(3) 0.2203(7) 0.0505(16) Uani 1 1 d . . . . .
H20A H 1.160148 0.232269 0.254235 0.061 Uiso 1 1 calc R U . . .
H20B H 1.204019 0.269366 0.137158 0.061 Uiso 1 1 calc R U . . .
C5 C 0.1293(7) 0.4831(4) 0.7992(8) 0.060(2) Uani 1 1 d . . . . .
H5 H 0.043628 0.512778 0.792585 0.072 Uiso 1 1 calc R U . . .
C11 C 0.5938(6) 0.5247(3) 1.0897(6) 0.0388(13) Uani 1 1 d . . . . .
H11A H 0.492977 0.521162 1.107579 0.047 Uiso 1 1 calc R U . . .
H11B H 0.646643 0.488148 1.132137 0.047 Uiso 1 1 calc R U . . .
C3 C 1.3518(7) 0.3765(3) 0.2427(8) 0.0552(18) Uani 1 1 d . . . . .
H3A H 1.379823 0.374045 0.160823 0.066 Uiso 1 1 calc R U . . .
H3B H 1.432664 0.394814 0.291433 0.066 Uiso 1 1 calc R U . . .
C13 C 0.9660(6) 0.2499(3) 0.5332(7) 0.0477(15) Uani 1 1 d . . . . .
H13A H 1.052666 0.272549 0.565968 0.057 Uiso 1 1 calc R U . . .
H13B H 0.986122 0.231516 0.455391 0.057 Uiso 1 1 calc R U . . .
C7 C 0.9269(7) 0.1908(3) 0.6152(7) 0.0509(16) Uani 1 1 d . . . . .
H7A H 1.005474 0.157715 0.621301 0.061 Uiso 1 1 calc R U . . .
H7B H 0.912786 0.208622 0.694555 0.061 Uiso 1 1 calc R U . . .
C15 C 0.3142(8) 0.3845(4) 0.6868(8) 0.060(2) Uani 1 1 d . . . . .
H15A H 0.398942 0.355058 0.689197 0.072 Uiso 1 1 calc R U . . .
H15B H 0.265968 0.380884 0.607966 0.072 Uiso 1 1 calc R U . . .
C2 C 0.7057(7) 0.2662(4) 0.4778(8) 0.063(2) Uani 1 1 d . . . . .
H2C H 0.627453 0.299474 0.477337 0.075 Uiso 1 1 calc R U . . .
H2D H 0.712671 0.249154 0.397044 0.075 Uiso 1 1 calc R U . . .
C17 C 0.7929(8) 0.1559(3) 0.5680(8) 0.061(2) Uani 1 1 d . . . . .
H17A H 0.768246 0.118731 0.621090 0.074 Uiso 1 1 calc R U . . .
H17B H 0.807556 0.136443 0.489953 0.074 Uiso 1 1 calc R U . . .
C9 C 0.2128(8) 0.3616(3) 0.7811(8) 0.062(2) Uani 1 1 d . . . . .
H9A H 0.180522 0.314719 0.764587 0.074 Uiso 1 1 calc R U . . .
H9B H 0.263547 0.362123 0.859196 0.074 Uiso 1 1 calc R U . . .
C19 C 0.0834(7) 0.4094(4) 0.7811(8) 0.063(2) Uani 1 1 d . . . . .
H19A H 0.027590 0.405175 0.705680 0.076 Uiso 1 1 calc R U . . .
H19B H 0.022165 0.395902 0.844405 0.076 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 2.4866(13) . ?
Sn1 Cl4 2.4195(14) . ?
Sn1 Cl6 2.4336(14) . ?
Sn1 Cl8 2.3862(15) . ?
Sn1 Cl12 2.4295(15) . ?
Sn1 Cl9 2.4140(16) . ?
Sn2 Cl10 2.4373(14) . ?
Sn2 Cl3 2.4094(14) . ?
Sn2 Cl7 2.4296(15) . ?
Sn2 Cl2 2.4274(18) . ?
Sn2 Cl5 2.4374(18) . ?
Sn2 Cl11 2.4164(16) . ?
O1 H1 0.8200 . ?
O1 C8 1.426(7) . ?
N5 H5A 0.8900 . ?
N5 H5B 0.8900 . ?
N5 C16 1.483(9) . ?
N5 C11 1.499(7) . ?
O4 H4 0.8200 . ?
O4 C6 1.432(8) . ?
O2 H2 0.8198 . ?
O2 C5 1.410(10) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 C10 1.495(8) . ?
N1 C20 1.493(8) . ?
O3 H3 0.8200 . ?
O3 C1 1.420(8) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C10 1.504(9) . ?
C4 C3 1.529(9) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 C2 1.496(11) . ?
N2 C17 1.489(9) . ?
C1 H1C 0.9800 . ?
C1 C13 1.489(8) . ?
C1 C2 1.524(10) . ?
N3 H3C 0.8900 . ?
N3 H3D 0.8900 . ?
N3 C18 1.485(8) . ?
N3 C15 1.486(8) . ?
C6 H6 0.9800 . ?
C6 C20 1.491(9) . ?
C6 C3 1.513(9) . ?
C8 H8 0.9800 . ?
C8 C12 1.518(9) . ?
C8 C11 1.501(8) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C14 1.520(9) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C16 1.508(10) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C5 1.514(10) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C5 H5 0.9800 . ?
C5 C19 1.500(10) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C7 1.525(9) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C17 1.485(9) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C9 1.522(11) . ?
C2 H2C 0.9700 . ?
C2 H2D 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C19 1.516(10) . ?
C19 H19A 0.9700 . ?
C19 H19B 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
Cl4 Sn1 Cl1 175.78(6) . . ?
Cl4 Sn1 Cl6 92.51(5) . . ?
Cl4 Sn1 Cl12 89.54(5) . . ?
Cl6 Sn1 Cl1 88.06(5) . . ?
Cl8 Sn1 Cl1 91.43(5) . . ?
Cl8 Sn1 Cl4 92.76(6) . . ?
Cl8 Sn1 Cl6 89.68(6) . . ?
Cl8 Sn1 Cl12 90.39(6) . . ?
Cl8 Sn1 Cl9 177.54(6) . . ?
Cl12 Sn1 Cl1 89.88(5) . . ?
Cl12 Sn1 Cl6 177.95(5) . . ?
Cl9 Sn1 Cl1 86.40(6) . . ?
Cl9 Sn1 Cl4 89.43(6) . . ?
Cl9 Sn1 Cl6 89.08(6) . . ?
Cl9 Sn1 Cl12 90.77(7) . . ?
Cl3 Sn2 Cl10 89.73(5) . . ?
Cl3 Sn2 Cl7 91.00(6) . . ?
Cl3 Sn2 Cl2 89.07(7) . . ?
Cl3 Sn2 Cl5 89.19(7) . . ?
Cl3 Sn2 Cl11 177.83(7) . . ?
Cl7 Sn2 Cl10 178.82(7) . . ?
Cl7 Sn2 Cl5 90.84(7) . . ?
Cl2 Sn2 Cl10 88.39(6) . . ?
Cl2 Sn2 Cl7 90.70(7) . . ?
Cl2 Sn2 Cl5 177.70(8) . . ?
Cl5 Sn2 Cl10 90.10(6) . . ?
Cl11 Sn2 Cl10 88.90(6) . . ?
Cl11 Sn2 Cl7 90.39(6) . . ?
Cl11 Sn2 Cl2 92.58(8) . . ?
Cl11 Sn2 Cl5 89.12(9) . . ?
C8 O1 H1 109.5 . . ?
H5A N5 H5B 107.7 . . ?
C16 N5 H5A 108.9 . . ?
C16 N5 H5B 108.9 . . ?
C16 N5 C11 113.4(5) . . ?
C11 N5 H5A 108.9 . . ?
C11 N5 H5B 108.9 . . ?
C6 O4 H4 109.5 . . ?
C5 O2 H2 143.5 . . ?
H1A N1 H1B 107.7 . . ?
C10 N1 H1A 108.9 . . ?
C10 N1 H1B 108.9 . . ?
C20 N1 H1A 108.9 . . ?
C20 N1 H1B 108.9 . . ?
C20 N1 C10 113.2(5) . . ?
C1 O3 H3 109.5 . . ?
H4A C4 H4B 108.0 . . ?
C10 C4 H4A 109.4 . . ?
C10 C4 H4B 109.4 . . ?
C10 C4 C3 111.3(6) . . ?
C3 C4 H4A 109.4 . . ?
C3 C4 H4B 109.4 . . ?
H2A N2 H2B 107.9 . . ?
C2 N2 H2A 109.1 . . ?
C2 N2 H2B 109.1 . . ?
C17 N2 H2A 109.1 . . ?
C17 N2 H2B 109.1 . . ?
C17 N2 C2 112.4(5) . . ?
O3 C1 H1C 109.7 . . ?
O3 C1 C13 107.3(5) . . ?
O3 C1 C2 109.7(7) . . ?
C13 C1 H1C 109.7 . . ?
C13 C1 C2 110.7(5) . . ?
C2 C1 H1C 109.7 . . ?
H3C N3 H3D 107.9 . . ?
C18 N3 H3C 109.2 . . ?
C18 N3 H3D 109.2 . . ?
C18 N3 C15 112.0(5) . . ?
C15 N3 H3C 109.2 . . ?
C15 N3 H3D 109.2 . . ?
O4 C6 H6 108.9 . . ?
O4 C6 C20 110.4(5) . . ?
O4 C6 C3 108.0(5) . . ?
C20 C6 H6 108.9 . . ?
C20 C6 C3 111.6(6) . . ?
C3 C6 H6 108.9 . . ?
O1 C8 H8 107.4 . . ?
O1 C8 C12 113.6(5) . . ?
O1 C8 C11 109.3(5) . . ?
C12 C8 H8 107.4 . . ?
C11 C8 H8 107.4 . . ?
C11 C8 C12 111.3(5) . . ?
N1 C10 C4 109.4(5) . . ?
N1 C10 H10A 109.8 . . ?
N1 C10 H10B 109.8 . . ?
C4 C10 H10A 109.8 . . ?
C4 C10 H10B 109.8 . . ?
H10A C10 H10B 108.2 . . ?
C8 C12 H12A 109.9 . . ?
C8 C12 H12B 109.9 . . ?
C8 C12 C14 108.9(5) . . ?
H12A C12 H12B 108.3 . . ?
C14 C12 H12A 109.9 . . ?
C14 C12 H12B 109.9 . . ?
C12 C14 H14A 109.2 . . ?
C12 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C16 C14 C12 111.9(6) . . ?
C16 C14 H14A 109.2 . . ?
C16 C14 H14B 109.2 . . ?
N5 C16 C14 110.8(5) . . ?
N5 C16 H16A 109.5 . . ?
N5 C16 H16B 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
N3 C18 H18A 109.9 . . ?
N3 C18 H18B 109.9 . . ?
N3 C18 C5 109.1(6) . . ?
H18A C18 H18B 108.3 . . ?
C5 C18 H18A 109.9 . . ?
C5 C18 H18B 109.9 . . ?
N1 C20 H20A 109.5 . . ?
N1 C20 H20B 109.5 . . ?
C6 C20 N1 110.6(5) . . ?
C6 C20 H20A 109.5 . . ?
C6 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
O2 C5 C18 110.9(6) . . ?
O2 C5 H5 109.0 . . ?
O2 C5 C19 108.2(7) . . ?
C18 C5 H5 109.0 . . ?
C19 C5 C18 110.7(7) . . ?
C19 C5 H5 109.0 . . ?
N5 C11 C8 109.2(5) . . ?
N5 C11 H11A 109.8 . . ?
N5 C11 H11B 109.8 . . ?
C8 C11 H11A 109.8 . . ?
C8 C11 H11B 109.8 . . ?
H11A C11 H11B 108.3 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C6 C3 C4 110.9(5) . . ?
C6 C3 H3A 109.5 . . ?
C6 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
C1 C13 H13A 109.3 . . ?
C1 C13 H13B 109.3 . . ?
C1 C13 C7 111.4(5) . . ?
H13A C13 H13B 108.0 . . ?
C7 C13 H13A 109.3 . . ?
C7 C13 H13B 109.3 . . ?
C13 C7 H7A 109.6 . . ?
C13 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
C17 C7 C13 110.4(6) . . ?
C17 C7 H7A 109.6 . . ?
C17 C7 H7B 109.6 . . ?
N3 C15 H15A 109.9 . . ?
N3 C15 H15B 109.9 . . ?
N3 C15 C9 108.9(6) . . ?
H15A C15 H15B 108.3 . . ?
C9 C15 H15A 109.9 . . ?
C9 C15 H15B 109.9 . . ?
N2 C2 C1 110.5(6) . . ?
N2 C2 H2C 109.6 . . ?
N2 C2 H2D 109.6 . . ?
C1 C2 H2C 109.6 . . ?
C1 C2 H2D 109.6 . . ?
H2C C2 H2D 108.1 . . ?
N2 C17 H17A 109.9 . . ?
N2 C17 H17B 109.9 . . ?
C7 C17 N2 108.7(5) . . ?
C7 C17 H17A 109.9 . . ?
C7 C17 H17B 109.9 . . ?
H17A C17 H17B 108.3 . . ?
C15 C9 H9A 109.7 . . ?
C15 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
C19 C9 C15 110.0(6) . . ?
C19 C9 H9A 109.7 . . ?
C19 C9 H9B 109.7 . . ?
C5 C19 C9 111.3(6) . . ?
C5 C19 H19A 109.4 . . ?
C5 C19 H19B 109.4 . . ?
C9 C19 H19A 109.4 . . ?
C9 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1 Cl10 0.82 2.64 3.355(5) 145.9 2_647 yes
O1 H1 Cl5 0.82 2.83 3.434(5) 131.6 2_647 yes
N5 H5A Cl7 0.89 3.03 3.571(6) 121.1 . yes
N5 H5A Cl11 0.89 2.39 3.241(6) 160.2 . yes
N5 H5B Cl1 0.89 2.61 3.399(5) 147.8 1_556 yes
N5 H5B Cl12 0.89 2.98 3.500(6) 119.5 1_556 yes
O4 H4 Cl1 0.82 2.60 3.363(5) 156.0 2_746 yes
O2 H2 Cl7 0.82 2.73 3.538(6) 169.1 . yes
N1 H1A O4 0.89 2.63 2.919(8) 99.8 . yes
N1 H1A O3 0.89 2.11 2.914(8) 150.0 . yes
N1 H1B Cl10 0.89 2.63 3.359(6) 140.2 2_646 yes
N1 H1B Cl3 0.89 2.85 3.461(6) 127.1 2_646 yes
O3 H3 Cl4 0.82 2.85 3.492(5) 136.5 . yes
O3 H3 Cl12 0.82 2.65 3.297(5) 137.1 . yes
C4 H4A O4 0.97 2.66 2.939(9) 96.8 . yes
C4 H4B Cl9 0.97 3.10 3.475(7) 104.7 1_655 yes
N2 H2A Cl5 0.89 2.46 3.323(7) 164.5 2_647 yes
N2 H2B Cl1 0.89 2.69 3.395(5) 136.7 2_646 yes
N2 H2B Cl6 0.89 2.71 3.468(6) 144.4 2_646 yes
C1 H1C Cl4 0.98 2.88 3.519(6) 123.8 . yes
N3 H3C O1 0.89 1.94 2.810(8) 164.9 . yes
N3 H3C O2 0.89 2.57 2.883(8) 101.8 . yes
N3 H3D Cl4 0.89 2.59 3.310(5) 138.4 . yes
N3 H3D Cl6 0.89 3.06 3.596(6) 120.8 . yes
C10 H10A Cl10 0.97 3.17 3.596(7) 108.1 2_646 yes
C16 H16A Cl12 0.97 2.77 3.492(8) 131.6 1_556 yes
C20 H20B Cl3 0.97 2.93 3.550(7) 122.7 2_646 yes
C3 H3B Cl9 0.97 2.89 3.595(7) 130.8 1_655 yes
C13 H13A O4 0.97 3.00 3.598(8) 121.2 . yes
C15 H15B O4 0.97 2.64 3.417(9) 137.4 1_455 yes
C17 H17A Cl9 0.97 2.87 3.555(6) 128.5 2_646 yes
C9 H9B O2 0.97 2.63 2.907(9) 96.6 . yes

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
O1 C8 C12 C14 177.7(6) . . . . ?
O1 C8 C11 N5 -175.5(4) . . . . ?
O4 C6 C20 N1 65.5(7) . . . . ?
O4 C6 C3 C4 -67.1(7) . . . . ?
O2 C5 C19 C9 -65.9(8) . . . . ?
O3 C1 C13 C7 -174.0(6) . . . . ?
O3 C1 C2 N2 171.5(5) . . . . ?
C1 C13 C7 C17 58.1(7) . . . . ?
N3 C18 C5 O2 63.3(8) . . . . ?
N3 C18 C5 C19 -56.8(9) . . . . ?
N3 C15 C9 C19 57.1(8) . . . . ?
C8 C12 C14 C16 55.9(7) . . . . ?
C10 N1 C20 C6 56.9(8) . . . . ?
C10 C4 C3 C6 -55.1(8) . . . . ?
C12 C8 C11 N5 58.1(6) . . . . ?
C12 C14 C16 N5 -54.1(8) . . . . ?
C16 N5 C11 C8 -56.4(7) . . . . ?
C18 N3 C15 C9 -60.6(8) . . . . ?
C18 C5 C19 C9 55.8(9) . . . . ?
C20 N1 C10 C4 -57.1(8) . . . . ?
C20 C6 C3 C4 54.4(8) . . . . ?
C11 N5 C16 C14 54.5(7) . . . . ?
C11 C8 C12 C14 -58.4(7) . . . . ?
C3 C4 C10 N1 55.5(8) . . . . ?
C3 C6 C20 N1 -54.7(8) . . . . ?
C13 C1 C2 N2 53.3(8) . . . . ?
C13 C7 C17 N2 -59.0(7) . . . . ?
C15 N3 C18 C5 60.3(9) . . . . ?
C15 C9 C19 C5 -55.9(9) . . . . ?
C2 N2 C17 C7 59.7(8) . . . . ?
C2 C1 C13 C7 -54.2(8) . . . . ?
C17 N2 C2 C1 -56.7(8) . . . . ?

_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 1.993
_oxdiff_exptl_absorpt_empirical_full_min 0.595
