# Electronic Supplementary Material (ESI) for Materials Horizons.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_20210729-3
_database_code_depnum_ccdc_archive 'CCDC 2207676'
loop_
_audit_author_name
_audit_author_address
'Tin halides'
;Nankai University
China
;
_audit_update_record             
;
2022-09-16 deposited with the CCDC.	2023-01-05 downloaded from the CCDC.
;
_audit_creation_date             2022-01-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        'S- ClMBA-Sn-Cl'
_chemical_formula_moiety         'Cl6 Sn, 2(C8 H11 Cl N)'
_chemical_formula_sum            'C16 H22 Cl8 N2 Sn'
_chemical_formula_weight         644.64
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   12.2556(2)
_cell_length_b                   7.10740(10)
_cell_length_c                   14.0867(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.156(2)
_cell_angle_gamma                90
_cell_volume                     1214.62(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14479
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.5570
_cell_measurement_theta_min      3.6930
_shelx_estimated_absorpt_T_max   0.594
_shelx_estimated_absorpt_T_min   0.444
_exptl_absorpt_coefficient_mu    1.938
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92303
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             636
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.881
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19109
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.849
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.538
_diffrn_reflns_theta_min         3.724
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.881
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -37.00  11.00   0.50    0.50    --   -1.20 -82.00  30.00   96
  2  ω    -49.00  31.00   0.50    0.50    --   -1.20 -77.00-150.00  160
  3  ω    -49.00  -7.00   0.50    0.50    --   -1.20 -77.00 -60.00   84
  4  ω    -91.00  10.00   0.50    0.50    --   -1.20 -38.00 150.00  202
  5  ω    -33.00  11.00   0.50    0.50    --   -1.20 -82.00  60.00   88
  6  ω    -22.00  44.00   0.50    0.50    --    1.30  38.00-180.00  132
  7  ω    -35.00  -8.00   0.50    0.50    --    1.30 -82.00-180.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0032245000
_diffrn_orient_matrix_UB_12      0.0963114000
_diffrn_orient_matrix_UB_13      -0.0125481000
_diffrn_orient_matrix_UB_21      -0.0103443000
_diffrn_orient_matrix_UB_22      0.0262026000
_diffrn_orient_matrix_UB_23      0.0464622000
_diffrn_orient_matrix_UB_31      0.0574665000
_diffrn_orient_matrix_UB_32      -0.0007328000
_diffrn_orient_matrix_UB_33      0.0164097000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Mo) X-ray DW Source'
_reflns_Friedel_coverage         0.794
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.811
_reflns_number_gt                6187
_reflns_number_total             6331
_reflns_odcompleteness_completeness 99.48
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 
;
 Flack x determined using 2708 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.040(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         6331
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0166
_refine_ls_R_factor_gt           0.0160
_refine_ls_restrained_S_all      1.035
_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)+(0.0169P)²+0.0327P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0362
_refine_ls_wR_factor_ref         0.0364
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7), C15(H15)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C3(H3), C1(H1), C4(H4), C11(H11), C12(H12), C6(H6), C14(H14)
2.c Idealised Me refined as rotating group:
 N2(H2A,H2B,H2C), N1(H1A,H1B,H1C), C8(H8A,H8B,H8C), C16(H16A,H16B,H16C)
;
_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 0.73801(2) 0.63329(3) 0.49266(2) 0.01055(4) Uani 1 1 d . . . . .
Cl5 Cl 0.60420(5) 0.85802(9) 0.41868(5) 0.01460(12) Uani 1 1 d . . . . .
Cl4 Cl 0.84712(4) 0.90340(8) 0.56206(4) 0.01486(12) Uani 1 1 d . . . . .
Cl7 Cl 0.83606(4) 0.64552(11) 0.35394(4) 0.01708(11) Uani 1 1 d . . . . .
Cl3 Cl 0.64225(4) 0.61876(11) 0.63090(4) 0.01518(10) Uani 1 1 d . . . . .
Cl8 Cl 0.88034(4) 0.42230(9) 0.56933(4) 0.01409(11) Uani 1 1 d . . . . .
Cl6 Cl 0.63339(5) 0.36682(9) 0.42362(5) 0.01551(12) Uani 1 1 d . . . . .
Cl1 Cl 1.16907(5) 0.43616(12) 0.00236(5) 0.02908(15) Uani 1 1 d . . . . .
Cl2 Cl 0.68009(5) 0.40437(12) 0.01193(5) 0.03149(17) Uani 1 1 d . . . . .
N2 N 0.38294(16) 0.5924(3) 0.36950(13) 0.0162(4) Uani 1 1 d . . . . .
H2A H 0.4227 0.6975 0.3728 0.019 Uiso 1 1 calc GR . . . .
H2B H 0.4259 0.4962 0.3911 0.019 Uiso 1 1 calc GR . . . .
H2C H 0.3290 0.6046 0.4052 0.019 Uiso 1 1 calc GR . . . .
N1 N 0.90458(16) 0.1957(3) 0.37460(14) 0.0154(4) Uani 1 1 d . . . . .
H1A H 0.8837 0.3156 0.3702 0.019 Uiso 1 1 calc GR . . . .
H1B H 0.9759 0.1891 0.3977 0.019 Uiso 1 1 calc GR . . . .
H1C H 0.8656 0.1349 0.4137 0.019 Uiso 1 1 calc GR . . . .
C2 C 1.08934(19) 0.3445(4) 0.08460(17) 0.0192(5) Uani 1 1 d . . . . .
C9 C 0.58058(18) 0.6226(5) 0.13241(15) 0.0226(5) Uani 1 1 d . . . . .
H9 H 0.6320 0.7147 0.1233 0.027 Uiso 1 1 calc R . . . .
C3 C 1.11330(19) 0.1691(4) 0.12338(17) 0.0220(6) Uani 1 1 d . . . . .
H3 H 1.1727 0.1008 0.1073 0.026 Uiso 1 1 calc R . . . .
C10 C 0.58293(19) 0.4487(4) 0.08839(16) 0.0204(5) Uani 1 1 d . . . . .
C1 C 1.0017(2) 0.4505(4) 0.10874(17) 0.0206(5) Uani 1 1 d . . . . .
H1 H 0.9872 0.5699 0.0830 0.025 Uiso 1 1 calc R . . . .
C4 C 1.04761(19) 0.0954(4) 0.18687(16) 0.0177(5) Uani 1 1 d . . . . .
H4 H 1.0636 -0.0227 0.2137 0.021 Uiso 1 1 calc R . . . .
C7 C 0.88495(17) 0.1059(3) 0.27614(15) 0.0143(4) Uani 1 1 d . . . . .
H7 H 0.9053 -0.0272 0.2832 0.017 Uiso 1 1 calc R . . . .
C11 C 0.5091(2) 0.3088(4) 0.10259(18) 0.0205(5) Uani 1 1 d . . . . .
H11 H 0.5121 0.1922 0.0731 0.025 Uiso 1 1 calc R . . . .
C5 C 0.95780(18) 0.1966(3) 0.21096(16) 0.0135(4) Uani 1 1 d . . . . .
C12 C 0.42990(19) 0.3454(4) 0.16183(17) 0.0177(5) Uani 1 1 d . . . . .
H12 H 0.3799 0.2518 0.1723 0.021 Uiso 1 1 calc R . . . .
C6 C 0.93663(19) 0.3745(4) 0.17196(17) 0.0179(5) Uani 1 1 d . . . . .
H6 H 0.8778 0.4439 0.1885 0.021 Uiso 1 1 calc R . . . .
C8 C 0.76214(18) 0.1168(5) 0.23887(16) 0.0211(5) Uani 1 1 d . . . . .
H8A H 0.7217 0.0474 0.2808 0.032 Uiso 1 1 calc GR . . . .
H8B H 0.7485 0.0641 0.1756 0.032 Uiso 1 1 calc GR . . . .
H8C H 0.7389 0.2459 0.2368 0.032 Uiso 1 1 calc GR . . . .
C14 C 0.50027(19) 0.6571(4) 0.19033(16) 0.0199(5) Uani 1 1 d . . . . .
H14 H 0.4972 0.7741 0.2194 0.024 Uiso 1 1 calc R . . . .
C13 C 0.42440(19) 0.5191(3) 0.20540(16) 0.0146(5) Uani 1 1 d . . . . .
C15 C 0.33360(19) 0.5561(3) 0.26585(16) 0.0146(4) Uani 1 1 d . . . . .
H15 H 0.2882 0.4423 0.2645 0.017 Uiso 1 1 calc R . . . .
C16 C 0.2584(2) 0.7186(4) 0.23011(18) 0.0210(5) Uani 1 1 d . . . . .
H16A H 0.2026 0.7331 0.2710 0.032 Uiso 1 1 calc GR . . . .
H16B H 0.2242 0.6933 0.1658 0.032 Uiso 1 1 calc GR . . . .
H16C H 0.3009 0.8323 0.2310 0.032 Uiso 1 1 calc GR . . . .


_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 Cl5 2.4169(6) . ?
Sn1 Cl4 2.4614(6) . ?
Sn1 Cl7 2.4364(5) . ?
Sn1 Cl3 2.4143(5) . ?
Sn1 Cl8 2.4339(6) . ?
Sn1 Cl6 2.4130(6) . ?
Cl1 C2 1.744(2) . ?
Cl2 C10 1.744(2) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?
N2 C15 1.521(3) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N1 C7 1.515(3) . ?
C2 C3 1.376(4) . ?
C2 C1 1.393(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.385(4) . ?
C9 C14 1.386(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.388(3) . ?
C10 C11 1.378(4) . ?
C1 H1 0.9300 . ?
C1 C6 1.387(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.396(3) . ?
C7 H7 0.9800 . ?
C7 C5 1.513(3) . ?
C7 C8 1.524(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.391(4) . ?
C5 C6 1.389(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.385(4) . ?
C6 H6 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C14 H14 0.9300 . ?
C14 C13 1.388(3) . ?
C13 C15 1.517(3) . ?
C15 H15 0.9800 . ?
C15 C16 1.519(3) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl5 Sn1 Cl4 87.30(2) . . ?
Cl5 Sn1 Cl7 90.70(2) . . ?
Cl5 Sn1 Cl8 176.62(2) . . ?
Cl7 Sn1 Cl4 89.36(2) . . ?
Cl3 Sn1 Cl5 89.90(2) . . ?
Cl3 Sn1 Cl4 90.68(2) . . ?
Cl3 Sn1 Cl7 179.39(3) . . ?
Cl3 Sn1 Cl8 90.89(2) . . ?
Cl8 Sn1 Cl4 89.40(2) . . ?
Cl8 Sn1 Cl7 88.50(2) . . ?
Cl6 Sn1 Cl5 93.19(2) . . ?
Cl6 Sn1 Cl4 179.15(2) . . ?
Cl6 Sn1 Cl7 89.95(2) . . ?
Cl6 Sn1 Cl3 90.01(2) . . ?
Cl6 Sn1 Cl8 90.10(2) . . ?
H2A N2 H2B 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C15 N2 H2A 109.5 . . ?
C15 N2 H2B 109.5 . . ?
C15 N2 H2C 109.5 . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C7 N1 H1A 109.5 . . ?
C7 N1 H1B 109.5 . . ?
C7 N1 H1C 109.5 . . ?
C3 C2 Cl1 119.6(2) . . ?
C3 C2 C1 121.5(2) . . ?
C1 C2 Cl1 118.9(2) . . ?
C10 C9 H9 120.6 . . ?
C10 C9 C14 118.9(3) . . ?
C14 C9 H9 120.6 . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.1(2) . . ?
C4 C3 H3 120.4 . . ?
C9 C10 Cl2 119.8(2) . . ?
C11 C10 Cl2 118.7(2) . . ?
C11 C10 C9 121.5(2) . . ?
C2 C1 H1 120.7 . . ?
C6 C1 C2 118.7(2) . . ?
C6 C1 H1 120.7 . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.8(2) . . ?
C5 C4 H4 119.6 . . ?
N1 C7 H7 108.0 . . ?
N1 C7 C8 108.34(18) . . ?
C5 C7 N1 110.23(18) . . ?
C5 C7 H7 108.0 . . ?
C5 C7 C8 114.10(19) . . ?
C8 C7 H7 108.0 . . ?
C10 C11 H11 120.6 . . ?
C10 C11 C12 118.7(3) . . ?
C12 C11 H11 120.6 . . ?
C4 C5 C7 118.8(2) . . ?
C6 C5 C4 118.8(2) . . ?
C6 C5 C7 122.3(2) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 121.0(2) . . ?
C13 C12 H12 119.5 . . ?
C1 C6 C5 121.1(2) . . ?
C1 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
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 . . ?
C9 C14 H14 119.6 . . ?
C9 C14 C13 120.8(3) . . ?
C13 C14 H14 119.6 . . ?
C12 C13 C14 119.1(2) . . ?
C12 C13 C15 119.3(2) . . ?
C14 C13 C15 121.6(2) . . ?
N2 C15 H15 107.8 . . ?
C13 C15 N2 110.18(17) . . ?
C13 C15 H15 107.8 . . ?
C13 C15 C16 113.9(2) . . ?
C16 C15 N2 109.21(19) . . ?
C16 C15 H15 107.8 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

_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 1.246
_oxdiff_exptl_absorpt_empirical_full_min 0.787

# start Validation Reply Form
_vrf_PLAT910_20210729-3          
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         12 Note  
RESPONSE: These low angle reflections are blocked by the beamstop,
and the completion of collected reflections are enough.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_19
_database_code_depnum_ccdc_archive 'CCDC 2210697'
loop_
_audit_author_name
_audit_author_address
'Xiao Han'
;Nankai University
China
;
_audit_update_record             
;
2022-10-02 deposited with the CCDC.	2023-01-05 downloaded from the CCDC.
;
_audit_creation_date             2022-09-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        rac-FMBA-SnCl
_chemical_formula_moiety         'Cl6 Sn, 2(C8 H11 F N)'
_chemical_formula_sum            'C16 H22 Cl6 F2 N2 Sn'
_chemical_formula_weight         611.74
_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 0.0181 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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.9427(7)
_cell_length_b                   7.1499(3)
_cell_length_c                   12.4112(6)
_cell_angle_alpha                90
_cell_angle_beta                 109.933(5)
_cell_angle_gamma                90
_cell_volume                     1163.14(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3860
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.5310
_cell_measurement_theta_min      6.7670
_shelx_estimated_absorpt_T_max   0.092
_shelx_estimated_absorpt_T_min   0.049
_exptl_absorpt_coefficient_mu    15.275
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51302
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6707
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.639
_diffrn_reflns_theta_min         6.755
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    103.00 128.00   0.50    1.86    --  101.30 -36.00-176.00   50
  2  ω     82.00 107.00   0.50    1.86    --  101.30  36.00 -20.00   50
  3  ω    109.00 134.00   0.50    1.86    --  101.30  36.00 -20.00   50
  4  ω     58.00  84.00   0.50    1.86    --  101.30 -36.00-176.00   52
  5  ω    -10.00  16.00   0.50    0.50    --    0.00  82.00-180.00   52
  6  ω    -26.00   0.00   0.50    0.50    --    0.00  82.00-150.00   52
  7  ω    -56.00 -31.00   0.50    0.50    --    0.00 -36.00-176.00   50
  8  ω    -38.00  -3.00   0.50    0.50    --    0.00 -82.00  30.00   70
  9  ω      3.00  33.00   0.50    0.50    --    0.00  82.00-150.00   60
 10  ω    -37.00  34.00   0.50    0.50    --    0.00 -82.00-150.00  142
 11  ω      7.00  32.00   0.50    0.50    --    0.00  36.00 -20.00   50
 12  ω    -23.00  18.00   0.50    0.50    --    0.00 -82.00 -90.00   82
 13  ω     12.00 127.00   0.50    1.86    --  101.30 -38.00  60.00  230
 14  ω     81.00 177.00   0.50    1.86    --  101.30  38.00 -60.00  192
 15  ω     12.00  93.00   0.50    1.86    --  101.30 -57.00  60.00  162
 16  ω    116.00 166.00   0.50    1.86    --  101.30  82.00-180.00  100
 17  ω    110.00 135.00   0.50    1.86    --  101.30 -77.00 -60.00   50
 18  ω    114.00 190.00   0.50    1.86    --  101.30  82.00 -30.00  152
 19  ω     98.00 132.00   0.50    1.86    --  101.30  19.00 -90.00   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1121640000
_diffrn_orient_matrix_UB_12      0.0137398000
_diffrn_orient_matrix_UB_13      0.0795321000
_diffrn_orient_matrix_UB_21      0.0278666000
_diffrn_orient_matrix_UB_22      0.0971843000
_diffrn_orient_matrix_UB_23      -0.0962123000
_diffrn_orient_matrix_UB_31      -0.0217352000
_diffrn_orient_matrix_UB_32      0.1917219000
_diffrn_orient_matrix_UB_33      0.0430522000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2086
_reflns_number_total             2338
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.182
_refine_diff_density_min         -1.130
_refine_diff_density_rms         0.151
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_reflns         2338
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0502
_refine_ls_restrained_S_all      1.074
_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)+(0.0740P)²+3.5137P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1339
_refine_ls_wR_factor_ref         0.1370
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00C(H00I)
2.b Aromatic/amide H refined with riding coordinates:
 C008(H008), C00A(H00G), C00B(H00H), C00D(H00J)
2.c Idealised Me refined as rotating group:
 N005(H00A,H00B,H00C), C007(H00D,H00E,H00F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn01 Sn 0.5000 0.0000 0.0000 0.02275(18) Uani 1 2 d S T P . .
Cl02 Cl 0.42022(9) 0.21788(16) 0.09259(10) 0.0269(3) Uani 1 1 d . . . . .
Cl04 Cl 0.35057(10) 0.00246(15) -0.17175(11) 0.0329(3) Uani 1 1 d . . . . .
N005 N 0.6336(3) 0.4553(7) 0.2202(4) 0.0306(9) Uani 1 1 d . . . . .
H00A H 0.5952 0.5083 0.1526 0.037 Uiso 1 1 calc GR . . . .
H00B H 0.6041 0.4774 0.2740 0.037 Uiso 1 1 calc GR . . . .
H00C H 0.6378 0.3297 0.2105 0.037 Uiso 1 1 calc GR . . . .
F006 F 0.9920(3) 0.2322(8) 0.6725(4) 0.0903(19) Uani 1 1 d . . . . .
C007 C 0.7782(5) 0.5308(11) 0.1602(6) 0.0488(17) Uani 1 1 d . . . . .
H00D H 0.7829 0.4004 0.1383 0.073 Uiso 1 1 calc GR . . . .
H00E H 0.8461 0.5881 0.1842 0.073 Uiso 1 1 calc GR . . . .
H00F H 0.7322 0.5996 0.0947 0.073 Uiso 1 1 calc GR . . . .
C008 C 0.8394(4) 0.2642(9) 0.3745(5) 0.0419(14) Uani 1 1 d . . . . .
H008 H 0.8197 0.1872 0.3081 0.050 Uiso 1 1 calc R . . . .
C009 C 0.8061(4) 0.4473(9) 0.3664(5) 0.0344(12) Uani 1 1 d . . . . .
C00A C 0.9004(5) 0.4837(11) 0.5680(6) 0.050(2) Uani 1 1 d . . . . .
H00G H 0.9224 0.5593 0.6349 0.061 Uiso 1 1 calc R . . . .
C00B C 0.8374(4) 0.5558(9) 0.4650(6) 0.0415(14) Uani 1 1 d . . . . .
H00H H 0.8151 0.6819 0.4616 0.050 Uiso 1 1 calc R . . . .
C00C C 0.7374(5) 0.5373(9) 0.2583(5) 0.0381(13) Uani 1 1 d . . . . .
H00I H 0.7307 0.6721 0.2760 0.046 Uiso 1 1 calc R . . . .
C00D C 0.9008(4) 0.1923(9) 0.4779(7) 0.0508(17) Uani 1 1 d . . . . .
H00J H 0.9226 0.0657 0.4834 0.061 Uiso 1 1 calc R . . . .
C00E C 0.9300(4) 0.3038(11) 0.5716(5) 0.0460(16) Uani 1 1 d . . . . .
Cl1 Cl 0.43041(9) -0.26515(16) 0.07157(10) 0.0297(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn01 Cl02 2.4200(11) . ?
Sn01 Cl02 2.4200(11) 3_655 ?
Sn01 Cl04 2.4201(12) 3_655 ?
Sn01 Cl04 2.4201(12) . ?
Sn01 Cl1 2.4315(12) . ?
Sn01 Cl1 2.4315(12) 3_655 ?
N005 H00A 0.9100 . ?
N005 H00B 0.9100 . ?
N005 H00C 0.9100 . ?
N005 C00C 1.482(7) . ?
F006 C00E 1.356(7) . ?
C007 H00D 0.9800 . ?
C007 H00E 0.9800 . ?
C007 H00F 0.9800 . ?
C007 C00C 1.510(9) . ?
C008 H008 0.9500 . ?
C008 C009 1.380(9) . ?
C008 C00D 1.377(9) . ?
C009 C00B 1.388(9) . ?
C009 C00C 1.502(8) . ?
C00A H00G 0.9500 . ?
C00A C00B 1.381(10) . ?
C00A C00E 1.347(10) . ?
C00B H00H 0.9500 . ?
C00C H00I 1.0000 . ?
C00D H00J 0.9500 . ?
C00D C00E 1.353(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl02 Sn01 Cl02 180.0 . 3_655 ?
Cl02 Sn01 Cl04 89.05(4) 3_655 . ?
Cl02 Sn01 Cl04 90.95(4) 3_655 3_655 ?
Cl02 Sn01 Cl04 90.95(4) . . ?
Cl02 Sn01 Cl04 89.05(4) . 3_655 ?
Cl02 Sn01 Cl1 91.33(4) . . ?
Cl02 Sn01 Cl1 91.33(4) 3_655 3_655 ?
Cl02 Sn01 Cl1 88.67(4) 3_655 . ?
Cl02 Sn01 Cl1 88.67(4) . 3_655 ?
Cl04 Sn01 Cl04 180.0 . 3_655 ?
Cl04 Sn01 Cl1 89.80(4) 3_655 3_655 ?
Cl04 Sn01 Cl1 90.20(4) 3_655 . ?
Cl04 Sn01 Cl1 89.80(4) . . ?
Cl04 Sn01 Cl1 90.20(4) . 3_655 ?
Cl1 Sn01 Cl1 180.0 . 3_655 ?
H00A N005 H00B 109.5 . . ?
H00A N005 H00C 109.5 . . ?
H00B N005 H00C 109.5 . . ?
C00C N005 H00A 109.5 . . ?
C00C N005 H00B 109.5 . . ?
C00C N005 H00C 109.5 . . ?
H00D C007 H00E 109.5 . . ?
H00D C007 H00F 109.5 . . ?
H00E C007 H00F 109.5 . . ?
C00C C007 H00D 109.5 . . ?
C00C C007 H00E 109.5 . . ?
C00C C007 H00F 109.5 . . ?
C009 C008 H008 119.7 . . ?
C00D C008 H008 119.7 . . ?
C00D C008 C009 120.6(6) . . ?
C008 C009 C00B 118.0(5) . . ?
C008 C009 C00C 124.6(6) . . ?
C00B C009 C00C 117.4(6) . . ?
C00B C00A H00G 120.7 . . ?
C00E C00A H00G 120.7 . . ?
C00E C00A C00B 118.6(6) . . ?
C009 C00B H00H 119.4 . . ?
C00A C00B C009 121.1(6) . . ?
C00A C00B H00H 119.4 . . ?
N005 C00C C007 109.0(5) . . ?
N005 C00C C009 111.8(5) . . ?
N005 C00C H00I 107.3 . . ?
C007 C00C H00I 107.3 . . ?
C009 C00C C007 113.9(5) . . ?
C009 C00C H00I 107.3 . . ?
C008 C00D H00J 120.3 . . ?
C00E C00D C008 119.4(6) . . ?
C00E C00D H00J 120.3 . . ?
C00A C00E F006 118.8(7) . . ?
C00A C00E C00D 122.4(6) . . ?
C00D C00E F006 118.8(7) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.418
_oxdiff_exptl_absorpt_empirical_full_min 0.533
####################################################################### 
# 
# 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_r-5
_database_code_depnum_ccdc_archive 'CCDC 2207677'
loop_
_audit_author_name
_audit_author_address
'Tin halides'
;Nankai University
China
;
_audit_update_record             
;
2022-09-16 deposited with the CCDC.	2023-01-05 downloaded from the CCDC.
;
_audit_creation_date             2022-09-09
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        R-ClMBA-SnCl
_chemical_formula_moiety         'Cl6 Sn, 2(C8 H11 Cl N)'
_chemical_formula_sum            'C16 H22 Cl8 N2 Sn'
_chemical_formula_weight         644.64
_chemical_absolute_configuration rmad
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   12.24200(10)
_cell_length_b                   7.11420(10)
_cell_length_c                   14.09090(10)
_cell_angle_alpha                90
_cell_angle_beta                 98.1950(10)
_cell_angle_gamma                90
_cell_volume                     1214.67(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10175
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      76.0020
_cell_measurement_theta_min      4.4360
_shelx_estimated_absorpt_T_max   0.083
_shelx_estimated_absorpt_T_min   0.044
_exptl_absorpt_coefficient_mu    16.518
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
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    1.763
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15530
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.168
_diffrn_reflns_theta_min         3.648
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -22.00   4.00   0.50    0.50    --    0.00  23.00  88.00   52
  2  ω     27.00  67.00   0.50    0.50    --    0.00  23.00  88.00   80
  3  ω    114.00 153.00   0.50    1.55    --  101.90  23.00  88.00   78
  4  ω    166.00 191.00   0.50    1.55    --  101.90  23.00  88.00   50
  5  ω    -46.00 -20.00   0.50    0.50    --    0.00 -23.00 -76.00   52
  6  ω    -33.00  47.00   0.50    0.50    --    0.00  77.00  60.00  160
  7  ω    -89.00 -63.00   0.50    0.50    --    0.00 -38.00 150.00   52
  8  ω    -31.00  34.00   0.50    0.50    --    0.00  82.00 -30.00  130
  9  ω    -32.00  44.00   0.50    0.50    --    0.00  77.00-180.00  152
 10  ω    -30.00  22.00   0.50    0.50    --    0.00 -38.00 150.00  104
 11  ω     -8.00  17.00   0.50    0.50    --    0.00  82.00 -90.00   50
 12  ω     74.00 100.00   0.50    1.55    --  101.90  57.00-120.00   52
 13  ω     12.00 127.00   0.50    1.55    --  101.90 -38.00 120.00  230
 14  ω     12.00 129.00   0.50    1.55    --  101.90 -57.00 120.00  234
 15  ω     76.00 102.00   0.50    1.55    --  101.90  57.00-150.00   52
 16  ω     75.00 100.00   0.50    1.55    --  101.90  77.00 150.00   50
 17  ω     81.00 107.00   0.50    1.55    --  101.90  82.00-180.00   52
 18  ω     17.00  43.00   0.50    1.55    --  101.90 -77.00-180.00   52
 19  ω    150.00 188.00   0.50    1.55    --  101.90  53.00 145.74   76
 20  ω     75.00 101.00   0.50    1.55    --  101.90  53.00 145.74   52
 21  ω     84.00 110.00   0.50    1.55    --  101.90  38.00-120.00   52
 22  ω     74.00 102.00   0.50    1.55    --  101.90  57.00 150.00   56
 23  ω     76.00 128.00   0.50    1.55    --  101.90  37.00-101.42  104
 24  ω     74.00 100.00   0.50    1.55    --  101.90  57.00-180.00   52
 25  ω     74.00  99.00   0.50    1.55    --  101.90  57.00 120.00   50
 26  ω    141.00 167.00   0.50    1.55    --  101.90  57.00 120.00   52
 27  ω     74.00 105.00   0.50    1.55    --  101.90  60.00-109.21   62
 28  ω     74.00 100.00   0.50    1.55    --  101.90  57.00-155.82   52
 29  ω     75.00 101.00   0.50    1.55    --  101.90  77.00 120.00   52
 30  ω     82.00 107.00   0.50    1.55    --  101.90  77.00-180.00   50
 31  ω     76.00 132.00   0.50    1.55    --  101.90 -77.00-180.00  112
 32  ω     77.00 190.00   0.50    1.55    --  101.90  39.00-171.79  226
 33  ω    115.00 181.00   0.50    1.55    --  101.90  82.00-120.00  132
 34  ω     86.00 112.00   0.50    1.55    --  101.90  38.00 120.00   52
 35  ω     66.00 188.00   0.50    1.55    --  101.90  19.00-180.00  244
 36  ω     71.00 132.00   0.50    1.55    --  101.90  26.00-112.18  122
 37  ω     45.00 121.00   0.50    1.55    --  101.90 -23.00 -76.00  152
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0946887000
_diffrn_orient_matrix_UB_12      -0.0651665000
_diffrn_orient_matrix_UB_13      0.0534835000
_diffrn_orient_matrix_UB_21      0.0804116000
_diffrn_orient_matrix_UB_22      -0.0067852000
_diffrn_orient_matrix_UB_23      0.0945998000
_diffrn_orient_matrix_UB_31      -0.0270987000
_diffrn_orient_matrix_UB_32      0.2063565000
_diffrn_orient_matrix_UB_33      0.0198726000
_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 (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.763
_reflns_Friedel_fraction_full    0.932
_reflns_Friedel_fraction_max     0.889
_reflns_number_gt                4538
_reflns_number_total             4776
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.917
_refine_diff_density_min         -0.851
_refine_diff_density_rms         0.118
_refine_ls_abs_structure_details 
;
 Flack x determined using 1853 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.018(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         4776
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0309
_refine_ls_restrained_S_all      1.003
_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)+(0.0539P)²+0.2798P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0839
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7), C15(H15)
2.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C5(H5), C6(H6), C11(H11), C3(H3), C2(H2), C13(H13), C14(H14)
2.c Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), N2(H2A,H2B,H2C), C16(H16A,H16B,H16C), 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 0.73803(3) 0.36649(6) 0.49261(2) 0.01454(11) Uani 1 1 d . . . . .
Cl2 Cl 0.60427(13) 0.1418(2) 0.41876(11) 0.0192(3) Uani 1 1 d . . . . .
Cl3 Cl 0.84720(12) 0.0963(2) 0.56197(11) 0.0194(3) Uani 1 1 d . . . . .
Cl4 Cl 0.88041(13) 0.5775(2) 0.56924(10) 0.0182(3) Uani 1 1 d . . . . .
Cl5 Cl 0.63328(13) 0.6324(2) 0.42360(11) 0.0193(3) Uani 1 1 d . . . . .
Cl6 Cl 0.83596(11) 0.3541(3) 0.35373(9) 0.0216(3) Uani 1 1 d . . . . .
Cl1 Cl 0.64245(11) 0.3811(3) 0.63098(9) 0.0195(3) Uani 1 1 d . . . . .
Cl7 Cl 1.16907(14) 0.5636(3) 0.00234(11) 0.0325(4) Uani 1 1 d . . . . .
Cl8 Cl 0.67995(14) 0.5953(3) 0.01182(12) 0.0350(5) Uani 1 1 d . . . . .
N1 N 0.9046(4) 0.8040(8) 0.3745(3) 0.0195(12) Uani 1 1 d . . . . .
H1A H 0.879775 0.686328 0.371076 0.023 Uiso 1 1 calc R U . . .
H1B H 0.869342 0.869449 0.414617 0.023 Uiso 1 1 calc R U . . .
H1C H 0.976662 0.804106 0.395766 0.023 Uiso 1 1 calc R U . . .
N2 N 0.3823(4) 0.4074(8) 0.3691(3) 0.0205(13) Uani 1 1 d . . . . .
H2A H 0.420175 0.300289 0.372863 0.025 Uiso 1 1 calc R U . . .
H2B H 0.328304 0.399277 0.405067 0.025 Uiso 1 1 calc R U . . .
H2C H 0.427139 0.501657 0.390045 0.025 Uiso 1 1 calc R U . . .
C12 C 0.4237(5) 0.4811(9) 0.2058(4) 0.0185(13) Uani 1 1 d . . . . .
C10 C 0.5808(5) 0.3783(13) 0.1325(4) 0.0264(13) Uani 1 1 d . . . . .
H10 H 0.632659 0.286839 0.123643 0.032 Uiso 1 1 calc R U . . .
C5 C 0.9367(5) 0.6251(10) 0.1720(4) 0.0230(14) Uani 1 1 d . . . . .
H5 H 0.878099 0.555478 0.188774 0.028 Uiso 1 1 calc R U . . .
C6 C 1.0019(6) 0.5497(11) 0.1086(4) 0.0250(14) Uani 1 1 d . . . . .
H6 H 0.987474 0.430553 0.082660 0.030 Uiso 1 1 calc R U . . .
C9 C 0.5828(6) 0.5519(12) 0.0881(4) 0.0251(14) Uani 1 1 d . . . . .
C16 C 0.2586(6) 0.2817(11) 0.2303(5) 0.0253(14) Uani 1 1 d . . . . .
H16A H 0.301614 0.168944 0.229520 0.038 Uiso 1 1 calc R U . . .
H16B H 0.222852 0.308457 0.166579 0.038 Uiso 1 1 calc R U . . .
H16C H 0.203966 0.264774 0.272070 0.038 Uiso 1 1 calc R U . . .
C8 C 0.7620(5) 0.8837(12) 0.2390(4) 0.0256(14) Uani 1 1 d . . . . .
H8A H 0.739192 0.754591 0.233133 0.038 Uiso 1 1 calc R U . . .
H8B H 0.747847 0.943504 0.177414 0.038 Uiso 1 1 calc R U . . .
H8C H 0.721590 0.946935 0.283088 0.038 Uiso 1 1 calc R U . . .
C11 C 0.5002(5) 0.3427(12) 0.1904(4) 0.0241(14) Uani 1 1 d . . . . .
H11 H 0.497153 0.225541 0.219163 0.029 Uiso 1 1 calc R U . . .
C4 C 0.9580(5) 0.8030(9) 0.2107(4) 0.0159(12) Uani 1 1 d . . . . .
C3 C 1.0475(5) 0.9041(10) 0.1865(4) 0.0222(15) Uani 1 1 d . . . . .
H3 H 1.063589 1.022148 0.213231 0.027 Uiso 1 1 calc R U . . .
C7 C 0.8844(5) 0.8930(10) 0.2759(4) 0.0185(13) Uani 1 1 d . . . . .
H7 H 0.904863 1.025975 0.282972 0.022 Uiso 1 1 calc R U . . .
C1 C 1.0887(5) 0.6553(11) 0.0847(4) 0.0224(13) Uani 1 1 d . . . . .
C2 C 1.1131(5) 0.8305(11) 0.1227(4) 0.0260(17) Uani 1 1 d . . . . .
H2 H 1.172444 0.898567 0.106108 0.031 Uiso 1 1 calc R U . . .
C15 C 0.3332(5) 0.4432(9) 0.2659(4) 0.0184(12) Uani 1 1 d . . . . .
H15 H 0.287569 0.556615 0.264507 0.022 Uiso 1 1 calc R U . . .
C13 C 0.4297(6) 0.6539(10) 0.1621(4) 0.0223(13) Uani 1 1 d . . . . .
H13 H 0.379780 0.747549 0.172571 0.027 Uiso 1 1 calc R U . . .
C14 C 0.5090(6) 0.6907(11) 0.1028(4) 0.0243(14) Uani 1 1 d . . . . .
H14 H 0.511865 0.807472 0.073608 0.029 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 Cl2 2.4153(17) . ?
Sn1 Cl3 2.4625(16) . ?
Sn1 Cl4 2.4333(16) . ?
Sn1 Cl5 2.4111(16) . ?
Sn1 Cl6 2.4380(12) . ?
Sn1 Cl1 2.4148(12) . ?
Cl7 C1 1.751(6) . ?
Cl8 C9 1.741(6) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N1 C7 1.515(7) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?
N2 C15 1.514(7) . ?
C12 C11 1.397(9) . ?
C12 C15 1.511(8) . ?
C12 C13 1.381(9) . ?
C10 H10 0.9300 . ?
C10 C9 1.386(12) . ?
C10 C11 1.390(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.388(9) . ?
C5 C4 1.388(9) . ?
C6 H6 0.9300 . ?
C6 C1 1.381(10) . ?
C9 C14 1.374(11) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C16 C15 1.509(10) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C8 C7 1.515(8) . ?
C11 H11 0.9300 . ?
C4 C3 1.394(9) . ?
C4 C7 1.517(8) . ?
C3 H3 0.9300 . ?
C3 C2 1.390(9) . ?
C7 H7 0.9800 . ?
C1 C2 1.373(10) . ?
C2 H2 0.9300 . ?
C15 H15 0.9800 . ?
C13 H13 0.9300 . ?
C13 C14 1.393(9) . ?
C14 H14 0.9300 . ?

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 Cl3 87.17(6) . . ?
Cl2 Sn1 Cl4 176.60(6) . . ?
Cl2 Sn1 Cl6 90.63(6) . . ?
Cl2 Sn1 Cl1 89.98(6) . . ?
Cl4 Sn1 Cl3 89.51(6) . . ?
Cl4 Sn1 Cl6 88.59(5) . . ?
Cl5 Sn1 Cl2 93.25(6) . . ?
Cl5 Sn1 Cl3 179.20(6) . . ?
Cl5 Sn1 Cl4 90.06(6) . . ?
Cl5 Sn1 Cl6 89.93(6) . . ?
Cl5 Sn1 Cl1 90.04(6) . . ?
Cl6 Sn1 Cl3 89.38(6) . . ?
Cl1 Sn1 Cl3 90.64(6) . . ?
Cl1 Sn1 Cl4 90.80(5) . . ?
Cl1 Sn1 Cl6 179.39(7) . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C7 N1 H1A 109.5 . . ?
C7 N1 H1B 109.5 . . ?
C7 N1 H1C 109.5 . . ?
H2A N2 H2B 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C15 N2 H2A 109.5 . . ?
C15 N2 H2B 109.5 . . ?
C15 N2 H2C 109.5 . . ?
C11 C12 C15 121.5(6) . . ?
C13 C12 C11 118.6(6) . . ?
C13 C12 C15 119.9(6) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
C11 C10 C9 119.1(7) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.8(6) . . ?
C5 C6 H6 120.7 . . ?
C1 C6 C5 118.7(7) . . ?
C1 C6 H6 120.7 . . ?
C10 C9 Cl8 119.6(5) . . ?
C14 C9 Cl8 119.2(6) . . ?
C14 C9 C10 121.2(6) . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
C12 C11 H11 119.7 . . ?
C10 C11 C12 120.7(7) . . ?
C10 C11 H11 119.7 . . ?
C5 C4 C3 119.0(5) . . ?
C5 C4 C7 121.9(6) . . ?
C3 C4 C7 119.1(6) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 C4 120.7(6) . . ?
C2 C3 H3 119.6 . . ?
N1 C7 C8 108.7(5) . . ?
N1 C7 C4 110.2(5) . . ?
N1 C7 H7 107.7 . . ?
C8 C7 C4 114.7(5) . . ?
C8 C7 H7 107.7 . . ?
C4 C7 H7 107.7 . . ?
C6 C1 Cl7 118.9(6) . . ?
C2 C1 Cl7 119.0(5) . . ?
C2 C1 C6 122.1(6) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 C3 118.7(6) . . ?
C1 C2 H2 120.6 . . ?
N2 C15 H15 107.7 . . ?
C12 C15 N2 110.3(5) . . ?
C12 C15 H15 107.7 . . ?
C16 C15 N2 109.2(5) . . ?
C16 C15 C12 114.0(5) . . ?
C16 C15 H15 107.7 . . ?
C12 C13 H13 119.3 . . ?
C12 C13 C14 121.4(7) . . ?
C14 C13 H13 119.3 . . ?
C9 C14 C13 119.0(7) . . ?
C9 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?

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
Cl7 C1 C2 C3 178.6(5) . . . . ?
Cl8 C9 C14 C13 178.5(5) . . . . ?
C12 C13 C14 C9 -0.3(10) . . . . ?
C10 C9 C14 C13 -1.2(10) . . . . ?
C5 C6 C1 Cl7 -178.3(5) . . . . ?
C5 C6 C1 C2 0.9(10) . . . . ?
C5 C4 C3 C2 1.6(9) . . . . ?
C5 C4 C7 N1 75.0(7) . . . . ?
C5 C4 C7 C8 -48.0(8) . . . . ?
C6 C5 C4 C3 -1.3(10) . . . . ?
C6 C5 C4 C7 176.6(6) . . . . ?
C6 C1 C2 C3 -0.6(10) . . . . ?
C9 C10 C11 C12 -1.6(10) . . . . ?
C11 C12 C15 N2 65.4(8) . . . . ?
C11 C12 C15 C16 -57.9(8) . . . . ?
C11 C12 C13 C14 0.8(10) . . . . ?
C11 C10 C9 Cl8 -177.6(5) . . . . ?
C11 C10 C9 C14 2.1(10) . . . . ?
C4 C5 C6 C1 0.1(10) . . . . ?
C4 C3 C2 C1 -0.6(10) . . . . ?
C3 C4 C7 N1 -107.1(6) . . . . ?
C3 C4 C7 C8 129.9(7) . . . . ?
C7 C4 C3 C2 -176.4(6) . . . . ?
C15 C12 C11 C10 178.0(6) . . . . ?
C15 C12 C13 C14 -177.1(6) . . . . ?
C13 C12 C11 C10 0.1(9) . . . . ?
C13 C12 C15 N2 -116.8(6) . . . . ?
C13 C12 C15 C16 119.9(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.552
_oxdiff_exptl_absorpt_empirical_full_min 0.472
####################################################################### 
# 
# 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_r-fmba-sn-cl
_database_code_depnum_ccdc_archive 'CCDC 2207679'
loop_
_audit_author_name
_audit_author_address
'Tin halides'
;Nankai University
China
;
_audit_update_record             
;
2022-09-16 deposited with the CCDC.	2023-01-05 downloaded from the CCDC.
;
_audit_creation_date             2022-02-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        R-FMBA-Sn-Cl
_chemical_formula_moiety         'Cl6 Sn, 2(C8 H11 F N)'
_chemical_formula_sum            'C16 H22 Cl6 F2 N2 Sn'
_chemical_formula_weight         611.74
_chemical_absolute_configuration R
_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 0.0181 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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   12.2505(2)
_cell_length_b                   7.16270(10)
_cell_length_c                   14.0193(2)
_cell_angle_alpha                90
_cell_angle_beta                 110.504(2)
_cell_angle_gamma                90
_cell_volume                     1152.21(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8348
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.6180
_cell_measurement_theta_min      3.8150
_shelx_estimated_absorpt_T_max   0.090
_shelx_estimated_absorpt_T_min   0.048
_exptl_absorpt_coefficient_mu    15.420
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30539
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11681
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.754
_diffrn_reflns_theta_min         3.852
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -6.00  31.00   0.50    0.50    --    0.00  60.00  46.00   74
  2  ω    121.00 148.00   0.50    0.57    --  101.30  60.00  46.00   54
  3  ω     93.00 118.00   0.50    0.57    --  101.30  60.00  46.00   50
  4  ω     16.00 128.00   0.50    0.57    --  101.30 -60.00 -92.00  224
  5  ω     -7.00  47.00   0.50    0.50    --    0.00  77.00 -30.00  108
  6  ω    -34.00  38.00   0.50    0.50    --    0.00  82.00  90.00  144
  7  ω    -72.00  27.00   0.50    0.50    --    0.00 -60.00 -92.00  198
  8  ω    -35.00  37.00   0.50    0.50    --    0.00  82.00-120.00  144
  9  ω     -6.00  45.00   0.50    0.50    --    0.00  57.00 150.00  102
 10  ω     75.00 156.00   0.50    0.57    --  101.30  57.00-180.00  162
 11  ω     12.00 137.00   0.50    0.57    --  101.30 -82.00 -90.00  250
 12  ω     66.00 143.00   0.50    0.57    --  101.30  19.00-180.00  154
 13  ω     32.00 137.00   0.50    0.57    --  101.30 -19.00  60.00  210
 14  ω     77.00 175.00   0.50    0.57    --  101.30  38.00  90.00  196
 15  ω    121.00 146.00   0.50    0.57    --  101.30  82.00-120.00   50
 16  ω     74.00 118.00   0.50    0.57    --  101.30  57.00 150.00   88
 17  ω    137.00 162.00   0.50    0.57    --  101.30  57.00 150.00   50
 18  ω     81.00 111.00   0.50    0.57    --  101.30  38.00 120.00   60
 19  ω     82.00 186.00   0.50    0.57    --  101.30  82.00-180.00  208
 20  ω    153.00 188.00   0.50    0.57    --  101.30  38.00 120.00   70
 21  ω    162.00 187.00   0.50    0.57    --  101.30  57.00-180.00   50
 22  ω    166.00 191.00   0.50    0.57    --  101.30  19.00-180.00   50
 23  ω     13.00 127.00   0.50    0.57    --  101.30 -38.00  90.00  228
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0088255000
_diffrn_orient_matrix_UB_12      -0.1400999000
_diffrn_orient_matrix_UB_13      0.0804517000
_diffrn_orient_matrix_UB_21      0.1223199000
_diffrn_orient_matrix_UB_22      0.0583932000
_diffrn_orient_matrix_UB_23      0.0717355000
_diffrn_orient_matrix_UB_31      -0.0549006000
_diffrn_orient_matrix_UB_32      0.1522368000
_diffrn_orient_matrix_UB_33      0.0462672000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.807
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.937
_reflns_number_gt                4482
_reflns_number_total             4590
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.435
_refine_diff_density_min         -2.044
_refine_diff_density_rms         0.144
_refine_ls_abs_structure_details 
;
 Flack x determined using 1951 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.016(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         4590
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0412
_refine_ls_restrained_S_all      1.054
_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)+(0.0869P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1098
_refine_ls_wR_factor_ref         0.1101
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H) groups
 At 1.5 times of:
  All N(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7), C16(H16)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C14(H14), C12(H12), C1(H1), C11(H11), C6(H6), C15(H15)
2.c Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), N2(H2A,H2B,H2C), C17(H17A,H17B,H17C), 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 0.73621(3) 0.21800(5) 0.49923(2) 0.01404(15) Uani 1 1 d . . . . .
Cl5 Cl 0.80550(15) 0.4814(2) 0.42273(13) 0.0191(3) Uani 1 1 d . . . . .
Cl3 Cl 0.83005(14) 0.0012(2) 0.41883(13) 0.0182(3) Uani 1 1 d . . . . .
Cl1 Cl 0.55791(12) 0.2034(3) 0.35233(9) 0.0181(3) Uani 1 1 d . . . . .
Cl6 Cl 0.65029(15) 0.4449(2) 0.57837(13) 0.0180(3) Uani 1 1 d . . . . .
Cl4 Cl 0.91924(12) 0.2284(3) 0.64310(10) 0.0218(3) Uani 1 1 d . . . . .
Cl2 Cl 0.67150(15) -0.0401(2) 0.57560(13) 0.0203(4) Uani 1 1 d . . . . .
N1 N 0.9742(5) 0.7678(8) 0.6261(4) 0.0224(12) Uani 1 1 d . . . . .
H1A H 0.9557 0.8878 0.6268 0.034 Uiso 1 1 calc GR . . . .
H1B H 0.9129 0.7053 0.5850 0.034 Uiso 1 1 calc GR . . . .
H1C H 1.0334 0.7567 0.6037 0.034 Uiso 1 1 calc GR . . . .
N2 N 0.5413(5) 0.6853(9) 0.3567(4) 0.0226(13) Uani 1 1 d . . . . .
H2A H 0.6164 0.6701 0.3938 0.034 Uiso 1 1 calc GR . . . .
H2B H 0.4988 0.6053 0.3776 0.034 Uiso 1 1 calc GR . . . .
H2C H 0.5199 0.8016 0.3641 0.034 Uiso 1 1 calc GR . . . .
F1 F 1.4238(5) 1.0130(8) 0.9925(3) 0.0526(15) Uani 1 1 d . . . . .
C17 C 0.5868(6) 0.7954(10) 0.2079(5) 0.0232(13) Uani 1 1 d . . . . .
H17A H 0.5733 0.7752 0.1369 0.028 Uiso 1 1 calc GR . . . .
H17B H 0.6687 0.7865 0.2460 0.028 Uiso 1 1 calc GR . . . .
H17C H 0.5593 0.9172 0.2170 0.028 Uiso 1 1 calc GR . . . .
F2 F 0.0416(4) 0.6064(10) 0.0222(3) 0.0598(18) Uani 1 1 d . . . . .
C5 C 1.1196(6) 0.7796(9) 0.8014(4) 0.0190(13) Uani 1 1 d . . . . .
C8 C 0.9062(6) 0.7114(15) 0.7682(5) 0.0361(17) Uani 1 1 d . . . . .
H8A H 0.8423 0.6361 0.7268 0.043 Uiso 1 1 calc GR . . . .
H8B H 0.8827 0.8399 0.7629 0.043 Uiso 1 1 calc GR . . . .
H8C H 0.9288 0.6718 0.8378 0.043 Uiso 1 1 calc GR . . . .
C3 C 1.3250(6) 0.7535(13) 0.8980(5) 0.0320(19) Uani 1 1 d . . . . .
H3 H 1.3932 0.6833 0.9205 0.038 Uiso 1 1 calc R . . . .
C7 C 1.0086(6) 0.6897(10) 0.7318(4) 0.0231(14) Uani 1 1 d . . . . .
H7 H 1.0235 0.5559 0.7282 0.028 Uiso 1 1 calc R . . . .
C4 C 1.2227(6) 0.6782(11) 0.8334(5) 0.0281(16) Uani 1 1 d . . . . .
H4 H 1.2225 0.5562 0.8106 0.034 Uiso 1 1 calc R . . . .
C14 C 0.3435(7) 0.4721(10) 0.1411(5) 0.0294(16) Uani 1 1 d . . . . .
H14 H 0.3898 0.3662 0.1489 0.035 Uiso 1 1 calc R . . . .
C10 C 0.1585(7) 0.6177(14) 0.0758(5) 0.038(2) Uani 1 1 d . . . . .
C13 C 0.3930(7) 0.6394(10) 0.1851(4) 0.0238(14) Uani 1 1 d . . . . .
C2 C 1.3236(6) 0.9355(12) 0.9284(5) 0.0313(16) Uani 1 1 d . . . . .
C12 C 0.3214(7) 0.7979(12) 0.1721(5) 0.0276(15) Uani 1 1 d . . . . .
H12 H 0.3534 0.9116 0.2003 0.033 Uiso 1 1 calc R . . . .
C1 C 1.2242(7) 1.0421(10) 0.8983(5) 0.0304(16) Uani 1 1 d . . . . .
H1 H 1.2258 1.1648 0.9203 0.036 Uiso 1 1 calc R . . . .
C11 C 0.2031(7) 0.7845(13) 0.1172(5) 0.0360(19) Uani 1 1 d . . . . .
H11 H 0.1550 0.8883 0.1089 0.043 Uiso 1 1 calc R . . . .
C6 C 1.1212(6) 0.9630(9) 0.8342(4) 0.0239(14) Uani 1 1 d . . . . .
H6 H 1.0530 1.0330 0.8131 0.029 Uiso 1 1 calc R . . . .
C16 C 0.5223(6) 0.6493(9) 0.2452(4) 0.0185(13) Uani 1 1 d . . . . .
H16 H 0.5563 0.5274 0.2403 0.022 Uiso 1 1 calc R . . . .
C15 C 0.2246(8) 0.4622(13) 0.0853(5) 0.040(2) Uani 1 1 d . . . . .
H15 H 0.1911 0.3507 0.0550 0.047 Uiso 1 1 calc R . . . .


_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 Cl5 2.4632(16) . ?
Sn1 Cl3 2.4313(16) . ?
Sn1 Cl1 2.4232(13) . ?
Sn1 Cl6 2.4080(16) . ?
Sn1 Cl4 2.4358(13) . ?
Sn1 Cl2 2.4054(16) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N1 C7 1.500(8) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?
N2 C16 1.521(7) . ?
F1 C2 1.360(8) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17 C16 1.510(9) . ?
F2 C10 1.366(9) . ?
C5 C7 1.513(9) . ?
C5 C4 1.388(10) . ?
C5 C6 1.389(9) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C8 C7 1.518(10) . ?
C3 H3 0.9300 . ?
C3 C4 1.374(10) . ?
C3 C2 1.374(13) . ?
C7 H7 0.9800 . ?
C4 H4 0.9300 . ?
C14 H14 0.9300 . ?
C14 C13 1.387(10) . ?
C14 C15 1.393(11) . ?
C10 C11 1.357(13) . ?
C10 C15 1.356(13) . ?
C13 C12 1.407(11) . ?
C13 C16 1.514(9) . ?
C2 C1 1.372(11) . ?
C12 H12 0.9300 . ?
C12 C11 1.386(11) . ?
C1 H1 0.9300 . ?
C1 C6 1.388(10) . ?
C11 H11 0.9300 . ?
C6 H6 0.9300 . ?
C16 H16 0.9800 . ?
C15 H15 0.9300 . ?

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 Cl5 89.79(6) . . ?
Cl3 Sn1 Cl4 87.47(6) . . ?
Cl1 Sn1 Cl5 90.49(6) . . ?
Cl1 Sn1 Cl3 90.59(6) . . ?
Cl1 Sn1 Cl4 177.94(5) . . ?
Cl6 Sn1 Cl5 87.51(6) . . ?
Cl6 Sn1 Cl3 177.04(7) . . ?
Cl6 Sn1 Cl1 90.65(6) . . ?
Cl6 Sn1 Cl4 91.26(6) . . ?
Cl4 Sn1 Cl5 88.82(6) . . ?
Cl2 Sn1 Cl5 179.14(7) . . ?
Cl2 Sn1 Cl3 89.92(6) . . ?
Cl2 Sn1 Cl1 90.33(6) . . ?
Cl2 Sn1 Cl6 92.76(5) . . ?
Cl2 Sn1 Cl4 90.36(7) . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C7 N1 H1A 109.5 . . ?
C7 N1 H1B 109.5 . . ?
C7 N1 H1C 109.5 . . ?
H2A N2 H2B 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C16 N2 H2A 109.5 . . ?
C16 N2 H2B 109.5 . . ?
C16 N2 H2C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
C4 C5 C7 119.8(6) . . ?
C4 C5 C6 118.8(7) . . ?
C6 C5 C7 121.4(6) . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
C4 C3 H3 121.0 . . ?
C4 C3 C2 118.0(7) . . ?
C2 C3 H3 121.0 . . ?
N1 C7 C5 110.9(5) . . ?
N1 C7 C8 108.3(6) . . ?
N1 C7 H7 107.9 . . ?
C5 C7 C8 113.7(5) . . ?
C5 C7 H7 107.9 . . ?
C8 C7 H7 107.9 . . ?
C5 C4 H4 119.2 . . ?
C3 C4 C5 121.6(7) . . ?
C3 C4 H4 119.2 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.1(8) . . ?
C15 C14 H14 120.0 . . ?
C11 C10 F2 118.4(9) . . ?
C15 C10 F2 118.7(8) . . ?
C15 C10 C11 122.9(7) . . ?
C14 C13 C12 119.0(7) . . ?
C14 C13 C16 119.8(7) . . ?
C12 C13 C16 121.2(6) . . ?
F1 C2 C3 119.1(7) . . ?
F1 C2 C1 118.4(8) . . ?
C1 C2 C3 122.6(7) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 C13 119.9(8) . . ?
C11 C12 H12 120.0 . . ?
C2 C1 H1 120.7 . . ?
C2 C1 C6 118.7(7) . . ?
C6 C1 H1 120.7 . . ?
C10 C11 C12 119.0(8) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 H11 120.5 . . ?
C5 C6 H6 119.8 . . ?
C1 C6 C5 120.3(7) . . ?
C1 C6 H6 119.8 . . ?
N2 C16 H16 107.9 . . ?
C17 C16 N2 109.2(5) . . ?
C17 C16 C13 114.3(5) . . ?
C17 C16 H16 107.9 . . ?
C13 C16 N2 109.5(5) . . ?
C13 C16 H16 107.9 . . ?
C14 C15 H15 120.5 . . ?
C10 C15 C14 119.0(8) . . ?
C10 C15 H15 120.5 . . ?

_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 4.250
_oxdiff_exptl_absorpt_empirical_full_min 0.606
####################################################################### 
# 
# 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_20210729-2
_database_code_depnum_ccdc_archive 'CCDC 2207678'
loop_
_audit_author_name
_audit_author_address
'Tin halides'
;Nankai University
China
;
_audit_update_record             
;
2022-09-16 deposited with the CCDC.	2023-01-05 downloaded from the CCDC.
;
_audit_creation_date             2021-11-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        'S-F MBA-Sn-Cl'
_chemical_formula_moiety         'Cl6 Sn, 2(C8 H11 F N)'
_chemical_formula_sum            'C16 H22 Cl6 F2 N2 Sn'
_chemical_formula_weight         611.74
_chemical_absolute_configuration S
_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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   12.2157(11)
_cell_length_b                   7.1438(5)
_cell_length_c                   13.9697(15)
_cell_angle_alpha                90
_cell_angle_beta                 110.521(11)
_cell_angle_gamma                90
_cell_volume                     1141.73(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11185
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.2130
_cell_measurement_theta_min      3.7700
_shelx_estimated_absorpt_T_max   0.608
_shelx_estimated_absorpt_T_min   0.459
_exptl_absorpt_coefficient_mu    1.842
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic dark colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.779
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             604
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.874
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17763
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.837
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.162
_diffrn_reflns_theta_min         3.433
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.874
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     48.00  73.00   0.50    1.55    --    0.90  57.00-150.00   50
  2  ω     49.00  90.00   0.50    1.55    --    0.90  19.00   0.00   82
  3  ω    -35.00  25.00   0.50    1.55    --    0.90  19.00   0.00  120
  4  ω    -34.00  47.00   0.50    1.55    --   -1.10  77.00   0.00  162
  5  ω    -20.00  35.00   0.50    1.55    --   -1.10 -82.00-180.00  110
  6  ω    -31.00  14.00   0.50    1.55    --   -1.10 -80.00  63.00   90
  7  ω    -48.00  30.00   0.50    1.55    --   -1.10 -77.00-120.00  156
  8  ω      2.00  39.00   0.50    1.55    --   -1.10  80.00-173.00   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0176109000
_diffrn_orient_matrix_UB_12      0.0489045000
_diffrn_orient_matrix_UB_13      0.0471809000
_diffrn_orient_matrix_UB_21      0.0423944000
_diffrn_orient_matrix_UB_22      -0.0700943000
_diffrn_orient_matrix_UB_23      0.0224316000
_diffrn_orient_matrix_UB_31      0.0416586000
_diffrn_orient_matrix_UB_32      0.0505630000
_diffrn_orient_matrix_UB_33      -0.0145014000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Mo) X-ray DW Source'
_reflns_Friedel_coverage         0.783
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.795
_reflns_number_gt                5415
_reflns_number_total             5641
_reflns_odcompleteness_completeness 99.53
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.652
_refine_diff_density_min         -0.707
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details 
;
 Flack x determined using 2310 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.019(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         5641
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0222
_refine_ls_R_factor_gt           0.0209
_refine_ls_restrained_S_all      1.072
_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)+(0.0217P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0481
_refine_ls_wR_factor_ref         0.0486
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H) groups
 At 1.5 times of:
  All N(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C10(H10), C7(H7)
2.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C6(H6), C15(H15), C3(H3), C4(H4), C1(H1), C12(H12), C13(H13)
2.c Idealised Me refined as rotating group:
 N2(H2A,H2B,H2C), N1(H1A,H1B,H1C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C)
;
_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 0.73617(2) 0.77725(4) 0.49905(2) 0.01258(5) Uani 1 1 d . . . . .
Cl5 Cl 0.65042(8) 0.55050(12) 0.57826(8) 0.01712(18) Uani 1 1 d . . . . .
Cl6 Cl 0.55773(6) 0.79210(15) 0.35216(5) 0.01608(15) Uani 1 1 d . . . . .
Cl2 Cl 0.83027(7) 0.99479(11) 0.41860(7) 0.01679(17) Uani 1 1 d . . . . .
Cl1 Cl 0.67116(8) 1.03591(11) 0.57561(8) 0.01819(19) Uani 1 1 d . . . . .
Cl4 Cl 0.80519(7) 0.51372(11) 0.42237(8) 0.01753(18) Uani 1 1 d . . . . .
Cl3 Cl 0.91950(6) 0.76671(16) 0.64281(6) 0.02003(15) Uani 1 1 d . . . . .
N2 N 0.9737(2) 0.2272(4) 0.6255(2) 0.0188(6) Uani 1 1 d . . . . .
H2A H 0.9548 0.1069 0.6259 0.028 Uiso 1 1 calc GR . . . .
H2B H 1.0332 0.2381 0.6031 0.028 Uiso 1 1 calc GR . . . .
H2C H 0.9125 0.2904 0.5843 0.028 Uiso 1 1 calc GR . . . .
N1 N 0.5408(2) 0.3087(4) 0.3567(2) 0.0193(6) Uani 1 1 d . . . . .
H1A H 0.5165 0.1937 0.3636 0.029 Uiso 1 1 calc GR . . . .
H1B H 0.5005 0.3917 0.3786 0.029 Uiso 1 1 calc GR . . . .
H1C H 0.6165 0.3192 0.3936 0.029 Uiso 1 1 calc GR . . . .
F2 F 1.4238(2) -0.0168(4) 0.9926(2) 0.0499(7) Uani 1 1 d . . . . .
C8 C 0.5869(3) 0.1998(5) 0.2074(3) 0.0201(7) Uani 1 1 d . . . . .
H8A H 0.5731 0.2206 0.1362 0.024 Uiso 1 1 calc GR . . . .
H8B H 0.5597 0.0773 0.2164 0.024 Uiso 1 1 calc GR . . . .
H8C H 0.6691 0.2092 0.2456 0.024 Uiso 1 1 calc GR . . . .
F1 F 0.0411(2) 0.3885(5) 0.0218(2) 0.0554(8) Uani 1 1 d . . . . .
C16 C 1.2222(3) 0.3184(5) 0.8338(3) 0.0236(8) Uani 1 1 d . . . . .
H16 H 1.2217 0.4413 0.8118 0.028 Uiso 1 1 calc R . . . .
C6 C 0.3429(3) 0.5231(5) 0.1407(3) 0.0266(8) Uani 1 1 d . . . . .
H6 H 0.3894 0.6291 0.1485 0.032 Uiso 1 1 calc R . . . .
C15 C 1.3255(3) 0.2415(6) 0.8987(3) 0.0305(10) Uani 1 1 d . . . . .
H15 H 1.3943 0.3109 0.9213 0.037 Uiso 1 1 calc R . . . .
C9 C 0.9057(3) 0.2822(8) 0.7683(3) 0.0316(7) Uani 1 1 d . . . . .
H9A H 0.8406 0.3536 0.7251 0.038 Uiso 1 1 calc GR . . . .
H9B H 0.9272 0.3261 0.8375 0.038 Uiso 1 1 calc GR . . . .
H9C H 0.8844 0.1524 0.7654 0.038 Uiso 1 1 calc GR . . . .
C14 C 1.3230(3) 0.0610(6) 0.9283(3) 0.0286(8) Uani 1 1 d . . . . .
C10 C 1.0085(3) 0.3050(5) 0.7322(2) 0.0203(7) Uani 1 1 d . . . . .
H10 H 1.0232 0.4392 0.7288 0.024 Uiso 1 1 calc R . . . .
C2 C 0.1581(3) 0.3776(7) 0.0751(3) 0.0368(10) Uani 1 1 d . . . . .
C3 C 0.2030(3) 0.2088(6) 0.1171(3) 0.0337(9) Uani 1 1 d . . . . .
H3 H 0.1550 0.1045 0.1088 0.040 Uiso 1 1 calc R . . . .
C4 C 0.3220(3) 0.1972(5) 0.1722(3) 0.0260(7) Uani 1 1 d . . . . .
H4 H 0.3545 0.0835 0.2006 0.031 Uiso 1 1 calc R . . . .
C11 C 1.1192(3) 0.2156(4) 0.8009(3) 0.0166(6) Uani 1 1 d . . . . .
C1 C 0.2245(4) 0.5340(6) 0.0848(3) 0.0348(9) Uani 1 1 d . . . . .
H1 H 0.1912 0.6460 0.0544 0.042 Uiso 1 1 calc R . . . .
C5 C 0.3933(3) 0.3549(5) 0.1853(3) 0.0190(6) Uani 1 1 d . . . . .
C12 C 1.1209(3) 0.0329(4) 0.8345(3) 0.0218(7) Uani 1 1 d . . . . .
H12 H 1.0524 -0.0370 0.8142 0.026 Uiso 1 1 calc R . . . .
C13 C 1.2240(3) -0.0457(5) 0.8980(3) 0.0296(8) Uani 1 1 d . . . . .
H13 H 1.2259 -0.1691 0.9197 0.035 Uiso 1 1 calc R . . . .
C7 C 0.5219(3) 0.3454(4) 0.2453(2) 0.0166(6) Uani 1 1 d . . . . .
H7 H 0.5557 0.4680 0.2407 0.020 Uiso 1 1 calc R . . . .


_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 Cl5 2.3997(9) . ?
Sn1 Cl6 2.4162(8) . ?
Sn1 Cl2 2.4301(8) . ?
Sn1 Cl1 2.4051(9) . ?
Sn1 Cl4 2.4568(8) . ?
Sn1 Cl3 2.4291(8) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?
N2 C10 1.505(4) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
N1 C7 1.515(4) . ?
F2 C14 1.362(4) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C8 C7 1.512(4) . ?
F1 C2 1.363(4) . ?
C16 H16 0.9300 . ?
C16 C15 1.384(5) . ?
C16 C11 1.388(4) . ?
C6 H6 0.9300 . ?
C6 C1 1.383(5) . ?
C6 C5 1.394(5) . ?
C15 H15 0.9300 . ?
C15 C14 1.358(6) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C9 C10 1.517(4) . ?
C14 C13 1.366(5) . ?
C10 H10 0.9800 . ?
C10 C11 1.500(4) . ?
C2 C3 1.369(6) . ?
C2 C1 1.360(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.389(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.396(5) . ?
C11 C12 1.385(5) . ?
C1 H1 0.9300 . ?
C5 C7 1.500(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.380(5) . ?
C13 H13 0.9300 . ?
C7 H7 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
Cl5 Sn1 Cl6 90.66(3) . . ?
Cl5 Sn1 Cl2 177.06(3) . . ?
Cl5 Sn1 Cl1 92.75(3) . . ?
Cl5 Sn1 Cl4 87.47(3) . . ?
Cl5 Sn1 Cl3 91.31(3) . . ?
Cl6 Sn1 Cl2 90.65(3) . . ?
Cl6 Sn1 Cl4 90.50(3) . . ?
Cl6 Sn1 Cl3 177.87(3) . . ?
Cl2 Sn1 Cl4 89.89(3) . . ?
Cl1 Sn1 Cl6 90.21(3) . . ?
Cl1 Sn1 Cl2 89.87(3) . . ?
Cl1 Sn1 Cl4 179.26(4) . . ?
Cl1 Sn1 Cl3 90.49(4) . . ?
Cl3 Sn1 Cl2 87.35(3) . . ?
Cl3 Sn1 Cl4 88.79(3) . . ?
H2A N2 H2B 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C10 N2 H2A 109.5 . . ?
C10 N2 H2B 109.5 . . ?
C10 N2 H2C 109.5 . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C7 N1 H1A 109.5 . . ?
C7 N1 H1B 109.5 . . ?
C7 N1 H1C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
C15 C16 H16 119.3 . . ?
C15 C16 C11 121.3(3) . . ?
C11 C16 H16 119.3 . . ?
C1 C6 H6 119.6 . . ?
C1 C6 C5 120.8(4) . . ?
C5 C6 H6 119.6 . . ?
C16 C15 H15 121.2 . . ?
C14 C15 C16 117.6(3) . . ?
C14 C15 H15 121.2 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
F2 C14 C13 118.3(4) . . ?
C15 C14 F2 118.4(4) . . ?
C15 C14 C13 123.2(3) . . ?
N2 C10 C9 108.1(3) . . ?
N2 C10 H10 107.9 . . ?
C9 C10 H10 107.9 . . ?
C11 C10 N2 110.8(3) . . ?
C11 C10 C9 114.0(3) . . ?
C11 C10 H10 107.9 . . ?
F1 C2 C3 118.0(4) . . ?
C1 C2 F1 118.9(4) . . ?
C1 C2 C3 123.1(4) . . ?
C2 C3 H3 120.8 . . ?
C2 C3 C4 118.3(4) . . ?
C4 C3 H3 120.8 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.5(4) . . ?
C5 C4 H4 119.7 . . ?
C16 C11 C10 119.8(3) . . ?
C12 C11 C16 118.8(3) . . ?
C12 C11 C10 121.4(3) . . ?
C6 C1 H1 120.7 . . ?
C2 C1 C6 118.6(4) . . ?
C2 C1 H1 120.7 . . ?
C6 C5 C4 118.7(3) . . ?
C6 C5 C7 120.0(3) . . ?
C4 C5 C7 121.3(3) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.2(3) . . ?
C13 C12 H12 119.9 . . ?
C14 C13 C12 118.8(4) . . ?
C14 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
N1 C7 H7 107.8 . . ?
C8 C7 N1 109.3(3) . . ?
C8 C7 H7 107.8 . . ?
C5 C7 N1 109.5(2) . . ?
C5 C7 C8 114.3(3) . . ?
C5 C7 H7 107.8 . . ?

_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 1.638
_oxdiff_exptl_absorpt_empirical_full_min 0.670
####################################################################### 
# 
# 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_rac-cl
_database_code_depnum_ccdc_archive 'CCDC 2210696'
loop_
_audit_author_name
_audit_author_address
'Xiao Han'
;Nankai University
China
;
_audit_update_record             
;
2022-10-02 deposited with the CCDC.	2023-01-05 downloaded from the CCDC.
;
_audit_creation_date             2022-09-17
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        rac-ClMBA-SnCl
_chemical_formula_moiety         'Cl6 Sn, 2(C8 H11 Cl N)'
_chemical_formula_sum            'C16 H22 Cl8 N2 Sn'
_chemical_formula_weight         644.64
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.1247(2)
_cell_length_b                   7.10940(10)
_cell_length_c                   12.3083(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.5230(10)
_cell_angle_gamma                90
_cell_volume                     1225.34(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6153
_cell_measurement_temperature    100
_cell_measurement_theta_max      75.6860
_cell_measurement_theta_min      4.4610
_shelx_estimated_absorpt_T_max   0.084
_shelx_estimated_absorpt_T_min   0.045
_exptl_absorpt_coefficient_mu    16.374
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.02797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    1.747
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7233
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.782
_diffrn_reflns_theta_min         6.321
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -26.00  -1.00   0.50    0.50    --    0.00 -82.00  43.00   50
  2  ω    113.00 138.00   0.50    0.50    --  101.90 -82.00  43.00   50
  3  ω     65.00  94.00   0.50    0.50    --  101.90 -82.00  43.00   58
  4  ω     98.00 149.00   0.50    0.50    --  101.90  82.00 165.00  102
  5  ω    -30.00  -1.00   0.50    0.50    --    0.00  82.00 -30.00   58
  6  ω    -23.00   2.00   0.50    0.50    --    0.00  82.00 165.00   50
  7  ω     -8.00  25.00   0.50    0.50    --    0.00  82.00  60.00   66
  8  ω      5.00  33.00   0.50    0.50    --    0.00  82.00 -30.00   56
  9  ω    -20.00  37.00   0.50    0.50    --    0.00  82.00  30.00  114
 10  ω    -12.00  39.00   0.50    0.50    --    0.00  82.00 120.00  102
 11  ω     83.00 130.00   0.50    0.50    --  101.90  77.00 -90.00   94
 12  ω     32.00 127.00   0.50    0.50    --  101.90 -57.00  30.00  190
 13  ω    166.00 191.00   0.50    0.50    --  101.90  82.00  90.00   50
 14  ω     82.00 162.00   0.50    0.50    --  101.90  82.00-150.00  160
 15  ω     81.00 130.00   0.50    0.50    --  101.90  82.00-120.00   98
 16  ω    138.00 187.00   0.50    0.50    --  101.90  77.00 -90.00   98
 17  ω     76.00 103.00   0.50    0.50    --  101.90  38.00 -90.00   54
 18  ω    138.00 190.00   0.50    0.50    --  101.90  38.00 -90.00  104
 19  ω     84.00 191.00   0.50    0.50    --  101.90  82.00 150.00  214
 20  ω    114.00 140.00   0.50    0.50    --  101.90  82.00  90.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1069160000
_diffrn_orient_matrix_UB_12      -0.0467894000
_diffrn_orient_matrix_UB_13      -0.0045129000
_diffrn_orient_matrix_UB_21      -0.0256420000
_diffrn_orient_matrix_UB_22      0.1825253000
_diffrn_orient_matrix_UB_23      -0.0647885000
_diffrn_orient_matrix_UB_31      0.0029589000
_diffrn_orient_matrix_UB_32      -0.1069775000
_diffrn_orient_matrix_UB_33      -0.1083204000
_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 (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2390
_reflns_number_total             2470
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/4 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         3.201
_refine_diff_density_min         -1.277
_refine_diff_density_rms         0.228
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_reflns         2470
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0723
_refine_ls_restrained_S_all      1.187
_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)+(0.0893P)²+12.4651P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1945
_refine_ls_wR_factor_ref         0.1956
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C5(H5), C8(H8), C4(H4)
2.c Idealised Me refined as rotating group:
 N1(H1a,H1b,H1c), C1(H1d,H1e,H1f)
;
_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 0.5000 1.0000 0.5000 0.0208(3) Uani 1 2 d S T P . .
Cl3 Cl 0.42676(11) 0.7845(2) 0.36148(14) 0.0225(4) Uani 1 1 d . . . . .
Cl2 Cl 0.56462(13) 0.7306(2) 0.60655(15) 0.0262(4) Uani 1 1 d . . . . .
Cl1 Cl 0.64123(14) 1.0089(2) 0.40741(19) 0.0321(5) Uani 1 1 d . . . . .
Cl4 Cl 0.99564(14) 0.7777(4) 0.07813(18) 0.0464(6) Uani 1 1 d . . . . .
N1 N 0.6280(4) 0.5539(10) 0.3521(6) 0.0273(14) Uani 1 1 d . . . . .
H1A H 0.6013 0.5320 0.2819 0.033 Uiso 1 1 calc GR . . . .
H1B H 0.6321 0.6801 0.3642 0.033 Uiso 1 1 calc GR . . . .
H1C H 0.5910 0.5010 0.3992 0.033 Uiso 1 1 calc GR . . . .
C6 C 0.9153(5) 0.6969(13) 0.1633(7) 0.0287(17) Uani 1 1 d . . . . .
C7 C 0.8736(6) 0.5244(13) 0.1443(9) 0.039(2) Uani 1 1 d . . . . .
H7 H 0.8878 0.4506 0.0842 0.046 Uiso 1 1 calc R . . . .
C5 C 0.8953(5) 0.8126(12) 0.2492(7) 0.0305(17) Uani 1 1 d . . . . .
H5 H 0.9232 0.9336 0.2613 0.037 Uiso 1 1 calc R . . . .
C2 C 0.7246(7) 0.4703(15) 0.3701(10) 0.044(2) Uani 1 1 d . . . . .
H2 H 0.7177 0.3364 0.3455 0.053 Uiso 1 1 calc R . . . .
C8 C 0.8119(7) 0.4580(15) 0.2113(10) 0.043(2) Uani 1 1 d . . . . .
H8 H 0.7831 0.3381 0.1978 0.052 Uiso 1 1 calc R . . . .
C1 C 0.7619(7) 0.4661(17) 0.4898(8) 0.044(2) Uani 1 1 d . . . . .
H1D H 0.7722 0.5951 0.5168 0.065 Uiso 1 1 calc GR . . . .
H1E H 0.8224 0.3970 0.5007 0.065 Uiso 1 1 calc GR . . . .
H1F H 0.7153 0.4035 0.5300 0.065 Uiso 1 1 calc GR . . . .
C4 C 0.8315(6) 0.7394(16) 0.3163(8) 0.040(2) Uani 1 1 d . . . . .
H4 H 0.8156 0.8129 0.3758 0.048 Uiso 1 1 calc R . . . .
C3 C 0.7912(5) 0.5642(17) 0.2986(9) 0.047(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 Cl3 2.4212(17) . ?
Sn1 Cl3 2.4212(17) 3_676 ?
Sn1 Cl2 2.4306(18) 3_676 ?
Sn1 Cl2 2.4305(18) . ?
Sn1 Cl1 2.4243(18) 3_676 ?
Sn1 Cl1 2.4243(18) . ?
Cl4 C6 1.740(8) . ?
N1 C2 1.478(12) . ?
C6 C7 1.367(13) . ?
C6 C5 1.397(12) . ?
C7 C8 1.361(14) . ?
C5 C4 1.400(12) . ?
C2 C1 1.498(15) . ?
C2 C3 1.524(12) . ?
C8 C3 1.375(17) . ?
C4 C3 1.375(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl3 Sn1 Cl3 180.0 . 3_676 ?
Cl3 Sn1 Cl2 88.68(6) 3_676 3_676 ?
Cl3 Sn1 Cl2 91.32(6) 3_676 . ?
Cl3 Sn1 Cl2 91.31(6) . 3_676 ?
Cl3 Sn1 Cl2 88.69(6) . . ?
Cl3 Sn1 Cl1 90.72(6) . 3_676 ?
Cl3 Sn1 Cl1 90.71(6) 3_676 . ?
Cl3 Sn1 Cl1 89.29(6) 3_676 3_676 ?
Cl3 Sn1 Cl1 89.29(6) . . ?
Cl2 Sn1 Cl2 180.0 . 3_676 ?
Cl1 Sn1 Cl2 89.98(7) 3_676 . ?
Cl1 Sn1 Cl2 90.02(7) . . ?
Cl1 Sn1 Cl2 90.02(7) 3_676 3_676 ?
Cl1 Sn1 Cl2 89.98(7) . 3_676 ?
Cl1 Sn1 Cl1 180.00(8) 3_676 . ?
C7 C6 Cl4 119.6(7) . . ?
C7 C6 C5 122.1(8) . . ?
C5 C6 Cl4 118.3(7) . . ?
C8 C7 C6 120.2(10) . . ?
C6 C5 C4 115.9(8) . . ?
N1 C2 C1 110.7(9) . . ?
N1 C2 C3 111.4(8) . . ?
C1 C2 C3 114.4(9) . . ?
C7 C8 C3 120.1(10) . . ?
C3 C4 C5 121.9(9) . . ?
C8 C3 C2 114.9(10) . . ?
C4 C3 C2 125.4(11) . . ?
C4 C3 C8 119.7(8) . . ?

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
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Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
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_oxdiff_exptl_absorpt_empirical_full_max 14.684
_oxdiff_exptl_absorpt_empirical_full_min 0.380
# start Validation Reply Form
_vrf_PLAT971_rac-cl              
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PROBLEM: Check Calcd Resid. Dens.  0.98Ang From Sn1             3.32 eA-3  
RESPONSE: It is common for residual density to remain near heavy atoms, 
due to fourier termination ripples.
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