# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_vgsncl4-aset3
_database_code_depnum_ccdc_archive 'CCDC 1916557'
loop_
_audit_author_name
_audit_author_address
'Victoria Greenacre'
;University of Southampton 
United Kingdom
;
_audit_update_record             
;
2019-05-16 deposited with the CCDC.	2019-10-02 downloaded from the CCDC.
;
_audit_creation_date             2018-07-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H15 As Cl2 Sn0.5'
_chemical_formula_sum            'C6 H15 As Cl2 Sn0.50'
_chemical_formula_weight         292.34
_chemical_melting_point          ?
_chemical_oxdiff_formula         SnCl4As2C12H30
_chemical_oxdiff_usercomment     'clear colourless'
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'
As As 0.0499 2.0058 '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'
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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.1388(2)
_cell_length_b                   12.1065(2)
_cell_length_c                   11.9952(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.301(2)
_cell_angle_gamma                90
_cell_volume                     1036.43(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11152
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.8710
_cell_measurement_theta_min      2.3560
_shelx_estimated_absorpt_T_max   0.867
_shelx_estimated_absorpt_T_min   0.792
_exptl_absorpt_coefficient_mu    4.905
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76463
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46b (Rigaku Oxford Diffraction, 2018)
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    1.874
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.914
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27819
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.984
_diffrn_reflns_theta_min         2.391
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -107.00  23.00   0.50    0.92    --  -17.30 -70.00 150.00  260
  2  ω   -107.00  20.00   0.50    0.92    --  -17.30 -57.00   0.00  254
  3  ω   -107.00  23.00   0.50    0.92    --  -17.30 -70.00 -90.00  260
  4  ω    -58.00  72.00   0.50    0.92    --  -17.30  70.00 120.00  260
  5  ω   -107.00  20.00   0.50    0.92    --  -17.30 -57.00-180.00  254
  6  ω   -107.00  72.00   0.50    0.92    --  -17.30 -19.00-120.00  358
  7  ω    -58.00  22.00   0.50    0.92    --  -17.30  70.00   0.00  160
  8  ω    -58.00  72.00   0.50    0.92    --  -17.30  70.00 -60.00  260
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0283693000
_diffrn_orient_matrix_UB_12      0.0536342000
_diffrn_orient_matrix_UB_13      0.0172249000
_diffrn_orient_matrix_UB_21      0.0493377000
_diffrn_orient_matrix_UB_22      -0.0232164000
_diffrn_orient_matrix_UB_23      0.0463352000
_diffrn_orient_matrix_UB_31      0.0814467000
_diffrn_orient_matrix_UB_32      -0.0045960000
_diffrn_orient_matrix_UB_33      -0.0324376000
_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'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2799
_reflns_number_total             3286
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.64
_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 1.171.39.46b (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46b (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46b (Rigaku OD, 2018)'
_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         0.903
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         3286
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0195
_refine_ls_restrained_S_all      1.019
_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)+(0.0116P)²+0.7848P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0358
_refine_ls_wR_factor_ref         0.0379
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C1(H1A,H1B), C5(H5A,H5B)
2.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C)
;
_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 0.500000 0.500000 0.500000 0.01122(4) Uani 1 2 d S T P . .
As1 As 0.31381(2) 0.67879(2) 0.43169(2) 0.01221(4) Uani 1 1 d . . . . .
Cl2 Cl 0.75363(6) 0.61840(3) 0.57282(3) 0.01887(8) Uani 1 1 d . . . . .
Cl1 Cl 0.35042(6) 0.50791(4) 0.68162(3) 0.01983(8) Uani 1 1 d . . . . .
C3 C 0.4621(3) 0.77809(14) 0.34211(14) 0.0204(4) Uani 1 1 d . . . . .
H3A H 0.532568 0.733682 0.287903 0.025 Uiso 1 1 calc R . . . .
H3B H 0.375962 0.827015 0.299130 0.025 Uiso 1 1 calc R . . . .
C1 C 0.2223(2) 0.76408(14) 0.55604(14) 0.0177(3) Uani 1 1 d . . . . .
H1A H 0.133139 0.718155 0.597839 0.021 Uiso 1 1 calc R . . . .
H1B H 0.329093 0.781771 0.607027 0.021 Uiso 1 1 calc R . . . .
C5 C 0.0968(2) 0.64496(15) 0.33783(15) 0.0212(4) Uani 1 1 d . . . . .
H5A H 0.017116 0.590865 0.376581 0.025 Uiso 1 1 calc R . . . .
H5B H 0.022258 0.713098 0.325979 0.025 Uiso 1 1 calc R . . . .
C2 C 0.1253(3) 0.87129(15) 0.52164(16) 0.0248(4) Uani 1 1 d . . . . .
H2A H 0.016099 0.854512 0.473583 0.037 Uiso 1 1 calc GR . . . .
H2B H 0.212812 0.917794 0.480890 0.037 Uiso 1 1 calc GR . . . .
H2C H 0.084473 0.910503 0.588310 0.037 Uiso 1 1 calc GR . . . .
C4 C 0.5998(3) 0.84940(17) 0.40818(16) 0.0268(4) Uani 1 1 d . . . . .
H4A H 0.670260 0.895733 0.356883 0.040 Uiso 1 1 calc GR . . . .
H4B H 0.686804 0.801963 0.450625 0.040 Uiso 1 1 calc GR . . . .
H4C H 0.531245 0.896523 0.459683 0.040 Uiso 1 1 calc GR . . . .
C6 C 0.1496(3) 0.59815(15) 0.22544(15) 0.0232(4) Uani 1 1 d . . . . .
H6A H 0.215558 0.654673 0.182949 0.035 Uiso 1 1 calc GR . . . .
H6B H 0.035946 0.575620 0.184120 0.035 Uiso 1 1 calc GR . . . .
H6C H 0.231506 0.533955 0.236687 0.035 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 As1 2.65962(16) 3_666 ?
Sn1 As1 2.65964(16) . ?
Sn1 Cl2 2.4544(4) 3_666 ?
Sn1 Cl2 2.4544(4) . ?
Sn1 Cl1 2.4498(4) . ?
Sn1 Cl1 2.4498(4) 3_666 ?
As1 C3 1.9421(17) . ?
As1 C1 1.9397(16) . ?
As1 C5 1.9383(17) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.518(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.524(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.518(2) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 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
As1 Sn1 As1 180.0 3_666 . ?
Cl2 Sn1 As1 90.354(10) . 3_666 ?
Cl2 Sn1 As1 89.646(10) . . ?
Cl2 Sn1 As1 90.354(10) 3_666 . ?
Cl2 Sn1 As1 89.647(10) 3_666 3_666 ?
Cl2 Sn1 Cl2 180.0 . 3_666 ?
Cl1 Sn1 As1 90.991(10) 3_666 3_666 ?
Cl1 Sn1 As1 89.010(10) 3_666 . ?
Cl1 Sn1 As1 90.991(10) . . ?
Cl1 Sn1 As1 89.008(10) . 3_666 ?
Cl1 Sn1 Cl2 90.367(15) . 3_666 ?
Cl1 Sn1 Cl2 89.633(15) . . ?
Cl1 Sn1 Cl2 89.633(15) 3_666 3_666 ?
Cl1 Sn1 Cl2 90.367(15) 3_666 . ?
Cl1 Sn1 Cl1 180.0 3_666 . ?
C3 As1 Sn1 113.54(5) . . ?
C1 As1 Sn1 111.78(5) . . ?
C1 As1 C3 107.05(7) . . ?
C5 As1 Sn1 113.22(5) . . ?
C5 As1 C3 104.36(8) . . ?
C5 As1 C1 106.28(7) . . ?
As1 C3 H3A 108.6 . . ?
As1 C3 H3B 108.6 . . ?
H3A C3 H3B 107.6 . . ?
C4 C3 As1 114.70(12) . . ?
C4 C3 H3A 108.6 . . ?
C4 C3 H3B 108.6 . . ?
As1 C1 H1A 108.8 . . ?
As1 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
C2 C1 As1 113.84(12) . . ?
C2 C1 H1A 108.8 . . ?
C2 C1 H1B 108.8 . . ?
As1 C5 H5A 109.1 . . ?
As1 C5 H5B 109.1 . . ?
H5A C5 H5B 107.8 . . ?
C6 C5 As1 112.53(12) . . ?
C6 C5 H5A 109.1 . . ?
C6 C5 H5B 109.1 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 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 1.733
_oxdiff_exptl_absorpt_empirical_full_min 0.719
####################################################################### 
# 
# 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_sncl3pmeotfb
_database_code_depnum_ccdc_archive 'CCDC 1916559'
loop_
_audit_author_name
_audit_author_address
'Victoria Greenacre'
;University of Southampton 
United Kingdom
;
_audit_update_record             
;
2019-10-01 deposited with the CCDC.	2019-10-02 downloaded from the CCDC.
;
_audit_creation_date             2018-12-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C7 H18 Cl3 F3 O3 P2 S Sn'
_chemical_formula_sum            'C7 H18 Cl3 F3 O3 P2 S Sn'
_chemical_formula_weight         526.25
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Sn Cl3 P2 C7 F3 S O3 H18'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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           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                   12.0116(4)
_cell_length_b                   12.9896(5)
_cell_length_c                   12.1849(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.720(3)
_cell_angle_gamma                90
_cell_volume                     1861.52(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10370
_cell_measurement_temperature    100.0(3)
_cell_measurement_theta_max      30.4860
_cell_measurement_theta_min      3.4670
_shelx_estimated_absorpt_T_max   0.902
_shelx_estimated_absorpt_T_min   0.677
_exptl_absorpt_coefficient_mu    2.114
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.07977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.34b (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.878
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0948
_diffrn_reflns_av_unetI/netI     0.0585
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            38860
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.476
_diffrn_reflns_theta_min         3.095
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -101.00  25.00   1.00    3.00    --  -12.50 -19.00 -60.00  126
  2  ω   -101.00  11.00   1.00    3.00    --  -12.50 -38.00-150.00  112
  3  ω   -101.00  17.00   1.00    3.00    --  -12.50 -60.00  90.00  118
  4  ω   -101.00  17.00   1.00    3.00    --  -12.50 -60.00 -60.00  118
  5  ω   -101.00  16.00   1.00    3.00    --  -12.50 -57.00-180.00  117
  6  ω    -41.00  41.00   1.00    3.00    --  -12.50  57.00  90.00   82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0577549000
_diffrn_orient_matrix_UB_12      0.0138805000
_diffrn_orient_matrix_UB_13      -0.0037110000
_diffrn_orient_matrix_UB_21      0.0060309000
_diffrn_orient_matrix_UB_22      0.0400117000
_diffrn_orient_matrix_UB_23      -0.0379659000
_diffrn_orient_matrix_UB_31      -0.0162846000
_diffrn_orient_matrix_UB_32      -0.0344448000
_diffrn_orient_matrix_UB_33      -0.0456175000
_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'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4439
_reflns_number_total             5809
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_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         1.639
_refine_diff_density_min         -1.845
_refine_diff_density_rms         0.184
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         5809
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0512
_refine_ls_restrained_S_all      0.966
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1313
_refine_ls_wR_factor_ref         0.1516
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,
 H5B,H5C), C6(H6A,H6B,H6C)
;
_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 0.20218(2) 0.49863(2) 0.75889(2) 0.01997(11) Uani 1 1 d . . . . .
Cl1 Cl 0.13602(8) 0.36213(7) 0.62302(7) 0.0261(2) Uani 1 1 d . . . . .
Cl2 Cl 0.28669(9) 0.63182(7) 0.89331(7) 0.0280(2) Uani 1 1 d . . . . .
Cl3 Cl 0.01196(8) 0.53974(8) 0.77944(8) 0.0313(2) Uani 1 1 d . . . . .
S1 S 0.43694(8) 0.39181(7) 0.67591(7) 0.0228(2) Uani 1 1 d . . . . .
P1 P 0.21397(8) 0.62806(7) 0.60437(8) 0.0230(2) Uani 1 1 d . . . . .
P2 P 0.24974(9) 0.36884(7) 0.91863(8) 0.0226(2) Uani 1 1 d . . . . .
F1 F 0.6008(2) 0.52863(19) 0.6936(2) 0.0380(6) Uani 1 1 d . . . . .
F2 F 0.6512(2) 0.3717(2) 0.6713(2) 0.0414(6) Uani 1 1 d . . . . .
F3 F 0.62082(19) 0.42139(18) 0.83101(18) 0.0336(5) Uani 1 1 d . . . . .
O1 O 0.3832(2) 0.4651(2) 0.7426(2) 0.0238(5) Uani 1 1 d . . . . .
O2 O 0.4099(2) 0.4111(2) 0.5576(2) 0.0312(6) Uani 1 1 d . . . . .
O3 O 0.4340(2) 0.28744(19) 0.7128(2) 0.0283(6) Uani 1 1 d . . . . .
C1 C 0.3573(3) 0.6710(3) 0.6119(3) 0.0282(8) Uani 1 1 d . . . . .
H1A H 0.391417 0.687044 0.688208 0.042 Uiso 1 1 calc GR . . . .
H1B H 0.357029 0.731277 0.566312 0.042 Uiso 1 1 calc GR . . . .
H1C H 0.400179 0.617491 0.585161 0.042 Uiso 1 1 calc GR . . . .
C2 C 0.1626(3) 0.5771(3) 0.4666(3) 0.0299(8) Uani 1 1 d . . . . .
H2A H 0.211166 0.521963 0.452833 0.045 Uiso 1 1 calc GR . . . .
H2B H 0.162423 0.630464 0.412081 0.045 Uiso 1 1 calc GR . . . .
H2C H 0.086648 0.551597 0.461209 0.045 Uiso 1 1 calc GR . . . .
C3 C 0.1278(4) 0.7393(3) 0.6184(4) 0.0364(10) Uani 1 1 d . . . . .
H3A H 0.049605 0.718837 0.609129 0.055 Uiso 1 1 calc GR . . . .
H3B H 0.135183 0.789089 0.562071 0.055 Uiso 1 1 calc GR . . . .
H3C H 0.152651 0.769093 0.691322 0.055 Uiso 1 1 calc GR . . . .
C4 C 0.3958(3) 0.3775(3) 0.9892(3) 0.0297(8) Uani 1 1 d . . . . .
H4A H 0.443546 0.350673 0.941603 0.045 Uiso 1 1 calc GR . . . .
H4B H 0.407081 0.338244 1.057339 0.045 Uiso 1 1 calc GR . . . .
H4C H 0.415055 0.448214 1.006496 0.045 Uiso 1 1 calc GR . . . .
C5 C 0.2240(4) 0.2385(3) 0.8715(3) 0.0297(8) Uani 1 1 d . . . . .
H5A H 0.146028 0.231215 0.834004 0.045 Uiso 1 1 calc GR . . . .
H5B H 0.239638 0.192839 0.934693 0.045 Uiso 1 1 calc GR . . . .
H5C H 0.272673 0.221745 0.820534 0.045 Uiso 1 1 calc GR . . . .
C6 C 0.1640(4) 0.3984(3) 1.0200(3) 0.0302(8) Uani 1 1 d . . . . .
H6A H 0.181241 0.466679 1.048524 0.045 Uiso 1 1 calc GR . . . .
H6B H 0.180181 0.349870 1.080649 0.045 Uiso 1 1 calc GR . . . .
H6C H 0.085012 0.394252 0.984936 0.045 Uiso 1 1 calc GR . . . .
C7 C 0.5848(3) 0.4319(3) 0.7204(3) 0.0250(7) 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 Cl1 2.4457(9) . ?
Sn1 Cl2 2.4558(9) . ?
Sn1 Cl3 2.4085(10) . ?
Sn1 P1 2.5496(9) . ?
Sn1 P2 2.5506(9) . ?
Sn1 O1 2.266(3) . ?
S1 O1 1.481(3) . ?
S1 O2 1.433(3) . ?
S1 O3 1.431(3) . ?
S1 C7 1.825(4) . ?
P1 C1 1.794(4) . ?
P1 C2 1.793(4) . ?
P1 C3 1.806(4) . ?
P2 C4 1.794(4) . ?
P2 C5 1.794(4) . ?
P2 C6 1.803(4) . ?
F1 C7 1.322(4) . ?
F2 C7 1.340(4) . ?
F3 C7 1.336(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Sn1 Cl2 174.66(3) . . ?
Cl1 Sn1 P1 92.14(3) . . ?
Cl1 Sn1 P2 91.66(3) . . ?
Cl2 Sn1 P1 87.16(3) . . ?
Cl2 Sn1 P2 87.62(3) . . ?
Cl3 Sn1 Cl1 92.67(3) . . ?
Cl3 Sn1 Cl2 92.68(4) . . ?
Cl3 Sn1 P1 97.28(3) . . ?
Cl3 Sn1 P2 97.89(3) . . ?
P1 Sn1 P2 164.16(3) . . ?
O1 Sn1 Cl1 89.25(7) . . ?
O1 Sn1 Cl2 85.41(7) . . ?
O1 Sn1 Cl3 178.03(7) . . ?
O1 Sn1 P1 82.17(7) . . ?
O1 Sn1 P2 82.51(7) . . ?
O1 S1 C7 99.21(16) . . ?
O2 S1 O1 113.80(16) . . ?
O2 S1 C7 104.91(17) . . ?
O3 S1 O1 113.27(16) . . ?
O3 S1 O2 117.81(17) . . ?
O3 S1 C7 105.16(17) . . ?
C1 P1 Sn1 111.33(12) . . ?
C1 P1 C3 108.0(2) . . ?
C2 P1 Sn1 112.80(14) . . ?
C2 P1 C1 107.86(18) . . ?
C2 P1 C3 106.8(2) . . ?
C3 P1 Sn1 109.81(14) . . ?
C4 P2 Sn1 111.72(12) . . ?
C4 P2 C5 107.50(19) . . ?
C4 P2 C6 107.29(19) . . ?
C5 P2 Sn1 112.46(13) . . ?
C5 P2 C6 109.57(19) . . ?
C6 P2 Sn1 108.17(13) . . ?
S1 O1 Sn1 134.77(16) . . ?
P1 C1 H1A 109.5 . . ?
P1 C1 H1B 109.5 . . ?
P1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
P1 C2 H2A 109.5 . . ?
P1 C2 H2B 109.5 . . ?
P1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
P1 C3 H3A 109.5 . . ?
P1 C3 H3B 109.5 . . ?
P1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
P2 C4 H4A 109.5 . . ?
P2 C4 H4B 109.5 . . ?
P2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
P2 C5 H5A 109.5 . . ?
P2 C5 H5B 109.5 . . ?
P2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
P2 C6 H6A 109.5 . . ?
P2 C6 H6B 109.5 . . ?
P2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
F1 C7 S1 112.3(3) . . ?
F1 C7 F2 108.3(3) . . ?
F1 C7 F3 108.2(3) . . ?
F2 C7 S1 109.4(3) . . ?
F3 C7 S1 111.5(3) . . ?
F3 C7 F2 106.9(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.655
_oxdiff_exptl_absorpt_empirical_full_min 0.341

# start Validation Reply Form
_vrf_PLAT973_sncl3pmeotfb        
;
PROBLEM: Check Calcd Positive Resid. Density on       Sn1       1.77 eA-3  
RESPONSE: Attributed to absorption correction issues for heavy atom
;
# 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_(aset3sncl5)(claset3)
_database_code_depnum_ccdc_archive 'CCDC 1916562'
loop_
_audit_author_name
_audit_author_address
'Victoria Greenacre'
;University of Southampton 
United Kingdom
;
_audit_update_record             
;
2019-05-16 deposited with the CCDC.	2019-10-02 downloaded from the CCDC.
;
_audit_creation_date             2019-01-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H15 As Cl5 Sn, C6 H15 As Cl'
_chemical_formula_sum            'C12 H30 As2 Cl6 Sn'
_chemical_formula_weight         655.59
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Sn Cl7 As2 C16 H30 Al '
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'
As As 0.0499 2.0058 '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'
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           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                   11.6759(3)
_cell_length_b                   10.3481(2)
_cell_length_c                   19.4678(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.168(3)
_cell_angle_gamma                90
_cell_volume                     2350.48(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7700
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      28.6370
_cell_measurement_theta_min      3.3730
_shelx_estimated_absorpt_T_max   0.875
_shelx_estimated_absorpt_T_min   0.659
_exptl_absorpt_coefficient_mu    4.556
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74089
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46b (Rigaku Oxford Diffraction, 2018)
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    1.853
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.885
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            14864
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.885
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.743
_diffrn_reflns_theta_min         3.322
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -104.00  22.00   1.00   10.42    --  -14.30 -60.00 120.00  126
  2  ω   -104.00  22.00   1.00   10.42    --  -14.30 -60.00 -90.00  126
  3  ω   -104.00 -79.00   1.00   10.42    --  -14.30 -60.00-180.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0589013000
_diffrn_orient_matrix_UB_12      0.0059545000
_diffrn_orient_matrix_UB_13      0.0070247000
_diffrn_orient_matrix_UB_21      -0.0112581000
_diffrn_orient_matrix_UB_22      -0.0598540000
_diffrn_orient_matrix_UB_23      -0.0166738000
_diffrn_orient_matrix_UB_31      0.0098204000
_diffrn_orient_matrix_UB_32      -0.0328494000
_diffrn_orient_matrix_UB_33      0.0316788000
_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'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4714
_reflns_number_total             5392
_reflns_odcompleteness_completeness 99.41
_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 1.171.39.46b (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46b (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46b (Rigaku OD, 2018)'
_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         1.274
_refine_diff_density_min         -1.072
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.922
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         5392
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0340
_refine_ls_restrained_S_all      0.922
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1191
_refine_ls_wR_factor_ref         0.1248
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C11(H11A,H11B), C1(H1A,H1B), C3(H3A,H3B), C5(H5A,H5B), C9(H9A,H9B)
2.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C12(H12A,H12B,H12C), C10(H10A,H10B,H10C), C4(H4A,H4B,H4C),
 C2(H2A,H2B,H2C), C6(H6A,H6B,H6C)
;
_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 0.24783(2) 0.24170(2) 0.35392(2) 0.01475(10) Uani 1 1 d . . . . .
As2 As 1.01866(3) 0.25340(3) 0.62387(2) 0.01663(13) Uani 1 1 d . . . . .
As1 As 0.47496(3) 0.25162(3) 0.37473(2) 0.01839(13) Uani 1 1 d . . . . .
Cl3 Cl 0.28257(7) 0.10674(8) 0.25372(4) 0.0207(2) Uani 1 1 d . . . . .
Cl4 Cl 0.25718(8) 0.05541(8) 0.42994(4) 0.0236(2) Uani 1 1 d . . . . .
Cl2 Cl 0.24855(7) 0.42930(8) 0.27830(4) 0.0218(2) Uani 1 1 d . . . . .
Cl1 Cl 0.04527(7) 0.21474(9) 0.33640(5) 0.0239(2) Uani 1 1 d . . . . .
Cl5 Cl 0.22954(7) 0.38717(8) 0.45057(4) 0.0232(2) Uani 1 1 d . . . . .
Cl6 Cl 0.93224(10) 0.25238(8) 0.52612(5) 0.0287(2) Uani 1 1 d . . . . .
C7 C 1.0292(3) 0.4309(3) 0.65033(17) 0.0192(7) Uani 1 1 d . . . . .
H7A H 0.953942 0.470420 0.645701 0.023 Uiso 1 1 calc R . . . .
H7B H 1.054773 0.436564 0.698221 0.023 Uiso 1 1 calc R . . . .
C11 C 0.9253(3) 0.1520(3) 0.68204(17) 0.0218(7) Uani 1 1 d . . . . .
H11A H 0.906099 0.071086 0.659261 0.026 Uiso 1 1 calc R . . . .
H11B H 0.968391 0.132099 0.724303 0.026 Uiso 1 1 calc R . . . .
C1 C 0.5475(3) 0.4089(4) 0.3436(2) 0.0259(8) Uani 1 1 d . . . . .
H1A H 0.630063 0.398364 0.347780 0.031 Uiso 1 1 calc R . . . .
H1B H 0.527038 0.421874 0.295357 0.031 Uiso 1 1 calc R . . . .
C3 C 0.5600(3) 0.1161(4) 0.32961(19) 0.0257(8) Uani 1 1 d . . . . .
H3A H 0.540202 0.117919 0.280772 0.031 Uiso 1 1 calc R . . . .
H3B H 0.641260 0.134309 0.335300 0.031 Uiso 1 1 calc R . . . .
C8 C 1.1122(3) 0.5042(3) 0.60632(18) 0.0234(8) Uani 1 1 d . . . . .
H8A H 1.085882 0.500647 0.559039 0.035 Uiso 1 1 calc GR . . . .
H8B H 1.186828 0.465616 0.611105 0.035 Uiso 1 1 calc GR . . . .
H8C H 1.116274 0.592706 0.621033 0.035 Uiso 1 1 calc GR . . . .
C5 C 0.5170(4) 0.2365(4) 0.4719(2) 0.0272(9) Uani 1 1 d . . . . .
H5A H 0.472093 0.298175 0.497099 0.033 Uiso 1 1 calc R . . . .
H5B H 0.496472 0.150742 0.487308 0.033 Uiso 1 1 calc R . . . .
C12 C 0.8155(4) 0.2222(4) 0.6991(2) 0.0315(10) Uani 1 1 d . . . . .
H12A H 0.774251 0.245342 0.657345 0.047 Uiso 1 1 calc GR . . . .
H12B H 0.834124 0.299000 0.724911 0.047 Uiso 1 1 calc GR . . . .
H12C H 0.768835 0.166680 0.725966 0.047 Uiso 1 1 calc GR . . . .
C9 C 1.1626(3) 0.1743(3) 0.60726(17) 0.0206(7) Uani 1 1 d . . . . .
H9A H 1.194956 0.213171 0.566991 0.025 Uiso 1 1 calc R . . . .
H9B H 1.215137 0.189804 0.646184 0.025 Uiso 1 1 calc R . . . .
C10 C 1.1495(3) 0.0299(3) 0.59605(19) 0.0248(8) Uani 1 1 d . . . . .
H10A H 1.088866 0.014063 0.562444 0.037 Uiso 1 1 calc GR . . . .
H10B H 1.131586 -0.010945 0.638595 0.037 Uiso 1 1 calc GR . . . .
H10C H 1.219929 -0.004901 0.580011 0.037 Uiso 1 1 calc GR . . . .
C4 C 0.5371(3) -0.0182(4) 0.3569(2) 0.0315(9) Uani 1 1 d . . . . .
H4A H 0.581448 -0.080078 0.332470 0.047 Uiso 1 1 calc GR . . . .
H4B H 0.457115 -0.038018 0.350436 0.047 Uiso 1 1 calc GR . . . .
H4C H 0.558366 -0.021683 0.404951 0.047 Uiso 1 1 calc GR . . . .
C2 C 0.5139(4) 0.5278(4) 0.3834(2) 0.0338(10) Uani 1 1 d . . . . .
H2A H 0.552990 0.601861 0.366091 0.051 Uiso 1 1 calc GR . . . .
H2B H 0.534893 0.516194 0.431204 0.051 Uiso 1 1 calc GR . . . .
H2C H 0.432646 0.540612 0.378279 0.051 Uiso 1 1 calc GR . . . .
C6 C 0.6429(4) 0.2593(3) 0.4899(3) 0.0351(11) Uani 1 1 d . . . . .
H6A H 0.688662 0.204514 0.462130 0.053 Uiso 1 1 calc GR . . . .
H6B H 0.658129 0.239565 0.537611 0.053 Uiso 1 1 calc GR . . . .
H6C H 0.661594 0.348050 0.481521 0.053 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 As1 2.6696(5) . ?
Sn1 Cl3 2.4453(8) . ?
Sn1 Cl4 2.4304(9) . ?
Sn1 Cl2 2.4365(8) . ?
Sn1 Cl1 2.3930(9) . ?
Sn1 Cl5 2.4254(8) . ?
As2 Cl6 2.1200(11) . ?
As2 C7 1.910(3) . ?
As2 C11 1.914(3) . ?
As2 C9 1.908(3) . ?
As1 C1 1.942(4) . ?
As1 C3 1.946(4) . ?
As1 C5 1.943(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.521(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.522(5) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.514(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.515(5) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.517(6) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.518(5) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 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
Cl3 Sn1 As1 87.09(2) . . ?
Cl4 Sn1 As1 85.21(2) . . ?
Cl4 Sn1 Cl3 91.59(3) . . ?
Cl4 Sn1 Cl2 177.22(3) . . ?
Cl2 Sn1 As1 92.00(2) . . ?
Cl2 Sn1 Cl3 88.20(3) . . ?
Cl1 Sn1 As1 175.48(2) . . ?
Cl1 Sn1 Cl3 90.72(3) . . ?
Cl1 Sn1 Cl4 90.90(3) . . ?
Cl1 Sn1 Cl2 91.88(3) . . ?
Cl1 Sn1 Cl5 93.86(3) . . ?
Cl5 Sn1 As1 88.54(2) . . ?
Cl5 Sn1 Cl3 174.53(3) . . ?
Cl5 Sn1 Cl4 91.32(3) . . ?
Cl5 Sn1 Cl2 88.66(3) . . ?
C7 As2 Cl6 105.69(11) . . ?
C7 As2 C11 113.56(14) . . ?
C11 As2 Cl6 105.43(11) . . ?
C9 As2 Cl6 103.77(11) . . ?
C9 As2 C7 114.20(14) . . ?
C9 As2 C11 112.97(15) . . ?
C1 As1 Sn1 115.31(12) . . ?
C1 As1 C3 103.11(16) . . ?
C1 As1 C5 105.91(17) . . ?
C3 As1 Sn1 115.11(12) . . ?
C5 As1 Sn1 110.94(14) . . ?
C5 As1 C3 105.52(17) . . ?
As2 C7 H7A 109.4 . . ?
As2 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C8 C7 As2 111.3(2) . . ?
C8 C7 H7A 109.4 . . ?
C8 C7 H7B 109.4 . . ?
As2 C11 H11A 109.3 . . ?
As2 C11 H11B 109.3 . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 As2 111.8(2) . . ?
C12 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
As1 C1 H1A 108.9 . . ?
As1 C1 H1B 108.9 . . ?
H1A C1 H1B 107.7 . . ?
C2 C1 As1 113.4(2) . . ?
C2 C1 H1A 108.9 . . ?
C2 C1 H1B 108.9 . . ?
As1 C3 H3A 108.8 . . ?
As1 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
C4 C3 As1 113.8(2) . . ?
C4 C3 H3A 108.8 . . ?
C4 C3 H3B 108.8 . . ?
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 . . ?
As1 C5 H5A 108.6 . . ?
As1 C5 H5B 108.6 . . ?
H5A C5 H5B 107.5 . . ?
C6 C5 As1 114.8(3) . . ?
C6 C5 H5A 108.6 . . ?
C6 C5 H5B 108.6 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
As2 C9 H9A 109.4 . . ?
As2 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C10 C9 As2 111.2(2) . . ?
C10 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 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 5.126
_oxdiff_exptl_absorpt_empirical_full_min 0.367
####################################################################### 
# 
# 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_sncl3(aset3)2otf
_database_code_depnum_ccdc_archive 'CCDC 1916560'
loop_
_audit_author_name
_audit_author_address
'Victoria Greenacre'
;University of Southampton 
United Kingdom
;
_audit_update_record             
;
2019-05-16 deposited with the CCDC.	2019-10-02 downloaded from the CCDC.
;
_audit_creation_date             2018-11-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H30 As2 Cl3 F3 O3 S Sn'
_chemical_formula_sum            'C13 H30 As2 Cl3 F3 O3 S Sn'
_chemical_formula_weight         698.31
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         SnCl3As2C13H30SO3F3
_chemical_oxdiff_usercomment     'Colourless block 0.6 0.5 0.3'
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'
As As 0.0499 2.0058 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   13.21000(10)
_cell_length_b                   13.77830(10)
_cell_length_c                   13.2995(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2420.66(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    38509
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.9270
_cell_measurement_theta_min      2.1130
_shelx_estimated_absorpt_T_max   0.364
_shelx_estimated_absorpt_T_min   0.186
_exptl_absorpt_coefficient_mu    4.220
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80032
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46b (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.916
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            66478
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.178
_diffrn_reflns_theta_min         2.128
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -56.00  71.00   0.50    0.50    --  -18.70  57.00  60.00  254
  2  ω    -59.00  71.00   0.50    0.50    --  -18.70  70.00 -30.00  260
  3  ω   -108.00  42.00   0.50    0.50    --  -18.70 -38.00-150.00  300
  4  ω    -59.00  71.00   0.50    0.50    --  -18.70  70.00  90.00  260
  5  ω    -59.00  71.00   0.50    0.50    --  -18.70  70.00-120.00  260
  6  ω    -59.00  71.00   0.50    0.50    --  -18.70  70.00   0.00  260
  7  ω   -108.00  22.00   0.50    0.50    --  -18.70 -70.00 150.00  260
  8  ω   -108.00 -10.00   0.50    0.50    --  -18.70 -57.00   0.00  196
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0457496000
_diffrn_orient_matrix_UB_12      0.0217605000
_diffrn_orient_matrix_UB_13      -0.0164950000
_diffrn_orient_matrix_UB_21      -0.0087756000
_diffrn_orient_matrix_UB_22      0.0399114000
_diffrn_orient_matrix_UB_23      0.0325376000
_diffrn_orient_matrix_UB_31      0.0267561000
_diffrn_orient_matrix_UB_32      -0.0241194000
_diffrn_orient_matrix_UB_33      0.0388955000
_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'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.927
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.946
_reflns_number_gt                7415
_reflns_number_total             7702
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.64
_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 1.171.39.46b (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46b (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46b (Rigaku OD, 2018)'
_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         0.820
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details 
;
 Flack x determined using 3231 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.001(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         7702
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0218
_refine_ls_R_factor_gt           0.0199
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0190P)²+1.6885P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0420
_refine_ls_wR_factor_ref         0.0424
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.976(6)
 0.024(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C9(H9A,H9B), C11(H11A,H11B), C1(H1A,H1B), C5(H5A,H5B), C7(H7A,H7B)
3.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C10(H10A,H10B,H10C),
 C6(H6A,H6B,H6C), C12(H12A,H12B,H12C)
;
_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 0.43019(2) 0.74302(2) 0.49206(2) 0.01228(4) Uani 1 1 d . . . . .
As2 As 0.46023(2) 0.88881(2) 0.61890(2) 0.01345(6) Uani 1 1 d . . . . .
As1 As 0.42635(2) 0.60043(2) 0.35894(2) 0.01347(6) Uani 1 1 d . . . . .
Cl2 Cl 0.25297(6) 0.72866(5) 0.53464(6) 0.01916(13) Uani 1 1 d . . . . .
Cl1 Cl 0.48167(5) 0.62848(5) 0.62315(6) 0.01890(13) Uani 1 1 d . . . . .
Cl3 Cl 0.39800(5) 0.86324(5) 0.35979(6) 0.01847(13) Uani 1 1 d . . . . .
S1 S 0.68854(5) 0.72264(5) 0.49735(6) 0.01668(12) Uani 1 1 d . . . . .
F1 F 0.77415(16) 0.75620(15) 0.32262(16) 0.0291(5) Uani 1 1 d . . . . .
F2 F 0.76803(16) 0.88129(14) 0.41982(16) 0.0294(4) Uani 1 1 d . . . . .
F3 F 0.87505(15) 0.76628(16) 0.45036(17) 0.0305(5) Uani 1 1 d . . . . .
O1 O 0.59504(17) 0.75972(15) 0.45028(17) 0.0188(4) Uani 1 1 d . . . . .
O3 O 0.7057(2) 0.76035(18) 0.59647(18) 0.0281(5) Uani 1 1 d . . . . .
O2 O 0.70728(17) 0.62170(16) 0.4792(2) 0.0273(5) Uani 1 1 d . . . . .
C3 C 0.3019(2) 0.6065(2) 0.2822(2) 0.0211(6) Uani 1 1 d . . . . .
H3A H 0.243893 0.604418 0.329315 0.025 Uiso 1 1 calc R . . . .
H3B H 0.299242 0.669362 0.246255 0.025 Uiso 1 1 calc R . . . .
C9 C 0.4846(2) 0.8465(2) 0.7554(2) 0.0201(6) Uani 1 1 d . . . . .
H9A H 0.540359 0.798568 0.755462 0.024 Uiso 1 1 calc R . . . .
H9B H 0.506552 0.902914 0.796084 0.024 Uiso 1 1 calc R . . . .
C13 C 0.7812(2) 0.7856(2) 0.4177(2) 0.0196(6) Uani 1 1 d . . . . .
C11 C 0.3405(2) 0.9702(2) 0.6225(3) 0.0227(6) Uani 1 1 d . . . . .
H11A H 0.327409 0.996097 0.554253 0.027 Uiso 1 1 calc R . . . .
H11B H 0.281438 0.930342 0.642343 0.027 Uiso 1 1 calc R . . . .
C8 C 0.5690(3) 1.0322(3) 0.4972(3) 0.0354(8) Uani 1 1 d . . . . .
H8A H 0.562834 0.988086 0.439711 0.053 Uiso 1 1 calc GR . . . .
H8B H 0.630201 1.071773 0.489562 0.053 Uiso 1 1 calc GR . . . .
H8C H 0.509551 1.074642 0.500020 0.053 Uiso 1 1 calc GR . . . .
C1 C 0.5383(2) 0.6022(2) 0.2646(3) 0.0227(6) Uani 1 1 d . . . . .
H1A H 0.602618 0.600220 0.302705 0.027 Uiso 1 1 calc R . . . .
H1B H 0.535021 0.543128 0.222408 0.027 Uiso 1 1 calc R . . . .
C2 C 0.5387(3) 0.6912(3) 0.1963(3) 0.0344(8) Uani 1 1 d . . . . .
H2A H 0.596541 0.687476 0.150288 0.052 Uiso 1 1 calc GR . . . .
H2B H 0.544257 0.750025 0.237370 0.052 Uiso 1 1 calc GR . . . .
H2C H 0.475759 0.693213 0.157456 0.052 Uiso 1 1 calc GR . . . .
C5 C 0.4285(2) 0.4727(2) 0.4216(3) 0.0227(6) Uani 1 1 d . . . . .
H5A H 0.392033 0.475972 0.486489 0.027 Uiso 1 1 calc R . . . .
H5B H 0.391937 0.426333 0.377789 0.027 Uiso 1 1 calc R . . . .
C4 C 0.2904(3) 0.5246(2) 0.2060(3) 0.0259(7) Uani 1 1 d . . . . .
H4A H 0.348153 0.525362 0.159702 0.039 Uiso 1 1 calc GR . . . .
H4B H 0.227606 0.533686 0.167971 0.039 Uiso 1 1 calc GR . . . .
H4C H 0.288214 0.462261 0.241318 0.039 Uiso 1 1 calc GR . . . .
C10 C 0.3921(3) 0.8013(3) 0.8043(3) 0.0270(7) Uani 1 1 d . . . . .
H10A H 0.369222 0.745912 0.763977 0.041 Uiso 1 1 calc GR . . . .
H10B H 0.337783 0.849582 0.808349 0.041 Uiso 1 1 calc GR . . . .
H10C H 0.409490 0.779067 0.872142 0.041 Uiso 1 1 calc GR . . . .
C6 C 0.5351(3) 0.4346(3) 0.4401(3) 0.0311(8) Uani 1 1 d . . . . .
H6A H 0.568973 0.423643 0.375571 0.047 Uiso 1 1 calc GR . . . .
H6B H 0.531428 0.373353 0.477424 0.047 Uiso 1 1 calc GR . . . .
H6C H 0.573437 0.482279 0.479347 0.047 Uiso 1 1 calc GR . . . .
C7 C 0.5760(2) 0.9733(2) 0.5940(3) 0.0242(7) Uani 1 1 d . . . . .
H7A H 0.583056 1.018674 0.651294 0.029 Uiso 1 1 calc R . . . .
H7B H 0.638011 0.933031 0.591462 0.029 Uiso 1 1 calc R . . . .
C12 C 0.3517(3) 1.0546(3) 0.6958(3) 0.0418(10) Uani 1 1 d . . . . .
H12A H 0.415440 1.088605 0.682570 0.063 Uiso 1 1 calc GR . . . .
H12B H 0.351878 1.029703 0.764849 0.063 Uiso 1 1 calc GR . . . .
H12C H 0.294926 1.099590 0.687150 0.063 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 As2 2.6530(4) . ?
Sn1 As1 2.6451(4) . ?
Sn1 Cl2 2.4168(8) . ?
Sn1 Cl1 2.4480(7) . ?
Sn1 Cl3 2.4533(7) . ?
Sn1 O1 2.259(2) . ?
As2 C9 1.934(3) . ?
As2 C11 1.940(3) . ?
As2 C7 1.951(3) . ?
As1 C3 1.937(3) . ?
As1 C1 1.939(3) . ?
As1 C5 1.947(3) . ?
S1 O1 1.476(2) . ?
S1 O3 1.435(3) . ?
S1 O2 1.433(2) . ?
S1 C13 1.836(3) . ?
F1 C13 1.331(4) . ?
F2 C13 1.331(4) . ?
F3 C13 1.341(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.524(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.518(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.525(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 C7 1.525(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.526(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.522(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 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
As1 Sn1 As2 172.239(12) . . ?
Cl2 Sn1 As2 93.32(2) . . ?
Cl2 Sn1 As1 94.44(2) . . ?
Cl2 Sn1 Cl1 92.83(3) . . ?
Cl2 Sn1 Cl3 93.17(3) . . ?
Cl1 Sn1 As2 89.64(2) . . ?
Cl1 Sn1 As1 90.182(19) . . ?
Cl1 Sn1 Cl3 173.76(3) . . ?
Cl3 Sn1 As2 88.319(19) . . ?
Cl3 Sn1 As1 91.05(2) . . ?
O1 Sn1 As2 86.28(6) . . ?
O1 Sn1 As1 85.96(6) . . ?
O1 Sn1 Cl2 178.65(6) . . ?
O1 Sn1 Cl1 88.46(6) . . ?
O1 Sn1 Cl3 85.52(6) . . ?
C9 As2 Sn1 113.19(10) . . ?
C9 As2 C11 106.66(15) . . ?
C9 As2 C7 102.07(14) . . ?
C11 As2 Sn1 109.35(10) . . ?
C11 As2 C7 107.36(14) . . ?
C7 As2 Sn1 117.47(10) . . ?
C3 As1 Sn1 109.68(9) . . ?
C3 As1 C1 107.81(15) . . ?
C3 As1 C5 106.07(14) . . ?
C1 As1 Sn1 114.13(9) . . ?
C1 As1 C5 106.08(14) . . ?
C5 As1 Sn1 112.64(11) . . ?
O1 S1 C13 98.61(14) . . ?
O3 S1 O1 113.36(15) . . ?
O3 S1 C13 104.70(15) . . ?
O2 S1 O1 114.14(14) . . ?
O2 S1 O3 118.61(16) . . ?
O2 S1 C13 104.23(15) . . ?
S1 O1 Sn1 131.84(14) . . ?
As1 C3 H3A 108.8 . . ?
As1 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
C4 C3 As1 113.7(2) . . ?
C4 C3 H3A 108.8 . . ?
C4 C3 H3B 108.8 . . ?
As2 C9 H9A 109.0 . . ?
As2 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
C10 C9 As2 113.1(2) . . ?
C10 C9 H9A 109.0 . . ?
C10 C9 H9B 109.0 . . ?
F1 C13 S1 111.0(2) . . ?
F1 C13 F3 108.2(3) . . ?
F2 C13 S1 111.7(2) . . ?
F2 C13 F1 108.2(3) . . ?
F2 C13 F3 108.1(3) . . ?
F3 C13 S1 109.7(2) . . ?
As2 C11 H11A 109.2 . . ?
As2 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 As2 112.2(2) . . ?
C12 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
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 . . ?
As1 C1 H1A 108.9 . . ?
As1 C1 H1B 108.9 . . ?
H1A C1 H1B 107.7 . . ?
C2 C1 As1 113.5(2) . . ?
C2 C1 H1A 108.9 . . ?
C2 C1 H1B 108.9 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
As1 C5 H5A 108.9 . . ?
As1 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
C6 C5 As1 113.2(2) . . ?
C6 C5 H5A 108.9 . . ?
C6 C5 H5B 108.9 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
As2 C7 H7A 108.7 . . ?
As2 C7 H7B 108.7 . . ?
C8 C7 As2 114.4(2) . . ?
C8 C7 H7A 108.7 . . ?
C8 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 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 1.251
_oxdiff_exptl_absorpt_empirical_full_min 0.806
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.976(6)
2 0.024(6)

####################################################################### 
# 
# 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_ov_vgsnbr4aset3
_database_code_depnum_ccdc_archive 'CCDC 1916558'
loop_
_audit_author_name
_audit_author_address
'Victoria Greenacre'
;University of Southampton 
United Kingdom
;
_audit_update_record             
;
2019-05-16 deposited with the CCDC.	2019-10-02 downloaded from the CCDC.
;
_audit_creation_date             2018-07-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H30 As2 Br4 Sn'
_chemical_formula_sum            'C12 H30 As2 Br4 Sn'
_chemical_formula_weight         762.53
_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'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   13.8250(2)
_cell_length_b                   11.0254(2)
_cell_length_c                   14.4329(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2199.95(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    24616
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.4710
_cell_measurement_theta_min      2.7180
_shelx_estimated_absorpt_T_max   0.726
_shelx_estimated_absorpt_T_min   0.342
_exptl_absorpt_coefficient_mu    11.401
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.39.46b (Rigaku Oxford Diffraction, 2018) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.302
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            55967
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.026
_diffrn_reflns_theta_min         2.752
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3286
_reflns_number_total             3615
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         1.423
_refine_diff_density_min         -0.932
_refine_diff_density_rms         0.172
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         3615
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0358
_refine_ls_restrained_S_all      0.938
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1159
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H4A(0.026) H4B(0.026) H4C(0.026) H1A(0.02) H1B(0.02) H5A(0.02)
 H5B(0.02) H3A(0.019) H3B(0.019) H6A(0.033) H6B(0.033) H6C(0.033) H2A(0.031)
 H2B(0.031) H2C(0.031)
 Fixed X: Sn1(0.5) H4A(0.668222) H4B(0.681517) H4C(0.622942) H1A(0.466409)
 H1B(0.353726) H5A(0.299552) H5B(0.286268) H3A(0.516386) H3B(0.559541)
 H6A(0.39017) H6B(0.293368) H6C(0.392884) H2A(0.382499) H2B(0.466532)
 H2C(0.356276)
 Fixed Y: Sn1(0.5) H4A(0.721209) H4B(0.814124) H4C(0.85454) H1A(0.843)
 H1B(0.815149) H5A(0.738264) H5B(0.60961) H3A(0.805135) H3B(0.670693)
 H6A(0.521094) H6B(0.575873) H6C(0.649309) H2A(1.013632) H2B(0.968724)
 H2C(0.934524)
 Fixed Z: Sn1(0.5) H4A(0.614398) H4B(0.698627) H4C(0.60811) H1A(0.481791)
 H1B(0.495216) H5A(0.690506) H5B(0.640781) H3A(0.732445) H3B(0.733841)
 H6A(0.756156) H6B(0.800266) H6C(0.808067) H2A(0.545435) H2B(0.613542)
 H2C(0.634943)
;
_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 0.500000 0.500000 0.500000 0.00966(10) Uani 1 2 d S T P . .
As1 As 0.44698(2) 0.68970(3) 0.60408(2) 0.01023(11) Uani 1 1 d . . . . .
Br1 Br 0.62875(2) 0.64130(3) 0.42056(2) 0.01497(11) Uani 1 1 d . . . . .
Br2 Br 0.62698(2) 0.43300(3) 0.62438(2) 0.01588(11) Uani 1 1 d . . . . .
C4 C 0.6375(2) 0.7867(3) 0.6497(3) 0.0173(7) Uani 1 1 d . . . . .
H4A H 0.668222 0.721209 0.614398 0.026 Uiso 1 1 calc GR . . . .
H4B H 0.681517 0.814124 0.698627 0.026 Uiso 1 1 calc GR . . . .
H4C H 0.622942 0.854540 0.608110 0.026 Uiso 1 1 calc GR . . . .
C1 C 0.4150(3) 0.8310(3) 0.5286(3) 0.0164(6) Uani 1 1 d . . . . .
H1A H 0.466409 0.843000 0.481791 0.020 Uiso 1 1 calc R . . . .
H1B H 0.353726 0.815149 0.495216 0.020 Uiso 1 1 calc R . . . .
C5 C 0.3317(3) 0.6600(3) 0.6772(2) 0.0166(7) Uani 1 1 d . . . . .
H5A H 0.299552 0.738264 0.690506 0.020 Uiso 1 1 calc R . . . .
H5B H 0.286268 0.609610 0.640781 0.020 Uiso 1 1 calc R . . . .
C3 C 0.5440(3) 0.7403(3) 0.6931(3) 0.0159(6) Uani 1 1 d . . . . .
H3A H 0.516386 0.805135 0.732445 0.019 Uiso 1 1 calc R . . . .
H3B H 0.559541 0.670693 0.733841 0.019 Uiso 1 1 calc R . . . .
C6 C 0.3540(3) 0.5958(4) 0.7686(3) 0.0219(8) Uani 1 1 d . . . . .
H6A H 0.390170 0.521094 0.756156 0.033 Uiso 1 1 calc GR . . . .
H6B H 0.293368 0.575873 0.800266 0.033 Uiso 1 1 calc GR . . . .
H6C H 0.392884 0.649309 0.808067 0.033 Uiso 1 1 calc GR . . . .
C2 C 0.4041(3) 0.9475(3) 0.5858(3) 0.0208(7) Uani 1 1 d . . . . .
H2A H 0.382499 1.013632 0.545435 0.031 Uiso 1 1 calc GR . . . .
H2B H 0.466532 0.968724 0.613542 0.031 Uiso 1 1 calc GR . . . .
H2C H 0.356276 0.934524 0.634943 0.031 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 As1 2.6773(3) . ?
Sn1 As1 2.6773(3) 5_666 ?
Sn1 Br1 2.6286(3) . ?
Sn1 Br1 2.6286(3) 5_666 ?
Sn1 Br2 2.6173(3) 5_666 ?
Sn1 Br2 2.6173(3) . ?
As1 C1 1.951(4) . ?
As1 C5 1.939(3) . ?
As1 C3 1.940(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4 C3 1.525(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.534(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.528(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 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
As1 Sn1 As1 180.0 5_666 . ?
Br1 Sn1 As1 91.886(10) . 5_666 ?
Br1 Sn1 As1 91.885(10) 5_666 . ?
Br1 Sn1 As1 88.114(10) . . ?
Br1 Sn1 As1 88.115(10) 5_666 5_666 ?
Br1 Sn1 Br1 180.0 5_666 . ?
Br2 Sn1 As1 88.894(10) 5_666 . ?
Br2 Sn1 As1 88.895(10) . 5_666 ?
Br2 Sn1 As1 91.105(10) 5_666 5_666 ?
Br2 Sn1 As1 91.106(10) . . ?
Br2 Sn1 Br1 89.298(11) 5_666 . ?
Br2 Sn1 Br1 89.299(11) . 5_666 ?
Br2 Sn1 Br1 90.702(11) . . ?
Br2 Sn1 Br1 90.700(11) 5_666 5_666 ?
Br2 Sn1 Br2 180.000(11) . 5_666 ?
C1 As1 Sn1 111.87(11) . . ?
C5 As1 Sn1 113.47(11) . . ?
C5 As1 C1 104.63(15) . . ?
C5 As1 C3 104.85(16) . . ?
C3 As1 Sn1 114.01(11) . . ?
C3 As1 C1 107.29(16) . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
As1 C1 H1A 109.0 . . ?
As1 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
C2 C1 As1 113.0(3) . . ?
C2 C1 H1A 109.0 . . ?
C2 C1 H1B 109.0 . . ?
As1 C5 H5A 109.1 . . ?
As1 C5 H5B 109.1 . . ?
H5A C5 H5B 107.8 . . ?
C6 C5 As1 112.5(2) . . ?
C6 C5 H5A 109.1 . . ?
C6 C5 H5B 109.1 . . ?
As1 C3 H3A 108.7 . . ?
As1 C3 H3B 108.7 . . ?
C4 C3 As1 114.2(3) . . ?
C4 C3 H3A 108.7 . . ?
C4 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_sncl2pet33alcl42
_database_code_depnum_ccdc_archive 'CCDC 1916561'
loop_
_audit_author_name
_audit_author_address
'Victoria Greenacre'
;University of Southampton 
United Kingdom
;
_audit_update_record             
;
2019-10-01 deposited with the CCDC.	2019-10-02 downloaded from the CCDC.
;
_audit_creation_date             2019-05-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H45 Cl2 P3 Sn, 2(Al Cl4)'
_chemical_formula_sum            'C18 H45 Al2 Cl10 P3 Sn'
_chemical_formula_weight         881.60
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Sn Cl10 P2 C12 H30 Al2'
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'
Al Al 0.0645 0.0514 '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'
P P 0.1023 0.0942 '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           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                   14.9000(3)
_cell_length_b                   25.4564(3)
_cell_length_c                   20.3339(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.560(2)
_cell_angle_gamma                90
_cell_volume                     7605.5(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    21791
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      32.0540
_cell_measurement_theta_min      3.1370
_shelx_estimated_absorpt_T_max   0.923
_shelx_estimated_absorpt_T_min   0.823
_exptl_absorpt_coefficient_mu    1.558
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.703
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             3552
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3 31 13 0.0127
-19 -10 14 0.0506
-20 10 4 0.0446
-18 12 -6 0.0382
3 9 -28 0.0367
17 -14 -17 0.0695
-10 8 26 0.0398
-12 -13 23 0.0479
-17 -9 18 0.0506
-6 -32 12 0.0546
-17 -20 -2 0.0376
-15 -24 1 0.0421
2 -34 -10 0.0371
0 -32 -12 0.0364
18 -19 -3 0.0755
13 -13 17 0.0784
0 -2 -28 0.0387
8 -10 -27 0.0363
-4 34 7 0.0133

_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.052
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
3.4535 30.9585 12.7343 -0.9918 0.0630 0.1111
-19.0025 -9.8171 13.5615 0.1409 -0.9582 -0.2489
-20.2287 9.6164 3.9985 -0.1869 -0.6654 -0.7227
-18.3518 12.1675 -5.6901 -0.1093 -0.3876 -0.9153
3.1140 8.5809 -27.8409 0.2048 0.7339 -0.6476
16.5726 -14.0472 -17.1357 0.5244 0.7883 0.3219
-10.4413 7.8363 26.1068 -0.5452 -0.8196 0.1762
-12.1910 -13.4080 23.2334 0.0398 -0.9639 0.2633
-17.3088 -9.1480 18.2408 0.0411 -0.9957 -0.0829
-6.2278 -31.7478 11.6155 0.6455 -0.6600 0.3845
-16.9273 -19.8956 -2.0552 0.6254 -0.6393 -0.4474
-15.3733 -24.3068 1.2926 0.6741 -0.6891 -0.2661
2.2187 -33.6611 -9.8297 0.9812 0.0405 0.1885
0.2160 -32.2132 -12.4984 0.9984 0.0412 0.0381
17.8209 -18.9216 -2.8433 0.4147 0.4997 0.7605
13.0670 -13.0330 16.6452 -0.0107 -0.0142 0.9998
0.3838 -1.6767 -28.3227 0.4838 0.5850 -0.6509
7.8682 -9.5059 -26.9014 0.6141 0.7417 -0.2698
-3.9207 34.2899 7.3362 -0.9481 -0.0393 -0.3156

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            83974
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.872
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -59.00  66.00   1.00   40.00    --  -22.90  60.00 150.00  125
  2  ω   -112.00  12.00   1.00   40.00    --  -22.90 -57.00 120.00  124
  3  ω    -58.00  66.00   1.00   40.00    --  -22.90  57.00 -90.00  124
  4  ω   -112.00 -31.00   1.00   40.00    --  -22.90 -60.00   0.00   81
  5  ω   -112.00  10.00   1.00   40.00    --  -22.90 -38.00-150.00  122
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0057202000
_diffrn_orient_matrix_UB_12      -0.0249473000
_diffrn_orient_matrix_UB_13      -0.0156839000
_diffrn_orient_matrix_UB_21      0.0321171000
_diffrn_orient_matrix_UB_22      0.0069396000
_diffrn_orient_matrix_UB_23      -0.0206305000
_diffrn_orient_matrix_UB_31      0.0355940000
_diffrn_orient_matrix_UB_32      -0.0102847000
_diffrn_orient_matrix_UB_33      0.0240727000
_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'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10136
_reflns_number_total             14932
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.64
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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         1.869
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.155
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         14932
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0567
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0672P)²+15.0969P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1356
_refine_ls_wR_factor_ref         0.1536
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C16(H16A,H16B), C24(H24A,H24B), C20(H20A,H20B), C14(H14A,
 H14B), C30(H30A,H30B), C3(H3A,H3B), C28(H28A,H28B), C26(H26A,H26B), C4(H4A,
 H4B), C10(H10A,H10B), C18(H18A,H18B), C6(H6A,H6B), C34(H34A,H34B), C12(H12A,
 H12B), C8(H8A,H8B), C22(H22A,H22B), C1(H1A,H1B)
2.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C27(H27A,H27B,H27C), C15(H15A,H15B,H15C), C23(H23A,H23B,
 H23C), C9(H9A,H9B,H9C), C25(H25A,H25B,H25C), C01L(H01A,H01B,H01C), C17(H17A,
 H17B,H17C), C11(H11A,H11B,H11C), C2(H2A,H2B,H2C), C13(H13A,H13B,H13C),
 C29(H29A,H29B,H29C), C5(H5A,H5B,H5C), C19(H19A,H19B,H19C), C31(H31A,H31B,H31C),
  C33(H33A,H33B,H33C), C7(H7A,H7B,H7C), C35(H35A,H35B,H35C)
;
_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 0.49634(2) 0.65934(2) 0.75470(2) 0.01333(10) Uani 1 1 d . . . . .
Sn2 Sn -0.00117(2) 0.58777(2) 0.75024(2) 0.01292(10) Uani 1 1 d . . . . .
Cl2 Cl 0.33045(8) 0.65450(5) 0.71978(7) 0.0218(3) Uani 1 1 d . . . . .
Cl3 Cl 0.16421(8) 0.58201(5) 0.78508(7) 0.0216(3) Uani 1 1 d . . . . .
Cl4 Cl -0.16663(8) 0.59574(5) 0.71613(7) 0.0216(3) Uani 1 1 d . . . . .
Cl1 Cl 0.66182(8) 0.66142(5) 0.79065(6) 0.0208(3) Uani 1 1 d . . . . .
P3 P 0.49030(9) 0.75950(5) 0.75771(6) 0.0157(3) Uani 1 1 d . . . . .
P4 P -0.01323(9) 0.48763(5) 0.75653(6) 0.0172(3) Uani 1 1 d . . . . .
P5 P -0.02012(9) 0.64821(5) 0.84784(7) 0.0173(3) Uani 1 1 d . . . . .
P6 P 0.03060(9) 0.63678(5) 0.64602(7) 0.0180(3) Uani 1 1 d . . . . .
P2 P 0.52520(10) 0.60634(5) 0.65320(7) 0.0192(3) Uani 1 1 d . . . . .
P1 P 0.47175(9) 0.60164(5) 0.85376(7) 0.0186(3) Uani 1 1 d . . . . .
Cl8 Cl 0.72916(10) 0.50524(6) 0.83602(8) 0.0340(4) Uani 1 1 d . . . . .
Cl14 Cl 0.22419(11) 0.74580(6) 0.82955(8) 0.0354(4) Uani 1 1 d . . . . .
Cl11 Cl 0.28529(11) 0.49088(6) 0.66527(8) 0.0366(4) Uani 1 1 d . . . . .
Cl17 Cl 0.78640(10) 0.75312(6) 0.66137(7) 0.0349(4) Uani 1 1 d . . . . .
Cl7 Cl 0.58159(11) 0.41622(6) 0.89033(9) 0.0408(4) Uani 1 1 d . . . . .
Cl20 Cl 0.95070(10) 0.82651(6) 0.60192(8) 0.0383(4) Uani 1 1 d . . . . .
Cl16 Cl 0.29666(11) 0.87520(6) 0.84083(10) 0.0468(5) Uani 1 1 d . . . . .
Cl19 Cl 0.75501(12) 0.78811(7) 0.49289(8) 0.0448(4) Uani 1 1 d . . . . .
Cl6 Cl 0.79640(11) 0.37449(6) 0.86327(11) 0.0516(5) Uani 1 1 d . . . . .
Cl10 Cl 0.23783(12) 0.35887(6) 0.62359(9) 0.0443(4) Uani 1 1 d . . . . .
Cl12 Cl 0.24581(13) 0.45108(7) 0.49876(8) 0.0484(4) Uani 1 1 d . . . . .
Al1 Al 0.72104(12) 0.43706(6) 0.89662(9) 0.0259(4) Uani 1 1 d . . . . .
Al4 Al 0.80703(12) 0.81304(7) 0.59167(9) 0.0282(4) Uani 1 1 d . . . . .
Cl9 Cl 0.44509(12) 0.41527(7) 0.60397(10) 0.0491(5) Uani 1 1 d . . . . .
Al3 Al 0.23362(12) 0.81524(6) 0.88945(8) 0.0244(4) Uani 1 1 d . . . . .
Cl5 Cl 0.77228(14) 0.45607(7) 0.99846(9) 0.0559(5) Uani 1 1 d . . . . .
Cl18 Cl 0.74149(12) 0.88420(7) 0.61200(10) 0.0514(5) Uani 1 1 d . . . . .
Al2 Al 0.30186(13) 0.42870(7) 0.59779(9) 0.0312(4) Uani 1 1 d . . . . .
Cl15 Cl 0.10110(13) 0.83825(7) 0.90387(12) 0.0622(6) Uani 1 1 d . . . . .
Cl13 Cl 0.31398(18) 0.79773(7) 0.98275(9) 0.0738(7) Uani 1 1 d . . . . .
C32 C -0.0748(4) 0.6478(2) 0.5892(2) 0.0227(12) Uani 1 1 d . . . . .
H32A H -0.101689 0.613969 0.575568 0.027 Uiso 1 1 calc R . . . .
H32B H -0.116630 0.666205 0.612874 0.027 Uiso 1 1 calc R . . . .
C16 C 0.3910(4) 0.78476(19) 0.7040(2) 0.0190(11) Uani 1 1 d . . . . .
H16A H 0.337101 0.769927 0.717712 0.023 Uiso 1 1 calc R . . . .
H16B H 0.388717 0.822532 0.709763 0.023 Uiso 1 1 calc R . . . .
C24 C 0.0845(4) 0.6527(2) 0.9070(3) 0.0225(12) Uani 1 1 d . . . . .
H24A H 0.097581 0.618474 0.927336 0.027 Uiso 1 1 calc R . . . .
H24B H 0.133599 0.661163 0.882862 0.027 Uiso 1 1 calc R . . . .
C20 C -0.0234(4) 0.4693(2) 0.8412(3) 0.0268(13) Uani 1 1 d . . . . .
H20A H -0.076089 0.486742 0.853419 0.032 Uiso 1 1 calc R . . . .
H20B H -0.033714 0.431707 0.842762 0.032 Uiso 1 1 calc R . . . .
C14 C 0.4802(4) 0.7791(2) 0.8416(3) 0.0232(12) Uani 1 1 d . . . . .
H14A H 0.472096 0.816894 0.842394 0.028 Uiso 1 1 calc R . . . .
H14B H 0.425935 0.763072 0.853336 0.028 Uiso 1 1 calc R . . . .
C30 C 0.0822(4) 0.6990(2) 0.6750(3) 0.0250(12) Uani 1 1 d . . . . .
H30A H 0.034395 0.722843 0.682900 0.030 Uiso 1 1 calc R . . . .
H30B H 0.121543 0.693167 0.717432 0.030 Uiso 1 1 calc R . . . .
C3 C 0.5767(4) 0.5959(2) 0.9131(3) 0.0232(12) Uani 1 1 d . . . . .
H3A H 0.625006 0.584751 0.889651 0.028 Uiso 1 1 calc R . . . .
H3B H 0.592917 0.630200 0.932246 0.028 Uiso 1 1 calc R . . . .
C28 C -0.0478(4) 0.7121(2) 0.8092(3) 0.0260(13) Uani 1 1 d . . . . .
H28A H 0.008666 0.729810 0.805278 0.031 Uiso 1 1 calc R . . . .
H28B H -0.080309 0.706305 0.764298 0.031 Uiso 1 1 calc R . . . .
C26 C -0.1133(4) 0.6284(2) 0.8897(3) 0.0267(13) Uani 1 1 d . . . . .
H26A H -0.134340 0.659035 0.911206 0.032 Uiso 1 1 calc R . . . .
H26B H -0.163322 0.616411 0.856348 0.032 Uiso 1 1 calc R . . . .
C4 C 0.4392(4) 0.5376(2) 0.8159(3) 0.0291(14) Uani 1 1 d . . . . .
H4A H 0.406556 0.543533 0.771146 0.035 Uiso 1 1 calc R . . . .
H4B H 0.494388 0.518528 0.811855 0.035 Uiso 1 1 calc R . . . .
C10 C 0.4197(4) 0.5972(2) 0.5959(3) 0.0242(12) Uani 1 1 d . . . . .
H10A H 0.376132 0.580530 0.619674 0.029 Uiso 1 1 calc R . . . .
H10B H 0.395657 0.631535 0.581517 0.029 Uiso 1 1 calc R . . . .
C21 C 0.0602(4) 0.4832(2) 0.8924(3) 0.0356(15) Uani 1 1 d . . . . .
H21A H 0.112231 0.464769 0.881951 0.053 Uiso 1 1 calc GR . . . .
H21B H 0.049984 0.473191 0.936098 0.053 Uiso 1 1 calc GR . . . .
H21C H 0.070847 0.520340 0.891389 0.053 Uiso 1 1 calc GR . . . .
C18 C 0.0866(4) 0.4565(2) 0.7351(3) 0.0266(13) Uani 1 1 d . . . . .
H18A H 0.095188 0.468258 0.691224 0.032 Uiso 1 1 calc R . . . .
H18B H 0.139450 0.467305 0.766769 0.032 Uiso 1 1 calc R . . . .
C6 C 0.5704(4) 0.5428(2) 0.6847(3) 0.0320(14) Uani 1 1 d . . . . .
H6A H 0.606305 0.548101 0.728573 0.038 Uiso 1 1 calc R . . . .
H6B H 0.519625 0.520270 0.690114 0.038 Uiso 1 1 calc R . . . .
C27 C -0.0905(4) 0.5858(2) 0.9412(3) 0.0324(14) Uani 1 1 d . . . . .
H27A H -0.073166 0.554521 0.920171 0.049 Uiso 1 1 calc GR . . . .
H27B H -0.142795 0.578607 0.961730 0.049 Uiso 1 1 calc GR . . . .
H27C H -0.041055 0.597149 0.974651 0.049 Uiso 1 1 calc GR . . . .
C34 C 0.1090(4) 0.6006(2) 0.6040(3) 0.0308(14) Uani 1 1 d . . . . .
H34A H 0.130846 0.623752 0.572250 0.037 Uiso 1 1 calc R . . . .
H34B H 0.161094 0.590343 0.636733 0.037 Uiso 1 1 calc R . . . .
C12 C 0.5930(4) 0.7871(2) 0.7367(3) 0.0256(13) Uani 1 1 d . . . . .
H12A H 0.644082 0.776908 0.770248 0.031 Uiso 1 1 calc R . . . .
H12B H 0.602997 0.772821 0.694276 0.031 Uiso 1 1 calc R . . . .
C15 C 0.5611(4) 0.7643(2) 0.8940(3) 0.0325(14) Uani 1 1 d . . . . .
H15A H 0.614146 0.782746 0.885386 0.049 Uiso 1 1 calc GR . . . .
H15B H 0.571384 0.727179 0.892422 0.049 Uiso 1 1 calc GR . . . .
H15C H 0.548836 0.773786 0.937363 0.049 Uiso 1 1 calc GR . . . .
C8 C 0.6090(4) 0.6383(2) 0.6125(3) 0.0300(14) Uani 1 1 d . . . . .
H8A H 0.661477 0.646927 0.645776 0.036 Uiso 1 1 calc R . . . .
H8B H 0.628960 0.613826 0.581302 0.036 Uiso 1 1 calc R . . . .
C23 C -0.1181(4) 0.4754(2) 0.6302(3) 0.0309(14) Uani 1 1 d . . . . .
H23A H -0.172331 0.460528 0.605023 0.046 Uiso 1 1 calc GR . . . .
H23B H -0.065680 0.460137 0.615858 0.046 Uiso 1 1 calc GR . . . .
H23C H -0.117944 0.512702 0.623170 0.046 Uiso 1 1 calc GR . . . .
C22 C -0.1154(4) 0.4641(2) 0.7040(3) 0.0267(13) Uani 1 1 d . . . . .
H22A H -0.120125 0.426495 0.710101 0.032 Uiso 1 1 calc R . . . .
H22B H -0.167819 0.480393 0.718203 0.032 Uiso 1 1 calc R . . . .
C9 C 0.5752(4) 0.6878(2) 0.5754(3) 0.0362(15) Uani 1 1 d . . . . .
H9A H 0.525615 0.679378 0.540492 0.054 Uiso 1 1 calc GR . . . .
H9B H 0.623719 0.703381 0.556391 0.054 Uiso 1 1 calc GR . . . .
H9C H 0.554742 0.712222 0.605764 0.054 Uiso 1 1 calc GR . . . .
C25 C 0.0841(4) 0.6930(2) 0.9620(3) 0.0277(13) Uani 1 1 d . . . . .
H25A H 0.074683 0.727422 0.942732 0.042 Uiso 1 1 calc GR . . . .
H25B H 0.141432 0.692110 0.991638 0.042 Uiso 1 1 calc GR . . . .
H25C H 0.035973 0.685063 0.986491 0.042 Uiso 1 1 calc GR . . . .
C1 C 0.3799(4) 0.6236(2) 0.8955(3) 0.0333(14) Uani 1 1 d . . . . .
H1A H 0.329859 0.635227 0.861930 0.040 Uiso 1 1 calc R . . . .
H1B H 0.358593 0.593853 0.918390 0.040 Uiso 1 1 calc R . . . .
C01L C 0.5702(4) 0.5571(2) 0.9695(3) 0.0294(13) Uani 1 1 d . . . . .
H01A H 0.562242 0.522169 0.951594 0.044 Uiso 1 1 calc GR . . . .
H01B H 0.519274 0.566090 0.990597 0.044 Uiso 1 1 calc GR . . . .
H01C H 0.625140 0.558563 1.001702 0.044 Uiso 1 1 calc GR . . . .
C17 C 0.3887(4) 0.7728(2) 0.6301(3) 0.0266(13) Uani 1 1 d . . . . .
H17A H 0.334796 0.787853 0.604574 0.040 Uiso 1 1 calc GR . . . .
H17B H 0.388258 0.735489 0.623495 0.040 Uiso 1 1 calc GR . . . .
H17C H 0.441464 0.787659 0.615823 0.040 Uiso 1 1 calc GR . . . .
C11 C 0.4271(5) 0.5645(2) 0.5341(3) 0.0382(16) Uani 1 1 d . . . . .
H11A H 0.369566 0.564420 0.504774 0.057 Uiso 1 1 calc GR . . . .
H11B H 0.443765 0.529148 0.547259 0.057 Uiso 1 1 calc GR . . . .
H11C H 0.472734 0.579403 0.511449 0.057 Uiso 1 1 calc GR . . . .
C2 C 0.4041(5) 0.6674(2) 0.9452(3) 0.0401(16) Uani 1 1 d . . . . .
H2A H 0.422280 0.697792 0.922743 0.060 Uiso 1 1 calc GR . . . .
H2B H 0.453394 0.656354 0.978942 0.060 Uiso 1 1 calc GR . . . .
H2C H 0.352187 0.675826 0.965422 0.060 Uiso 1 1 calc GR . . . .
C13 C 0.5896(4) 0.8468(2) 0.7319(3) 0.0362(15) Uani 1 1 d . . . . .
H13A H 0.545501 0.857069 0.694129 0.054 Uiso 1 1 calc GR . . . .
H13B H 0.648387 0.859967 0.726741 0.054 Uiso 1 1 calc GR . . . .
H13C H 0.572665 0.861050 0.771824 0.054 Uiso 1 1 calc GR . . . .
C29 C -0.1047(4) 0.7488(2) 0.8450(3) 0.0329(14) Uani 1 1 d . . . . .
H29A H -0.111819 0.781899 0.822150 0.049 Uiso 1 1 calc GR . . . .
H29B H -0.074529 0.754099 0.889986 0.049 Uiso 1 1 calc GR . . . .
H29C H -0.163419 0.733396 0.845307 0.049 Uiso 1 1 calc GR . . . .
C5 C 0.3805(4) 0.5027(2) 0.8529(3) 0.0348(15) Uani 1 1 d . . . . .
H5A H 0.366441 0.470631 0.828539 0.052 Uiso 1 1 calc GR . . . .
H5B H 0.325046 0.520748 0.856856 0.052 Uiso 1 1 calc GR . . . .
H5C H 0.413092 0.494816 0.896592 0.052 Uiso 1 1 calc GR . . . .
C19 C 0.0799(4) 0.3966(2) 0.7353(3) 0.0384(16) Uani 1 1 d . . . . .
H19A H 0.032866 0.385489 0.699846 0.058 Uiso 1 1 calc GR . . . .
H19B H 0.065497 0.385005 0.777217 0.058 Uiso 1 1 calc GR . . . .
H19C H 0.136950 0.381748 0.728803 0.058 Uiso 1 1 calc GR . . . .
C31 C 0.1382(4) 0.7258(2) 0.6275(3) 0.0306(14) Uani 1 1 d . . . . .
H31A H 0.103315 0.726733 0.583361 0.046 Uiso 1 1 calc GR . . . .
H31B H 0.193298 0.706362 0.626959 0.046 Uiso 1 1 calc GR . . . .
H31C H 0.152910 0.760962 0.642532 0.046 Uiso 1 1 calc GR . . . .
C33 C -0.0650(4) 0.6790(2) 0.5269(3) 0.0352(15) Uani 1 1 d . . . . .
H33A H -0.121814 0.678912 0.496732 0.053 Uiso 1 1 calc GR . . . .
H33B H -0.018711 0.663344 0.505593 0.053 Uiso 1 1 calc GR . . . .
H33C H -0.048161 0.714554 0.539168 0.053 Uiso 1 1 calc GR . . . .
C7 C 0.6288(4) 0.5144(2) 0.6415(3) 0.0358(15) Uani 1 1 d . . . . .
H7A H 0.595453 0.510778 0.597104 0.054 Uiso 1 1 calc GR . . . .
H7B H 0.644568 0.480256 0.659864 0.054 Uiso 1 1 calc GR . . . .
H7C H 0.683272 0.534254 0.640246 0.054 Uiso 1 1 calc GR . . . .
C35 C 0.0695(5) 0.5519(3) 0.5676(3) 0.0444(17) Uani 1 1 d . . . . .
H35A H 0.016715 0.561368 0.535940 0.067 Uiso 1 1 calc GR . . . .
H35B H 0.052464 0.527298 0.599090 0.067 Uiso 1 1 calc GR . . . .
H35C H 0.114060 0.536283 0.544648 0.067 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 Cl2 2.4589(13) . ?
Sn1 Cl1 2.4531(13) . ?
Sn1 P3 2.5525(13) . ?
Sn1 P2 2.5610(13) . ?
Sn1 P1 2.5679(14) . ?
Sn2 Cl3 2.4527(13) . ?
Sn2 Cl4 2.4562(13) . ?
Sn2 P4 2.5604(13) . ?
Sn2 P5 2.5636(13) . ?
Sn2 P6 2.5698(13) . ?
P3 C16 1.805(5) . ?
P3 C14 1.807(5) . ?
P3 C12 1.799(5) . ?
P4 C20 1.815(5) . ?
P4 C18 1.801(5) . ?
P4 C22 1.810(6) . ?
P5 C24 1.807(5) . ?
P5 C28 1.823(5) . ?
P5 C26 1.817(5) . ?
P6 C32 1.810(5) . ?
P6 C30 1.816(5) . ?
P6 C34 1.810(6) . ?
P2 C10 1.809(5) . ?
P2 C6 1.826(6) . ?
P2 C8 1.802(6) . ?
P1 C3 1.816(5) . ?
P1 C4 1.833(5) . ?
P1 C1 1.814(6) . ?
Cl8 Al1 2.143(2) . ?
Cl14 Al3 2.138(2) . ?
Cl11 Al2 2.136(2) . ?
Cl17 Al4 2.139(2) . ?
Cl7 Al1 2.128(2) . ?
Cl20 Al4 2.144(2) . ?
Cl16 Al3 2.121(2) . ?
Cl19 Al4 2.126(2) . ?
Cl6 Al1 2.124(2) . ?
Cl10 Al2 2.124(2) . ?
Cl12 Al2 2.126(2) . ?
Al1 Cl5 2.140(2) . ?
Al4 Cl18 2.131(2) . ?
Cl9 Al2 2.144(3) . ?
Al3 Cl15 2.126(2) . ?
Al3 Cl13 2.116(2) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.523(7) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.527(7) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.520(7) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.525(8) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.518(8) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.536(7) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C01L 1.529(7) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.524(7) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.508(7) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.530(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.527(7) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.528(7) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.519(8) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.511(8) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.523(7) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.513(8) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C23 C22 1.521(8) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.506(8) . ?
C01L H01A 0.9600 . ?
C01L H01B 0.9600 . ?
C01L H01C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Sn1 P3 91.10(4) . . ?
Cl2 Sn1 P2 92.07(5) . . ?
Cl2 Sn1 P1 86.01(4) . . ?
Cl1 Sn1 Cl2 178.28(4) . . ?
Cl1 Sn1 P3 90.52(4) . . ?
Cl1 Sn1 P2 87.51(4) . . ?
Cl1 Sn1 P1 92.63(4) . . ?
P3 Sn1 P2 123.83(4) . . ?
P3 Sn1 P1 122.85(4) . . ?
P2 Sn1 P1 113.31(5) . . ?
Cl3 Sn2 Cl4 178.65(4) . . ?
Cl3 Sn2 P4 90.08(4) . . ?
Cl3 Sn2 P5 92.69(4) . . ?
Cl3 Sn2 P6 87.33(4) . . ?
Cl4 Sn2 P4 91.19(4) . . ?
Cl4 Sn2 P5 86.25(4) . . ?
Cl4 Sn2 P6 92.34(4) . . ?
P4 Sn2 P5 122.76(4) . . ?
P4 Sn2 P6 123.27(4) . . ?
P5 Sn2 P6 113.96(4) . . ?
C16 P3 Sn1 111.71(17) . . ?
C16 P3 C14 106.5(2) . . ?
C14 P3 Sn1 107.89(17) . . ?
C12 P3 Sn1 110.50(18) . . ?
C12 P3 C16 111.1(3) . . ?
C12 P3 C14 108.9(3) . . ?
C20 P4 Sn2 108.75(18) . . ?
C18 P4 Sn2 110.98(18) . . ?
C18 P4 C20 108.6(3) . . ?
C18 P4 C22 111.1(3) . . ?
C22 P4 Sn2 111.03(18) . . ?
C22 P4 C20 106.3(3) . . ?
C24 P5 Sn2 111.04(17) . . ?
C24 P5 C28 109.8(3) . . ?
C24 P5 C26 110.4(3) . . ?
C28 P5 Sn2 104.32(18) . . ?
C26 P5 Sn2 112.81(19) . . ?
C26 P5 C28 108.3(3) . . ?
C32 P6 Sn2 110.03(18) . . ?
C32 P6 C30 110.4(3) . . ?
C30 P6 Sn2 106.37(18) . . ?
C34 P6 Sn2 111.3(2) . . ?
C34 P6 C32 109.7(3) . . ?
C34 P6 C30 109.0(3) . . ?
C10 P2 Sn1 110.01(18) . . ?
C10 P2 C6 110.0(3) . . ?
C6 P2 Sn1 106.55(19) . . ?
C8 P2 Sn1 110.8(2) . . ?
C8 P2 C10 110.9(3) . . ?
C8 P2 C6 108.5(3) . . ?
C3 P1 Sn1 110.38(18) . . ?
C3 P1 C4 110.3(3) . . ?
C4 P1 Sn1 103.97(18) . . ?
C1 P1 Sn1 114.1(2) . . ?
C1 P1 C3 110.3(3) . . ?
C1 P1 C4 107.7(3) . . ?
Cl7 Al1 Cl8 108.37(10) . . ?
Cl7 Al1 Cl5 107.60(11) . . ?
Cl6 Al1 Cl8 109.90(10) . . ?
Cl6 Al1 Cl7 110.90(9) . . ?
Cl6 Al1 Cl5 110.86(11) . . ?
Cl5 Al1 Cl8 109.15(10) . . ?
Cl17 Al4 Cl20 107.50(10) . . ?
Cl19 Al4 Cl17 110.07(10) . . ?
Cl19 Al4 Cl20 109.95(10) . . ?
Cl19 Al4 Cl18 109.28(11) . . ?
Cl18 Al4 Cl17 110.90(10) . . ?
Cl18 Al4 Cl20 109.12(10) . . ?
Cl16 Al3 Cl14 108.77(10) . . ?
Cl16 Al3 Cl15 111.06(9) . . ?
Cl15 Al3 Cl14 109.37(11) . . ?
Cl13 Al3 Cl14 108.09(10) . . ?
Cl13 Al3 Cl16 109.95(11) . . ?
Cl13 Al3 Cl15 109.55(13) . . ?
Cl11 Al2 Cl9 107.49(11) . . ?
Cl10 Al2 Cl11 110.91(10) . . ?
Cl10 Al2 Cl12 109.66(11) . . ?
Cl10 Al2 Cl9 109.61(10) . . ?
Cl12 Al2 Cl11 109.92(11) . . ?
Cl12 Al2 Cl9 109.20(11) . . ?
P6 C32 H32A 108.6 . . ?
P6 C32 H32B 108.6 . . ?
H32A C32 H32B 107.6 . . ?
C33 C32 P6 114.7(4) . . ?
C33 C32 H32A 108.6 . . ?
C33 C32 H32B 108.6 . . ?
P3 C16 H16A 108.7 . . ?
P3 C16 H16B 108.7 . . ?
H16A C16 H16B 107.6 . . ?
C17 C16 P3 114.0(4) . . ?
C17 C16 H16A 108.7 . . ?
C17 C16 H16B 108.7 . . ?
P5 C24 H24A 108.5 . . ?
P5 C24 H24B 108.5 . . ?
H24A C24 H24B 107.5 . . ?
C25 C24 P5 115.1(4) . . ?
C25 C24 H24A 108.5 . . ?
C25 C24 H24B 108.5 . . ?
P4 C20 H20A 108.8 . . ?
P4 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
C21 C20 P4 113.6(4) . . ?
C21 C20 H20A 108.8 . . ?
C21 C20 H20B 108.8 . . ?
P3 C14 H14A 108.7 . . ?
P3 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
C15 C14 P3 114.4(4) . . ?
C15 C14 H14A 108.7 . . ?
C15 C14 H14B 108.7 . . ?
P6 C30 H30A 108.4 . . ?
P6 C30 H30B 108.4 . . ?
H30A C30 H30B 107.5 . . ?
C31 C30 P6 115.3(4) . . ?
C31 C30 H30A 108.4 . . ?
C31 C30 H30B 108.4 . . ?
P1 C3 H3A 108.9 . . ?
P1 C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?
C01L C3 P1 113.3(4) . . ?
C01L C3 H3A 108.9 . . ?
C01L C3 H3B 108.9 . . ?
P5 C28 H28A 108.2 . . ?
P5 C28 H28B 108.2 . . ?
H28A C28 H28B 107.3 . . ?
C29 C28 P5 116.4(4) . . ?
C29 C28 H28A 108.2 . . ?
C29 C28 H28B 108.2 . . ?
P5 C26 H26A 108.5 . . ?
P5 C26 H26B 108.5 . . ?
H26A C26 H26B 107.5 . . ?
C27 C26 P5 115.1(4) . . ?
C27 C26 H26A 108.5 . . ?
C27 C26 H26B 108.5 . . ?
P1 C4 H4A 108.2 . . ?
P1 C4 H4B 108.2 . . ?
H4A C4 H4B 107.4 . . ?
C5 C4 P1 116.3(4) . . ?
C5 C4 H4A 108.2 . . ?
C5 C4 H4B 108.2 . . ?
P2 C10 H10A 108.5 . . ?
P2 C10 H10B 108.5 . . ?
H10A C10 H10B 107.5 . . ?
C11 C10 P2 115.2(4) . . ?
C11 C10 H10A 108.5 . . ?
C11 C10 H10B 108.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
P4 C18 H18A 109.1 . . ?
P4 C18 H18B 109.1 . . ?
H18A C18 H18B 107.9 . . ?
C19 C18 P4 112.4(4) . . ?
C19 C18 H18A 109.1 . . ?
C19 C18 H18B 109.1 . . ?
P2 C6 H6A 108.4 . . ?
P2 C6 H6B 108.4 . . ?
H6A C6 H6B 107.4 . . ?
C7 C6 P2 115.6(4) . . ?
C7 C6 H6A 108.4 . . ?
C7 C6 H6B 108.4 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
P6 C34 H34A 108.6 . . ?
P6 C34 H34B 108.6 . . ?
H34A C34 H34B 107.6 . . ?
C35 C34 P6 114.7(4) . . ?
C35 C34 H34A 108.6 . . ?
C35 C34 H34B 108.6 . . ?
P3 C12 H12A 109.1 . . ?
P3 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
C13 C12 P3 112.6(4) . . ?
C13 C12 H12A 109.1 . . ?
C13 C12 H12B 109.1 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
P2 C8 H8A 108.8 . . ?
P2 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
C9 C8 P2 114.0(4) . . ?
C9 C8 H8A 108.8 . . ?
C9 C8 H8B 108.8 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
P4 C22 H22A 108.8 . . ?
P4 C22 H22B 108.8 . . ?
C23 C22 P4 113.7(4) . . ?
C23 C22 H22A 108.8 . . ?
C23 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
P1 C1 H1A 108.5 . . ?
P1 C1 H1B 108.5 . . ?
H1A C1 H1B 107.5 . . ?
C2 C1 P1 115.2(4) . . ?
C2 C1 H1A 108.5 . . ?
C2 C1 H1B 108.5 . . ?
C3 C01L H01A 109.5 . . ?
C3 C01L H01B 109.5 . . ?
C3 C01L H01C 109.5 . . ?
H01A C01L H01B 109.5 . . ?
H01A C01L H01C 109.5 . . ?
H01B C01L H01C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 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 1.758
_oxdiff_exptl_absorpt_empirical_full_min 0.480

# start Validation Reply Form
_vrf_PLAT910_pet3al2auto1        
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         21 Note  
RESPONSE: The low angle reflections are probably missing due to overlap with the
beamstop
;
# end Validation Reply Form

# start Validation Reply Form
_vrf_PLAT910_sncl2pet33alcl42    
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         21 Note  
RESPONSE: The low angle reflections are probably missing due to overlap with the
beamstop
;
# end Validation Reply Form
