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

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

data_[Sn(OTf)(2o-C6H4(AsMe2))2]
_database_code_depnum_ccdc_archive 'CCDC 2216189'
loop_
_audit_author_name
_audit_author_address
'Robert Bannister'
;University of Southampton
United Kingdom
;
_audit_update_record             
;
2022-10-28 deposited with the CCDC.	2023-01-23 downloaded from the CCDC.
;
#2021_dpt_gr_krc106a_auto
_audit_creation_date             2022-09-30
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H16 As2 F6 O6 S2 Sn'
_chemical_formula_sum            'C12 H16 As2 F6 O6 S2 Sn'
_chemical_formula_weight         702.90
_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'
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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   15.8316(5)
_cell_length_b                   14.0437(4)
_cell_length_c                   9.7168(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.863(3)
_cell_angle_gamma                90
_cell_volume                     2149.08(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11668
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.4600
_cell_measurement_theta_min      3.5780
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.517
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.118a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    2.172
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.905
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14822
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.905
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.478
_diffrn_reflns_theta_min         3.586
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'hybrid pixel array detector'
_diffrn_detector_area_resol_mean 10
_diffrn_detector_dtime           0.000
_diffrn_detector_type            'Rigaku, HyPix 6000HE'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -7.00  59.00   0.50    0.15    --   21.15 -89.00   5.00  132
  2  ω    -18.00  54.00   0.50    0.15    --   21.15 -77.00 -90.00  144
  3  ω     -6.00  62.00   0.50    0.15    --   21.15  57.00  90.00  136
  4  ω    -67.00 -16.00   0.50    0.15    --   21.15 -19.00 150.00  102
  5  ω    -57.00  14.00   0.50    0.15    --  -18.50  89.00 121.00  142
  6  ω     22.00  64.00   0.50    0.15    --  -18.50  19.00   0.00   84
  7  ω     22.00  64.00   0.50    0.15    --  -18.50  19.00  60.00   84
  8  ω     22.00  64.00   0.50    0.15    --  -18.50  19.00 -90.00   84
  9  ω    -56.00   9.00   0.50    0.15    --  -18.50 -57.00-120.00  130
 10  ω    -56.00   9.00   0.50    0.15    --  -18.50 -57.00 120.00  130
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_details 'Rigaku, UG2 κ goniometer'
_diffrn_measurement_device_type  
'Rigaku FRE+ diffractometer with Arc)Sec VHF Varimax confocal mirrors, a UG2 goniometer and HyPix 6000HE detector'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroLoop'
_diffrn_radiation_collimation    0.2
_diffrn_radiation_monochromator  'Confocal mirrors, Arc)Sec VHF Varimax'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku FRE+'
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2918
_reflns_number_total             3237
_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 1.171.41.118a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     134
_refine_ls_number_reflns         3237
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0203
_refine_ls_restrained_S_all      1.054
_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)+(0.0191P)²+1.7331P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0453
_refine_ls_wR_factor_ref         0.0464
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.500000 0.56992(2) 0.250000 0.01108(5) Uani 1 2 d S T P . .
As1 As 0.42786(2) 0.72390(2) 0.36987(2) 0.01052(5) Uani 1 1 d . . . . .
S1 S 0.64798(3) 0.57583(3) 0.53907(4) 0.01355(9) Uani 1 1 d . . . . .
F1 F 0.79636(8) 0.64876(10) 0.50109(14) 0.0345(3) Uani 1 1 d . . . . .
F2 F 0.80115(8) 0.50638(11) 0.58478(12) 0.0353(3) Uani 1 1 d . . . . .
F3 F 0.75890(8) 0.52980(10) 0.36964(11) 0.0297(3) Uani 1 1 d . . . . .
O1 O 0.60875(8) 0.63262(9) 0.42294(12) 0.0167(3) Uani 1 1 d . . . . .
O2 O 0.61766(9) 0.47908(10) 0.53606(14) 0.0241(3) Uani 1 1 d . . . . .
O3 O 0.65394(9) 0.62383(11) 0.66945(13) 0.0239(3) Uani 1 1 d . . . . .
C1 C 0.30622(11) 0.73929(14) 0.33408(19) 0.0185(4) Uani 1 1 d . . . . .
H1A H 0.290133 0.740387 0.233984 0.028 Uiso 1 1 calc R U . . .
H1B H 0.289195 0.799253 0.374840 0.028 Uiso 1 1 calc R U . . .
H1C H 0.277688 0.686044 0.375265 0.028 Uiso 1 1 calc R U . . .
C2 C 0.44695(13) 0.73757(13) 0.56908(17) 0.0181(4) Uani 1 1 d . . . . .
H2A H 0.418589 0.685539 0.613395 0.027 Uiso 1 1 calc R U . . .
H2B H 0.423874 0.798668 0.596449 0.027 Uiso 1 1 calc R U . . .
H2C H 0.508047 0.735400 0.598136 0.027 Uiso 1 1 calc R U . . .
C3 C 0.47171(11) 0.84245(12) 0.30064(16) 0.0127(3) Uani 1 1 d . . . . .
C4 C 0.44403(12) 0.92890(12) 0.35066(18) 0.0160(3) Uani 1 1 d . . . . .
H4 H 0.405679 0.929167 0.419752 0.019 Uiso 1 1 calc R U . . .
C5 C 0.47207(12) 1.01463(13) 0.30029(18) 0.0181(4) Uani 1 1 d . . . . .
H5 H 0.452895 1.073199 0.334884 0.022 Uiso 1 1 calc R U . . .
C6 C 0.75704(12) 0.56475(14) 0.49613(19) 0.0197(4) 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 As1 2.7585(2) 2_655 ?
Sn1 As1 2.7585(2) . ?
Sn1 O1 2.4438(12) . ?
Sn1 O1 2.4438(12) 2_655 ?
Sn1 O2 3.0094(14) 5_666 ?
Sn1 O2 3.0094(14) 6_565 ?
As1 C1 1.9337(18) . ?
As1 C2 1.9379(17) . ?
As1 C3 1.9498(16) . ?
S1 O1 1.4670(12) . ?
S1 O2 1.4403(14) . ?
S1 O3 1.4296(13) . ?
S1 C6 1.8239(19) . ?
F1 C6 1.332(2) . ?
F2 C6 1.334(2) . ?
F3 C6 1.327(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C3 1.397(3) 2_655 ?
C3 C4 1.395(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.389(3) . ?
C5 C5 1.383(4) 2_655 ?
C5 H5 0.9500 . ?

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 76.755(8) . 2_655 ?
As1 Sn1 O2 141.55(3) . 6_565 ?
As1 Sn1 O2 64.87(3) 2_655 6_565 ?
As1 Sn1 O2 141.55(3) 2_655 5_666 ?
As1 Sn1 O2 64.87(3) . 5_666 ?
O1 Sn1 As1 73.75(3) 2_655 2_655 ?
O1 Sn1 As1 73.75(3) . . ?
O1 Sn1 As1 73.43(3) 2_655 . ?
O1 Sn1 As1 73.43(3) . 2_655 ?
O1 Sn1 O1 137.76(6) . 2_655 ?
O1 Sn1 O2 92.85(4) . 5_666 ?
O1 Sn1 O2 92.85(4) 2_655 6_565 ?
O1 Sn1 O2 96.61(4) 2_655 5_666 ?
O1 Sn1 O2 96.61(4) . 6_565 ?
O2 Sn1 O2 153.56(5) 5_666 6_565 ?
C1 As1 Sn1 117.35(6) . . ?
C1 As1 C2 102.68(8) . . ?
C1 As1 C3 103.04(8) . . ?
C2 As1 Sn1 118.06(6) . . ?
C2 As1 C3 103.61(7) . . ?
C3 As1 Sn1 110.26(5) . . ?
O1 S1 C6 101.93(8) . . ?
O2 S1 O1 112.53(8) . . ?
O2 S1 C6 103.66(9) . . ?
O3 S1 O1 114.19(8) . . ?
O3 S1 O2 117.03(9) . . ?
O3 S1 C6 105.34(9) . . ?
S1 O1 Sn1 123.11(7) . . ?
As1 C1 H1A 109.5 . . ?
As1 C1 H1B 109.5 . . ?
As1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
As1 C2 H2A 109.5 . . ?
As1 C2 H2B 109.5 . . ?
As1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C3 C3 As1 121.31(5) 2_655 . ?
C4 C3 As1 119.17(12) . . ?
C4 C3 C3 119.50(10) . 2_655 ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.55(16) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 120.0 . . ?
C5 C5 C4 119.95(11) 2_655 . ?
C5 C5 H5 120.0 2_655 . ?
F1 C6 S1 111.46(13) . . ?
F1 C6 F2 107.99(16) . . ?
F2 C6 S1 110.50(13) . . ?
F3 C6 S1 110.77(13) . . ?
F3 C6 F1 107.85(16) . . ?
F3 C6 F2 108.14(16) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
As1 C3 C4 C5 -178.01(13) . . . . ?
O1 S1 C6 F1 66.05(14) . . . . ?
O1 S1 C6 F2 -173.86(13) . . . . ?
O1 S1 C6 F3 -54.04(15) . . . . ?
O2 S1 O1 Sn1 2.25(11) . . . . ?
O2 S1 C6 F1 -176.92(12) . . . . ?
O2 S1 C6 F2 -56.83(15) . . . . ?
O2 S1 C6 F3 62.99(15) . . . . ?
O3 S1 O1 Sn1 -134.29(9) . . . . ?
O3 S1 C6 F1 -53.44(14) . . . . ?
O3 S1 C6 F2 66.65(15) . . . . ?
O3 S1 C6 F3 -173.53(13) . . . . ?
C3 C3 C4 C5 0.2(3) 2_655 . . . ?
C3 C4 C5 C5 0.0(3) . . . 2_655 ?
C6 S1 O1 Sn1 112.67(9) . . . . ?

_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
;
####################################################################### 
# 
# 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_[Pb(OTf)2(o-C6H4(PMe2)2)]
_database_code_depnum_ccdc_archive 'CCDC 2216196'
loop_
_audit_author_name
_audit_author_address
'Robert Bannister'
;University of Southampton
United Kingdom
;
_audit_update_record             
;
2022-10-28 deposited with the CCDC.	2023-01-23 downloaded from the CCDC.
;
#2021_dpt_gr_krc125a_auto
_audit_creation_date             2022-10-06
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H16 F6 O6 P2 Pb S2'
_chemical_formula_sum            'C12 H16 F6 O6 P2 Pb S2'
_chemical_formula_weight         703.50
_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'
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'
Pb Pb -3.3944 10.1111 '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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.4025(2)
_cell_length_b                   10.4520(2)
_cell_length_c                   11.9474(3)
_cell_angle_alpha                105.687(2)
_cell_angle_beta                 106.932(2)
_cell_angle_gamma                110.441(2)
_cell_volume                     1059.39(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10884
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.7690
_cell_measurement_theta_min      3.5770
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.389
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82520
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
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    2.205
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.849
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15069
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.849
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.540
_diffrn_reflns_theta_min         3.576
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'hybrid pixel array detector'
_diffrn_detector_area_resol_mean 10
_diffrn_detector_dtime           0.000
_diffrn_detector_type            'Rigaku, HyPix 6000HE'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.849
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      0.00  65.00   0.50    0.50    --   21.25 -99.00   0.00  130
  2  ω    -27.00  52.00   0.50    0.50    --   21.25 -72.00  58.00  158
  3  ω     22.00  64.00   0.50    0.50    --  -18.59  19.00  60.00   84
  4  ω     22.00  64.00   0.50    0.50    --  -18.59  19.00 -30.00   84
  5  ω     22.00  64.00   0.50    0.50    --  -18.59  19.00-120.00   84
  6  ω     22.00  64.00   0.50    0.50    --  -18.59  19.00-150.00   84
  7  ω    -49.00  34.00   0.50    0.50    --  -18.59  72.00-171.00  166
  8  ω    -56.00   9.00   0.50    0.50    --  -18.59 -57.00  60.00  130
  9  ω    -56.00   6.00   0.50    0.50    --  -18.59 -57.00 120.00  124
 10  ω    -56.00   9.00   0.50    0.50    --  -18.59 -57.00-150.00  130
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_details 'Rigaku, UG2 κ goniometer'
_diffrn_measurement_device_type  
'Rigaku FRE+ diffractometer with Arc)Sec VHF Varimax confocal mirrors, a UG2 goniometer and HyPix 6000HE detector'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroLoop'
_diffrn_radiation_collimation    0.2
_diffrn_radiation_monochromator  'Confocal mirrors, Arc)Sec VHF Varimax'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku FRE+'
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5671
_reflns_number_total             6025
_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 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.462
_refine_diff_density_min         -1.412
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         6025
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0219
_refine_ls_R_factor_gt           0.0192
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+1.6875P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0419
_refine_ls_wR_factor_ref         0.0430
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C6(H6), C5(H5)
2.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.50781(2) 0.25025(2) 0.06778(2) 0.01311(3) Uani 1 1 d . . . . .
S2 S 0.29766(7) 0.45111(6) 0.01652(6) 0.01418(11) Uani 1 1 d . . . . .
P1 P 0.67615(7) 0.45304(6) 0.32239(6) 0.01260(11) Uani 1 1 d . . . . .
P2 P 0.37522(7) 0.13164(7) 0.20949(6) 0.01300(11) Uani 1 1 d . . . . .
S1 S 0.80275(7) 0.10831(7) 0.20384(6) 0.01680(12) Uani 1 1 d . . . . .
O5 O 0.3269(2) 0.4330(2) -0.09584(19) 0.0218(4) Uani 1 1 d . . . . .
O1 O 0.6637(2) 0.1221(2) 0.1694(2) 0.0264(4) Uani 1 1 d . . . . .
O4 O 0.3504(2) 0.3747(2) 0.09063(19) 0.0201(4) Uani 1 1 d . . . . .
F2 F 0.6727(2) -0.1042(2) 0.2681(2) 0.0394(5) Uani 1 1 d . . . . .
F6 F 0.04829(19) 0.3424(2) 0.04554(18) 0.0302(4) Uani 1 1 d . . . . .
O3 O 0.8005(2) -0.0035(2) 0.10032(19) 0.0239(4) Uani 1 1 d . . . . .
O6 O 0.3308(2) 0.6004(2) 0.09339(19) 0.0220(4) Uani 1 1 d . . . . .
F5 F 0.0230(2) 0.3993(2) -0.11650(19) 0.0342(4) Uani 1 1 d . . . . .
F1 F 0.7935(2) 0.1160(2) 0.42204(18) 0.0385(5) Uani 1 1 d . . . . .
F4 F 0.0452(2) 0.20112(19) -0.1248(2) 0.0391(5) Uani 1 1 d . . . . .
F3 F 0.9164(2) 0.0059(3) 0.3622(2) 0.0457(5) Uani 1 1 d . . . . .
O2 O 0.9402(2) 0.2471(2) 0.2735(2) 0.0321(5) Uani 1 1 d . . . . .
C8 C 0.5102(3) 0.2223(3) 0.3782(2) 0.0137(4) Uani 1 1 d . . . . .
C3 C 0.6409(3) 0.3593(3) 0.4262(2) 0.0138(4) Uani 1 1 d . . . . .
C10 C 0.3170(3) -0.0673(3) 0.1613(3) 0.0183(5) Uani 1 1 d . . . . .
H10A H 0.241296 -0.122875 0.071461 0.027 Uiso 1 1 calc R U . . .
H10B H 0.272713 -0.101863 0.216210 0.027 Uiso 1 1 calc R U . . .
H10C H 0.405384 -0.084671 0.170208 0.027 Uiso 1 1 calc R U . . .
C11 C 0.8792(3) 0.5452(3) 0.3740(3) 0.0218(5) Uani 1 1 d . . . . .
H11A H 0.914262 0.469427 0.356138 0.033 Uiso 1 1 calc R U . . .
H11B H 0.929701 0.608748 0.466561 0.033 Uiso 1 1 calc R U . . .
H11C H 0.903846 0.607277 0.327363 0.033 Uiso 1 1 calc R U . . .
C4 C 0.7411(3) 0.4274(3) 0.5571(2) 0.0178(5) Uani 1 1 d . . . . .
H4 H 0.828875 0.520998 0.590510 0.021 Uiso 1 1 calc R U . . .
C12 C 0.6299(4) 0.6048(3) 0.3701(3) 0.0244(6) Uani 1 1 d . . . . .
H12A H 0.644407 0.661520 0.317668 0.037 Uiso 1 1 calc R U . . .
H12B H 0.696308 0.671492 0.461017 0.037 Uiso 1 1 calc R U . . .
H12C H 0.523860 0.563455 0.357423 0.037 Uiso 1 1 calc R U . . .
C7 C 0.4828(3) 0.1570(3) 0.4626(2) 0.0181(5) Uani 1 1 d . . . . .
H7 H 0.393956 0.064912 0.431246 0.022 Uiso 1 1 calc R U . . .
C9 C 0.2086(3) 0.1511(3) 0.2094(3) 0.0206(5) Uani 1 1 d . . . . .
H9A H 0.233709 0.257524 0.240199 0.031 Uiso 1 1 calc R U . . .
H9B H 0.174697 0.109988 0.266242 0.031 Uiso 1 1 calc R U . . .
H9C H 0.127242 0.096304 0.121859 0.031 Uiso 1 1 calc R U . . .
C1 C 0.7965(3) 0.0276(3) 0.3208(3) 0.0252(6) Uani 1 1 d . . . . .
C6 C 0.5834(3) 0.2250(3) 0.5907(3) 0.0215(5) Uani 1 1 d . . . . .
H6 H 0.563767 0.179466 0.646809 0.026 Uiso 1 1 calc R U . . .
C2 C 0.0921(3) 0.3426(3) -0.0482(3) 0.0202(5) Uani 1 1 d . . . . .
C5 C 0.7131(3) 0.3596(3) 0.6377(2) 0.0208(5) Uani 1 1 d . . . . .
H5 H 0.782998 0.405223 0.725691 0.025 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 P1 2.7623(6) . ?
Pb1 P2 2.7581(6) . ?
Pb1 O5 3.0193(19) 2_665 ?
Pb1 O1 2.6740(19) . ?
Pb1 O4 2.4504(19) . ?
Pb1 O3 2.9394(19) 2_655 ?
Pb1 O6 3.262(2) 2_665 ?
S2 O5 1.439(2) . ?
S2 O4 1.4586(18) . ?
S2 O6 1.4360(19) . ?
S2 C2 1.824(3) . ?
P1 C3 1.818(2) . ?
P1 C11 1.808(3) . ?
P1 C12 1.810(3) . ?
P2 C8 1.822(2) . ?
P2 C10 1.814(2) . ?
P2 C9 1.815(3) . ?
S1 O1 1.453(2) . ?
S1 O3 1.441(2) . ?
S1 O2 1.430(2) . ?
S1 C1 1.822(3) . ?
F2 C1 1.331(3) . ?
F6 C2 1.327(3) . ?
F5 C2 1.323(3) . ?
F1 C1 1.326(3) . ?
F4 C2 1.329(3) . ?
F3 C1 1.322(3) . ?
C8 C3 1.403(3) . ?
C8 C7 1.403(3) . ?
C3 C4 1.404(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C5 1.379(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C7 H7 0.9500 . ?
C7 C6 1.378(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C6 H6 0.9500 . ?
C6 C5 1.386(4) . ?
C5 H5 0.9500 . ?

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
P1 Pb1 O5 67.88(4) . 2_665 ?
P1 Pb1 O3 138.73(4) . 2_655 ?
P1 Pb1 O6 106.06(4) . 2_665 ?
P2 Pb1 P1 72.473(18) . . ?
P2 Pb1 O5 133.06(4) . 2_665 ?
P2 Pb1 O3 69.25(4) . 2_655 ?
P2 Pb1 O6 178.44(3) . 2_665 ?
O5 Pb1 O6 45.42(5) 2_665 2_665 ?
O1 Pb1 P1 76.99(5) . . ?
O1 Pb1 P2 72.28(5) . . ?
O1 Pb1 O5 120.04(6) . 2_665 ?
O1 Pb1 O3 104.91(6) . 2_655 ?
O1 Pb1 O6 108.02(6) . 2_665 ?
O4 Pb1 P1 79.60(5) . . ?
O4 Pb1 P2 77.71(4) . . ?
O4 Pb1 O5 71.44(6) . 2_665 ?
O4 Pb1 O1 146.26(7) . . ?
O4 Pb1 O3 77.79(6) . 2_655 ?
O4 Pb1 O6 101.57(5) . 2_665 ?
O3 Pb1 O5 133.59(5) 2_655 2_665 ?
O3 Pb1 O6 112.01(5) 2_655 2_665 ?
O5 S2 O4 114.13(12) . . ?
O5 S2 C2 104.05(12) . . ?
O4 S2 C2 101.97(12) . . ?
O6 S2 O5 115.79(12) . . ?
O6 S2 O4 114.16(12) . . ?
O6 S2 C2 104.55(12) . . ?
C3 P1 Pb1 109.94(8) . . ?
C11 P1 Pb1 115.27(10) . . ?
C11 P1 C3 107.06(12) . . ?
C11 P1 C12 104.57(14) . . ?
C12 P1 Pb1 115.39(10) . . ?
C12 P1 C3 103.66(13) . . ?
C8 P2 Pb1 110.07(8) . . ?
C10 P2 Pb1 113.58(9) . . ?
C10 P2 C8 105.61(11) . . ?
C10 P2 C9 104.91(13) . . ?
C9 P2 Pb1 116.67(9) . . ?
C9 P2 C8 105.10(12) . . ?
O1 S1 C1 102.95(13) . . ?
O3 S1 O1 113.03(13) . . ?
O3 S1 C1 103.84(13) . . ?
O2 S1 O1 115.34(13) . . ?
O2 S1 O3 115.71(13) . . ?
O2 S1 C1 103.83(14) . . ?
S1 O1 Pb1 147.76(12) . . ?
S2 O4 Pb1 129.53(12) . . ?
C3 C8 P2 120.81(18) . . ?
C7 C8 P2 120.13(19) . . ?
C7 C8 C3 119.0(2) . . ?
C8 C3 P1 120.63(18) . . ?
C8 C3 C4 119.3(2) . . ?
C4 C3 P1 119.96(18) . . ?
P2 C10 H10A 109.5 . . ?
P2 C10 H10B 109.5 . . ?
P2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
P1 C11 H11A 109.5 . . ?
P1 C11 H11B 109.5 . . ?
P1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.5(2) . . ?
C5 C4 H4 119.7 . . ?
P1 C12 H12A 109.5 . . ?
P1 C12 H12B 109.5 . . ?
P1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C7 H7 119.6 . . ?
C6 C7 C8 120.7(2) . . ?
C6 C7 H7 119.6 . . ?
P2 C9 H9A 109.5 . . ?
P2 C9 H9B 109.5 . . ?
P2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
F2 C1 S1 110.37(19) . . ?
F1 C1 S1 111.5(2) . . ?
F1 C1 F2 107.7(3) . . ?
F3 C1 S1 111.0(2) . . ?
F3 C1 F2 108.1(2) . . ?
F3 C1 F1 107.9(2) . . ?
C7 C6 H6 119.9 . . ?
C7 C6 C5 120.2(2) . . ?
C5 C6 H6 119.9 . . ?
F6 C2 S2 110.98(18) . . ?
F6 C2 F4 108.2(2) . . ?
F5 C2 S2 110.82(19) . . ?
F5 C2 F6 108.2(2) . . ?
F5 C2 F4 107.8(2) . . ?
F4 C2 S2 110.79(19) . . ?
C4 C5 C6 120.2(2) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pb1 P1 C3 C8 -19.9(2) . . . . ?
Pb1 P1 C3 C4 163.14(18) . . . . ?
Pb1 P2 C8 C3 17.1(2) . . . . ?
Pb1 P2 C8 C7 -164.19(18) . . . . ?
P1 C3 C4 C5 178.1(2) . . . . ?
P2 C8 C3 P1 1.9(3) . . . . ?
P2 C8 C3 C4 178.88(19) . . . . ?
P2 C8 C7 C6 -179.5(2) . . . . ?
O5 S2 O4 Pb1 8.85(18) . . . . ?
O5 S2 C2 F6 176.77(18) . . . . ?
O5 S2 C2 F5 -63.0(2) . . . . ?
O5 S2 C2 F4 56.6(2) . . . . ?
O1 S1 C1 F2 59.5(2) . . . . ?
O1 S1 C1 F1 -60.1(2) . . . . ?
O1 S1 C1 F3 179.5(2) . . . . ?
O4 S2 C2 F6 57.8(2) . . . . ?
O4 S2 C2 F5 178.04(19) . . . . ?
O4 S2 C2 F4 -62.4(2) . . . . ?
O3 S1 O1 Pb1 -87.8(3) . . . . ?
O3 S1 C1 F2 -58.5(2) . . . . ?
O3 S1 C1 F1 -178.2(2) . . . . ?
O3 S1 C1 F3 61.4(2) . . . . ?
O6 S2 O4 Pb1 -127.50(14) . . . . ?
O6 S2 C2 F6 -61.3(2) . . . . ?
O6 S2 C2 F5 58.9(2) . . . . ?
O6 S2 C2 F4 178.4(2) . . . . ?
O2 S1 O1 Pb1 48.4(3) . . . . ?
O2 S1 C1 F2 -179.9(2) . . . . ?
O2 S1 C1 F1 60.4(2) . . . . ?
O2 S1 C1 F3 -60.0(2) . . . . ?
C8 C3 C4 C5 1.0(4) . . . . ?
C8 C7 C6 C5 0.2(4) . . . . ?
C3 C8 C7 C6 -0.8(4) . . . . ?
C3 C4 C5 C6 -1.7(4) . . . . ?
C10 P2 C8 C3 140.1(2) . . . . ?
C10 P2 C8 C7 -41.2(2) . . . . ?
C11 P1 C3 C8 -145.8(2) . . . . ?
C11 P1 C3 C4 37.2(2) . . . . ?
C12 P1 C3 C8 104.0(2) . . . . ?
C12 P1 C3 C4 -73.0(2) . . . . ?
C7 C8 C3 P1 -176.80(19) . . . . ?
C7 C8 C3 C4 0.2(4) . . . . ?
C7 C6 C5 C4 1.0(4) . . . . ?
C9 P2 C8 C3 -109.3(2) . . . . ?
C9 P2 C8 C7 69.4(2) . . . . ?
C1 S1 O1 Pb1 160.8(2) . . . . ?
C2 S2 O4 Pb1 120.37(14) . . . . ?

_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
;
####################################################################### 
# 
# 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_[Pb(OTf)2(o-C6H4(AsMe2)2)]
_database_code_depnum_ccdc_archive 'CCDC 2216195'
loop_
_audit_author_name
_audit_author_address
'Robert Bannister'
;University of Southampton
United Kingdom
;
_audit_update_record             
;
2022-10-28 deposited with the CCDC.	2023-01-23 downloaded from the CCDC.
;
#krc124a_rb1a
_audit_creation_date             2022-10-05
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H16 As2 F6 O6 Pb S2'
_chemical_formula_sum            'C12 H16 As2 F6 O6 Pb S2'
_chemical_formula_weight         791.40
_chemical_melting_point          ?
_chemical_oxdiff_formula         PbAs2S2O6F6C12H16
_chemical_oxdiff_usercomment     'Pb + diars?'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As -0.9300 1.0051 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -4.0753 8.5060 '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                   10.58200(10)
_cell_length_b                   21.4899(2)
_cell_length_c                   9.72860(10)
_cell_angle_alpha                90
_cell_angle_beta                 95.1510(10)
_cell_angle_gamma                90
_cell_volume                     2203.41(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15788
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.1580
_cell_measurement_theta_min      4.6460
_shelx_estimated_absorpt_T_max   0.424
_shelx_estimated_absorpt_T_min   0.063
_exptl_absorpt_coefficient_mu    20.735
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43210
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.70a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    2.386
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            21504
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.556
_diffrn_reflns_theta_max         67.556
_diffrn_reflns_theta_min         4.673
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'hybrid pixel array detector'
_diffrn_detector_area_resol_mean 10
_diffrn_detector_dtime           0.000
_diffrn_detector_type            'Rigaku, HyPix 6000HE'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -89.00  77.00   0.50    0.50    --    0.00   0.00-180.00  332
  2  ω   -112.00 -75.00   0.50    0.50    --  -90.00  57.00  99.53   74
  3  ω    -64.00 -30.00   0.50    0.50    --  -90.00  30.00-150.00   68
  4  ω    -63.00  -2.00   0.50    0.50    --  -90.00  49.00  30.00  122
  5  ω   -177.00-128.00   0.50    0.50    --  -90.00  48.00 -74.50   98
  6  ω   -179.00 -70.00   0.50    0.50    --  -90.00  30.00-150.00  218
  7  ω    -69.00  -1.00   0.50    0.50    --  -90.00  55.00-154.04  136
  8  ω   -157.00-131.00   0.50    0.50    --  -90.00  39.00-180.00   52
  9  ω   -152.00 -99.00   0.50    0.50    --  -90.00  49.00  30.00  106
 10  ω   -179.00 -92.00   0.50    0.50    --  -90.00  57.00  32.56  174
 11  ω   -177.00-152.00   0.50    0.50    --  -90.00  58.00 -37.06   50
 12  ω   -115.00 -64.00   0.50    0.50    --  -90.00  58.00 -37.06  102
 13  ω    -40.00  -5.00   0.50    0.50    --  -90.00  58.00 -37.06   70
 14  ω   -120.00 -94.00   0.50    0.50    --  -90.00  55.00-154.04   52
 15  ω   -122.00 -30.00   0.50    0.50    --  -90.00  48.00 -74.50  184
 16  ω   -179.00-124.00   0.50    0.50    --  -90.00  20.00 -60.00  110
 17  ω    -78.00 -52.00   0.50    0.50    --  -90.00  20.00 -60.00   52
 18  ω    -47.00 -22.00   0.50    0.50    --  -90.00  57.00  99.53   50
 19  ω    -49.00 -23.00   0.50    0.50    --  -90.00  39.00-180.00   52
 20  ω   -105.00 -79.00   0.50    0.50    --  -90.00  39.00  30.00   52
 21  ω    -62.00 -36.00   0.50    0.50    --  -90.00  39.00  30.00   52
 22  ω   -178.00-140.00   0.50    0.50    --  -90.00  57.00  99.53   76
 23  ω   -178.00-153.00   0.50    0.50    --  -90.00  30.00 -30.00   50
 24  ω   -148.00-122.00   0.50    0.50    --  -90.00  39.00 -30.00   52
 25  ω   -137.00 -66.00   0.50    0.50    --  -90.00  49.00-120.00  142
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_details 'Rigaku, UG2 κ goniometer'
_diffrn_measurement_device_type  
'Rigaku 007HF diffractometer with HF Varimax confocal mirrors, an UG2 goniometer and HyPix 6000HE detector'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen loops'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1051566000
_diffrn_orient_matrix_UB_12      -0.0477449000
_diffrn_orient_matrix_UB_13      0.0415148000
_diffrn_orient_matrix_UB_21      -0.0981382000
_diffrn_orient_matrix_UB_22      -0.0425248000
_diffrn_orient_matrix_UB_23      0.0608447000
_diffrn_orient_matrix_UB_31      -0.0261776000
_diffrn_orient_matrix_UB_32      -0.0323837000
_diffrn_orient_matrix_UB_33      -0.1409141000
_diffrn_radiation_collimation    'HF Varimax focusing mirrors'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating anode'
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_target            Cu
_diffrn_source_type              'Rigaku 007 HF'
_diffrn_source_voltage           40.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3912
_reflns_number_total             3966
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.70a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.70a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.70a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.556
_refine_diff_density_min         -2.416
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         3966
_refine_ls_number_restraints     218
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0289
_refine_ls_restrained_S_all      1.048
_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)+(0.0247P)²+14.7498P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0675
_refine_ls_wR_factor_ref         0.0678
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 S2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Pb1, As1, As2, S1, S2, F6, F4, F1, F2, F3, F5, O1, O2, O3, O4, O5, O6, C00R,
 C1, H1A, H1B, H1C, C2, H2A, H2B, H2C, C3, C4, H4, C5, H5, C6, H6, C7, H7, C8,
 C9, H9A, H9B, H9C, C10, H10A, H10B, H10C, C11
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F1, F2, F3, C11
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7)
3.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C)
;
_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
Pb1 Pb 0.44085(2) 0.53120(2) 0.74408(2) 0.02697(8) Uani 1 1 d . . . . .
As1 As 0.36291(6) 0.64639(3) 0.61395(6) 0.02858(14) Uani 1 1 d . . . . .
As2 As 0.21168(5) 0.56844(2) 0.85931(5) 0.02252(12) Uani 1 1 d . . . . .
S1 S 0.28456(13) 0.45759(6) 0.46558(13) 0.0296(3) Uani 1 1 d . . . . .
S2 S 0.57899(12) 0.60825(6) 1.02985(13) 0.0284(3) Uani 1 1 d . . . . .
F6 F 0.2000(4) 0.34481(18) 0.4170(4) 0.0575(10) Uani 1 1 d . . . . .
F4 F 0.2026(4) 0.3729(2) 0.6281(4) 0.0584(11) Uani 1 1 d . . . . .
F1 F 0.8206(3) 0.6325(2) 1.0790(4) 0.0578(10) Uani 1 1 d . . . . .
F2 F 0.7496(4) 0.6435(2) 0.8710(4) 0.0619(10) Uani 1 1 d . . . . .
F3 F 0.7076(4) 0.71128(18) 1.0178(7) 0.0853(15) Uani 1 1 d . . . . .
F5 F 0.0602(3) 0.4090(2) 0.4801(4) 0.0547(10) Uani 1 1 d . . . . .
O1 O 0.2562(4) 0.50276(19) 0.5706(4) 0.0371(9) Uani 1 1 d . . . . .
O2 O 0.4113(4) 0.4327(2) 0.4897(4) 0.0396(9) Uani 1 1 d . . . . .
O3 O 0.2474(5) 0.4752(2) 0.3262(4) 0.0473(11) Uani 1 1 d . . . . .
O4 O 0.4886(4) 0.6276(2) 0.9211(5) 0.0510(12) Uani 1 1 d . . . . .
O5 O 0.6208(5) 0.5441(2) 1.0146(6) 0.0565(12) Uani 1 1 d . . . . .
O6 O 0.5517(4) 0.6232(3) 1.1661(4) 0.0554(13) Uani 1 1 d . . . . .
C00R C 0.1804(6) 0.3923(3) 0.4994(6) 0.0371(12) Uani 1 1 d . . . . .
C1 C 0.3132(7) 0.6448(3) 0.4171(6) 0.0490(16) Uani 1 1 d . . . . .
H1A H 0.387577 0.635758 0.367221 0.074 Uiso 1 1 calc R U . . .
H1B H 0.278060 0.685363 0.387779 0.074 Uiso 1 1 calc R U . . .
H1C H 0.248926 0.612473 0.396723 0.074 Uiso 1 1 calc R U . . .
C2 C 0.4809(6) 0.7148(3) 0.6326(9) 0.0522(18) Uani 1 1 d . . . . .
H2A H 0.496638 0.726156 0.730229 0.078 Uiso 1 1 calc R U . . .
H2B H 0.445240 0.750592 0.580140 0.078 Uiso 1 1 calc R U . . .
H2C H 0.560971 0.702448 0.597013 0.078 Uiso 1 1 calc R U . . .
C3 C 0.2132(5) 0.6811(2) 0.6887(5) 0.0259(10) Uani 1 1 d . . . . .
C4 C 0.1663(5) 0.7389(2) 0.6422(6) 0.0332(12) Uani 1 1 d . . . . .
H4 H 0.207402 0.760752 0.573960 0.040 Uiso 1 1 calc R U . . .
C5 C 0.0612(6) 0.7645(3) 0.6941(6) 0.0361(12) Uani 1 1 d . . . . .
H5 H 0.030627 0.803963 0.662179 0.043 Uiso 1 1 calc R U . . .
C6 C 0.0001(5) 0.7328(3) 0.7926(6) 0.0339(12) Uani 1 1 d . . . . .
H6 H -0.072500 0.750456 0.828349 0.041 Uiso 1 1 calc R U . . .
C7 C 0.0447(5) 0.6753(2) 0.8392(6) 0.0304(11) Uani 1 1 d . . . . .
H7 H 0.001975 0.653432 0.906212 0.036 Uiso 1 1 calc R U . . .
C8 C 0.1519(5) 0.6492(2) 0.7884(5) 0.0244(10) Uani 1 1 d . . . . .
C9 C 0.2156(5) 0.5800(3) 1.0576(5) 0.0305(11) Uani 1 1 d . . . . .
H9A H 0.234544 0.540221 1.104177 0.046 Uiso 1 1 calc R U . . .
H9B H 0.132808 0.595174 1.080918 0.046 Uiso 1 1 calc R U . . .
H9C H 0.281258 0.610433 1.087659 0.046 Uiso 1 1 calc R U . . .
C10 C 0.0628(5) 0.5165(3) 0.8206(6) 0.0320(12) Uani 1 1 d . . . . .
H10A H 0.050813 0.507688 0.721449 0.048 Uiso 1 1 calc R U . . .
H10B H -0.012027 0.538283 0.848945 0.048 Uiso 1 1 calc R U . . .
H10C H 0.074284 0.477364 0.871816 0.048 Uiso 1 1 calc R U . . .
C11 C 0.7205(5) 0.6525(3) 1.0004(6) 0.0337(9) 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
Pb1 As1 2.8675(6) . ?
Pb1 As2 2.8752(6) . ?
Pb1 O1 2.539(4) . ?
Pb1 O2 2.976(4) 3_666 ?
Pb1 O4 2.712(5) . ?
Pb1 O5 2.972(5) 3_667 ?
As1 C1 1.941(6) . ?
As1 C2 1.927(6) . ?
As1 C3 1.950(5) . ?
As2 C8 1.951(5) . ?
As2 C9 1.941(5) . ?
As2 C10 1.940(5) . ?
S1 O1 1.460(4) . ?
S1 O2 1.444(4) . ?
S1 O3 1.429(4) . ?
S1 C00R 1.832(6) . ?
S2 O4 1.423(4) . ?
S2 O5 1.459(5) . ?
S2 O6 1.419(5) . ?
S2 C11 1.819(6) . ?
F6 C00R 1.326(7) . ?
F4 C00R 1.320(7) . ?
F1 C11 1.321(7) . ?
F2 C11 1.337(7) . ?
F3 C11 1.282(7) . ?
F5 C00R 1.319(7) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.398(7) . ?
C3 C8 1.395(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.377(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.385(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.395(7) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 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 Pb1 As2 73.298(16) . . ?
As1 Pb1 O2 65.66(8) . 3_666 ?
As1 Pb1 O5 138.07(10) . 3_667 ?
As2 Pb1 O2 138.15(8) . 3_666 ?
As2 Pb1 O5 65.84(10) . 3_667 ?
O1 Pb1 As1 74.97(10) . . ?
O1 Pb1 As2 72.57(9) . . ?
O1 Pb1 O2 88.90(12) . 3_666 ?
O1 Pb1 O4 133.97(13) . . ?
O1 Pb1 O5 100.56(14) . 3_667 ?
O4 Pb1 As1 69.56(9) . . ?
O4 Pb1 As2 69.85(10) . . ?
O4 Pb1 O2 101.85(12) . 3_666 ?
O4 Pb1 O5 87.48(13) . 3_667 ?
O5 Pb1 O2 155.96(13) 3_667 3_666 ?
C1 As1 Pb1 117.5(2) . . ?
C1 As1 C3 102.6(3) . . ?
C2 As1 Pb1 117.3(2) . . ?
C2 As1 C1 102.8(3) . . ?
C2 As1 C3 102.4(3) . . ?
C3 As1 Pb1 112.11(15) . . ?
C8 As2 Pb1 111.58(15) . . ?
C9 As2 Pb1 118.66(17) . . ?
C9 As2 C8 102.4(2) . . ?
C10 As2 Pb1 117.58(17) . . ?
C10 As2 C8 102.2(2) . . ?
C10 As2 C9 102.2(2) . . ?
O1 S1 C00R 102.6(3) . . ?
O2 S1 O1 112.3(2) . . ?
O2 S1 C00R 104.6(3) . . ?
O3 S1 O1 115.6(3) . . ?
O3 S1 O2 115.2(3) . . ?
O3 S1 C00R 104.8(3) . . ?
O4 S2 O5 113.0(3) . . ?
O4 S2 C11 103.8(3) . . ?
O5 S2 C11 102.5(3) . . ?
O6 S2 O4 116.7(3) . . ?
O6 S2 O5 113.4(3) . . ?
O6 S2 C11 105.5(3) . . ?
S1 O1 Pb1 115.5(2) . . ?
S2 O4 Pb1 108.9(3) . . ?
F6 C00R S1 110.6(4) . . ?
F4 C00R S1 110.7(4) . . ?
F4 C00R F6 107.9(5) . . ?
F5 C00R S1 110.8(4) . . ?
F5 C00R F6 108.9(5) . . ?
F5 C00R F4 107.9(5) . . ?
As1 C1 H1A 109.5 . . ?
As1 C1 H1B 109.5 . . ?
As1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
As1 C2 H2A 109.5 . . ?
As1 C2 H2B 109.5 . . ?
As1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 As1 119.7(4) . . ?
C8 C3 As1 121.0(4) . . ?
C8 C3 C4 119.2(5) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.8(5) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.1(5) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 120.0(5) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 119.8 . . ?
C6 C7 C8 120.5(5) . . ?
C8 C7 H7 119.8 . . ?
C3 C8 As2 121.8(4) . . ?
C3 C8 C7 119.5(5) . . ?
C7 C8 As2 118.7(4) . . ?
As2 C9 H9A 109.5 . . ?
As2 C9 H9B 109.5 . . ?
As2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
As2 C10 H10A 109.5 . . ?
As2 C10 H10B 109.5 . . ?
As2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
F1 C11 S2 111.5(4) . . ?
F1 C11 F2 104.9(5) . . ?
F2 C11 S2 109.5(4) . . ?
F3 C11 S2 113.3(4) . . ?
F3 C11 F1 109.5(5) . . ?
F3 C11 F2 107.7(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
As1 C3 C4 C5 -179.6(4) . . . . ?
As1 C3 C8 As2 0.1(6) . . . . ?
As1 C3 C8 C7 -179.7(4) . . . . ?
O1 S1 C00R F6 -176.2(4) . . . . ?
O1 S1 C00R F4 -56.7(5) . . . . ?
O1 S1 C00R F5 63.0(4) . . . . ?
O2 S1 O1 Pb1 6.0(3) . . . . ?
O2 S1 C00R F6 -58.8(5) . . . . ?
O2 S1 C00R F4 60.7(5) . . . . ?
O2 S1 C00R F5 -179.7(4) . . . . ?
O3 S1 O1 Pb1 -128.9(3) . . . . ?
O3 S1 C00R F6 62.7(5) . . . . ?
O3 S1 C00R F4 -177.8(5) . . . . ?
O3 S1 C00R F5 -58.1(5) . . . . ?
O4 S2 C11 F1 -169.4(4) . . . . ?
O4 S2 C11 F2 -53.7(5) . . . . ?
O4 S2 C11 F3 66.5(6) . . . . ?
O5 S2 O4 Pb1 0.9(3) . . . . ?
O5 S2 C11 F1 -51.7(5) . . . . ?
O5 S2 C11 F2 64.0(5) . . . . ?
O5 S2 C11 F3 -175.8(5) . . . . ?
O6 S2 O4 Pb1 -133.2(3) . . . . ?
O6 S2 C11 F1 67.3(5) . . . . ?
O6 S2 C11 F2 -177.0(4) . . . . ?
O6 S2 C11 F3 -56.8(6) . . . . ?
C00R S1 O1 Pb1 117.8(3) . . . . ?
C3 C4 C5 C6 -0.5(9) . . . . ?
C4 C3 C8 As2 -179.8(4) . . . . ?
C4 C3 C8 C7 0.4(8) . . . . ?
C4 C5 C6 C7 0.1(9) . . . . ?
C5 C6 C7 C8 0.6(8) . . . . ?
C6 C7 C8 As2 179.3(4) . . . . ?
C6 C7 C8 C3 -0.8(8) . . . . ?
C8 C3 C4 C5 0.3(8) . . . . ?
C11 S2 O4 Pb1 111.2(2) . . . . ?

_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 1.992
_oxdiff_exptl_absorpt_empirical_full_min 0.684
####################################################################### 
# 
# 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_[Sn(OTf)2(o-C6H4(PMe2)2)]
_database_code_depnum_ccdc_archive 'CCDC 2216190'
loop_
_audit_author_name
_audit_author_address
'Robert Bannister'
;University of Southampton
United Kingdom
;
_audit_update_record             
;
2022-10-28 deposited with the CCDC.	2023-01-23 downloaded from the CCDC.
;
#krc107b_rb2a
_audit_creation_date             2022-10-05
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H48 F18 O18 P6 S6 Sn3, 5[C4H10O]'
_chemical_formula_sum            'C56 H98 F18 O23 P6 S6 Sn3'
_chemical_formula_weight         2215.59
_chemical_melting_point          ?
_chemical_oxdiff_formula         SnS2F6O6P2C10H14
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'
F F 0.0171 0.0103 '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'
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      orthorhombic
_space_group_IT_number           52
_space_group_name_H-M_alt        'P n n a'
_space_group_name_Hall           '-P 2a 2bc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-x, y-1/2, z-1/2'

_cell_length_a                   16.2539(3)
_cell_length_b                   24.0871(5)
_cell_length_c                   20.0157(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7836.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16993
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.8170
_cell_measurement_theta_min      1.6330
_shelx_estimated_absorpt_T_max   0.912
_shelx_estimated_absorpt_T_min   0.888
_exptl_absorpt_coefficient_mu    1.346
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84467
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.70a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.878
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4464
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0774
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            74108
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.698
_diffrn_reflns_theta_min         2.506
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'hybrid pixel array detector'
_diffrn_detector_area_resol_mean 10
_diffrn_detector_dtime           0.000
_diffrn_detector_type            'Rigaku, HyPix 6000HE'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -21.00  64.00   0.50   25.00    --  -18.50  42.00 -48.00  170
  2  ω    -66.00   1.00   0.50   25.00    --  -18.50 107.00 170.00  134
  3  ω     22.00  64.00   0.50   25.00    --  -18.50  19.00-150.00   84
  4  ω     22.00  64.00   0.50   25.00    --  -18.50  19.00-120.00   84
  5  ω    -18.00  54.00   0.50   25.00    --   21.15 -77.00  90.00  144
  6  ω      0.00  65.00   0.50   25.00    --   21.15 -99.00 150.00  130
  7  ω     -6.00  19.00   0.50   25.00    --   21.15  57.00  30.00   50
  8  ω     -6.00  62.00   0.50   25.00    --   21.15  57.00 -90.00  136
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_details 'Rigaku, UG2 κ goniometer'
_diffrn_measurement_device_type  
'Rigaku FRE+ diffractometer with Arc)Sec VHF Varimax confocal mirrors, a UG2 goniometer and HyPix 6000HE detector'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroLoop'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0221645000
_diffrn_orient_matrix_UB_12      -0.0088831000
_diffrn_orient_matrix_UB_13      -0.0286054000
_diffrn_orient_matrix_UB_21      0.0360162000
_diffrn_orient_matrix_UB_22      -0.0129497000
_diffrn_orient_matrix_UB_23      -0.0125362000
_diffrn_orient_matrix_UB_31      -0.0108033000
_diffrn_orient_matrix_UB_32      -0.0249310000
_diffrn_orient_matrix_UB_33      0.0166855000
_diffrn_radiation_collimation    0.2
_diffrn_radiation_monochromator  'Confocal mirrors, Arc)Sec VHF Varimax'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku FRE+'
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6761
_reflns_number_total             10118
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.70a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.70a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.70a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.738
_refine_diff_density_min         -0.792
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         10118
_refine_ls_number_restraints     468
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0602
_refine_ls_restrained_S_all      1.041
_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)+(0.0772P)²+22.5651P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1519
_refine_ls_wR_factor_ref         0.1674
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C15 \\sim C15 \\sim C16 \\sim C16 \\sim H16 \\sim H16 \\sim C17 \\sim C17 \\sim
C18 \\sim C18 \\sim C19 \\sim C19 \\sim C20 \\sim C20: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.01 within 2A
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F7, F8, C21, F9
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Sof(S2A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=Sof(O5A)=Sof(O6A)=Sof(C12A)=1-FVAR(1)
 Sof(S2)=Sof(F4)=Sof(F5)=Sof(F6)=Sof(O5)=Sof(O6)=Sof(C12)=FVAR(1)
 Fixed Sof: C15(0.5) C16(0.5) H16(0.5) C17(0.5) H17(0.5) C18(0.5) H18(0.5)
 C19(0.5) H19(0.5) C20(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C16(H16), C17(H17), C18(H18), C19(H19)
5.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C)
;
_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 0.54710(2) 0.66924(2) 0.69965(2) 0.03077(11) Uani 1 1 d . . . . .
S1 S 0.40985(11) 0.67949(7) 0.82897(8) 0.0498(4) Uani 1 1 d . . . . .
P1 P 0.42120(9) 0.64249(6) 0.62005(7) 0.0344(3) Uani 1 1 d . . . . .
P2 P 0.55397(10) 0.55877(6) 0.69157(8) 0.0407(3) Uani 1 1 d . . . . .
F1 F 0.3943(5) 0.5910(2) 0.9009(3) 0.130(3) Uani 1 1 d . . . . .
F2 F 0.4061(6) 0.6664(2) 0.9572(2) 0.136(3) Uani 1 1 d . . . . .
F3 F 0.5130(5) 0.6304(3) 0.9102(3) 0.121(2) Uani 1 1 d . . . . .
O1 O 0.4453(2) 0.64405(18) 0.7769(2) 0.0448(9) Uani 1 1 d . . . . .
O2 O 0.3230(3) 0.6836(3) 0.8263(3) 0.096(2) Uani 1 1 d . . . . .
O3 O 0.4535(3) 0.72987(19) 0.8386(3) 0.0640(14) Uani 1 1 d . . . . .
O4 O 0.6060(2) 0.64856(18) 0.5855(2) 0.0454(10) Uani 1 1 d . . . . .
C1 C 0.4225(4) 0.6763(3) 0.5399(3) 0.0483(15) Uani 1 1 d . . . . .
H1A H 0.421750 0.716641 0.546184 0.072 Uiso 1 1 calc R U . . .
H1B H 0.374081 0.664976 0.514112 0.072 Uiso 1 1 calc R U . . .
H1C H 0.472516 0.665690 0.515631 0.072 Uiso 1 1 calc R U . . .
C2 C 0.3200(3) 0.6569(3) 0.6514(4) 0.0510(16) Uani 1 1 d . . . . .
H2A H 0.310250 0.634808 0.691822 0.076 Uiso 1 1 calc R U . . .
H2B H 0.279097 0.647173 0.617450 0.076 Uiso 1 1 calc R U . . .
H2C H 0.315529 0.696424 0.662222 0.076 Uiso 1 1 calc R U . . .
C3 C 0.4222(4) 0.5686(2) 0.6010(3) 0.0424(13) Uani 1 1 d . . . . .
C4 C 0.3659(4) 0.5471(3) 0.5553(4) 0.0558(17) Uani 1 1 d . . . . .
H4 H 0.327059 0.570975 0.534558 0.067 Uiso 1 1 calc R U . . .
C5 C 0.3664(5) 0.4911(3) 0.5399(4) 0.072(2) Uani 1 1 d . . . . .
H5 H 0.327941 0.476806 0.508580 0.086 Uiso 1 1 calc R U . . .
C6 C 0.4212(6) 0.4567(4) 0.5692(5) 0.093(3) Uani 1 1 d . . . . .
H6 H 0.422050 0.418458 0.557552 0.111 Uiso 1 1 calc R U . . .
C7 C 0.4759(6) 0.4769(3) 0.6158(5) 0.087(3) Uani 1 1 d . . . . .
H7 H 0.512349 0.451982 0.637607 0.105 Uiso 1 1 calc R U . . .
C8 C 0.4786(4) 0.5331(3) 0.6314(4) 0.0544(17) Uani 1 1 d . . . . .
C9 C 0.6504(4) 0.5312(3) 0.6613(3) 0.0487(15) Uani 1 1 d . . . . .
H9A H 0.664273 0.548859 0.618608 0.073 Uiso 1 1 calc R U . . .
H9B H 0.645325 0.491053 0.654894 0.073 Uiso 1 1 calc R U . . .
H9C H 0.693899 0.538895 0.693908 0.073 Uiso 1 1 calc R U . . .
C10 C 0.5334(4) 0.5233(3) 0.7687(4) 0.0549(17) Uani 1 1 d . . . . .
H10A H 0.575630 0.533062 0.801595 0.082 Uiso 1 1 calc R U . . .
H10B H 0.534259 0.483089 0.761007 0.082 Uiso 1 1 calc R U . . .
H10C H 0.479211 0.534285 0.785473 0.082 Uiso 1 1 calc R U . . .
C11 C 0.4347(8) 0.6387(4) 0.9045(4) 0.084(2) Uani 1 1 d . . . . .
S2 S 0.68808(11) 0.66729(8) 0.56422(9) 0.0387(6) Uani 0.809(5) 1 d . . P A 1
F4 F 0.6219(5) 0.6981(4) 0.4519(3) 0.095(3) Uani 0.809(5) 1 d . . P A 1
F5 F 0.7301(4) 0.7463(3) 0.4807(3) 0.069(2) Uani 0.809(5) 1 d . . P A 1
F6 F 0.6139(7) 0.7592(4) 0.5285(5) 0.086(3) Uani 0.809(5) 1 d . . P A 1
O5 O 0.7339(6) 0.6275(4) 0.5269(5) 0.060(2) Uani 0.809(5) 1 d . . P A 1
O6 O 0.7332(4) 0.6955(3) 0.6152(3) 0.0591(17) Uani 0.809(5) 1 d . . P A 1
C12 C 0.6628(5) 0.7216(4) 0.5050(5) 0.0549(19) Uani 0.809(5) 1 d . . P A 1
S2A S 0.6476(5) 0.6706(3) 0.5257(4) 0.041(3) Uani 0.191(5) 1 d . . P A 2
F4A F 0.7019(19) 0.7477(12) 0.6014(12) 0.091(8) Uani 0.191(5) 1 d . . P A 2
F5A F 0.712(2) 0.7668(13) 0.5017(17) 0.071(8) Uani 0.191(5) 1 d . . P A 2
F6A F 0.607(3) 0.7682(15) 0.554(2) 0.088(10) Uani 0.191(5) 1 d . . P A 2
O5A O 0.598(3) 0.6746(15) 0.4668(19) 0.075(10) Uani 0.191(5) 1 d . . P A 2
O6A O 0.723(3) 0.6441(16) 0.514(3) 0.065(10) Uani 0.191(5) 1 d . . P A 2
C12A C 0.667(3) 0.7432(16) 0.544(2) 0.056(6) Uani 0.191(5) 1 d . . P A 2
Sn2 Sn 0.77354(3) 0.750000 0.750000 0.04891(18) Uani 1 2 d S T P A .
S3 S 0.76993(11) 0.61278(7) 0.79907(10) 0.0580(5) Uani 1 1 d . . . . .
P3 P 0.90270(12) 0.72586(11) 0.67365(10) 0.0735(7) Uani 1 1 d . . . . .
F7 F 0.7360(5) 0.6439(3) 0.9208(3) 0.1161(19) Uani 1 1 d . . . . .
F8 F 0.8380(5) 0.5890(3) 0.9141(4) 0.155(3) Uani 1 1 d . . . . .
F9 F 0.7133(5) 0.5575(3) 0.9015(4) 0.144(3) Uani 1 1 d . . . . .
O7 O 0.8209(3) 0.66344(19) 0.7956(3) 0.0597(13) Uani 1 1 d . . . . .
O8 O 0.6864(3) 0.62178(18) 0.7798(2) 0.0506(11) Uani 1 1 d . . . . .
O9 O 0.8079(4) 0.5647(2) 0.7727(4) 0.101(2) Uani 1 1 d . . . . .
C13 C 0.9108(5) 0.7651(4) 0.5979(5) 0.082(3) Uani 1 1 d . . . . .
H13A H 0.962651 0.755962 0.575484 0.122 Uiso 1 1 calc R U . . .
H13B H 0.909558 0.804796 0.608350 0.122 Uiso 1 1 calc R U . . .
H13C H 0.864570 0.755850 0.568494 0.122 Uiso 1 1 calc R U . . .
C14 C 0.9129(7) 0.6546(4) 0.6488(4) 0.099(3) Uani 1 1 d . . . . .
H14A H 0.864503 0.643566 0.622707 0.148 Uiso 1 1 calc R U . . .
H14B H 0.917144 0.631098 0.688587 0.148 Uiso 1 1 calc R U . . .
H14C H 0.962453 0.650227 0.621438 0.148 Uiso 1 1 calc R U . . .
C21 C 0.7634(8) 0.6001(4) 0.8903(5) 0.103(2) Uani 1 1 d . . . . .
C15 C 0.9964(13) 0.7617(14) 0.7043(12) 0.122(5) Uani 0.5 1 d . U P B -1
C16 C 1.0703(13) 0.7599(13) 0.6650(14) 0.131(4) Uani 0.5 1 d . U P B -1
H16 H 1.071358 0.744308 0.621461 0.157 Uiso 0.5 1 calc R U P B -1
C17 C 1.1388(13) 0.7821(14) 0.6940(13) 0.140(5) Uani 0.5 1 d . U P B -1
H17 H 1.186799 0.786086 0.667318 0.168 Uiso 0.5 1 calc R U P B -1
C18 C 1.1424(12) 0.7985(14) 0.7582(13) 0.143(5) Uani 0.5 1 d . U P B -1
H18 H 1.192892 0.811758 0.775951 0.172 Uiso 0.5 1 calc R U P B -1
C19 C 1.0698(12) 0.7963(15) 0.8007(12) 0.135(5) Uani 0.5 1 d . U P B -1
H19 H 1.073660 0.806726 0.846380 0.162 Uiso 0.5 1 calc R U P B -1
C20 C 0.9930(12) 0.7786(13) 0.7738(13) 0.124(5) Uani 0.5 1 d . U P B -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 P1 2.6723(14) . ?
Sn1 P2 2.6682(15) . ?
Sn1 O1 2.345(4) . ?
Sn1 O3 2.968(5) 4_566 ?
Sn1 O4 2.527(4) . ?
Sn1 O8 3.002(4) . ?
S1 O1 1.465(4) . ?
S1 O2 1.417(6) . ?
S1 O3 1.419(5) . ?
S1 C11 1.848(9) . ?
P1 C1 1.800(6) . ?
P1 C2 1.794(6) . ?
P1 C3 1.820(6) . ?
P2 C8 1.826(7) . ?
P2 C9 1.806(6) . ?
P2 C10 1.795(7) . ?
F1 C11 1.327(10) . ?
F2 C11 1.331(10) . ?
F3 C11 1.293(12) . ?
O4 S2 1.471(4) . ?
O4 S2A 1.473(9) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.394(8) . ?
C3 C8 1.394(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.351(11) . ?
C6 H6 0.9500 . ?
C6 C7 1.377(11) . ?
C7 H7 0.9500 . ?
C7 C8 1.390(9) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
S2 O5 1.425(10) . ?
S2 O6 1.430(6) . ?
S2 C12 1.812(9) . ?
F4 C12 1.374(12) . ?
F5 C12 1.336(10) . ?
F6 C12 1.295(12) . ?
O6 Sn2 3.070(5) 4_566 ?
O6 Sn2 3.070(5) . ?
S2A O5A 1.43(3) . ?
S2A O6A 1.41(5) . ?
S2A C12A 1.81(4) . ?
F4A C12A 1.29(5) . ?
F5A C12A 1.25(5) . ?
F6A C12A 1.16(6) . ?
Sn2 Sn2 0.0000(11) 4_566 ?
Sn2 P3 2.6609(19) . ?
Sn2 P3 2.6609(19) 4_566 ?
Sn2 O7 2.403(5) . ?
Sn2 O7 2.403(5) 4_566 ?
S3 O7 1.476(5) . ?
S3 O8 1.427(4) . ?
S3 O9 1.414(5) . ?
S3 C21 1.855(10) . ?
P3 C13 1.791(10) . ?
P3 C14 1.795(9) . ?
P3 C15 1.855(19) . ?
F7 C21 1.296(12) . ?
F8 C21 1.330(12) . ?
F9 C21 1.330(12) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.44(3) . ?
C15 C20 1.45(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.36(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.35(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.46(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.42(2) . ?

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
P1 Sn1 O3 69.57(10) . 4_566 ?
P1 Sn1 O8 143.58(9) . . ?
P2 Sn1 P1 75.85(5) . . ?
P2 Sn1 O3 145.33(10) . 4_566 ?
P2 Sn1 O8 67.73(9) . . ?
O1 Sn1 P1 77.90(11) . . ?
O1 Sn1 P2 79.14(11) . . ?
O1 Sn1 O3 91.17(15) . 4_566 ?
O1 Sn1 O4 144.36(14) . . ?
O1 Sn1 O8 94.68(14) . . ?
O3 Sn1 O8 146.79(12) 4_566 . ?
O4 Sn1 P1 72.74(9) . . ?
O4 Sn1 P2 74.50(11) . . ?
O4 Sn1 O3 97.01(15) . 4_566 ?
O4 Sn1 O8 97.03(14) . . ?
O1 S1 C11 100.7(4) . . ?
O2 S1 O1 113.9(3) . . ?
O2 S1 O3 116.4(4) . . ?
O2 S1 C11 106.6(5) . . ?
O3 S1 O1 113.5(3) . . ?
O3 S1 C11 103.5(4) . . ?
C1 P1 Sn1 114.4(2) . . ?
C1 P1 C3 104.8(3) . . ?
C2 P1 Sn1 116.5(2) . . ?
C2 P1 C1 103.7(3) . . ?
C2 P1 C3 105.6(3) . . ?
C3 P1 Sn1 110.73(19) . . ?
C8 P2 Sn1 110.5(2) . . ?
C9 P2 Sn1 115.0(2) . . ?
C9 P2 C8 103.7(3) . . ?
C10 P2 Sn1 114.5(2) . . ?
C10 P2 C8 106.3(3) . . ?
C10 P2 C9 106.0(3) . . ?
S1 O1 Sn1 126.6(3) . . ?
S2 O4 Sn1 123.0(2) . . ?
S2A O4 Sn1 146.9(4) . . ?
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 . . ?
C4 C3 P1 119.7(5) . . ?
C4 C3 C8 119.3(6) . . ?
C8 C3 P1 121.0(4) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.4(7) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.4(7) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.2(7) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 H7 119.4 . . ?
C6 C7 C8 121.1(8) . . ?
C8 C7 H7 119.4 . . ?
C3 C8 P2 121.4(4) . . ?
C7 C8 P2 120.0(5) . . ?
C7 C8 C3 118.6(6) . . ?
P2 C9 H9A 109.5 . . ?
P2 C9 H9B 109.5 . . ?
P2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
P2 C10 H10A 109.5 . . ?
P2 C10 H10B 109.5 . . ?
P2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
F1 C11 S1 107.9(7) . . ?
F1 C11 F2 107.7(8) . . ?
F2 C11 S1 107.8(7) . . ?
F3 C11 S1 111.7(6) . . ?
F3 C11 F1 111.0(9) . . ?
F3 C11 F2 110.6(9) . . ?
O4 S2 C12 101.8(3) . . ?
O5 S2 O4 114.8(5) . . ?
O5 S2 O6 115.2(5) . . ?
O5 S2 C12 105.1(5) . . ?
O6 S2 O4 113.9(3) . . ?
O6 S2 C12 103.9(4) . . ?
S2 O6 Sn2 160.1(3) . . ?
S2 O6 Sn2 160.1(3) . 4_566 ?
Sn2 O6 Sn2 0.0 4_566 . ?
F4 C12 S2 108.6(7) . . ?
F5 C12 S2 112.0(6) . . ?
F5 C12 F4 107.4(8) . . ?
F6 C12 S2 114.0(7) . . ?
F6 C12 F4 105.7(10) . . ?
F6 C12 F5 108.8(9) . . ?
O4 S2A C12A 105.3(12) . . ?
O5A S2A O4 115.8(19) . . ?
O5A S2A C12A 101(2) . . ?
O6A S2A O4 111.8(19) . . ?
O6A S2A O5A 113(3) . . ?
O6A S2A C12A 109(3) . . ?
F4A C12A S2A 110(3) . . ?
F5A C12A S2A 114(3) . . ?
F5A C12A F4A 108(4) . . ?
F6A C12A S2A 113(4) . . ?
F6A C12A F4A 100(4) . . ?
F6A C12A F5A 112(4) . . ?
Sn2 Sn2 O6 0(10) 4_566 . ?
Sn2 Sn2 P3 0(10) 4_566 4_566 ?
Sn2 Sn2 P3 0(10) 4_566 . ?
Sn2 Sn2 O7 0(10) 4_566 4_566 ?
Sn2 Sn2 O7 0(10) 4_566 . ?
P3 Sn2 O6 64.56(12) . . ?
P3 Sn2 O6 140.02(13) 4_566 . ?
P3 Sn2 P3 75.83(8) 4_566 . ?
O7 Sn2 O6 96.03(16) 4_566 . ?
O7 Sn2 O6 91.81(17) . . ?
O7 Sn2 P3 73.66(12) 4_566 . ?
O7 Sn2 P3 77.06(14) 4_566 4_566 ?
O7 Sn2 P3 73.66(12) . 4_566 ?
O7 Sn2 P3 77.06(14) . . ?
O7 Sn2 O7 142.6(2) . 4_566 ?
O7 S3 C21 102.3(4) . . ?
O8 S3 O7 113.3(3) . . ?
O8 S3 C21 103.7(5) . . ?
O9 S3 O7 114.5(4) . . ?
O9 S3 O8 116.0(3) . . ?
O9 S3 C21 105.0(5) . . ?
Sn2 P3 Sn2 0.000(15) 4_566 . ?
C13 P3 Sn2 115.4(3) . . ?
C13 P3 Sn2 115.4(3) . 4_566 ?
C13 P3 C14 105.2(4) . . ?
C13 P3 C15 88.5(10) . . ?
C14 P3 Sn2 116.2(4) . 4_566 ?
C14 P3 Sn2 116.2(4) . . ?
C14 P3 C15 117.5(11) . . ?
C15 P3 Sn2 110.9(8) . 4_566 ?
C15 P3 Sn2 110.9(8) . . ?
Sn2 O7 Sn2 0.00(3) 4_566 . ?
S3 O7 Sn2 123.7(3) . 4_566 ?
S3 O7 Sn2 123.7(3) . . ?
S3 O8 Sn1 156.9(3) . . ?
P3 C13 H13A 109.5 . . ?
P3 C13 H13B 109.5 . . ?
P3 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
P3 C14 H14A 109.5 . . ?
P3 C14 H14B 109.5 . . ?
P3 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
F7 C21 S3 110.5(6) . . ?
F7 C21 F8 108.0(8) . . ?
F7 C21 F9 109.8(11) . . ?
F8 C21 S3 109.5(9) . . ?
F8 C21 F9 110.0(8) . . ?
F9 C21 S3 109.1(7) . . ?
C16 C15 P3 119.4(18) . . ?
C16 C15 C20 124.4(19) . . ?
C20 C15 P3 114.6(17) . . ?
C15 C16 H16 122.0 . . ?
C17 C16 C15 116(2) . . ?
C17 C16 H16 122.0 . . ?
C16 C17 H17 118.1 . . ?
C18 C17 C16 124(2) . . ?
C18 C17 H17 118.1 . . ?
C17 C18 H18 119.6 . . ?
C17 C18 C19 120.9(18) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120(2) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C15 114(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sn1 P1 C3 C4 -174.2(5) . . . . ?
Sn1 P1 C3 C8 5.6(6) . . . . ?
Sn1 P2 C8 C3 -5.6(7) . . . . ?
Sn1 P2 C8 C7 175.2(7) . . . . ?
Sn1 O4 S2 O5 139.1(5) . . . . ?
Sn1 O4 S2 O6 3.3(5) . . . . ?
Sn1 O4 S2 C12 -107.9(4) . . . . ?
Sn1 O4 S2A O5A -108(2) . . . . ?
Sn1 O4 S2A O6A 121(3) . . . . ?
Sn1 O4 S2A C12A 3(2) . . . . ?
P1 C3 C4 C5 179.4(6) . . . . ?
P1 C3 C8 P2 0.0(9) . . . . ?
P1 C3 C8 C7 179.1(7) . . . . ?
O1 S1 C11 F1 -64.2(8) . . . . ?
O1 S1 C11 F2 179.7(7) . . . . ?
O1 S1 C11 F3 58.0(7) . . . . ?
O2 S1 O1 Sn1 124.8(4) . . . . ?
O2 S1 C11 F1 54.9(8) . . . . ?
O2 S1 C11 F2 -61.1(8) . . . . ?
O2 S1 C11 F3 177.2(6) . . . . ?
O3 S1 O1 Sn1 -11.5(4) . . . . ?
O3 S1 C11 F1 178.2(7) . . . . ?
O3 S1 C11 F2 62.2(8) . . . . ?
O3 S1 C11 F3 -59.5(7) . . . . ?
O4 S2 O6 Sn2 -4.2(14) . . . . ?
O4 S2 O6 Sn2 -4.2(14) . . . 4_566 ?
O4 S2 C12 F4 -64.0(7) . . . . ?
O4 S2 C12 F5 177.6(7) . . . . ?
O4 S2 C12 F6 53.6(9) . . . . ?
O4 S2A C12A F4A 50(3) . . . . ?
O4 S2A C12A F5A 171(4) . . . . ?
O4 S2A C12A F6A -60(4) . . . . ?
C1 P1 C3 C4 -50.3(6) . . . . ?
C1 P1 C3 C8 129.5(6) . . . . ?
C2 P1 C3 C4 58.8(6) . . . . ?
C2 P1 C3 C8 -121.3(6) . . . . ?
C3 C4 C5 C6 0.2(14) . . . . ?
C4 C3 C8 P2 179.8(6) . . . . ?
C4 C3 C8 C7 -1.0(12) . . . . ?
C4 C5 C6 C7 1.5(16) . . . . ?
C5 C6 C7 C8 -3.0(17) . . . . ?
C6 C7 C8 P2 -178.1(9) . . . . ?
C6 C7 C8 C3 2.8(15) . . . . ?
C8 C3 C4 C5 -0.4(11) . . . . ?
C9 P2 C8 C3 -129.4(6) . . . . ?
C9 P2 C8 C7 51.5(8) . . . . ?
C10 P2 C8 C3 119.2(6) . . . . ?
C10 P2 C8 C7 -60.0(8) . . . . ?
C11 S1 O1 Sn1 -121.5(4) . . . . ?
O5 S2 O6 Sn2 -139.9(12) . . . 4_566 ?
O5 S2 O6 Sn2 -139.9(12) . . . . ?
O5 S2 C12 F4 56.0(8) . . . . ?
O5 S2 C12 F5 -62.4(9) . . . . ?
O5 S2 C12 F6 173.5(9) . . . . ?
O6 S2 C12 F4 177.5(6) . . . . ?
O6 S2 C12 F5 59.1(8) . . . . ?
O6 S2 C12 F6 -65.0(9) . . . . ?
C12 S2 O6 Sn2 105.7(12) . . . 4_566 ?
C12 S2 O6 Sn2 105.7(12) . . . . ?
O5A S2A C12A F4A 171(3) . . . . ?
O5A S2A C12A F5A -68(5) . . . . ?
O5A S2A C12A F6A 61(4) . . . . ?
O6A S2A C12A F4A -70(4) . . . . ?
O6A S2A C12A F5A 51(5) . . . . ?
O6A S2A C12A F6A 180(4) . . . . ?
Sn2 P3 C15 C16 -172(2) 4_566 . . . ?
Sn2 P3 C15 C16 -172(2) . . . . ?
Sn2 P3 C15 C20 21(3) 4_566 . . . ?
Sn2 P3 C15 C20 21(3) . . . . ?
P3 C15 C16 C17 -173(3) . . . . ?
P3 C15 C20 C19 169(2) . . . . ?
O7 S3 O8 Sn1 39.1(8) . . . . ?
O7 S3 C21 F7 54.5(9) . . . . ?
O7 S3 C21 F8 -64.3(7) . . . . ?
O7 S3 C21 F9 175.2(8) . . . . ?
O8 S3 O7 Sn2 -6.9(4) . . . 4_566 ?
O8 S3 O7 Sn2 -6.9(4) . . . . ?
O8 S3 C21 F7 -63.5(9) . . . . ?
O8 S3 C21 F8 177.7(6) . . . . ?
O8 S3 C21 F9 57.2(9) . . . . ?
O9 S3 O7 Sn2 129.1(4) . . . . ?
O9 S3 O7 Sn2 129.1(4) . . . 4_566 ?
O9 S3 O8 Sn1 -96.2(8) . . . . ?
O9 S3 C21 F7 174.3(8) . . . . ?
O9 S3 C21 F8 55.5(8) . . . . ?
O9 S3 C21 F9 -64.9(9) . . . . ?
C13 P3 C15 C16 -55(3) . . . . ?
C13 P3 C15 C20 138(3) . . . . ?
C14 P3 C15 C16 51(3) . . . . ?
C14 P3 C15 C20 -115(3) . . . . ?
C21 S3 O7 Sn2 -117.9(5) . . . . ?
C21 S3 O7 Sn2 -117.9(5) . . . 4_566 ?
C21 S3 O8 Sn1 149.3(7) . . . . ?
C15 C16 C17 C18 8(6) . . . . ?
C16 C15 C20 C19 3(6) . . . . ?
C16 C17 C18 C19 -3(6) . . . . ?
C17 C18 C19 C20 -2(6) . . . . ?
C18 C19 C20 C15 3(5) . . . . ?
C20 C15 C16 C17 -8(6) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 784 electrons were 
found in a volume of 1614Å³ in 1 void per unit cell. 
This is consistent with the presence of 
5[C4H10O] per Asymmetric Unit 
which account for 840 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.580 0.000 0.500 807.4 392.0 '10 C4H10O'
2 -0.023 0.500 0.000 807.4 392.0 '10 C4H10O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 2.206
_oxdiff_exptl_absorpt_empirical_full_min 0.713
####################################################################### 
# 
# 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_[Sn(OTf)(PhP(CH2CH2PPh2)2)][OTf]
_database_code_depnum_ccdc_archive 'CCDC 2216192'
loop_
_audit_author_name
_audit_author_address
'Robert Bannister'
;University of Southampton
United Kingdom
;
_audit_update_record             
;
2022-10-28 deposited with the CCDC.	2023-01-23 downloaded from the CCDC.
;
#krc111_auto
_audit_creation_date             2022-10-05
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H33 F6 O6 P3 S2 Sn, C4 H10 O'
_chemical_formula_sum            'C40 H43 F6 O7 P3 S2 Sn'
_chemical_formula_weight         1025.46
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/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                   15.8064(5)
_cell_length_b                   10.1469(2)
_cell_length_c                   27.2193(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.081(2)
_cell_angle_gamma                90
_cell_volume                     4364.82(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    30359
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.7300
_cell_measurement_theta_min      3.1860
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.232
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58288
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.118a (Rigaku Oxford Diffraction, 2021)
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_primary    colourless
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0791
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            78496
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.198
_diffrn_reflns_theta_min         3.207
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'hybrid pixel array detector'
_diffrn_detector_area_resol_mean 10
_diffrn_detector_dtime           0.000
_diffrn_detector_type            'Rigaku, HyPix 6000HE'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -174.00 -90.00   0.50    1.92    -- -103.00 -45.00 -90.00  168
  2  ω   -112.00 -30.00   0.50    1.92    -- -103.00 125.00 -90.00  164
  3  ω    -70.00 -30.00   0.50    1.92    -- -103.00  61.00 -90.00   80
  4  ω   -174.00 -90.00   0.50    1.92    -- -103.00 -45.00 120.00  168
  5  ω     29.00  76.00   0.50    1.92    --  101.75 -61.00  60.00   94
  6  ω     29.00 106.00   0.50    1.92    --  101.75 -94.00  60.00  154
  7  ω     29.00  76.00   0.50    1.92    --  101.75 -61.00 -30.00   94
  8  ω     29.00  76.00   0.50    1.92    --  101.75 -61.00-150.00   94
  9  ω     29.00 125.00   0.50    1.92    --  101.75 -77.00  60.00  192
 10  ω     29.00 106.00   0.50    1.92    --  101.75 -94.00   0.00  154
 11  ω     30.00 174.00   0.50    1.92    --  101.75   0.00  30.00  288
 12  ω     89.00 175.00   0.50    1.92    --  101.75  30.00  60.00  172
 13  ω     89.00 174.00   0.50    1.92    --  101.75  45.00 -30.00  170
 14  ω     29.00 125.00   0.50    1.92    --  101.75 -77.00-150.00  192
 15  ω     29.00  76.00   0.50    1.92    --  101.75 -61.00 120.00   94
 16  ω     29.00 106.00   0.50    1.92    --  101.75 -97.00-139.18  154
 17  ω     30.00 174.00   0.50    1.92    --  101.75   0.00 150.00  288
 18  ω     82.00 175.00   0.50    1.92    --  101.75 125.00 120.00  186
 19  ω     29.00 112.00   0.50    1.92    --  101.75-125.00-120.00  166
 20  ω     29.00 106.00   0.50    1.92    --  101.75 -94.00 -60.00  154
 21  ω     29.00 106.00   0.50    1.92    --  101.75 -99.00 166.45  154
 22  ω    -16.00  29.00   0.50    0.75    --  -46.64  19.00 -90.00   90
 23  ω   -119.00 -33.00   0.50    0.75    --  -46.64 -43.00 -38.12  172
 24  ω   -118.00 -72.00   0.50    0.75    --  -46.64   0.00  60.00   92
 25  ω    -28.00  22.00   0.50    0.75    --   46.64 -19.00 -90.00  100
 26  ω    -25.00  62.00   0.50    0.75    --   46.64 -57.00  60.00  174
 27  ω     34.00 120.00   0.50    0.75    --   46.64  37.00-150.00  172
 28  ω    -25.00  62.00   0.50    0.75    --   46.64 -57.00-180.00  174
 29  ω    -28.00  22.00   0.50    0.75    --   46.64 -19.00-120.00  100
 30  ω   -119.00 -24.00   0.50    0.75    --  -46.64 -77.00  90.00  190
 31  ω   -119.00 -24.00   0.50    0.75    --  -46.64 -77.00 150.00  190
 32  ω     24.00 119.00   0.50    0.75    --   46.64  77.00 -60.00  190
 33  ω     24.00  98.00   0.50    0.75    --   46.64  77.00   0.00  148
 34  ω     24.00 119.00   0.50    0.75    --   46.64  77.00-120.00  190
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_details 'Rigaku, UG2 κ goniometer'
_diffrn_measurement_device_type  
;
Rigaku 007HF equipped with Arc)Sec VHF Varimax confocal mirrors and a UG2 goniometer and HyPix 6000HE detector
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen loops'
_diffrn_radiation_collimation    'Arc)Sec VHF Varimax focusing mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating anode'
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_target            Cu
_diffrn_source_type              'Rigaku 007 HF'
_diffrn_source_voltage           40.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8243
_reflns_number_total             8919
_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 1.171.41.118a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.648
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         8919
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0624
_refine_ls_restrained_S_all      1.085
_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)+(0.0944P)²+14.5010P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1642
_refine_ls_wR_factor_ref         0.1681
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 O7, C37, C38
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C14(H14A,H14B), C21(H21A,H21B), C22(H22A,H22B), C38(H38A,
 H38B), C39(H39A,H39B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C24(H24), C25(H25),
  C26(H26), C27(H27), C28(H28), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34)
3.c Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C40(H40A,H40B,H40C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.32628(2) 0.46039(3) 0.57855(2) 0.02702(12) Uani 1 1 d . . . . .
S1 S 0.23603(9) 0.73148(12) 0.51505(4) 0.0321(3) Uani 1 1 d . . . . .
S2 S 0.40150(8) 0.68528(12) 0.70055(4) 0.0318(3) Uani 1 1 d . . . . .
P1 P 0.19867(8) 0.44684(11) 0.64180(4) 0.0242(2) Uani 1 1 d . . . . .
P2 P 0.35973(8) 0.24121(11) 0.63610(4) 0.0254(2) Uani 1 1 d . . . . .
P3 P 0.26334(8) 0.24277(11) 0.52902(4) 0.0261(2) Uani 1 1 d . . . . .
F1 F 0.2978(4) 0.8252(4) 0.43357(15) 0.0757(15) Uani 1 1 d . . . . .
F2 F 0.2237(3) 0.6509(4) 0.42358(13) 0.0620(11) Uani 1 1 d . . . . .
F3 F 0.3488(3) 0.6381(5) 0.45576(17) 0.0733(13) Uani 1 1 d . . . . .
F4 F 0.5624(2) 0.7151(6) 0.68140(16) 0.0767(15) Uani 1 1 d . . . . .
F5 F 0.5274(3) 0.7791(4) 0.75329(15) 0.0604(10) Uani 1 1 d . . . . .
F6 F 0.5381(3) 0.5725(4) 0.73731(16) 0.0589(10) Uani 1 1 d . . . . .
O1 O 0.2135(3) 0.5972(4) 0.52829(14) 0.0376(8) Uani 1 1 d . . . . .
O2 O 0.3052(3) 0.7850(4) 0.54335(15) 0.0403(9) Uani 1 1 d . . . . .
O3 O 0.1649(3) 0.8174(4) 0.50738(16) 0.0460(10) Uani 1 1 d . . . . .
O4 O 0.3988(3) 0.5916(4) 0.66045(14) 0.0423(9) Uani 1 1 d . . . . .
O5 O 0.3843(3) 0.8194(4) 0.68740(17) 0.0475(10) Uani 1 1 d . . . . .
O6 O 0.3609(2) 0.6375(4) 0.74369(13) 0.0347(8) Uani 1 1 d . . . . .
C1 C 0.1546(3) 0.6032(5) 0.66194(17) 0.0263(9) Uani 1 1 d . . . . .
C2 C 0.0782(3) 0.6033(5) 0.68693(18) 0.0323(11) Uani 1 1 d . . . . .
H2 H 0.049212 0.522678 0.692302 0.039 Uiso 1 1 calc R U . . .
C3 C 0.0447(4) 0.7203(5) 0.70388(19) 0.0354(11) Uani 1 1 d . . . . .
H3 H -0.007289 0.720318 0.720882 0.042 Uiso 1 1 calc R U . . .
C4 C 0.0874(4) 0.8382(5) 0.69588(19) 0.0344(11) Uani 1 1 d . . . . .
H4 H 0.064976 0.918823 0.707646 0.041 Uiso 1 1 calc R U . . .
C5 C 0.1626(4) 0.8376(5) 0.6708(2) 0.0355(11) Uani 1 1 d . . . . .
H5 H 0.191963 0.918034 0.665901 0.043 Uiso 1 1 calc R U . . .
C6 C 0.1960(3) 0.7205(5) 0.65265(18) 0.0308(10) Uani 1 1 d . . . . .
H6 H 0.246339 0.721316 0.634164 0.037 Uiso 1 1 calc R U . . .
C7 C 0.1077(3) 0.3514(5) 0.62093(17) 0.0257(9) Uani 1 1 d . . . . .
C8 C 0.0782(3) 0.2423(5) 0.64698(19) 0.0313(10) Uani 1 1 d . . . . .
H8 H 0.106374 0.214878 0.676359 0.038 Uiso 1 1 calc R U . . .
C9 C 0.0075(4) 0.1744(5) 0.6297(2) 0.0373(12) Uani 1 1 d . . . . .
H9 H -0.012657 0.099975 0.647158 0.045 Uiso 1 1 calc R U . . .
C10 C -0.0338(4) 0.2150(5) 0.5869(2) 0.0355(11) Uani 1 1 d . . . . .
H10 H -0.082187 0.168235 0.575265 0.043 Uiso 1 1 calc R U . . .
C11 C -0.0052(3) 0.3230(5) 0.56116(19) 0.0335(11) Uani 1 1 d . . . . .
H11 H -0.034367 0.351153 0.532176 0.040 Uiso 1 1 calc R U . . .
C12 C 0.0661(3) 0.3900(5) 0.57777(18) 0.0303(10) Uani 1 1 d . . . . .
H12 H 0.086664 0.462820 0.559596 0.036 Uiso 1 1 calc R U . . .
C13 C 0.2432(3) 0.3708(5) 0.69778(16) 0.0250(9) Uani 1 1 d . . . . .
H13A H 0.284651 0.432294 0.713006 0.030 Uiso 1 1 calc R U . . .
H13B H 0.197173 0.357270 0.721425 0.030 Uiso 1 1 calc R U . . .
C14 C 0.2870(3) 0.2383(5) 0.68868(17) 0.0264(9) Uani 1 1 d . . . . .
H14A H 0.243221 0.170183 0.682584 0.032 Uiso 1 1 calc R U . . .
H14B H 0.319332 0.212854 0.718698 0.032 Uiso 1 1 calc R U . . .
C15 C 0.4670(3) 0.2191(5) 0.65905(17) 0.0280(10) Uani 1 1 d . . . . .
C16 C 0.5214(4) 0.3259(6) 0.6602(3) 0.0461(14) Uani 1 1 d . . . . .
H16 H 0.502132 0.409840 0.649309 0.055 Uiso 1 1 calc R U . . .
C17 C 0.6048(4) 0.3100(7) 0.6773(3) 0.0575(18) Uani 1 1 d . . . . .
H17 H 0.641767 0.383824 0.678698 0.069 Uiso 1 1 calc R U . . .
C18 C 0.6334(4) 0.1887(6) 0.6919(2) 0.0449(14) Uani 1 1 d . . . . .
H18 H 0.690305 0.178066 0.703070 0.054 Uiso 1 1 calc R U . . .
C19 C 0.5799(4) 0.0828(6) 0.6906(3) 0.0472(14) Uani 1 1 d . . . . .
H19 H 0.600098 -0.001258 0.700779 0.057 Uiso 1 1 calc R U . . .
C20 C 0.4965(4) 0.0965(5) 0.6744(2) 0.0387(12) Uani 1 1 d . . . . .
H20 H 0.459822 0.022342 0.673874 0.046 Uiso 1 1 calc R U . . .
C21 C 0.3361(3) 0.0890(5) 0.60227(18) 0.0283(10) Uani 1 1 d . . . . .
H21A H 0.384466 0.067149 0.581131 0.034 Uiso 1 1 calc R U . . .
H21B H 0.329160 0.015869 0.625937 0.034 Uiso 1 1 calc R U . . .
C22 C 0.2560(3) 0.1012(5) 0.57039(18) 0.0285(10) Uani 1 1 d . . . . .
H22A H 0.206344 0.111898 0.591685 0.034 Uiso 1 1 calc R U . . .
H22B H 0.247898 0.019686 0.550866 0.034 Uiso 1 1 calc R U . . .
C23 C 0.3520(3) 0.2080(5) 0.48870(18) 0.0293(10) Uani 1 1 d . . . . .
C24 C 0.3762(4) 0.0801(6) 0.4781(2) 0.0478(15) Uani 1 1 d . . . . .
H24 H 0.347850 0.007497 0.492441 0.057 Uiso 1 1 calc R U . . .
C25 C 0.4428(5) 0.0592(7) 0.4460(3) 0.060(2) Uani 1 1 d . . . . .
H25 H 0.459497 -0.028208 0.438289 0.072 Uiso 1 1 calc R U . . .
C26 C 0.4840(4) 0.1627(7) 0.4256(2) 0.0448(14) Uani 1 1 d . . . . .
H26 H 0.528934 0.146822 0.403748 0.054 Uiso 1 1 calc R U . . .
C27 C 0.4617(5) 0.2877(7) 0.4361(3) 0.063(2) Uani 1 1 d . . . . .
H27 H 0.491591 0.359513 0.422278 0.076 Uiso 1 1 calc R U . . .
C28 C 0.3941(5) 0.3110(6) 0.4678(2) 0.0543(18) Uani 1 1 d . . . . .
H28 H 0.377396 0.398952 0.474692 0.065 Uiso 1 1 calc R U . . .
C29 C 0.1697(3) 0.2380(5) 0.48945(18) 0.0271(9) Uani 1 1 d . . . . .
C30 C 0.1161(4) 0.1278(5) 0.4874(2) 0.0350(11) Uani 1 1 d . . . . .
H30 H 0.128658 0.052086 0.506721 0.042 Uiso 1 1 calc R U . . .
C31 C 0.0451(4) 0.1302(6) 0.4573(2) 0.0408(12) Uani 1 1 d . . . . .
H31 H 0.008243 0.056164 0.456531 0.049 Uiso 1 1 calc R U . . .
C32 C 0.0264(4) 0.2383(6) 0.4281(2) 0.0395(12) Uani 1 1 d . . . . .
H32 H -0.022930 0.239271 0.407651 0.047 Uiso 1 1 calc R U . . .
C33 C 0.0806(4) 0.3447(6) 0.4293(2) 0.0396(12) Uani 1 1 d . . . . .
H33 H 0.069275 0.418279 0.408612 0.048 Uiso 1 1 calc R U . . .
C34 C 0.1513(4) 0.3459(5) 0.4600(2) 0.0356(11) Uani 1 1 d . . . . .
H34 H 0.187197 0.420916 0.460920 0.043 Uiso 1 1 calc R U . . .
C35 C 0.2791(5) 0.7107(6) 0.4539(2) 0.0485(15) Uani 1 1 d . . . . .
C36 C 0.5142(4) 0.6894(7) 0.7191(2) 0.0456(14) Uani 1 1 d . . . . .
O7 O 0.1810(4) 0.3019(5) 0.3211(2) 0.0667(14) Uani 1 1 d . . . . .
C37 C 0.1696(6) 0.5351(8) 0.3138(3) 0.072(2) Uani 1 1 d . . . . .
H37A H 0.140425 0.519218 0.282261 0.107 Uiso 1 1 calc R U . . .
H37B H 0.203686 0.615483 0.311587 0.107 Uiso 1 1 calc R U . . .
H37C H 0.127810 0.545428 0.339635 0.107 Uiso 1 1 calc R U . . .
C38 C 0.2255(5) 0.4218(8) 0.3257(4) 0.070(2) Uani 1 1 d . . . . .
H38A H 0.274040 0.421453 0.303245 0.084 Uiso 1 1 calc R U . . .
H38B H 0.247948 0.431007 0.359734 0.084 Uiso 1 1 calc R U . . .
C39 C 0.2268(5) 0.1900(9) 0.3368(4) 0.079(3) Uani 1 1 d . . . . .
H39A H 0.243461 0.199981 0.371821 0.095 Uiso 1 1 calc R U . . .
H39B H 0.278952 0.181839 0.317463 0.095 Uiso 1 1 calc R U . . .
C40 C 0.1751(7) 0.0700(9) 0.3305(5) 0.094(3) Uani 1 1 d . . . . .
H40A H 0.174990 0.043145 0.295871 0.141 Uiso 1 1 calc R U . . .
H40B H 0.117011 0.088083 0.340435 0.141 Uiso 1 1 calc R U . . .
H40C H 0.199011 -0.000873 0.350842 0.141 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 P1 2.6800(12) . ?
Sn1 P2 2.7655(12) . ?
Sn1 P3 2.7627(12) . ?
Sn1 O1 2.623(4) . ?
Sn1 O4 2.821(4) . ?
S1 O1 1.456(4) . ?
S1 O2 1.432(4) . ?
S1 O3 1.434(4) . ?
S1 C35 1.823(6) . ?
S2 O4 1.448(4) . ?
S2 O5 1.432(4) . ?
S2 O6 1.433(4) . ?
S2 C36 1.843(7) . ?
P1 C1 1.821(5) . ?
P1 C7 1.815(5) . ?
P1 C13 1.836(5) . ?
P2 C14 1.853(5) . ?
P2 C15 1.809(5) . ?
P2 C21 1.833(5) . ?
P3 C22 1.830(5) . ?
P3 C23 1.831(5) . ?
P3 C29 1.814(5) . ?
F1 C35 1.323(7) . ?
F2 C35 1.337(8) . ?
F3 C35 1.326(8) . ?
F4 C36 1.314(7) . ?
F5 C36 1.317(8) . ?
F6 C36 1.337(8) . ?
C1 C2 1.398(7) . ?
C1 C6 1.383(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.384(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.393(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.381(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.394(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.400(7) . ?
C7 C12 1.392(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.388(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.386(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.382(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.385(8) . ?
C12 H12 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.534(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.383(8) . ?
C15 C20 1.391(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.400(9) . ?
C17 H17 0.9500 . ?
C17 C18 1.368(9) . ?
C18 H18 0.9500 . ?
C18 C19 1.367(9) . ?
C19 H19 0.9500 . ?
C19 C20 1.388(9) . ?
C20 H20 0.9500 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.527(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.385(8) . ?
C23 C28 1.369(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.397(9) . ?
C25 H25 0.9500 . ?
C25 C26 1.359(10) . ?
C26 H26 0.9500 . ?
C26 C27 1.348(10) . ?
C27 H27 0.9500 . ?
C27 C28 1.406(9) . ?
C28 H28 0.9500 . ?
C29 C30 1.404(7) . ?
C29 C34 1.385(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.378(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.383(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.378(9) . ?
C33 H33 0.9500 . ?
C33 C34 1.383(8) . ?
C34 H34 0.9500 . ?
O7 C38 1.410(9) . ?
O7 C39 1.408(11) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37 C38 1.482(13) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.474(13) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 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
P1 Sn1 P2 74.52(4) . . ?
P1 Sn1 P3 90.23(4) . . ?
P1 Sn1 O4 79.40(9) . . ?
P2 Sn1 O4 82.03(10) . . ?
P3 Sn1 P2 72.35(4) . . ?
P3 Sn1 O4 154.15(10) . . ?
O1 Sn1 P1 81.38(9) . . ?
O1 Sn1 P2 147.31(9) . . ?
O1 Sn1 P3 86.19(9) . . ?
O1 Sn1 O4 115.11(12) . . ?
O1 S1 C35 102.4(3) . . ?
O2 S1 O1 114.2(2) . . ?
O2 S1 O3 115.8(3) . . ?
O2 S1 C35 103.9(3) . . ?
O3 S1 O1 114.2(3) . . ?
O3 S1 C35 104.0(3) . . ?
O4 S2 C36 103.6(3) . . ?
O5 S2 O4 115.7(3) . . ?
O5 S2 O6 116.1(3) . . ?
O5 S2 C36 103.0(3) . . ?
O6 S2 O4 112.8(2) . . ?
O6 S2 C36 103.2(2) . . ?
C1 P1 Sn1 116.44(16) . . ?
C1 P1 C13 105.0(2) . . ?
C7 P1 Sn1 115.30(15) . . ?
C7 P1 C1 104.7(2) . . ?
C7 P1 C13 108.9(2) . . ?
C13 P1 Sn1 105.86(15) . . ?
C14 P2 Sn1 109.59(15) . . ?
C15 P2 Sn1 117.58(17) . . ?
C15 P2 C14 108.8(2) . . ?
C15 P2 C21 104.4(2) . . ?
C21 P2 Sn1 111.00(16) . . ?
C21 P2 C14 104.6(2) . . ?
C22 P3 Sn1 110.71(16) . . ?
C22 P3 C23 106.0(2) . . ?
C23 P3 Sn1 100.01(17) . . ?
C29 P3 Sn1 126.38(16) . . ?
C29 P3 C22 106.5(2) . . ?
C29 P3 C23 105.3(2) . . ?
S1 O1 Sn1 117.2(2) . . ?
S2 O4 Sn1 155.7(2) . . ?
C2 C1 P1 119.1(4) . . ?
C6 C1 P1 120.7(4) . . ?
C6 C1 C2 120.3(4) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.2(5) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.6(5) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.9(5) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 120.9(5) . . ?
C6 C5 H5 119.5 . . ?
C1 C6 C5 119.0(5) . . ?
C1 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C8 C7 P1 122.2(4) . . ?
C12 C7 P1 118.2(4) . . ?
C12 C7 C8 119.5(5) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.7(5) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0(5) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.6(5) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C12 119.7(5) . . ?
C12 C11 H11 120.2 . . ?
C7 C12 H12 119.8 . . ?
C11 C12 C7 120.4(5) . . ?
C11 C12 H12 119.8 . . ?
P1 C13 H13A 108.8 . . ?
P1 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
C14 C13 P1 113.7(3) . . ?
C14 C13 H13A 108.8 . . ?
C14 C13 H13B 108.8 . . ?
P2 C14 H14A 108.9 . . ?
P2 C14 H14B 108.9 . . ?
C13 C14 P2 113.5(3) . . ?
C13 C14 H14A 108.9 . . ?
C13 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
C16 C15 P2 119.3(4) . . ?
C16 C15 C20 119.3(5) . . ?
C20 C15 P2 121.5(4) . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 119.9(5) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.3(6) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 119.9(6) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 119.6 . . ?
C18 C19 C20 120.8(6) . . ?
C20 C19 H19 119.6 . . ?
C15 C20 H20 120.1 . . ?
C19 C20 C15 119.8(5) . . ?
C19 C20 H20 120.1 . . ?
P2 C21 H21A 109.2 . . ?
P2 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C22 C21 P2 112.1(3) . . ?
C22 C21 H21A 109.2 . . ?
C22 C21 H21B 109.2 . . ?
P3 C22 H22A 109.5 . . ?
P3 C22 H22B 109.5 . . ?
C21 C22 P3 110.6(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C24 C23 P3 121.5(4) . . ?
C28 C23 P3 119.0(4) . . ?
C28 C23 C24 119.4(5) . . ?
C23 C24 H24 120.4 . . ?
C23 C24 C25 119.1(6) . . ?
C25 C24 H24 120.4 . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.7(6) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 H26 119.6 . . ?
C27 C26 C25 120.8(6) . . ?
C27 C26 H26 119.6 . . ?
C26 C27 H27 120.2 . . ?
C26 C27 C28 119.5(6) . . ?
C28 C27 H27 120.2 . . ?
C23 C28 C27 120.5(6) . . ?
C23 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C30 C29 P3 122.0(4) . . ?
C34 C29 P3 118.9(4) . . ?
C34 C29 C30 119.1(5) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 C29 119.6(5) . . ?
C31 C30 H30 120.2 . . ?
C30 C31 H31 119.4 . . ?
C30 C31 C32 121.2(5) . . ?
C32 C31 H31 119.4 . . ?
C31 C32 H32 120.6 . . ?
C33 C32 C31 118.9(5) . . ?
C33 C32 H32 120.6 . . ?
C32 C33 H33 119.5 . . ?
C32 C33 C34 121.0(5) . . ?
C34 C33 H33 119.5 . . ?
C29 C34 H34 119.9 . . ?
C33 C34 C29 120.2(5) . . ?
C33 C34 H34 119.9 . . ?
F1 C35 S1 111.8(4) . . ?
F1 C35 F2 106.9(5) . . ?
F1 C35 F3 108.2(6) . . ?
F2 C35 S1 111.4(5) . . ?
F3 C35 S1 110.7(5) . . ?
F3 C35 F2 107.8(5) . . ?
F4 C36 S2 111.2(4) . . ?
F4 C36 F5 109.2(6) . . ?
F4 C36 F6 107.6(6) . . ?
F5 C36 S2 110.4(5) . . ?
F5 C36 F6 108.1(5) . . ?
F6 C36 S2 110.3(4) . . ?
C39 O7 C38 114.7(7) . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
O7 C38 C37 110.9(7) . . ?
O7 C38 H38A 109.5 . . ?
O7 C38 H38B 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 108.1 . . ?
O7 C39 H39A 109.5 . . ?
O7 C39 H39B 109.5 . . ?
O7 C39 C40 110.5(8) . . ?
H39A C39 H39B 108.1 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sn1 P1 C1 C2 167.6(3) . . . . ?
Sn1 P1 C1 C6 -12.3(5) . . . . ?
Sn1 P1 C7 C8 121.6(4) . . . . ?
Sn1 P1 C7 C12 -59.1(4) . . . . ?
Sn1 P1 C13 C14 -54.2(3) . . . . ?
Sn1 P2 C14 C13 -16.3(4) . . . . ?
Sn1 P2 C15 C16 18.9(5) . . . . ?
Sn1 P2 C15 C20 -159.4(4) . . . . ?
Sn1 P2 C21 C22 -39.3(4) . . . . ?
Sn1 P3 C22 C21 -44.6(4) . . . . ?
Sn1 P3 C23 C24 142.0(5) . . . . ?
Sn1 P3 C23 C28 -39.4(5) . . . . ?
Sn1 P3 C29 C30 -144.1(4) . . . . ?
Sn1 P3 C29 C34 36.6(5) . . . . ?
P1 C1 C2 C3 178.1(4) . . . . ?
P1 C1 C6 C5 -176.7(4) . . . . ?
P1 C7 C8 C9 178.9(4) . . . . ?
P1 C7 C12 C11 -177.9(4) . . . . ?
P1 C13 C14 P2 46.9(4) . . . . ?
P2 C15 C16 C17 -179.2(6) . . . . ?
P2 C15 C20 C19 178.3(5) . . . . ?
P2 C21 C22 P3 54.9(4) . . . . ?
P3 C23 C24 C25 178.2(6) . . . . ?
P3 C23 C28 C27 -179.2(6) . . . . ?
P3 C29 C30 C31 179.0(4) . . . . ?
P3 C29 C34 C33 179.6(4) . . . . ?
O1 S1 C35 F1 175.3(5) . . . . ?
O1 S1 C35 F2 55.8(5) . . . . ?
O1 S1 C35 F3 -64.1(5) . . . . ?
O2 S1 O1 Sn1 -18.0(3) . . . . ?
O2 S1 C35 F1 -65.6(6) . . . . ?
O2 S1 C35 F2 174.9(4) . . . . ?
O2 S1 C35 F3 55.0(5) . . . . ?
O3 S1 O1 Sn1 -154.6(2) . . . . ?
O3 S1 C35 F1 56.0(6) . . . . ?
O3 S1 C35 F2 -63.4(5) . . . . ?
O3 S1 C35 F3 176.7(5) . . . . ?
O4 S2 C36 F4 53.9(6) . . . . ?
O4 S2 C36 F5 175.3(4) . . . . ?
O4 S2 C36 F6 -65.4(5) . . . . ?
O5 S2 O4 Sn1 -54.3(7) . . . . ?
O5 S2 C36 F4 -67.0(6) . . . . ?
O5 S2 C36 F5 54.4(5) . . . . ?
O5 S2 C36 F6 173.7(4) . . . . ?
O6 S2 O4 Sn1 82.8(7) . . . . ?
O6 S2 C36 F4 171.7(5) . . . . ?
O6 S2 C36 F5 -66.9(5) . . . . ?
O6 S2 C36 F6 52.5(5) . . . . ?
C1 P1 C7 C8 -109.1(4) . . . . ?
C1 P1 C7 C12 70.2(4) . . . . ?
C1 P1 C13 C14 -177.9(3) . . . . ?
C1 C2 C3 C4 0.0(8) . . . . ?
C2 C1 C6 C5 3.4(7) . . . . ?
C2 C3 C4 C5 0.5(8) . . . . ?
C3 C4 C5 C6 0.9(8) . . . . ?
C4 C5 C6 C1 -2.9(8) . . . . ?
C6 C1 C2 C3 -2.0(8) . . . . ?
C7 P1 C1 C2 39.0(4) . . . . ?
C7 P1 C1 C6 -140.9(4) . . . . ?
C7 P1 C13 C14 70.4(4) . . . . ?
C7 C8 C9 C10 -0.3(8) . . . . ?
C8 C7 C12 C11 1.4(7) . . . . ?
C8 C9 C10 C11 0.0(9) . . . . ?
C9 C10 C11 C12 1.0(8) . . . . ?
C10 C11 C12 C7 -1.7(8) . . . . ?
C12 C7 C8 C9 -0.4(7) . . . . ?
C13 P1 C1 C2 -75.7(4) . . . . ?
C13 P1 C1 C6 104.4(4) . . . . ?
C13 P1 C7 C8 2.8(5) . . . . ?
C13 P1 C7 C12 -177.9(4) . . . . ?
C14 P2 C15 C16 -106.4(5) . . . . ?
C14 P2 C15 C20 75.3(5) . . . . ?
C14 P2 C21 C22 78.8(4) . . . . ?
C15 P2 C14 C13 113.5(4) . . . . ?
C15 P2 C21 C22 -167.0(3) . . . . ?
C15 C16 C17 C18 1.4(12) . . . . ?
C16 C15 C20 C19 0.0(9) . . . . ?
C16 C17 C18 C19 -0.9(12) . . . . ?
C17 C18 C19 C20 0.0(11) . . . . ?
C18 C19 C20 C15 0.5(10) . . . . ?
C20 C15 C16 C17 -0.9(10) . . . . ?
C21 P2 C14 C13 -135.3(4) . . . . ?
C21 P2 C15 C16 142.4(5) . . . . ?
C21 P2 C15 C20 -35.9(5) . . . . ?
C22 P3 C23 C24 26.9(6) . . . . ?
C22 P3 C23 C28 -154.5(5) . . . . ?
C22 P3 C29 C30 -11.6(5) . . . . ?
C22 P3 C29 C34 169.1(4) . . . . ?
C23 P3 C22 C21 63.0(4) . . . . ?
C23 P3 C29 C30 100.7(4) . . . . ?
C23 P3 C29 C34 -78.6(4) . . . . ?
C23 C24 C25 C26 0.5(12) . . . . ?
C24 C23 C28 C27 -0.6(11) . . . . ?
C24 C25 C26 C27 0.3(13) . . . . ?
C25 C26 C27 C28 -1.3(13) . . . . ?
C26 C27 C28 C23 1.4(13) . . . . ?
C28 C23 C24 C25 -0.3(10) . . . . ?
C29 P3 C22 C21 174.8(3) . . . . ?
C29 P3 C23 C24 -85.7(5) . . . . ?
C29 P3 C23 C28 92.9(5) . . . . ?
C29 C30 C31 C32 1.3(9) . . . . ?
C30 C29 C34 C33 0.3(8) . . . . ?
C30 C31 C32 C33 0.5(9) . . . . ?
C31 C32 C33 C34 -1.9(9) . . . . ?
C32 C33 C34 C29 1.6(9) . . . . ?
C34 C29 C30 C31 -1.7(8) . . . . ?
C35 S1 O1 Sn1 93.6(3) . . . . ?
C36 S2 O4 Sn1 -166.2(6) . . . . ?
C38 O7 C39 C40 -179.9(9) . . . . ?
C39 O7 C38 C37 -173.6(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_[Pb(OTf)(P(CH2CH2PPh2)3)]OTf
_database_code_depnum_ccdc_archive 'CCDC 2216197'
loop_
_audit_author_name
_audit_author_address
'Robert Bannister'
;University of Southampton
United Kingdom
;
_audit_update_record             
;
2022-11-01 deposited with the CCDC.	2023-01-23 downloaded from the CCDC.
;
#krc126a
_audit_creation_date             2022-10-05
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H42 F6 O6 P4 Pb S2, C2 H3 N'
_chemical_formula_sum            'C46 H45 F6 N O6 P4 Pb S2'
_chemical_formula_weight         1217.02
_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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Pb Pb -3.3944 10.1111 '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'

_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                   16.3354(5)
_cell_length_b                   14.2959(3)
_cell_length_c                   21.6774(5)
_cell_angle_alpha                90
_cell_angle_beta                 102.940(2)
_cell_angle_gamma                90
_cell_volume                     4933.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17838
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.8680
_cell_measurement_theta_min      1.9140
_shelx_estimated_absorpt_T_max   0.836
_shelx_estimated_absorpt_T_min   0.403
_exptl_absorpt_coefficient_mu    3.704
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93187
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
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_primary    colourless
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.907
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            44954
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.907
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.685
_diffrn_reflns_theta_min         2.011
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'hybrid pixel array detector'
_diffrn_detector_area_resol_mean 10
_diffrn_detector_dtime           0.000
_diffrn_detector_type            'Rigaku, HyPix 6000HE'
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     36.00  61.00   0.50    3.00    --  -21.46  19.00  30.00   50
  2  ω    -50.00   1.00   0.50    3.00    --  -21.46 -57.00-150.00  102
  3  ω    -17.00  17.00   0.50    3.00    --  -21.46 -77.00 -30.00   68
  4  ω     25.00  61.00   0.50    3.00    --  -21.46  19.00  60.00   72
  5  ω     -9.00  21.00   0.50    3.00    --  -21.46 -77.00-150.00   60
  6  ω    -72.00 -47.00   0.50    3.00    --   23.80 -19.00 120.00   50
  7  ω    -14.00  23.00   0.50    3.00    --   23.80  77.00 -90.00   74
  8  ω    -24.00  24.00   0.50    3.00    --   23.80  77.00-180.00   96
  9  ω      6.00  69.00   0.50    3.00    --   23.80 -99.00   0.00  126
 10  ω    -16.00 104.00   0.50    3.00    --   23.80  38.00-180.00  240
 11  ω    -73.00 -17.00   0.50    3.00    --   23.80 -19.00-120.00  112
 12  ω     18.00  49.00   0.50    3.00    --   23.80  38.00-120.00   62
 13  ω     69.00  95.00   0.50    3.00    --   23.80  38.00-120.00   52
 14  ω    -67.00  21.00   0.50    3.00    --   23.80 -38.00 -30.00  176
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_details 'Rigaku, UG2 κ goniometer'
_diffrn_measurement_device_type  
'Rigaku FRE+ diffractometer with Arc)Sec VHF Varimax confocal mirrors, a UG2 goniometer and HyPix 6000HE detector'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroLoop'
_diffrn_radiation_collimation    0.2
_diffrn_radiation_monochromator  'Confocal mirrors, Arc)Sec VHF Varimax'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku FRE+'
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9503
_reflns_number_total             11554
_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 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.244
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         11554
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0314
_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)+(0.0191P)²+4.8576P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0515
_refine_ls_wR_factor_ref         0.0546
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C29(H29A,H29B), C13(H13A,H13B), C15(H15A,H15B), C16(H16A,
 H16B), C30(H30A,H30B)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C6(H6), C9(H9), C36(H36), C11(H11), C5(H5), C8(H8), C22(H22),
 C2(H2), C10(H10), C4(H4), C18(H18), C32(H32), C3(H3), C28(H28), C39(H39),
 C38(H38), C33(H33), C35(H35), C24(H24), C21(H21), C34(H34), C42(H42), C20(H20),
  C26(H26), C40(H40), C19(H19), C25(H25), C41(H41), C27(H27)
;
_atom_sites_solution_hydrogens   mixed
_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
Pb1 Pb 0.31703(2) 0.36378(2) 0.27837(2) 0.01515(3) Uani 1 1 d . . . . .
S1 S 0.37713(5) 0.26406(5) 0.43335(3) 0.01883(16) Uani 1 1 d . . . . .
S2 S 0.28558(5) 0.61607(5) 0.29200(3) 0.01931(16) Uani 1 1 d . . . . .
P1 P 0.48470(5) 0.36029(5) 0.27143(3) 0.01375(14) Uani 1 1 d . . . . .
P2 P 0.34253(5) 0.19687(5) 0.21755(3) 0.01547(15) Uani 1 1 d . . . . .
P3 P 0.24836(5) 0.38302(5) 0.14260(3) 0.01542(16) Uani 1 1 d . . . . .
P4 P 0.15892(5) 0.12961(5) 0.25344(4) 0.02257(17) Uani 1 1 d . . . . .
F1 F 0.52397(13) 0.33226(14) 0.48767(9) 0.0380(5) Uani 1 1 d . . . . .
F2 F 0.51800(15) 0.18307(14) 0.48970(9) 0.0426(6) Uani 1 1 d . . . . .
F3 F 0.46005(12) 0.26474(13) 0.55125(8) 0.0289(4) Uani 1 1 d . . . . .
F4 F 0.36284(18) 0.70104(16) 0.39477(10) 0.0633(8) Uani 1 1 d . . . . .
F5 F 0.30960(18) 0.56930(14) 0.41061(10) 0.0564(7) Uani 1 1 d . . . . .
F6 F 0.2306(2) 0.68911(19) 0.38497(12) 0.0745(9) Uani 1 1 d . . . . .
O1 O 0.40482(14) 0.25281(13) 0.37442(9) 0.0204(5) Uani 1 1 d . . . . .
O2 O 0.34309(16) 0.35441(16) 0.44070(11) 0.0368(6) Uani 1 1 d . . . . .
O3 O 0.33116(16) 0.18559(17) 0.44906(10) 0.0365(6) Uani 1 1 d . . . . .
O4 O 0.36116(16) 0.56417(15) 0.29037(12) 0.0342(6) Uani 1 1 d . . . . .
O5 O 0.27881(15) 0.70519(14) 0.26083(10) 0.0286(5) Uani 1 1 d . . . . .
O6 O 0.21149(16) 0.55915(15) 0.27893(10) 0.0319(6) Uani 1 1 d . . . . .
C1 C 0.5600(2) 0.40750(18) 0.33868(13) 0.0168(6) Uani 1 1 d . . . . .
C2 C 0.5327(2) 0.46504(19) 0.38158(13) 0.0204(7) Uani 1 1 d . . . . .
H2 H 0.474775 0.479938 0.375539 0.025 Uiso 1 1 calc R U . . .
C3 C 0.5900(2) 0.5008(2) 0.43330(14) 0.0253(8) Uani 1 1 d . . . . .
H3 H 0.571101 0.539619 0.462852 0.030 Uiso 1 1 calc R U . . .
C4 C 0.6739(2) 0.4805(2) 0.44198(14) 0.0274(8) Uani 1 1 d . . . . .
H4 H 0.712839 0.505700 0.477325 0.033 Uiso 1 1 calc R U . . .
C5 C 0.7022(2) 0.4232(2) 0.39925(15) 0.0262(7) Uani 1 1 d . . . . .
H5 H 0.760311 0.409266 0.405322 0.031 Uiso 1 1 calc R U . . .
C6 C 0.6450(2) 0.3864(2) 0.34756(14) 0.0232(7) Uani 1 1 d . . . . .
H6 H 0.663967 0.346950 0.318367 0.028 Uiso 1 1 calc R U . . .
C7 C 0.50784(19) 0.41248(18) 0.20103(13) 0.0154(6) Uani 1 1 d . . . . .
C8 C 0.4603(2) 0.48905(19) 0.17331(13) 0.0182(6) Uani 1 1 d . . . . .
H8 H 0.416415 0.512627 0.191201 0.022 Uiso 1 1 calc R U . . .
C9 C 0.4772(2) 0.53067(19) 0.11962(14) 0.0212(7) Uani 1 1 d . . . . .
H9 H 0.444732 0.582626 0.100757 0.025 Uiso 1 1 calc R U . . .
C10 C 0.5411(2) 0.4966(2) 0.09359(14) 0.0229(7) Uani 1 1 d . . . . .
H10 H 0.552967 0.525484 0.057094 0.027 Uiso 1 1 calc R U . . .
C11 C 0.5879(2) 0.4203(2) 0.12078(14) 0.0226(7) Uani 1 1 d . . . . .
H11 H 0.631005 0.396213 0.102223 0.027 Uiso 1 1 calc R U . . .
C12 C 0.5725(2) 0.37886(18) 0.17460(13) 0.0180(6) Uani 1 1 d . . . . .
H12 H 0.605775 0.327585 0.193571 0.022 Uiso 1 1 calc R U . . .
C13 C 0.51160(19) 0.23652(17) 0.26752(13) 0.0154(6) Uani 1 1 d . . . . .
H13A H 0.570388 0.230456 0.263103 0.018 Uiso 1 1 calc R U . . .
H13B H 0.506675 0.204694 0.307087 0.018 Uiso 1 1 calc R U . . .
C14 C 0.45227(19) 0.19037(18) 0.21081(14) 0.0170(6) Uani 1 1 d . . . . .
H14A H 0.468372 0.123984 0.208146 0.020 Uiso 1 1 calc R U . . .
H14B H 0.458088 0.221929 0.171363 0.020 Uiso 1 1 calc R U . . .
C15 C 0.2824(2) 0.19237(19) 0.13571(13) 0.0196(6) Uani 1 1 d . . . . .
H15A H 0.305422 0.142325 0.112931 0.024 Uiso 1 1 calc R U . . .
H15B H 0.223317 0.176382 0.135287 0.024 Uiso 1 1 calc R U . . .
C16 C 0.2849(2) 0.28577(19) 0.10090(14) 0.0204(7) Uani 1 1 d . . . . .
H16A H 0.248969 0.281048 0.057678 0.025 Uiso 1 1 calc R U . . .
H16B H 0.343078 0.298319 0.097002 0.025 Uiso 1 1 calc R U . . .
C17 C 0.25209(19) 0.48546(19) 0.09348(13) 0.0162(6) Uani 1 1 d . . . . .
C18 C 0.2415(2) 0.57271(19) 0.11933(15) 0.0225(7) Uani 1 1 d . . . . .
H18 H 0.232989 0.576825 0.161182 0.027 Uiso 1 1 calc R U . . .
C19 C 0.2434(2) 0.6534(2) 0.08436(17) 0.0318(8) Uani 1 1 d . . . . .
H19 H 0.236297 0.712603 0.102371 0.038 Uiso 1 1 calc R U . . .
C20 C 0.2555(2) 0.6482(2) 0.02343(17) 0.0355(9) Uani 1 1 d . . . . .
H20 H 0.256851 0.703503 -0.000634 0.043 Uiso 1 1 calc R U . . .
C21 C 0.2656(2) 0.5616(2) -0.00209(16) 0.0342(9) Uani 1 1 d . . . . .
H21 H 0.273519 0.557854 -0.044124 0.041 Uiso 1 1 calc R U . . .
C22 C 0.2646(2) 0.4801(2) 0.03235(15) 0.0258(7) Uani 1 1 d . . . . .
H22 H 0.272276 0.421182 0.014251 0.031 Uiso 1 1 calc R U . . .
C23 C 0.13749(19) 0.36047(19) 0.13710(13) 0.0188(6) Uani 1 1 d . . . . .
C24 C 0.0878(2) 0.3108(2) 0.08698(16) 0.0296(8) Uani 1 1 d . . . . .
H24 H 0.111665 0.287550 0.053871 0.035 Uiso 1 1 calc R U . . .
C25 C 0.0040(3) 0.2954(3) 0.0856(2) 0.0418(10) Uani 1 1 d . . . . .
H25 H -0.029506 0.261707 0.051240 0.050 Uiso 1 1 calc R U . . .
C26 C -0.0317(2) 0.3282(3) 0.1332(2) 0.0412(10) Uani 1 1 d . . . . .
H26 H -0.089393 0.317109 0.131783 0.049 Uiso 1 1 calc R U . . .
C27 C 0.0173(2) 0.3776(2) 0.18325(18) 0.0350(8) Uani 1 1 d . . . . .
H27 H -0.006967 0.400046 0.216369 0.042 Uiso 1 1 calc R U . . .
C28 C 0.1006(2) 0.3940(2) 0.18504(15) 0.0231(7) Uani 1 1 d . . . . .
H28 H 0.133451 0.428429 0.219222 0.028 Uiso 1 1 calc R U . . .
C29 C 0.3270(2) 0.08676(19) 0.25638(14) 0.0193(6) Uani 1 1 d . . . . .
H29A H 0.308827 0.038405 0.223464 0.023 Uiso 1 1 calc R U . . .
H29B H 0.381564 0.066574 0.282988 0.023 Uiso 1 1 calc R U . . .
C30 C 0.26261(19) 0.0916(2) 0.29773(14) 0.0199(6) Uani 1 1 d . . . . .
H30A H 0.282928 0.135651 0.333072 0.024 Uiso 1 1 calc R U . . .
H30B H 0.257475 0.029074 0.316137 0.024 Uiso 1 1 calc R U . . .
C31 C 0.1273(2) 0.0262(2) 0.20298(14) 0.0218(7) Uani 1 1 d . . . . .
C32 C 0.0871(2) 0.0392(2) 0.14000(16) 0.0329(8) Uani 1 1 d . . . . .
H32 H 0.076002 0.100896 0.123957 0.039 Uiso 1 1 calc R U . . .
C33 C 0.0627(2) -0.0370(3) 0.10003(17) 0.0384(9) Uani 1 1 d . . . . .
H33 H 0.034264 -0.027268 0.057253 0.046 Uiso 1 1 calc R U . . .
C34 C 0.0800(2) -0.1266(2) 0.12265(17) 0.0350(8) Uani 1 1 d . . . . .
H34 H 0.063691 -0.178590 0.095387 0.042 Uiso 1 1 calc R U . . .
C35 C 0.1210(2) -0.1409(2) 0.18486(17) 0.0322(8) Uani 1 1 d . . . . .
H35 H 0.133589 -0.202537 0.200487 0.039 Uiso 1 1 calc R U . . .
C36 C 0.1436(2) -0.0646(2) 0.22424(15) 0.0258(7) Uani 1 1 d . . . . .
H36 H 0.171169 -0.074884 0.267171 0.031 Uiso 1 1 calc R U . . .
C37 C 0.0944(2) 0.11686(19) 0.31209(15) 0.0239(7) Uani 1 1 d . . . . .
C38 C 0.0084(2) 0.1289(2) 0.29173(16) 0.0286(7) Uani 1 1 d . . . . .
H38 H -0.015168 0.141011 0.248295 0.034 Uiso 1 1 calc R U . . .
C39 C -0.0436(2) 0.1234(2) 0.33397(18) 0.0309(8) Uani 1 1 d . . . . .
H39 H -0.102504 0.131346 0.319380 0.037 Uiso 1 1 calc R U . . .
C40 C -0.0101(2) 0.1064(2) 0.39715(18) 0.0350(9) Uani 1 1 d . . . . .
H40 H -0.045940 0.102308 0.426057 0.042 Uiso 1 1 calc R U . . .
C41 C 0.0748(3) 0.0953(3) 0.41821(18) 0.0424(10) Uani 1 1 d . . . . .
H41 H 0.097858 0.083923 0.461821 0.051 Uiso 1 1 calc R U . . .
C42 C 0.1274(2) 0.1006(3) 0.37603(17) 0.0346(8) Uani 1 1 d . . . . .
H42 H 0.186266 0.093048 0.391017 0.041 Uiso 1 1 calc R U . . .
C43 C 0.4753(2) 0.26072(19) 0.49347(13) 0.0199(6) Uani 1 1 d . . . . .
C44 C 0.2975(3) 0.6458(2) 0.37535(16) 0.0341(8) Uani 1 1 d . . . . .
N1 N 0.1358(2) 0.3653(2) 0.49416(16) 0.0479(8) Uani 1 1 d . . . . .
C45 C 0.1387(3) 0.3766(4) 0.3761(2) 0.0540(12) Uani 1 1 d . . . . .
H45A H 0.092(4) 0.371(3) 0.349(2) 0.081 Uiso 1 1 d . U . . .
H45B H 0.154(3) 0.315(3) 0.365(2) 0.081 Uiso 1 1 d . U . . .
H45C H 0.174(3) 0.419(3) 0.371(2) 0.081 Uiso 1 1 d . U . . .
C46 C 0.1370(2) 0.3693(2) 0.44241(18) 0.0356(8) 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
Pb1 P1 2.7771(8) . ?
Pb1 P2 2.8021(7) . ?
Pb1 P3 2.9185(7) . ?
Pb1 O1 2.7514(19) . ?
Pb1 O4 2.951(2) . ?
S1 O1 1.456(2) . ?
S1 O2 1.429(2) . ?
S1 O3 1.433(2) . ?
S1 C43 1.826(3) . ?
S2 O4 1.447(2) . ?
S2 O5 1.435(2) . ?
S2 O6 1.433(2) . ?
S2 C44 1.824(3) . ?
P1 C1 1.814(3) . ?
P1 C7 1.813(3) . ?
P1 C13 1.830(3) . ?
P2 C14 1.833(3) . ?
P2 C15 1.827(3) . ?
P2 C29 1.829(3) . ?
P3 C16 1.829(3) . ?
P3 C17 1.820(3) . ?
P3 C23 1.817(3) . ?
P4 C30 1.832(3) . ?
P4 C31 1.843(3) . ?
P4 C37 1.833(3) . ?
F1 C43 1.319(3) . ?
F2 C43 1.323(3) . ?
F3 C43 1.332(3) . ?
F4 C44 1.319(4) . ?
F5 C44 1.323(4) . ?
F6 C44 1.313(5) . ?
C1 C2 1.388(4) . ?
C1 C6 1.392(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.388(4) . ?
C3 H3 0.9500 . ?
C4 C3 1.372(5) . ?
C4 H4 0.9500 . ?
C5 C4 1.391(5) . ?
C5 H5 0.9500 . ?
C6 C5 1.392(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.398(4) . ?
C8 H8 0.9500 . ?
C9 C8 1.389(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.382(4) . ?
C10 H10 0.9500 . ?
C11 C10 1.386(4) . ?
C11 H11 0.9500 . ?
C12 C7 1.394(4) . ?
C12 C11 1.381(4) . ?
C12 H12 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C13 1.534(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.539(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.394(4) . ?
C17 C22 1.387(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.384(4) . ?
C19 H19 0.9500 . ?
C20 C19 1.381(5) . ?
C20 H20 0.9500 . ?
C21 C20 1.380(5) . ?
C21 H21 0.9500 . ?
C22 C21 1.386(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.396(4) . ?
C23 C28 1.398(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.380(5) . ?
C25 H25 0.9500 . ?
C26 C25 1.377(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.388(5) . ?
C27 H27 0.9500 . ?
C28 C27 1.373(5) . ?
C28 H28 0.9500 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.529(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.389(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.394(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.377(5) . ?
C34 H34 0.9500 . ?
C35 C34 1.380(5) . ?
C35 H35 0.9500 . ?
C36 C31 1.383(4) . ?
C36 C35 1.383(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.387(5) . ?
C37 C42 1.389(5) . ?
C38 H38 0.9500 . ?
C39 C38 1.383(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.378(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.369(5) . ?
C41 H41 0.9500 . ?
C42 C41 1.390(5) . ?
C42 H42 0.9500 . ?
N1 C46 1.128(5) . ?
C45 H45A 0.85(6) . ?
C45 H45B 0.96(5) . ?
C45 H45C 0.87(5) . ?
C46 C45 1.448(6) . ?

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
P1 Pb1 P2 72.95(2) . . ?
P1 Pb1 P3 96.20(2) . . ?
P1 Pb1 O4 78.33(5) . . ?
P2 Pb1 P3 70.72(2) . . ?
P2 Pb1 O4 143.99(5) . . ?
P3 Pb1 O4 91.63(5) . . ?
O1 Pb1 P1 71.18(5) . . ?
O1 Pb1 P2 75.99(4) . . ?
O1 Pb1 P3 146.61(4) . . ?
O1 Pb1 O4 114.67(6) . . ?
O1 S1 C43 103.16(13) . . ?
O2 S1 O1 113.74(14) . . ?
O2 S1 O3 116.32(16) . . ?
O2 S1 C43 104.21(14) . . ?
O3 S1 O1 113.84(13) . . ?
O3 S1 C43 103.47(14) . . ?
O4 S2 C44 103.94(17) . . ?
O5 S2 O4 114.83(14) . . ?
O5 S2 C44 103.87(14) . . ?
O6 S2 O4 113.04(14) . . ?
O6 S2 O5 116.01(14) . . ?
O6 S2 C44 103.07(16) . . ?
C1 P1 Pb1 116.69(10) . . ?
C1 P1 C13 105.69(13) . . ?
C7 P1 Pb1 115.62(10) . . ?
C7 P1 C1 106.96(13) . . ?
C7 P1 C13 105.16(13) . . ?
C13 P1 Pb1 105.66(10) . . ?
C14 P2 Pb1 109.38(9) . . ?
C15 P2 Pb1 112.50(9) . . ?
C15 P2 C14 104.09(14) . . ?
C15 P2 C29 108.47(14) . . ?
C29 P2 Pb1 117.76(10) . . ?
C29 P2 C14 103.41(13) . . ?
C16 P3 Pb1 109.42(10) . . ?
C17 P3 Pb1 127.61(9) . . ?
C17 P3 C16 105.37(13) . . ?
C23 P3 Pb1 101.65(9) . . ?
C23 P3 C16 105.25(14) . . ?
C23 P3 C17 105.54(13) . . ?
C30 P4 C31 100.16(14) . . ?
C30 P4 C37 102.38(15) . . ?
C37 P4 C31 101.74(14) . . ?
S1 O1 Pb1 112.86(11) . . ?
S2 O4 Pb1 107.86(13) . . ?
C2 C1 P1 119.8(2) . . ?
C2 C1 C6 119.7(3) . . ?
C6 C1 P1 120.4(2) . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.0(3) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.4(3) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.2(3) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.7(3) . . ?
C6 C5 H5 120.1 . . ?
C1 C6 H6 120.0 . . ?
C5 C6 C1 119.9(3) . . ?
C5 C6 H6 120.0 . . ?
C8 C7 P1 118.9(2) . . ?
C12 C7 P1 121.6(2) . . ?
C12 C7 C8 119.5(3) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0(3) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.1(3) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 119.9(3) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.6(3) . . ?
C12 C11 H11 119.7 . . ?
C7 C12 H12 120.1 . . ?
C11 C12 C7 119.9(3) . . ?
C11 C12 H12 120.1 . . ?
P1 C13 H13A 109.7 . . ?
P1 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
C14 C13 P1 109.75(19) . . ?
C14 C13 H13A 109.7 . . ?
C14 C13 H13B 109.7 . . ?
P2 C14 H14A 109.3 . . ?
P2 C14 H14B 109.3 . . ?
C13 C14 P2 111.6(2) . . ?
C13 C14 H14A 109.3 . . ?
C13 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
P2 C15 H15A 109.2 . . ?
P2 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C16 C15 P2 112.2(2) . . ?
C16 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
P3 C16 H16A 109.3 . . ?
P3 C16 H16B 109.3 . . ?
C15 C16 P3 111.7(2) . . ?
C15 C16 H16A 109.3 . . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 107.9 . . ?
C18 C17 P3 117.5(2) . . ?
C22 C17 P3 123.1(2) . . ?
C22 C17 C18 119.4(3) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.4(3) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.3(3) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 120.4 . . ?
C21 C20 C19 119.1(3) . . ?
C21 C20 H20 120.4 . . ?
C20 C21 H21 119.3 . . ?
C20 C21 C22 121.4(3) . . ?
C22 C21 H21 119.3 . . ?
C17 C22 H22 120.3 . . ?
C21 C22 C17 119.4(3) . . ?
C21 C22 H22 120.3 . . ?
C24 C23 P3 122.6(2) . . ?
C24 C23 C28 118.7(3) . . ?
C28 C23 P3 118.7(2) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0(3) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.9(4) . . ?
C26 C25 H25 119.6 . . ?
C25 C26 H26 120.2 . . ?
C25 C26 C27 119.6(4) . . ?
C27 C26 H26 120.2 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.2(3) . . ?
C28 C27 H27 119.9 . . ?
C23 C28 H28 119.6 . . ?
C27 C28 C23 120.7(3) . . ?
C27 C28 H28 119.6 . . ?
P2 C29 H29A 108.6 . . ?
P2 C29 H29B 108.6 . . ?
H29A C29 H29B 107.6 . . ?
C30 C29 P2 114.5(2) . . ?
C30 C29 H29A 108.6 . . ?
C30 C29 H29B 108.6 . . ?
P4 C30 H30A 109.1 . . ?
P4 C30 H30B 109.1 . . ?
C29 C30 P4 112.5(2) . . ?
C29 C30 H30A 109.1 . . ?
C29 C30 H30B 109.1 . . ?
H30A C30 H30B 107.8 . . ?
C32 C31 P4 118.9(2) . . ?
C36 C31 P4 123.2(2) . . ?
C36 C31 C32 117.9(3) . . ?
C31 C32 H32 119.6 . . ?
C31 C32 C33 120.8(3) . . ?
C33 C32 H32 119.6 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 119.9(3) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.1(3) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 120.3 . . ?
C34 C35 C36 119.4(3) . . ?
C36 C35 H35 120.3 . . ?
C31 C36 H36 119.0 . . ?
C35 C36 C31 121.9(3) . . ?
C35 C36 H36 119.0 . . ?
C38 C37 P4 117.8(2) . . ?
C38 C37 C42 118.5(3) . . ?
C42 C37 P4 123.7(3) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 C37 120.7(3) . . ?
C39 C38 H38 119.6 . . ?
C38 C39 H39 119.9 . . ?
C40 C39 C38 120.1(3) . . ?
C40 C39 H39 119.9 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 119.9(3) . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 119.9 . . ?
C40 C41 C42 120.2(4) . . ?
C42 C41 H41 119.9 . . ?
C37 C42 C41 120.5(4) . . ?
C37 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
F1 C43 S1 111.3(2) . . ?
F1 C43 F2 107.9(3) . . ?
F1 C43 F3 107.5(2) . . ?
F2 C43 S1 111.6(2) . . ?
F2 C43 F3 107.8(2) . . ?
F3 C43 S1 110.6(2) . . ?
F4 C44 S2 110.8(3) . . ?
F4 C44 F5 107.8(3) . . ?
F5 C44 S2 110.4(2) . . ?
F6 C44 S2 111.1(3) . . ?
F6 C44 F4 108.0(3) . . ?
F6 C44 F5 108.7(3) . . ?
H45A C45 H45B 90(4) . . ?
H45A C45 H45C 120(5) . . ?
H45B C45 H45C 113(5) . . ?
C46 C45 H45A 117(4) . . ?
C46 C45 H45B 104(3) . . ?
C46 C45 H45C 110(3) . . ?
N1 C46 C45 178.7(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pb1 P1 C1 C2 -17.5(3) . . . . ?
Pb1 P1 C1 C6 162.5(2) . . . . ?
Pb1 P1 C7 C8 33.3(2) . . . . ?
Pb1 P1 C7 C12 -147.6(2) . . . . ?
Pb1 P1 C13 C14 57.0(2) . . . . ?
Pb1 P2 C14 C13 33.5(2) . . . . ?
Pb1 P2 C15 C16 42.5(2) . . . . ?
Pb1 P2 C29 C30 29.3(3) . . . . ?
Pb1 P3 C16 C15 41.8(2) . . . . ?
Pb1 P3 C17 C18 -38.7(3) . . . . ?
Pb1 P3 C17 C22 141.5(2) . . . . ?
Pb1 P3 C23 C24 -142.3(2) . . . . ?
Pb1 P3 C23 C28 37.5(2) . . . . ?
P1 C1 C2 C3 179.6(2) . . . . ?
P1 C1 C6 C5 179.9(2) . . . . ?
P1 C7 C8 C9 179.6(2) . . . . ?
P2 C14 C13 P1 -60.9(2) . . . . ?
P2 C15 C16 P3 -55.8(3) . . . . ?
P2 C29 C30 P4 57.8(3) . . . . ?
P3 C17 C18 C19 -179.8(3) . . . . ?
P3 C17 C22 C21 179.3(3) . . . . ?
P3 C23 C24 C25 179.6(3) . . . . ?
P3 C23 C28 C27 -179.2(2) . . . . ?
P4 C31 C32 C33 179.4(3) . . . . ?
P4 C37 C38 C39 -177.8(2) . . . . ?
P4 C37 C42 C41 177.5(3) . . . . ?
O1 S1 C43 F1 64.3(2) . . . . ?
O1 S1 C43 F2 -56.3(2) . . . . ?
O1 S1 C43 F3 -176.34(18) . . . . ?
O2 S1 O1 Pb1 -28.26(17) . . . . ?
O2 S1 C43 F1 -54.7(2) . . . . ?
O2 S1 C43 F2 -175.3(2) . . . . ?
O2 S1 C43 F3 64.6(2) . . . . ?
O3 S1 O1 Pb1 108.12(15) . . . . ?
O3 S1 C43 F1 -176.8(2) . . . . ?
O3 S1 C43 F2 62.6(2) . . . . ?
O3 S1 C43 F3 -57.5(2) . . . . ?
O4 S2 C44 F4 63.5(3) . . . . ?
O4 S2 C44 F5 -55.8(3) . . . . ?
O4 S2 C44 F6 -176.4(2) . . . . ?
O5 S2 O4 Pb1 -144.15(11) . . . . ?
O5 S2 C44 F4 -56.9(3) . . . . ?
O5 S2 C44 F5 -176.3(3) . . . . ?
O5 S2 C44 F6 63.1(3) . . . . ?
O6 S2 O4 Pb1 -7.94(16) . . . . ?
O6 S2 C44 F4 -178.3(2) . . . . ?
O6 S2 C44 F5 62.3(3) . . . . ?
O6 S2 C44 F6 -58.3(3) . . . . ?
C1 P1 C7 C8 -98.6(2) . . . . ?
C1 P1 C7 C12 80.6(3) . . . . ?
C1 P1 C13 C14 -178.7(2) . . . . ?
C1 C2 C3 C4 0.7(4) . . . . ?
C1 C6 C5 C4 0.4(4) . . . . ?
C2 C1 C6 C5 -0.1(4) . . . . ?
C5 C4 C3 C2 -0.5(4) . . . . ?
C6 C1 C2 C3 -0.4(4) . . . . ?
C6 C5 C4 C3 0.0(4) . . . . ?
C7 P1 C1 C2 113.7(2) . . . . ?
C7 P1 C1 C6 -66.3(3) . . . . ?
C7 P1 C13 C14 -65.8(2) . . . . ?
C7 C12 C11 C10 1.6(4) . . . . ?
C8 C9 C10 C11 0.6(4) . . . . ?
C10 C9 C8 C7 -0.1(4) . . . . ?
C11 C12 C7 P1 179.7(2) . . . . ?
C11 C12 C7 C8 -1.2(4) . . . . ?
C12 C7 C8 C9 0.4(4) . . . . ?
C12 C11 C10 C9 -1.4(4) . . . . ?
C13 P1 C1 C2 -134.6(2) . . . . ?
C13 P1 C1 C6 45.4(3) . . . . ?
C13 P1 C7 C8 149.4(2) . . . . ?
C13 P1 C7 C12 -31.5(3) . . . . ?
C14 P2 C15 C16 -75.8(2) . . . . ?
C14 P2 C29 C30 150.0(2) . . . . ?
C15 P2 C14 C13 153.91(19) . . . . ?
C15 P2 C29 C30 -99.9(2) . . . . ?
C16 P3 C17 C18 -169.0(2) . . . . ?
C16 P3 C17 C22 11.2(3) . . . . ?
C16 P3 C23 C24 -28.3(3) . . . . ?
C16 P3 C23 C28 151.5(2) . . . . ?
C17 P3 C16 C15 -178.0(2) . . . . ?
C17 P3 C23 C24 82.9(3) . . . . ?
C17 P3 C23 C28 -97.3(2) . . . . ?
C17 C18 C19 C20 0.2(5) . . . . ?
C17 C22 C21 C20 0.7(5) . . . . ?
C18 C17 C22 C21 -0.5(5) . . . . ?
C21 C20 C19 C18 0.1(6) . . . . ?
C22 C17 C18 C19 0.0(5) . . . . ?
C22 C21 C20 C19 -0.5(6) . . . . ?
C23 P3 C16 C15 -66.7(2) . . . . ?
C23 P3 C17 C18 79.9(3) . . . . ?
C23 P3 C17 C22 -99.9(3) . . . . ?
C23 C24 C25 C26 -0.2(6) . . . . ?
C23 C28 C27 C26 -0.7(5) . . . . ?
C24 C23 C28 C27 0.6(4) . . . . ?
C25 C26 C27 C28 0.4(6) . . . . ?
C27 C26 C25 C24 0.1(6) . . . . ?
C28 C23 C24 C25 -0.2(5) . . . . ?
C29 P2 C14 C13 -92.8(2) . . . . ?
C29 P2 C15 C16 174.6(2) . . . . ?
C30 P4 C31 C32 -138.8(3) . . . . ?
C30 P4 C31 C36 39.4(3) . . . . ?
C30 P4 C37 C38 -172.1(2) . . . . ?
C30 P4 C37 C42 11.3(3) . . . . ?
C31 P4 C30 C29 69.8(2) . . . . ?
C31 P4 C37 C38 -68.7(3) . . . . ?
C31 P4 C37 C42 114.6(3) . . . . ?
C31 C32 C33 C34 -1.3(6) . . . . ?
C31 C36 C35 C34 -0.8(5) . . . . ?
C32 C33 C34 C35 0.3(6) . . . . ?
C35 C36 C31 P4 -178.3(3) . . . . ?
C35 C36 C31 C32 -0.1(5) . . . . ?
C36 C31 C32 C33 1.1(5) . . . . ?
C36 C35 C34 C33 0.7(6) . . . . ?
C37 P4 C30 C29 174.4(2) . . . . ?
C37 P4 C31 C32 116.2(3) . . . . ?
C37 P4 C31 C36 -65.6(3) . . . . ?
C37 C42 C41 C40 -0.2(6) . . . . ?
C38 C37 C42 C41 0.9(5) . . . . ?
C38 C39 C40 C41 0.3(5) . . . . ?
C39 C40 C41 C42 -0.4(6) . . . . ?
C40 C39 C38 C37 0.4(5) . . . . ?
C42 C37 C38 C39 -1.0(5) . . . . ?
C43 S1 O1 Pb1 -140.48(11) . . . . ?
C44 S2 O4 Pb1 103.09(14) . . . . ?

_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
;
####################################################################### 
# 
# 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_[Sn(OTf)2(o-C6H4(PPh2)2)]
_database_code_depnum_ccdc_archive 'CCDC 2216193'
loop_
_audit_author_name
_audit_author_address
'Robert Bannister'
;University of Southampton
United Kingdom
;
_audit_update_record             
;
2022-10-28 deposited with the CCDC.	2023-01-23 downloaded from the CCDC.
;
#krc119a_1
_audit_creation_date             2022-09-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H24 F6 O6 P2 S2 Sn, C H2 Cl2'
_chemical_formula_sum            'C33 H26 Cl2 F6 O6 P2 S2 Sn'
_chemical_formula_weight         948.19
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   26.1551(8)
_cell_length_b                   8.8030(2)
_cell_length_c                   33.6112(9)
_cell_angle_alpha                90
_cell_angle_beta                 107.604(3)
_cell_angle_gamma                90
_cell_volume                     7376.3(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    17525
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      31.3080
_cell_measurement_theta_min      2.3400
_shelx_estimated_absorpt_T_max   0.897
_shelx_estimated_absorpt_T_min   0.808
_exptl_absorpt_coefficient_mu    1.112
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68505
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
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    1.708
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3776
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            49013
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.699
_diffrn_reflns_theta_min         1.740
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10
_diffrn_detector_dtime           0.000
_diffrn_detector_type            'Rigaku, HyPix 6000HE'
_diffrn_measured_fraction_theta_full 1.000
_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   -102.00  10.00   0.50   10.00    --  -18.50 -36.00 128.00  224
  2  ω    -13.00  64.00   0.50   10.00    --  -18.50  36.00 -75.00  154
  3  ω    -56.00   9.00   0.50   10.00    --  -18.50 -57.00 -90.00  130
  4  ω     22.00  64.00   0.50   10.00    --  -18.50  19.00-120.00   84
  5  ω     22.00  64.00   0.50   10.00    --  -18.50  19.00-180.00   84
  6  ω    -56.00   9.00   0.50   10.00    --  -18.50 -57.00 -30.00  130
  7  ω    -67.00 -16.00   0.50   10.00    --   21.00 -19.00 150.00  102
  8  ω      0.00  65.00   0.50   10.00    --   21.00 -99.00   0.00  130
  9  ω    -51.00  -3.00   0.50   10.00    --  -18.50  77.00 120.00   96
 10  ω     22.00  64.00   0.50   10.00    --  -18.50  19.00  90.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_details 'Rigaku, UG2 κ goniometer'
_diffrn_measurement_device_type  
;
Rigaku 007HF equipped with Arc)Sec VHF Varimax confocal mirrors and a UG2 goniometer and HyPix 6000HE detector
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen loops'
_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                7855
_reflns_number_total             9513
_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 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.643
_refine_diff_density_min         -1.058
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         9513
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0497
_refine_ls_restrained_S_all      1.138
_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)+(0.0274P)²+57.9422P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1084
_refine_ls_wR_factor_ref         0.1126
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C20(H20), C21(H21), C22(H22),
  C23(H23), C24(H24), C28(H28), C29(H29), C30(H30), C32(H32), C33(H33)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.66509(2) 0.48788(3) 0.41873(2) 0.01737(7) Uani 1 1 d . . . . .
S1 S 0.65805(4) 0.37880(11) 0.31022(3) 0.01867(19) Uani 1 1 d . . . . .
P1 P 0.65588(4) 0.78144(11) 0.39246(3) 0.01549(18) Uani 1 1 d . . . . .
F1 F 0.58444(11) 0.5373(3) 0.25618(9) 0.0401(7) Uani 1 1 d . . . . .
O1 O 0.64322(13) 0.4650(3) 0.34210(8) 0.0261(6) Uani 1 1 d . . . . .
C1 C 0.71094(15) 0.8608(4) 0.37722(11) 0.0192(7) Uani 1 1 d . . . . .
S2 S 0.69599(4) 0.52281(14) 0.52779(3) 0.0295(2) Uani 1 1 d . . . . .
P2 P 0.55619(4) 0.57313(11) 0.39006(3) 0.01710(19) Uani 1 1 d . . . . .
F2 F 0.64585(18) 0.4478(4) 0.23240(9) 0.0638(11) Uani 1 1 d . . . . .
O2 O 0.62623(14) 0.2469(3) 0.29667(10) 0.0341(7) Uani 1 1 d . . . . .
C2 C 0.72712(17) 1.0103(5) 0.38601(14) 0.0276(9) Uani 1 1 d . . . . .
H2 H 0.709483 1.073410 0.400696 0.033 Uiso 1 1 calc R U . . .
F3 F 0.66210(12) 0.6400(3) 0.27366(9) 0.0415(7) Uani 1 1 d . . . . .
O3 O 0.71426(13) 0.3655(4) 0.31769(11) 0.0405(8) Uani 1 1 d . . . . .
C3 C 0.76919(19) 1.0678(5) 0.37331(16) 0.0342(11) Uani 1 1 d . . . . .
H3 H 0.780458 1.169979 0.379470 0.041 Uiso 1 1 calc R U . . .
F4 F 0.60975(11) 0.4606(4) 0.54817(9) 0.0466(8) Uani 1 1 d . . . . .
O4 O 0.66031(12) 0.5610(4) 0.48612(9) 0.0369(8) Uani 1 1 d . . . . .
C4 C 0.79472(18) 0.9760(6) 0.35167(15) 0.0343(10) Uani 1 1 d . . . . .
H4 H 0.823180 1.015579 0.342694 0.041 Uiso 1 1 calc R U . . .
F5 F 0.67896(12) 0.5178(4) 0.59987(8) 0.0481(8) Uani 1 1 d . . . . .
O5 O 0.73882(12) 0.6304(4) 0.54364(9) 0.0289(7) Uani 1 1 d . . . . .
C5 C 0.77869(19) 0.8267(6) 0.34316(15) 0.0350(11) Uani 1 1 d . . . . .
H5 H 0.796184 0.764206 0.328237 0.042 Uiso 1 1 calc R U . . .
F6 F 0.63630(12) 0.6932(4) 0.55898(9) 0.0460(8) Uani 1 1 d . . . . .
O6 O 0.71132(15) 0.3659(4) 0.53433(13) 0.0509(10) Uani 1 1 d . . . . .
C6 C 0.73741(16) 0.7676(5) 0.35617(13) 0.0254(8) Uani 1 1 d . . . . .
H6 H 0.727148 0.664242 0.350821 0.030 Uiso 1 1 calc R U . . .
C7 C 0.64308(15) 0.9164(4) 0.42876(12) 0.0191(7) Uani 1 1 d . . . . .
C8 C 0.67709(18) 0.9147(6) 0.46993(14) 0.0324(10) Uani 1 1 d . . . . .
H8 H 0.704503 0.840225 0.478706 0.039 Uiso 1 1 calc R U . . .
C9 C 0.67006(19) 1.0234(7) 0.49766(16) 0.0455(14) Uani 1 1 d . . . . .
H9 H 0.693596 1.025166 0.525427 0.055 Uiso 1 1 calc R U . . .
C10 C 0.62988(19) 1.1278(6) 0.48564(16) 0.0370(12) Uani 1 1 d . . . . .
H10 H 0.625679 1.201403 0.505095 0.044 Uiso 1 1 calc R U . . .
C11 C 0.59540(19) 1.1277(5) 0.44567(15) 0.0316(10) Uani 1 1 d . . . . .
H11 H 0.566871 1.199108 0.437692 0.038 Uiso 1 1 calc R U . . .
C12 C 0.60248(18) 1.0225(5) 0.41692(13) 0.0264(9) Uani 1 1 d . . . . .
H12 H 0.579277 1.023626 0.389043 0.032 Uiso 1 1 calc R U . . .
C13 C 0.59689(15) 0.7865(4) 0.34640(11) 0.0153(7) Uani 1 1 d . . . . .
C14 C 0.59548(16) 0.8798(4) 0.31256(11) 0.0189(7) Uani 1 1 d . . . . .
H14 H 0.625088 0.943430 0.313305 0.023 Uiso 1 1 calc R U . . .
C15 C 0.55007(17) 0.8786(5) 0.27756(12) 0.0238(8) Uani 1 1 d . . . . .
H15 H 0.548961 0.941593 0.254375 0.029 Uiso 1 1 calc R U . . .
C16 C 0.50678(16) 0.7869(5) 0.27624(12) 0.0225(8) Uani 1 1 d . . . . .
H16 H 0.476125 0.787408 0.252237 0.027 Uiso 1 1 calc R U . . .
C17 C 0.50787(16) 0.6935(4) 0.31009(11) 0.0193(7) Uani 1 1 d . . . . .
H17 H 0.477972 0.630884 0.309235 0.023 Uiso 1 1 calc R U . . .
C18 C 0.55308(15) 0.6927(4) 0.34509(11) 0.0160(7) Uani 1 1 d . . . . .
C19 C 0.51077(15) 0.4145(4) 0.37080(11) 0.0175(7) Uani 1 1 d . . . . .
C20 C 0.46611(16) 0.3910(5) 0.38405(12) 0.0226(8) Uani 1 1 d . . . . .
H20 H 0.457321 0.461854 0.402271 0.027 Uiso 1 1 calc R U . . .
C21 C 0.43405(17) 0.2630(5) 0.37058(13) 0.0253(9) Uani 1 1 d . . . . .
H21 H 0.403568 0.246105 0.379779 0.030 Uiso 1 1 calc R U . . .
C22 C 0.44684(17) 0.1605(5) 0.34371(13) 0.0241(8) Uani 1 1 d . . . . .
H22 H 0.425134 0.073086 0.334598 0.029 Uiso 1 1 calc R U . . .
C23 C 0.49094(17) 0.1849(5) 0.33019(12) 0.0240(8) Uani 1 1 d . . . . .
H23 H 0.499112 0.115143 0.311431 0.029 Uiso 1 1 calc R U . . .
C24 C 0.52334(17) 0.3103(5) 0.34374(12) 0.0228(8) Uani 1 1 d . . . . .
H24 H 0.554043 0.325702 0.334712 0.027 Uiso 1 1 calc R U . . .
C25 C 0.63657(19) 0.5075(5) 0.26581(12) 0.0277(9) Uani 1 1 d . . . . .
C26 C 0.65299(19) 0.5506(6) 0.56058(14) 0.0350(11) Uani 1 1 d . . . . .
C28 C 0.4773(2) 0.8403(7) 0.47258(19) 0.0516(17) Uani 1 1 d . . . . .
H28 H 0.461149 0.895270 0.489952 0.062 Uiso 1 1 calc R U . . .
C29 C 0.5110(2) 0.7224(8) 0.48868(17) 0.0526(17) Uani 1 1 d . . . . .
H29 H 0.517867 0.695223 0.517174 0.063 Uiso 1 1 calc R U . . .
C30 C 0.5354(2) 0.6416(7) 0.46386(14) 0.0384(12) Uani 1 1 d . . . . .
H30 H 0.558735 0.559195 0.475214 0.046 Uiso 1 1 calc R U . . .
C31 C 0.52532(17) 0.6827(5) 0.42202(12) 0.0235(8) Uani 1 1 d . . . . .
C32 C 0.4906(2) 0.8015(5) 0.40594(17) 0.0402(12) Uani 1 1 d . . . . .
H32 H 0.483159 0.829572 0.377459 0.048 Uiso 1 1 calc R U . . .
C33 C 0.4666(3) 0.8797(6) 0.4315(2) 0.0550(17) Uani 1 1 d . . . . .
H33 H 0.442625 0.960948 0.420366 0.066 Uiso 1 1 calc R U . . .
Cl1 Cl 0.62979(7) 1.17294(19) 0.16839(5) 0.0603(4) Uani 1 1 d . . . . .
Cl2 Cl 0.66627(13) 0.9368(2) 0.23030(7) 0.1037(9) Uani 1 1 d . . . . .
C27 C 0.6812(3) 1.1150(6) 0.2144(2) 0.0532(16) Uani 1 1 d . . . . .
H27A H 0.716113 1.111115 0.208553 0.064 Uiso 1 1 calc R U . . .
H27B H 0.684162 1.189760 0.236950 0.064 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 P1 2.7179(10) . ?
Sn1 O1 2.472(3) . ?
Sn1 P2 2.8186(11) . ?
Sn1 O4 2.394(3) . ?
Sn1 O5 2.751(3) 2_656 ?
Sn1 O6 3.318(4) 2_656 ?
S1 O1 1.458(3) . ?
S1 O2 1.421(3) . ?
S1 O3 1.419(3) . ?
S1 C25 1.822(4) . ?
P1 C1 1.809(4) . ?
P1 C7 1.805(4) . ?
P1 C13 1.826(4) . ?
F1 C25 1.329(5) . ?
C1 C2 1.387(6) . ?
C1 C6 1.396(6) . ?
S2 O4 1.468(3) . ?
S2 O5 1.440(3) . ?
S2 O6 1.437(4) . ?
S2 C26 1.814(5) . ?
P2 C18 1.823(4) . ?
P2 C19 1.821(4) . ?
P2 C31 1.806(4) . ?
F2 C25 1.327(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.390(6) . ?
F3 C25 1.330(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(7) . ?
F4 C26 1.340(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(7) . ?
F5 C26 1.321(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(6) . ?
F6 C26 1.325(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.401(6) . ?
C7 C12 1.379(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.387(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.362(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.373(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.391(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.394(5) . ?
C13 C18 1.403(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.396(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.380(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.397(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.393(5) . ?
C19 C20 1.386(6) . ?
C19 C24 1.399(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.396(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.387(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.378(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.382(6) . ?
C24 H24 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.363(9) . ?
C28 C33 1.368(9) . ?
C29 H29 0.9500 . ?
C29 C30 1.391(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.398(6) . ?
C31 C32 1.383(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.390(7) . ?
C33 H33 0.9500 . ?
Cl1 C27 1.789(7) . ?
Cl2 C27 1.740(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?

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
P1 Sn1 P2 69.80(3) . . ?
P1 Sn1 O5 72.23(7) . 2_656 ?
P1 Sn1 O6 116.12(7) . 2_656 ?
O1 Sn1 P1 76.66(7) . . ?
O1 Sn1 P2 76.94(8) . . ?
O1 Sn1 O5 114.06(10) . 2_656 ?
O1 Sn1 O6 110.75(11) . 2_656 ?
P2 Sn1 O6 170.85(8) . 2_656 ?
O4 Sn1 P1 91.53(10) . . ?
O4 Sn1 O1 161.06(11) . . ?
O4 Sn1 P2 85.14(8) . . ?
O4 Sn1 O5 75.18(10) . 2_656 ?
O4 Sn1 O6 87.66(11) . 2_656 ?
O5 Sn1 P2 136.39(7) 2_656 . ?
O5 Sn1 O6 46.02(10) 2_656 2_656 ?
O1 S1 C25 101.18(18) . . ?
O2 S1 O1 113.6(2) . . ?
O2 S1 C25 103.9(2) . . ?
O3 S1 O1 113.9(2) . . ?
O3 S1 O2 117.7(2) . . ?
O3 S1 C25 104.0(2) . . ?
C1 P1 Sn1 117.33(13) . . ?
C1 P1 C13 106.94(17) . . ?
C7 P1 Sn1 114.99(13) . . ?
C7 P1 C1 105.29(18) . . ?
C7 P1 C13 105.97(17) . . ?
C13 P1 Sn1 105.54(12) . . ?
S1 O1 Sn1 141.18(18) . . ?
C2 C1 P1 121.6(3) . . ?
C2 C1 C6 120.0(4) . . ?
C6 C1 P1 118.4(3) . . ?
O4 S2 C26 102.5(2) . . ?
O5 S2 O4 113.6(2) . . ?
O5 S2 C26 104.0(2) . . ?
O6 S2 O4 115.7(2) . . ?
O6 S2 O5 115.2(2) . . ?
O6 S2 C26 103.4(3) . . ?
C18 P2 Sn1 102.95(12) . . ?
C19 P2 Sn1 113.62(13) . . ?
C19 P2 C18 106.68(17) . . ?
C31 P2 Sn1 121.76(14) . . ?
C31 P2 C18 105.60(18) . . ?
C31 P2 C19 105.09(18) . . ?
C1 C2 H2 120.1 . . ?
C1 C2 C3 119.9(4) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0(4) . . ?
C4 C3 H3 120.0 . . ?
S2 O4 Sn1 129.9(2) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.9(4) . . ?
C5 C4 H4 120.1 . . ?
S2 O5 Sn1 111.75(18) . 2_656 ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.6(4) . . ?
C6 C5 H5 119.7 . . ?
S2 O6 Sn1 87.02(16) . 2_656 ?
C1 C6 H6 120.2 . . ?
C5 C6 C1 119.5(4) . . ?
C5 C6 H6 120.2 . . ?
C8 C7 P1 117.9(3) . . ?
C12 C7 P1 122.3(3) . . ?
C12 C7 C8 119.7(4) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 C7 118.9(4) . . ?
C9 C8 H8 120.6 . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 120.9(5) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C11 120.6(4) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C12 119.6(4) . . ?
C12 C11 H11 120.2 . . ?
C7 C12 C11 120.2(4) . . ?
C7 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C14 C13 P1 120.9(3) . . ?
C14 C13 C18 120.1(3) . . ?
C18 C13 P1 119.0(3) . . ?
C13 C14 H14 120.4 . . ?
C13 C14 C15 119.3(4) . . ?
C15 C14 H14 120.4 . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.8(4) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.2(4) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 120.2 . . ?
C18 C17 C16 119.6(4) . . ?
C18 C17 H17 120.2 . . ?
C13 C18 P2 118.9(3) . . ?
C17 C18 P2 121.1(3) . . ?
C17 C18 C13 120.0(3) . . ?
C20 C19 P2 121.6(3) . . ?
C20 C19 C24 119.8(4) . . ?
C24 C19 P2 118.5(3) . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 119.9(4) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.8(4) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.2(4) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.5(4) . . ?
C24 C23 H23 119.8 . . ?
C19 C24 H24 120.1 . . ?
C23 C24 C19 119.8(4) . . ?
C23 C24 H24 120.1 . . ?
F1 C25 S1 111.2(3) . . ?
F1 C25 F3 107.0(3) . . ?
F2 C25 S1 110.9(3) . . ?
F2 C25 F1 108.0(4) . . ?
F2 C25 F3 107.8(4) . . ?
F3 C25 S1 111.8(3) . . ?
F4 C26 S2 110.6(3) . . ?
F5 C26 S2 110.6(3) . . ?
F5 C26 F4 108.2(4) . . ?
F5 C26 F6 108.1(4) . . ?
F6 C26 S2 111.1(3) . . ?
F6 C26 F4 108.1(4) . . ?
C29 C28 H28 119.9 . . ?
C29 C28 C33 120.3(5) . . ?
C33 C28 H28 119.9 . . ?
C28 C29 H29 119.6 . . ?
C28 C29 C30 120.7(5) . . ?
C30 C29 H29 119.6 . . ?
C29 C30 H30 120.3 . . ?
C29 C30 C31 119.3(6) . . ?
C31 C30 H30 120.3 . . ?
C30 C31 P2 118.5(4) . . ?
C32 C31 P2 122.0(3) . . ?
C32 C31 C30 119.4(4) . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 119.9(5) . . ?
C33 C32 H32 120.0 . . ?
C28 C33 C32 120.4(6) . . ?
C28 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
Cl1 C27 H27A 109.7 . . ?
Cl1 C27 H27B 109.7 . . ?
Cl2 C27 Cl1 110.0(4) . . ?
Cl2 C27 H27A 109.7 . . ?
Cl2 C27 H27B 109.7 . . ?
H27A C27 H27B 108.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sn1 P1 C1 C2 -142.6(3) . . . . ?
Sn1 P1 C1 C6 37.3(3) . . . . ?
Sn1 P1 C7 C8 51.7(4) . . . . ?
Sn1 P1 C7 C12 -130.4(3) . . . . ?
Sn1 P1 C13 C14 -143.6(3) . . . . ?
Sn1 P1 C13 C18 35.2(3) . . . . ?
Sn1 P2 C18 C13 -35.6(3) . . . . ?
Sn1 P2 C18 C17 145.3(3) . . . . ?
Sn1 P2 C19 C20 130.2(3) . . . . ?
Sn1 P2 C19 C24 -46.4(3) . . . . ?
Sn1 P2 C31 C30 -45.0(4) . . . . ?
Sn1 P2 C31 C32 137.6(3) . . . . ?
P1 C1 C2 C3 -179.2(3) . . . . ?
P1 C1 C6 C5 178.2(3) . . . . ?
P1 C7 C8 C9 176.0(4) . . . . ?
P1 C7 C12 C11 -177.7(3) . . . . ?
P1 C13 C14 C15 178.8(3) . . . . ?
P1 C13 C18 P2 1.6(4) . . . . ?
P1 C13 C18 C17 -179.3(3) . . . . ?
O1 S1 C25 F1 -58.7(3) . . . . ?
O1 S1 C25 F2 -178.9(4) . . . . ?
O1 S1 C25 F3 60.8(3) . . . . ?
C1 P1 C7 C8 -79.1(4) . . . . ?
C1 P1 C7 C12 98.9(4) . . . . ?
C1 P1 C13 C14 -17.9(3) . . . . ?
C1 P1 C13 C18 160.9(3) . . . . ?
C1 C2 C3 C4 0.4(7) . . . . ?
P2 C19 C20 C21 -176.1(3) . . . . ?
P2 C19 C24 C23 177.0(3) . . . . ?
P2 C31 C32 C33 178.1(4) . . . . ?
O2 S1 O1 Sn1 91.7(3) . . . . ?
O2 S1 C25 F1 59.3(3) . . . . ?
O2 S1 C25 F2 -60.9(4) . . . . ?
O2 S1 C25 F3 178.8(3) . . . . ?
C2 C1 C6 C5 -1.9(6) . . . . ?
C2 C3 C4 C5 -0.8(7) . . . . ?
O3 S1 O1 Sn1 -46.6(4) . . . . ?
O3 S1 C25 F1 -177.0(3) . . . . ?
O3 S1 C25 F2 62.8(4) . . . . ?
O3 S1 C25 F3 -57.5(4) . . . . ?
C3 C4 C5 C6 -0.2(7) . . . . ?
O4 S2 O5 Sn1 -137.10(17) . . . 2_656 ?
O4 S2 O6 Sn1 136.13(16) . . . 2_656 ?
O4 S2 C26 F4 59.0(4) . . . . ?
O4 S2 C26 F5 178.8(3) . . . . ?
O4 S2 C26 F6 -61.1(4) . . . . ?
C4 C5 C6 C1 1.5(7) . . . . ?
O5 S2 O4 Sn1 91.0(3) . . . . ?
O5 S2 O6 Sn1 0.2(2) . . . 2_656 ?
O5 S2 C26 F4 177.6(3) . . . . ?
O5 S2 C26 F5 -62.6(4) . . . . ?
O5 S2 C26 F6 57.6(4) . . . . ?
O6 S2 O4 Sn1 -45.6(3) . . . . ?
O6 S2 O5 Sn1 -0.3(3) . . . 2_656 ?
O6 S2 C26 F4 -61.7(4) . . . . ?
O6 S2 C26 F5 58.2(4) . . . . ?
O6 S2 C26 F6 178.3(3) . . . . ?
C6 C1 C2 C3 0.9(6) . . . . ?
C7 P1 C1 C2 -13.3(4) . . . . ?
C7 P1 C1 C6 166.6(3) . . . . ?
C7 P1 C13 C14 94.0(3) . . . . ?
C7 P1 C13 C18 -87.2(3) . . . . ?
C7 C8 C9 C10 1.9(8) . . . . ?
C8 C7 C12 C11 0.2(7) . . . . ?
C8 C9 C10 C11 -0.1(9) . . . . ?
C9 C10 C11 C12 -1.7(8) . . . . ?
C10 C11 C12 C7 1.6(7) . . . . ?
C12 C7 C8 C9 -1.9(7) . . . . ?
C13 P1 C1 C2 99.2(3) . . . . ?
C13 P1 C1 C6 -80.9(3) . . . . ?
C13 P1 C7 C8 167.8(3) . . . . ?
C13 P1 C7 C12 -14.2(4) . . . . ?
C13 C14 C15 C16 0.2(6) . . . . ?
C14 C13 C18 P2 -179.6(3) . . . . ?
C14 C13 C18 C17 -0.6(5) . . . . ?
C14 C15 C16 C17 -0.1(6) . . . . ?
C15 C16 C17 C18 -0.4(6) . . . . ?
C16 C17 C18 P2 179.7(3) . . . . ?
C16 C17 C18 C13 0.7(5) . . . . ?
C18 P2 C19 C20 -117.1(3) . . . . ?
C18 P2 C19 C24 66.4(3) . . . . ?
C18 P2 C31 C30 -161.5(3) . . . . ?
C18 P2 C31 C32 21.0(4) . . . . ?
C18 C13 C14 C15 0.1(5) . . . . ?
C19 P2 C18 C13 -155.5(3) . . . . ?
C19 P2 C18 C17 25.4(3) . . . . ?
C19 P2 C31 C30 85.9(4) . . . . ?
C19 P2 C31 C32 -91.5(4) . . . . ?
C19 C20 C21 C22 -0.5(6) . . . . ?
C20 C19 C24 C23 0.4(6) . . . . ?
C20 C21 C22 C23 -0.2(6) . . . . ?
C21 C22 C23 C24 1.0(6) . . . . ?
C22 C23 C24 C19 -1.1(6) . . . . ?
C24 C19 C20 C21 0.4(6) . . . . ?
C25 S1 O1 Sn1 -157.6(3) . . . . ?
C26 S2 O4 Sn1 -157.4(3) . . . . ?
C26 S2 O5 Sn1 112.2(2) . . . 2_656 ?
C26 S2 O6 Sn1 -112.61(16) . . . 2_656 ?
C28 C29 C30 C31 0.3(8) . . . . ?
C29 C28 C33 C32 -1.0(9) . . . . ?
C29 C30 C31 P2 -178.5(4) . . . . ?
C29 C30 C31 C32 -1.0(7) . . . . ?
C30 C31 C32 C33 0.7(7) . . . . ?
C31 P2 C18 C13 93.0(3) . . . . ?
C31 P2 C18 C17 -86.0(3) . . . . ?
C31 P2 C19 C20 -5.3(4) . . . . ?
C31 P2 C19 C24 178.2(3) . . . . ?
C31 C32 C33 C28 0.3(9) . . . . ?
C33 C28 C29 C30 0.7(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_[Sn(OTf)(P(CH2CH2PPh2)3)][OTf]
_database_code_depnum_ccdc_archive 'CCDC 2216191'
loop_
_audit_author_name
_audit_author_address
'Robert Bannister'
;University of Southampton
United Kingdom
;
_audit_update_record             
;
2022-11-02 deposited with the CCDC.	2023-01-23 downloaded from the CCDC.
;
#krc108_rb2a
_audit_creation_date             2022-10-05
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H42 F6 O6 P4 S2 Sn, C H2 Cl2'
_chemical_formula_sum            'C45 H44 Cl2 F6 O6 P4 S2 Sn'
_chemical_formula_weight         1172.39
_chemical_melting_point          ?
_chemical_oxdiff_formula         SnS2O6F6P4C44H42
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn 0.0259 5.4591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   16.1811(2)
_cell_length_b                   14.49840(10)
_cell_length_c                   21.3672(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.9480(10)
_cell_angle_gamma                90
_cell_volume                     4964.59(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    68397
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      70.4000
_cell_measurement_theta_min      3.6510
_shelx_estimated_absorpt_T_max   0.514
_shelx_estimated_absorpt_T_min   0.149
_exptl_absorpt_coefficient_mu    7.689
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.70a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0657
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            118476
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.571
_diffrn_reflns_theta_max         67.571
_diffrn_reflns_theta_min         3.696
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'hybrid pixel array detector'
_diffrn_detector_area_resol_mean 10
_diffrn_detector_dtime           0.000
_diffrn_detector_type            'Rigaku, HyPix 6000HE'
_diffrn_measured_fraction_theta_full 0.999
_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    -89.00  89.00   0.50    1.00    --    0.00  10.00 -90.00  356
  2  ω    -84.00  94.00   0.50    4.00    --    5.00  39.00   0.00  356
  3  ω   -179.00  -1.00   0.50    4.00    --  -90.00  59.00-135.82  356
  4  ω   -179.00  -1.00   0.50    4.00    --  -90.00  51.00  -4.35  356
  5  ω   -179.00  -1.00   0.50    4.00    --  -90.00  59.00 -65.25  356
  6  ω   -179.00  -1.00   0.50    4.00    --  -90.00  56.00 -79.43  356
  7  ω   -179.00  -1.00   0.50    4.00    --  -90.00  59.00 -21.31  356
  8  ω   -179.00  -1.00   0.50    4.00    --  -90.00  59.00  41.12  356
  9  ω   -179.00  -1.00   0.50    4.00    --  -90.00  59.00  87.49  356
 10  ω   -179.00  -1.00   0.50    4.00    --  -90.00  58.00 116.76  356
 11  ω   -179.00  -1.00   0.50    4.00    --  -90.00  59.00-174.48  356
 12  ω   -179.00  -1.00   0.50    4.00    --  -90.00  59.00-174.48  356
 13  ω   -179.00  -1.00   0.50    4.00    --  -90.00  55.00-121.19  356
 14  ω   -179.00  -1.00   0.50    4.00    --  -90.00  59.00   4.90  356
 15  ω   -179.00  -1.00   0.50    4.00    --  -90.00   0.00-180.00  356
 16  ω   -179.00  -1.00   0.50    4.00    --  -90.00  59.00  66.89  356
 17  ω    -89.00  89.00   0.50    1.00    --    0.00  59.00  60.00  356
 18  ω   -179.00 -55.00   0.50    4.00    --  -90.00  58.00 155.46  248
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_details 'Rigaku, UG2 κ goniometer'
_diffrn_measurement_device_type  
'Rigaku 007HF diffractometer equipped with Arc)Sec VHF Varimax confocal mirrors and a UG2 goniometer and HyPix 6000HE detector'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen loops'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0230606000
_diffrn_orient_matrix_UB_12      -0.1022478000
_diffrn_orient_matrix_UB_13      0.0116769000
_diffrn_orient_matrix_UB_21      -0.0918990000
_diffrn_orient_matrix_UB_22      -0.0223803000
_diffrn_orient_matrix_UB_23      0.0052093000
_diffrn_orient_matrix_UB_31      -0.0164379000
_diffrn_orient_matrix_UB_32      -0.0183038000
_diffrn_orient_matrix_UB_33      -0.0716433000
_diffrn_radiation_collimation    'Arc)Sec VHF Varimax focusing mirrors'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating anode'
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_target            Cu
_diffrn_source_type              'Rigaku 007 HF'
_diffrn_source_voltage           40.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8463
_reflns_number_total             8946
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.70a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.70a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.70a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.406
_refine_diff_density_min         -0.767
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         8946
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0379
_refine_ls_restrained_S_all      1.050
_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)+(0.0688P)²+4.9230P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1054
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C29(H29A,
 H29B), C30(H30A,H30B), C45(H45A,H45B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25),
  C26(H26), C27(H27), C28(H28), C32(H32), C33(H33), C34(H34), C35(H35),
 C36(H36), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42)
;
_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 0.31592(2) 0.14680(2) 0.28329(2) 0.02589(8) Uani 1 1 d . . . . .
S1 S 0.37863(4) 0.23947(5) 0.43873(3) 0.02768(15) Uani 1 1 d . . . . .
S2 S 0.28103(5) -0.11575(5) 0.30141(4) 0.03569(17) Uani 1 1 d . . . . .
P1 P 0.48040(4) 0.14457(4) 0.27139(3) 0.02275(15) Uani 1 1 d . . . . .
P2 P 0.34515(4) 0.30640(4) 0.22451(3) 0.02415(15) Uani 1 1 d . . . . .
P3 P 0.25545(4) 0.12365(5) 0.15295(3) 0.02600(15) Uani 1 1 d . . . . .
P4 P 0.15659(5) 0.38292(5) 0.26082(4) 0.03212(17) Uani 1 1 d . . . . .
F1 F 0.53225(12) 0.18567(15) 0.47782(9) 0.0440(5) Uani 1 1 d . . . . .
F2 F 0.46678(11) 0.23900(14) 0.55052(8) 0.0387(4) Uani 1 1 d . . . . .
F3 F 0.51392(14) 0.33107(14) 0.48521(9) 0.0494(5) Uani 1 1 d . . . . .
F4 F 0.2427(2) -0.2011(3) 0.40007(15) 0.1101(13) Uani 1 1 d . . . . .
F5 F 0.37343(19) -0.1886(2) 0.39712(12) 0.0805(9) Uani 1 1 d . . . . .
F6 F 0.3060(2) -0.0712(2) 0.42044(11) 0.0845(10) Uani 1 1 d . . . . .
O1 O 0.40218(13) 0.24942(14) 0.37548(9) 0.0297(4) Uani 1 1 d . . . . .
O2 O 0.35083(15) 0.14842(16) 0.45186(12) 0.0435(6) Uani 1 1 d . . . . .
O3 O 0.33088(15) 0.31550(18) 0.45759(10) 0.0443(6) Uani 1 1 d . . . . .
O4 O 0.34883(18) -0.05453(18) 0.29205(12) 0.0516(6) Uani 1 1 d . . . . .
O5 O 0.20156(17) -0.0694(2) 0.29539(13) 0.0546(7) Uani 1 1 d . . . . .
O6 O 0.28334(15) -0.20197(15) 0.26938(11) 0.0404(5) Uani 1 1 d . . . . .
C1 C 0.50954(17) 0.09303(18) 0.20038(13) 0.0246(5) Uani 1 1 d . . . . .
C2 C 0.46315(17) 0.01782(19) 0.17386(13) 0.0267(6) Uani 1 1 d . . . . .
H2 H 0.417842 -0.005059 0.193221 0.032 Uiso 1 1 calc R U . . .
C3 C 0.48324(19) -0.0235(2) 0.11920(14) 0.0314(6) Uani 1 1 d . . . . .
H3 H 0.451660 -0.074611 0.101238 0.038 Uiso 1 1 calc R U . . .
C4 C 0.54955(19) 0.0099(2) 0.09086(14) 0.0315(6) Uani 1 1 d . . . . .
H4 H 0.563359 -0.018202 0.053493 0.038 Uiso 1 1 calc R U . . .
C5 C 0.5956(2) 0.0847(2) 0.11748(14) 0.0315(6) Uani 1 1 d . . . . .
H5 H 0.640975 0.107438 0.098112 0.038 Uiso 1 1 calc R U . . .
C6 C 0.57603(19) 0.12619(19) 0.17191(14) 0.0275(6) Uani 1 1 d . . . . .
H6 H 0.607858 0.177147 0.189785 0.033 Uiso 1 1 calc R U . . .
C7 C 0.54725(17) 0.09328(18) 0.33685(13) 0.0245(5) Uani 1 1 d . . . . .
C8 C 0.63298(19) 0.1108(2) 0.34546(14) 0.0304(6) Uani 1 1 d . . . . .
H8 H 0.656390 0.150389 0.317118 0.036 Uiso 1 1 calc R U . . .
C9 C 0.6839(2) 0.0701(2) 0.39572(15) 0.0342(7) Uani 1 1 d . . . . .
H9 H 0.742281 0.081733 0.401718 0.041 Uiso 1 1 calc R U . . .
C10 C 0.6494(2) 0.0124(2) 0.43713(14) 0.0338(7) Uani 1 1 d . . . . .
H10 H 0.684231 -0.014812 0.471649 0.041 Uiso 1 1 calc R U . . .
C11 C 0.5647(2) -0.0055(2) 0.42837(14) 0.0328(6) Uani 1 1 d . . . . .
H11 H 0.541597 -0.045467 0.456624 0.039 Uiso 1 1 calc R U . . .
C12 C 0.51326(19) 0.03472(19) 0.37850(13) 0.0277(6) Uani 1 1 d . . . . .
H12 H 0.455024 0.022458 0.372671 0.033 Uiso 1 1 calc R U . . .
C13 C 0.51164(17) 0.26570(18) 0.26802(13) 0.0252(5) Uani 1 1 d . . . . .
H13A H 0.506191 0.296452 0.308611 0.030 Uiso 1 1 calc R U . . .
H13B H 0.570716 0.269633 0.260917 0.030 Uiso 1 1 calc R U . . .
C14 C 0.45587(17) 0.31406(19) 0.21404(14) 0.0266(6) Uani 1 1 d . . . . .
H14A H 0.464028 0.285231 0.173338 0.032 Uiso 1 1 calc R U . . .
H14B H 0.472263 0.379731 0.212545 0.032 Uiso 1 1 calc R U . . .
C15 C 0.28926(19) 0.31114(19) 0.14403(13) 0.0293(6) Uani 1 1 d . . . . .
H15A H 0.229892 0.326065 0.145670 0.035 Uiso 1 1 calc R U . . .
H15B H 0.313159 0.360857 0.120323 0.035 Uiso 1 1 calc R U . . .
C16 C 0.29502(19) 0.2188(2) 0.10915(13) 0.0296(6) Uani 1 1 d . . . . .
H16A H 0.353883 0.206624 0.103936 0.036 Uiso 1 1 calc R U . . .
H16B H 0.262179 0.222821 0.066558 0.036 Uiso 1 1 calc R U . . .
C17 C 0.1452(2) 0.14858(19) 0.15181(16) 0.0322(7) Uani 1 1 d . . . . .
C18 C 0.1066(2) 0.1192(2) 0.20282(16) 0.0382(7) Uani 1 1 d . . . . .
H18 H 0.138092 0.086502 0.236547 0.046 Uiso 1 1 calc R U . . .
C19 C 0.0231(2) 0.1373(3) 0.2048(2) 0.0519(10) Uani 1 1 d . . . . .
H19 H -0.002771 0.116859 0.239670 0.062 Uiso 1 1 calc R U . . .
C20 C -0.0223(2) 0.1849(3) 0.1561(2) 0.0603(11) Uani 1 1 d . . . . .
H20 H -0.079456 0.198262 0.157510 0.072 Uiso 1 1 calc R U . . .
C21 C 0.0149(3) 0.2135(3) 0.1051(2) 0.0634(11) Uani 1 1 d . . . . .
H21 H -0.017035 0.246359 0.071620 0.076 Uiso 1 1 calc R U . . .
C22 C 0.0987(2) 0.1946(3) 0.10202(19) 0.0459(8) Uani 1 1 d . . . . .
H22 H 0.123608 0.213124 0.066295 0.055 Uiso 1 1 calc R U . . .
C23 C 0.25927(17) 0.02158(19) 0.10360(13) 0.0275(6) Uani 1 1 d . . . . .
C24 C 0.2549(2) 0.0260(2) 0.03866(15) 0.0364(7) Uani 1 1 d . . . . .
H24 H 0.251645 0.084208 0.017992 0.044 Uiso 1 1 calc R U . . .
C25 C 0.2553(2) -0.0545(2) 0.00364(16) 0.0440(8) Uani 1 1 d . . . . .
H25 H 0.251461 -0.051008 -0.041060 0.053 Uiso 1 1 calc R U . . .
C26 C 0.2611(2) -0.1397(2) 0.03288(17) 0.0410(8) Uani 1 1 d . . . . .
H26 H 0.261812 -0.194418 0.008505 0.049 Uiso 1 1 calc R U . . .
C27 C 0.2657(2) -0.1446(2) 0.09739(18) 0.0388(8) Uani 1 1 d . . . . .
H27 H 0.269449 -0.203011 0.117780 0.047 Uiso 1 1 calc R U . . .
C28 C 0.26510(19) -0.0648(2) 0.13290(15) 0.0324(6) Uani 1 1 d . . . . .
H28 H 0.268647 -0.068729 0.177568 0.039 Uiso 1 1 calc R U . . .
C29 C 0.32742(18) 0.4133(2) 0.26616(14) 0.0299(6) Uani 1 1 d . . . . .
H29A H 0.379825 0.430031 0.293402 0.036 Uiso 1 1 calc R U . . .
H29B H 0.315107 0.463017 0.234464 0.036 Uiso 1 1 calc R U . . .
C30 C 0.25728(19) 0.4108(2) 0.30702(14) 0.0328(6) Uani 1 1 d . . . . .
H30A H 0.253422 0.471541 0.327523 0.039 Uiso 1 1 calc R U . . .
H30B H 0.270566 0.364063 0.340714 0.039 Uiso 1 1 calc R U . . .
C31 C 0.13576(19) 0.4884(2) 0.21209(15) 0.0341(6) Uani 1 1 d . . . . .
C32 C 0.0872(2) 0.4782(2) 0.15361(17) 0.0413(7) Uani 1 1 d . . . . .
H32 H 0.068064 0.418744 0.139599 0.050 Uiso 1 1 calc R U . . .
C33 C 0.0663(2) 0.5558(3) 0.11511(17) 0.0468(9) Uani 1 1 d . . . . .
H33 H 0.032477 0.548986 0.075331 0.056 Uiso 1 1 calc R U . . .
C34 C 0.0948(2) 0.6413(2) 0.13526(19) 0.0446(8) Uani 1 1 d . . . . .
H34 H 0.080434 0.693785 0.109406 0.054 Uiso 1 1 calc R U . . .
C35 C 0.1440(2) 0.6516(2) 0.19247(19) 0.0430(8) Uani 1 1 d . . . . .
H35 H 0.164011 0.710984 0.205930 0.052 Uiso 1 1 calc R U . . .
C36 C 0.1645(2) 0.5756(2) 0.23054(16) 0.0368(7) Uani 1 1 d . . . . .
H36 H 0.198834 0.583308 0.270000 0.044 Uiso 1 1 calc R U . . .
C37 C 0.0839(2) 0.3989(2) 0.31873(15) 0.0341(6) Uani 1 1 d . . . . .
C38 C -0.0009(2) 0.3846(2) 0.29729(16) 0.0387(7) Uani 1 1 d . . . . .
H38 H -0.018294 0.368616 0.254375 0.046 Uiso 1 1 calc R U . . .
C39 C -0.0594(2) 0.3936(2) 0.33838(17) 0.0397(7) Uani 1 1 d . . . . .
H39 H -0.116802 0.384576 0.323037 0.048 Uiso 1 1 calc R U . . .
C40 C -0.0363(2) 0.4154(2) 0.40074(18) 0.0436(8) Uani 1 1 d . . . . .
H40 H -0.077141 0.420423 0.428534 0.052 Uiso 1 1 calc R U . . .
C41 C 0.0473(2) 0.4300(3) 0.42282(18) 0.0503(9) Uani 1 1 d . . . . .
H41 H 0.064075 0.445466 0.465915 0.060 Uiso 1 1 calc R U . . .
C42 C 0.1071(2) 0.4221(3) 0.38165(18) 0.0457(8) Uani 1 1 d . . . . .
H42 H 0.164263 0.432651 0.397002 0.055 Uiso 1 1 calc R U . . .
C43 C 0.47807(19) 0.24929(19) 0.49020(13) 0.0282(6) Uani 1 1 d . . . . .
C44 C 0.3014(3) -0.1454(3) 0.38425(18) 0.0513(10) Uani 1 1 d . . . . .
Cl1 Cl 0.12991(6) 0.19423(8) 0.38554(7) 0.0701(3) Uani 1 1 d . . . . .
Cl2 Cl 0.13912(7) 0.07025(12) 0.49309(5) 0.0847(4) Uani 1 1 d . . . . .
C45 C 0.1608(2) 0.0849(3) 0.41465(18) 0.0483(8) Uani 1 1 d . . . . .
H45A H 0.221335 0.076946 0.413643 0.058 Uiso 1 1 calc R U . . .
H45B H 0.130901 0.037047 0.387202 0.058 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 P1 2.7085(7) . ?
Sn1 P2 2.7055(7) . ?
Sn1 P3 2.8412(7) . ?
Sn1 O1 2.698(2) . ?
Sn1 O4 2.968(3) . ?
S1 O1 1.461(2) . ?
S1 O2 1.435(2) . ?
S1 O3 1.435(2) . ?
S1 C43 1.825(3) . ?
S2 O4 1.446(3) . ?
S2 O5 1.441(3) . ?
S2 O6 1.428(2) . ?
S2 C44 1.807(4) . ?
P1 C1 1.811(3) . ?
P1 C7 1.806(3) . ?
P1 C13 1.832(3) . ?
P2 C14 1.839(3) . ?
P2 C15 1.830(3) . ?
P2 C29 1.830(3) . ?
P3 C16 1.832(3) . ?
P3 C17 1.817(3) . ?
P3 C23 1.823(3) . ?
P4 C30 1.830(3) . ?
P4 C31 1.855(3) . ?
P4 C37 1.836(3) . ?
F1 C43 1.324(3) . ?
F2 C43 1.335(3) . ?
F3 C43 1.331(3) . ?
F4 C44 1.325(5) . ?
F5 C44 1.319(5) . ?
F6 C44 1.321(5) . ?
C1 C2 1.399(4) . ?
C1 C6 1.393(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.391(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.390(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.392(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.385(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.397(4) . ?
C7 C12 1.397(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.392(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.389(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.383(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.386(4) . ?
C12 H12 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.533(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.541(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.395(5) . ?
C17 C22 1.387(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.383(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.375(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.379(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.393(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.381(4) . ?
C23 C28 1.397(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.387(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.382(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.372(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.385(4) . ?
C28 H28 0.9500 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.525(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.389(5) . ?
C31 C36 1.385(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.407(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.372(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.371(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.383(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.401(5) . ?
C37 C42 1.386(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.384(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.370(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.387(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.399(5) . ?
C42 H42 0.9500 . ?
Cl1 C45 1.750(4) . ?
Cl2 C45 1.772(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?

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
P1 Sn1 P3 96.68(2) . . ?
P1 Sn1 O4 79.87(6) . . ?
P2 Sn1 P1 74.31(2) . . ?
P2 Sn1 P3 72.82(2) . . ?
P2 Sn1 O4 145.99(5) . . ?
P3 Sn1 O4 88.86(5) . . ?
O1 Sn1 P1 70.09(5) . . ?
O1 Sn1 P2 76.19(4) . . ?
O1 Sn1 P3 148.64(4) . . ?
O1 Sn1 O4 115.21(7) . . ?
O1 S1 C43 103.22(13) . . ?
O2 S1 O1 113.62(14) . . ?
O2 S1 O3 117.14(16) . . ?
O2 S1 C43 103.19(13) . . ?
O3 S1 O1 113.77(13) . . ?
O3 S1 C43 103.59(14) . . ?
O4 S2 C44 104.04(19) . . ?
O5 S2 O4 112.70(18) . . ?
O5 S2 C44 103.75(18) . . ?
O6 S2 O4 113.59(15) . . ?
O6 S2 O5 116.60(16) . . ?
O6 S2 C44 104.37(16) . . ?
C1 P1 Sn1 117.17(9) . . ?
C1 P1 C13 104.91(13) . . ?
C7 P1 Sn1 115.05(9) . . ?
C7 P1 C1 106.35(12) . . ?
C7 P1 C13 106.64(13) . . ?
C13 P1 Sn1 105.80(9) . . ?
C14 P2 Sn1 110.11(9) . . ?
C15 P2 Sn1 111.89(9) . . ?
C15 P2 C14 104.27(14) . . ?
C29 P2 Sn1 116.72(10) . . ?
C29 P2 C14 103.23(13) . . ?
C29 P2 C15 109.57(13) . . ?
C16 P3 Sn1 108.33(9) . . ?
C17 P3 Sn1 101.19(11) . . ?
C17 P3 C16 104.79(14) . . ?
C17 P3 C23 105.40(13) . . ?
C23 P3 Sn1 128.92(10) . . ?
C23 P3 C16 105.88(13) . . ?
C30 P4 C31 101.54(14) . . ?
C30 P4 C37 102.36(15) . . ?
C37 P4 C31 101.00(14) . . ?
S1 O1 Sn1 116.49(11) . . ?
S2 O4 Sn1 118.64(16) . . ?
C2 C1 P1 118.3(2) . . ?
C6 C1 P1 122.0(2) . . ?
C6 C1 C2 119.7(3) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.1(3) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0(3) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.7(3) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.6(3) . . ?
C6 C5 H5 119.7 . . ?
C1 C6 H6 120.1 . . ?
C5 C6 C1 119.8(3) . . ?
C5 C6 H6 120.1 . . ?
C8 C7 P1 120.3(2) . . ?
C12 C7 P1 119.8(2) . . ?
C12 C7 C8 119.9(3) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.7(3) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 119.9(3) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.4(3) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.2(3) . . ?
C12 C11 H11 119.9 . . ?
C7 C12 H12 120.1 . . ?
C11 C12 C7 119.9(3) . . ?
C11 C12 H12 120.1 . . ?
P1 C13 H13A 109.8 . . ?
P1 C13 H13B 109.8 . . ?
H13A C13 H13B 108.3 . . ?
C14 C13 P1 109.35(19) . . ?
C14 C13 H13A 109.8 . . ?
C14 C13 H13B 109.8 . . ?
P2 C14 H14A 109.4 . . ?
P2 C14 H14B 109.4 . . ?
C13 C14 P2 111.28(19) . . ?
C13 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
P2 C15 H15A 109.3 . . ?
P2 C15 H15B 109.3 . . ?
H15A C15 H15B 108.0 . . ?
C16 C15 P2 111.5(2) . . ?
C16 C15 H15A 109.3 . . ?
C16 C15 H15B 109.3 . . ?
P3 C16 H16A 109.4 . . ?
P3 C16 H16B 109.4 . . ?
C15 C16 P3 110.99(19) . . ?
C15 C16 H16A 109.4 . . ?
C15 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C18 C17 P3 118.2(3) . . ?
C22 C17 P3 122.3(3) . . ?
C22 C17 C18 119.5(3) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.8(4) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 120.2 . . ?
C20 C19 C18 119.5(4) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.3(4) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 119.6 . . ?
C20 C21 C22 120.8(4) . . ?
C22 C21 H21 119.6 . . ?
C17 C22 C21 119.1(4) . . ?
C17 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C24 C23 P3 122.8(2) . . ?
C24 C23 C28 118.9(3) . . ?
C28 C23 P3 118.3(2) . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 119.9(3) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 120.9(3) . . ?
C26 C25 H25 119.5 . . ?
C25 C26 H26 120.3 . . ?
C27 C26 C25 119.5(3) . . ?
C27 C26 H26 120.3 . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.2(3) . . ?
C28 C27 H27 119.9 . . ?
C23 C28 H28 119.7 . . ?
C27 C28 C23 120.6(3) . . ?
C27 C28 H28 119.7 . . ?
P2 C29 H29A 108.3 . . ?
P2 C29 H29B 108.3 . . ?
H29A C29 H29B 107.4 . . ?
C30 C29 P2 115.9(2) . . ?
C30 C29 H29A 108.3 . . ?
C30 C29 H29B 108.3 . . ?
P4 C30 H30A 109.2 . . ?
P4 C30 H30B 109.2 . . ?
C29 C30 P4 112.0(2) . . ?
C29 C30 H30A 109.2 . . ?
C29 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
C32 C31 P4 117.0(3) . . ?
C36 C31 P4 124.4(2) . . ?
C36 C31 C32 118.6(3) . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 120.1(3) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.7(3) . . ?
C34 C33 H33 120.1 . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.5(3) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.0(3) . . ?
C36 C35 H35 120.0 . . ?
C31 C36 H36 119.5 . . ?
C35 C36 C31 121.1(3) . . ?
C35 C36 H36 119.5 . . ?
C38 C37 P4 116.8(2) . . ?
C42 C37 P4 124.9(3) . . ?
C42 C37 C38 118.3(3) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 C37 120.3(3) . . ?
C39 C38 H38 119.9 . . ?
C38 C39 H39 119.3 . . ?
C40 C39 C38 121.3(3) . . ?
C40 C39 H39 119.3 . . ?
C39 C40 H40 120.4 . . ?
C39 C40 C41 119.2(3) . . ?
C41 C40 H40 120.4 . . ?
C40 C41 H41 120.0 . . ?
C40 C41 C42 120.0(3) . . ?
C42 C41 H41 120.0 . . ?
C37 C42 C41 120.8(3) . . ?
C37 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
F1 C43 S1 112.23(19) . . ?
F1 C43 F2 107.3(2) . . ?
F1 C43 F3 107.3(3) . . ?
F2 C43 S1 110.3(2) . . ?
F3 C43 S1 112.3(2) . . ?
F3 C43 F2 107.2(2) . . ?
F4 C44 S2 110.8(3) . . ?
F5 C44 S2 110.7(3) . . ?
F5 C44 F4 107.5(4) . . ?
F5 C44 F6 106.7(3) . . ?
F6 C44 S2 111.6(3) . . ?
F6 C44 F4 109.4(4) . . ?
Cl1 C45 Cl2 111.1(2) . . ?
Cl1 C45 H45A 109.4 . . ?
Cl1 C45 H45B 109.4 . . ?
Cl2 C45 H45A 109.4 . . ?
Cl2 C45 H45B 109.4 . . ?
H45A C45 H45B 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sn1 P1 C1 C2 -34.2(2) . . . . ?
Sn1 P1 C1 C6 145.7(2) . . . . ?
Sn1 P1 C7 C8 -161.64(19) . . . . ?
Sn1 P1 C7 C12 19.3(2) . . . . ?
Sn1 P1 C13 C14 -55.90(19) . . . . ?
Sn1 P2 C14 C13 -31.9(2) . . . . ?
Sn1 P2 C15 C16 -43.2(2) . . . . ?
Sn1 P2 C29 C30 -32.9(2) . . . . ?
Sn1 P3 C16 C15 -42.5(2) . . . . ?
Sn1 P3 C17 C18 -36.9(2) . . . . ?
Sn1 P3 C17 C22 143.7(3) . . . . ?
Sn1 P3 C23 C24 -156.9(2) . . . . ?
Sn1 P3 C23 C28 24.4(3) . . . . ?
P1 C1 C2 C3 179.7(2) . . . . ?
P1 C1 C6 C5 -179.7(2) . . . . ?
P1 C7 C8 C9 -179.3(2) . . . . ?
P1 C7 C12 C11 179.3(2) . . . . ?
P1 C13 C14 P2 58.3(2) . . . . ?
P2 C15 C16 P3 56.7(3) . . . . ?
P2 C29 C30 P4 -59.4(3) . . . . ?
P3 C17 C18 C19 179.2(3) . . . . ?
P3 C17 C22 C21 -178.4(3) . . . . ?
P3 C23 C24 C25 -177.8(3) . . . . ?
P3 C23 C28 C27 178.1(2) . . . . ?
P4 C31 C32 C33 177.6(3) . . . . ?
P4 C31 C36 C35 -177.8(3) . . . . ?
P4 C37 C38 C39 178.8(3) . . . . ?
P4 C37 C42 C41 -178.0(3) . . . . ?
O1 S1 C43 F1 -58.8(2) . . . . ?
O1 S1 C43 F2 -178.37(18) . . . . ?
O1 S1 C43 F3 62.1(2) . . . . ?
O2 S1 O1 Sn1 33.00(17) . . . . ?
O2 S1 C43 F1 59.8(2) . . . . ?
O2 S1 C43 F2 -59.8(2) . . . . ?
O2 S1 C43 F3 -179.3(2) . . . . ?
O3 S1 O1 Sn1 -104.45(15) . . . . ?
O3 S1 C43 F1 -177.6(2) . . . . ?
O3 S1 C43 F2 62.8(2) . . . . ?
O3 S1 C43 F3 -56.7(2) . . . . ?
O4 S2 C44 F4 179.2(3) . . . . ?
O4 S2 C44 F5 -61.7(3) . . . . ?
O4 S2 C44 F6 57.0(4) . . . . ?
O5 S2 O4 Sn1 9.1(2) . . . . ?
O5 S2 C44 F4 61.1(3) . . . . ?
O5 S2 C44 F5 -179.8(3) . . . . ?
O5 S2 C44 F6 -61.1(4) . . . . ?
O6 S2 O4 Sn1 144.53(14) . . . . ?
O6 S2 C44 F4 -61.5(3) . . . . ?
O6 S2 C44 F5 57.7(3) . . . . ?
O6 S2 C44 F6 176.4(3) . . . . ?
C1 P1 C7 C8 66.9(2) . . . . ?
C1 P1 C7 C12 -112.2(2) . . . . ?
C1 P1 C13 C14 68.6(2) . . . . ?
C1 C2 C3 C4 0.0(4) . . . . ?
C2 C1 C6 C5 0.2(4) . . . . ?
C2 C3 C4 C5 0.1(4) . . . . ?
C3 C4 C5 C6 -0.1(4) . . . . ?
C4 C5 C6 C1 -0.1(4) . . . . ?
C6 C1 C2 C3 -0.2(4) . . . . ?
C7 P1 C1 C2 96.1(2) . . . . ?
C7 P1 C1 C6 -84.0(2) . . . . ?
C7 P1 C13 C14 -178.84(18) . . . . ?
C7 C8 C9 C10 -0.1(4) . . . . ?
C8 C7 C12 C11 0.3(4) . . . . ?
C8 C9 C10 C11 0.6(4) . . . . ?
C9 C10 C11 C12 -0.6(4) . . . . ?
C10 C11 C12 C7 0.2(4) . . . . ?
C12 C7 C8 C9 -0.3(4) . . . . ?
C13 P1 C1 C2 -151.1(2) . . . . ?
C13 P1 C1 C6 28.8(3) . . . . ?
C13 P1 C7 C8 -44.7(3) . . . . ?
C13 P1 C7 C12 136.3(2) . . . . ?
C14 P2 C15 C16 75.8(2) . . . . ?
C14 P2 C29 C30 -153.8(2) . . . . ?
C15 P2 C14 C13 -152.07(19) . . . . ?
C15 P2 C29 C30 95.6(2) . . . . ?
C16 P3 C17 C18 -149.5(2) . . . . ?
C16 P3 C17 C22 31.1(3) . . . . ?
C16 P3 C23 C24 -26.4(3) . . . . ?
C16 P3 C23 C28 155.0(2) . . . . ?
C17 P3 C16 C15 64.9(2) . . . . ?
C17 P3 C23 C24 84.3(3) . . . . ?
C17 P3 C23 C28 -94.3(3) . . . . ?
C17 C18 C19 C20 -0.2(6) . . . . ?
C18 C17 C22 C21 2.2(5) . . . . ?
C18 C19 C20 C21 0.9(6) . . . . ?
C19 C20 C21 C22 0.0(7) . . . . ?
C20 C21 C22 C17 -1.6(6) . . . . ?
C22 C17 C18 C19 -1.4(5) . . . . ?
C23 P3 C16 C15 176.1(2) . . . . ?
C23 P3 C17 C18 99.0(3) . . . . ?
C23 P3 C17 C22 -80.4(3) . . . . ?
C23 C24 C25 C26 -0.9(5) . . . . ?
C24 C23 C28 C27 -0.6(5) . . . . ?
C24 C25 C26 C27 0.6(6) . . . . ?
C25 C26 C27 C28 -0.3(5) . . . . ?
C26 C27 C28 C23 0.3(5) . . . . ?
C28 C23 C24 C25 0.8(5) . . . . ?
C29 P2 C14 C13 93.4(2) . . . . ?
C29 P2 C15 C16 -174.3(2) . . . . ?
C30 P4 C31 C32 151.7(2) . . . . ?
C30 P4 C31 C36 -29.1(3) . . . . ?
C30 P4 C37 C38 178.6(2) . . . . ?
C30 P4 C37 C42 -2.7(3) . . . . ?
C31 P4 C30 C29 -69.1(2) . . . . ?
C31 P4 C37 C38 74.0(3) . . . . ?
C31 P4 C37 C42 -107.3(3) . . . . ?
C31 C32 C33 C34 0.8(5) . . . . ?
C32 C31 C36 C35 1.4(5) . . . . ?
C32 C33 C34 C35 0.4(5) . . . . ?
C33 C34 C35 C36 -0.6(5) . . . . ?
C34 C35 C36 C31 -0.3(5) . . . . ?
C36 C31 C32 C33 -1.6(5) . . . . ?
C37 P4 C30 C29 -173.2(2) . . . . ?
C37 P4 C31 C32 -103.1(3) . . . . ?
C37 P4 C31 C36 76.2(3) . . . . ?
C37 C38 C39 C40 -0.9(5) . . . . ?
C38 C37 C42 C41 0.6(5) . . . . ?
C38 C39 C40 C41 1.0(5) . . . . ?
C39 C40 C41 C42 -0.3(6) . . . . ?
C40 C41 C42 C37 -0.5(6) . . . . ?
C42 C37 C38 C39 0.0(5) . . . . ?
C43 S1 O1 Sn1 144.01(12) . . . . ?
C44 S2 O4 Sn1 -102.62(17) . . . . ?

_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 2.956
_oxdiff_exptl_absorpt_empirical_full_min 0.627
####################################################################### 
# 
# 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_[Sn(MeC(CH2PPh2)3)][BArF]2
_database_code_depnum_ccdc_archive 'CCDC 2216198'
loop_
_audit_author_name
_audit_author_address
'Robert Bannister'
;University of Southampton
United Kingdom
;
_audit_update_record             
;
2022-10-28 deposited with the CCDC.	2023-01-23 downloaded from the CCDC.
;
#krc134_1a
_audit_creation_date             2022-10-27
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C41 H39 P3 Sn, 2(C32 H12 B F24), 0.5(C H2 Cl2)'
_chemical_formula_sum            'C105.50 H64 B2 Cl F48 P3 Sn'
_chemical_formula_weight         2512.23
_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'
B B 0.0013 0.0007 '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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.7643(2)
_cell_length_b                   16.7092(2)
_cell_length_c                   26.6628(3)
_cell_angle_alpha                78.5010(10)
_cell_angle_beta                 89.4220(10)
_cell_angle_gamma                69.6880(10)
_cell_volume                     5215.19(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    70608
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      31.4130
_cell_measurement_theta_min      3.1740
_shelx_estimated_absorpt_T_max   0.956
_shelx_estimated_absorpt_T_min   0.915
_exptl_absorpt_coefficient_mu    0.451
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49043
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.70a (Rigaku Oxford Diffraction, 2022)
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    1.600
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2502
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.908
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            141657
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.908
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.606
_diffrn_reflns_theta_min         2.986
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -33.00  80.00   1.00   10.00    --   -8.50  19.00-150.00  113
  2  ω    -97.00  17.00   1.00   10.00    --   -8.50 -60.00  30.00  114
  3  ω    -97.00  17.00   1.00   10.00    --   -8.50 -60.00-120.00  114
  4  ω    -97.00  17.00   1.00   10.00    --   -8.50 -60.00 120.00  114
  5  ω    -97.00  11.00   1.00   10.00    --   -8.50 -38.00 -60.00  108
  6  ω    -33.00  72.00   1.00   10.00    --   -8.50  57.00 -90.00  105
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_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                27908
_reflns_number_total             31821
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.70a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.70a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.70a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.919
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1572
_refine_ls_number_reflns         31821
_refine_ls_number_restraints     1784
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0443
_refine_ls_restrained_S_all      1.104
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0414P)²+5.2822P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0987
_refine_ls_wR_factor_ref         0.1032
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl1-Cl2
 2.92 with sigma of 0.04
 C77-F23 \\sim C77-F25
 with sigma of 0.02
 C77-F47 \\sim C77-F49
 with sigma of 0.02
 C77-F45 \\sim C77-F3
 with sigma of 0.02
 C45-F11 \\sim C45-F53
 with sigma of 0.02
 C45-F21 \\sim C45-F13
 with sigma of 0.02
 C45-F43 \\sim C45-F51
 with sigma of 0.02
 C45-F21 \\sim C45-F43 \\sim C45-F11 \\sim C45-F51 \\sim C45-F13 \\sim C45-F53
 with sigma of 0.02
 F21-F43 \\sim F21-F11 \\sim F43-F11 \\sim F51-F13 \\sim F51-F53 \\sim F13-F53
 with sigma of 0.04
 F45-F23 \\sim F45-F47 \\sim F23-F47 \\sim F3-F49 \\sim F3-F25 \\sim F49-F25
 with sigma of 0.04
 C77-F45 \\sim C77-F23 \\sim C77-F47 \\sim C77-F3 \\sim C77-F49 \\sim C77-F25
 with sigma of 0.02
 F54-F60 \\sim F54-F31 \\sim F60-F31 \\sim F27-F55 \\sim F27-F7 \\sim F55-F7
 with sigma of 0.04
 F31-C80 \\sim F7-C80
 with sigma of 0.02
 F54-C80 \\sim F55-C80
 with sigma of 0.02
 C80-F54 \\sim C80-F60 \\sim C80-F31 \\sim C80-F27 \\sim C80-F55 \\sim C80-F7
 with sigma of 0.02
 F60-C80 \\sim F27-C80
 with sigma of 0.02
 F33-C56 \\sim F59-C56
 with sigma of 0.02
 F2-F35 \\sim F2-F33 \\sim F35-F33 \\sim F57-F29 \\sim F57-F59 \\sim F29-F59
 with sigma of 0.04
 F35-C56 \\sim F57-C56
 with sigma of 0.02
 C56-F2 \\sim C56-F35 \\sim C56-F33 \\sim C56-F57 \\sim C56-F29 \\sim C56-F59
 with sigma of 0.02
 F2-C56 \\sim F29-C56
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Cl1 \\sim Cl2 \\sim C106: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
C77 \\sim F23 \\sim F45 \\sim F47 \\sim F3 \\sim F25 \\sim F49: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
C80 \\sim F31 \\sim F54 \\sim F60 \\sim F7 \\sim F27 \\sim F55: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
C45 \\sim F11 \\sim F21 \\sim F43 \\sim F13 \\sim F51 \\sim F53: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.01 within 2A
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F17, F37, F38, C93
 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.001
 C77, F23, F45, F47, F3, F25, F49
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
 C45, F11, F21, F43, F13, F51, F53
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 F1, F4, F6, F8, F12, F17, F18, F20, F30, F34, F36, F37, F38, F40, F42, F46,
 F48, F58, C74, C75, H75, C76, C77, C78, H78, C79, C80, C81, H81, C82, C83, H83,
  C84, C85, C86, H86, C87, C88, C89, H89, C90, C91, H91, C92, C93, C94, H94,
 C95, C96, C97, H97, C98, C99, H99, C100, C101, C102, H102, C103, C104, C105,
 H105, B2, F23, F31, F45, F47, F54, F60, F3, F7, F25, F27, F49, F55, F5, F9,
 F10, F14, F15, F16, F19, F22, F24, F26, F28, F32, F39, F41, F44, F50, F52, F56,
  C42, C43, H43, C44, C45, C46, H46, C47, C48, C49, H49, C50, C51, H51, C52,
 C53, C54, H54, C55, C56, C57, H57, C58, C59, H59, C60, C61, C62, H62, C63, C64,
  C65, H65, C66, C67, H67, C68, C69, C70, H70, C71, C72, C73, H73, B1, F2, F11,
 F21, F33, F35, F43, F13, F29, F51, F53, F57, F59
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(F3)=Sof(F25)=Sof(F49)=1-FVAR(1)
 Sof(F23)=Sof(F45)=Sof(F47)=FVAR(1)
 Sof(F13)=Sof(F51)=Sof(F53)=1-FVAR(2)
 Sof(F11)=Sof(F21)=Sof(F43)=FVAR(2)
 Sof(F7)=Sof(F27)=Sof(F55)=1-FVAR(3)
 Sof(F31)=Sof(F54)=Sof(F60)=FVAR(3)
 Sof(F29)=Sof(F57)=Sof(F59)=1-FVAR(4)
 Sof(F2)=Sof(F33)=Sof(F35)=FVAR(4)
 Fixed Sof: Cl1(0.5) Cl2(0.5) C106(0.5) H10A(0.5) H10B(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C16(H16A,H16B), C29(H29A,H29B), C106(H10A,H10B)
6.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24),
  C25(H25), C26(H26), C27(H27), C28(H28), C31(H31), C32(H32), C33(H33),
 C34(H34), C35(H35), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C75(H75),
  C78(H78), C81(H81), C83(H83), C86(H86), C89(H89), C91(H91), C94(H94),
 C97(H97), C99(H99), C102(H102), C105(H105), C43(H43), C46(H46), C49(H49),
 C51(H51), C54(H54), C57(H57), C59(H59), C62(H62), C65(H65), C67(H67), C70(H70),
  C73(H73)
6.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 1.04079(2) -0.34085(2) 0.17719(2) 0.01666(3) Uani 1 1 d . . . . .
P1 P 1.00834(4) -0.27785(3) 0.26176(2) 0.01527(8) Uani 1 1 d . . . . .
P2 P 1.19208(3) -0.47208(3) 0.23782(2) 0.01518(8) Uani 1 1 d . . . . .
P3 P 0.91318(4) -0.42393(3) 0.22227(2) 0.01606(8) Uani 1 1 d . . . . .
C1 C 1.04017(15) -0.49932(12) 0.37732(6) 0.0196(3) Uani 1 1 d . . . . .
H1A H 1.096148 -0.489388 0.397726 0.029 Uiso 1 1 calc R U . . .
H1B H 1.060001 -0.562080 0.379302 0.029 Uiso 1 1 calc R U . . .
H1C H 0.966396 -0.476076 0.390741 0.029 Uiso 1 1 calc R U . . .
C2 C 1.03696(13) -0.45266(11) 0.32081(6) 0.0151(3) Uani 1 1 d . . . . .
C3 C 0.99605(14) -0.35339(11) 0.32006(6) 0.0172(3) Uani 1 1 d . . . . .
H3A H 1.037489 -0.345211 0.348660 0.021 Uiso 1 1 calc R U . . .
H3B H 0.916154 -0.334947 0.327769 0.021 Uiso 1 1 calc R U . . .
C4 C 0.88287(14) -0.18212(11) 0.25382(7) 0.0187(3) Uani 1 1 d . . . . .
C5 C 0.82439(15) -0.14704(11) 0.20606(7) 0.0211(3) Uani 1 1 d . . . . .
H5 H 0.851886 -0.172261 0.177458 0.025 Uiso 1 1 calc R U . . .
C6 C 0.72567(16) -0.07503(12) 0.20027(8) 0.0250(4) Uani 1 1 d . . . . .
H6 H 0.685580 -0.051286 0.167736 0.030 Uiso 1 1 calc R U . . .
C7 C 0.68601(17) -0.03811(12) 0.24171(8) 0.0290(4) Uani 1 1 d . . . . .
H7 H 0.618213 0.010694 0.237702 0.035 Uiso 1 1 calc R U . . .
C8 C 0.7447(2) -0.07196(14) 0.28929(9) 0.0363(5) Uani 1 1 d . . . . .
H8 H 0.717373 -0.045824 0.317593 0.044 Uiso 1 1 calc R U . . .
C9 C 0.84327(18) -0.14383(13) 0.29564(8) 0.0305(4) Uani 1 1 d . . . . .
H9 H 0.883522 -0.166843 0.328161 0.037 Uiso 1 1 calc R U . . .
C10 C 1.12444(14) -0.24359(11) 0.27260(6) 0.0178(3) Uani 1 1 d . . . . .
C11 C 1.13637(16) -0.17580(12) 0.23557(7) 0.0219(3) Uani 1 1 d . . . . .
H11 H 1.083204 -0.148685 0.207079 0.026 Uiso 1 1 calc R U . . .
C12 C 1.22559(17) -0.14799(13) 0.24029(7) 0.0249(4) Uani 1 1 d . . . . .
H12 H 1.233153 -0.101493 0.215254 0.030 Uiso 1 1 calc R U . . .
C13 C 1.30376(16) -0.18814(13) 0.28162(7) 0.0252(4) Uani 1 1 d . . . . .
H13 H 1.365242 -0.169395 0.284639 0.030 Uiso 1 1 calc R U . . .
C14 C 1.29274(17) -0.25526(13) 0.31841(8) 0.0278(4) Uani 1 1 d . . . . .
H14 H 1.346862 -0.282719 0.346516 0.033 Uiso 1 1 calc R U . . .
C15 C 1.20251(16) -0.28274(12) 0.31441(7) 0.0240(4) Uani 1 1 d . . . . .
H15 H 1.194161 -0.328077 0.340122 0.029 Uiso 1 1 calc R U . . .
C16 C 1.15930(13) -0.48779(11) 0.30519(6) 0.0165(3) Uani 1 1 d . . . . .
H16A H 1.188945 -0.551386 0.319512 0.020 Uiso 1 1 calc R U . . .
H16B H 1.202831 -0.461702 0.322995 0.020 Uiso 1 1 calc R U . . .
C17 C 1.32591(14) -0.45842(12) 0.23685(7) 0.0195(3) Uani 1 1 d . . . . .
C18 C 1.33614(16) -0.38175(13) 0.20987(8) 0.0268(4) Uani 1 1 d . . . . .
H18 H 1.273419 -0.337599 0.190294 0.032 Uiso 1 1 calc R U . . .
C19 C 1.43799(19) -0.36963(15) 0.21150(10) 0.0363(5) Uani 1 1 d . . . . .
H19 H 1.445299 -0.317271 0.192917 0.044 Uiso 1 1 calc R U . . .
C20 C 1.52822(19) -0.43334(18) 0.24000(11) 0.0419(6) Uani 1 1 d . . . . .
H20 H 1.597628 -0.424494 0.241497 0.050 Uiso 1 1 calc R U . . .
C21 C 1.51897(19) -0.51034(19) 0.26655(11) 0.0476(6) Uani 1 1 d . . . . .
H21 H 1.582211 -0.554350 0.285847 0.057 Uiso 1 1 calc R U . . .
C22 C 1.41764(17) -0.52359(15) 0.26512(9) 0.0361(5) Uani 1 1 d . . . . .
H22 H 1.411104 -0.576528 0.283220 0.043 Uiso 1 1 calc R U . . .
C23 C 1.20848(15) -0.57127(12) 0.21623(7) 0.0208(3) Uani 1 1 d . . . . .
C24 C 1.18166(17) -0.64012(12) 0.24491(8) 0.0268(4) Uani 1 1 d . . . . .
H24 H 1.157059 -0.637639 0.278501 0.032 Uiso 1 1 calc R U . . .
C25 C 1.1908(2) -0.71262(15) 0.22443(10) 0.0399(5) Uani 1 1 d . . . . .
H25 H 1.171667 -0.759176 0.243859 0.048 Uiso 1 1 calc R U . . .
C26 C 1.2277(2) -0.71659(18) 0.17608(12) 0.0520(7) Uani 1 1 d . . . . .
H26 H 1.233079 -0.765762 0.162048 0.062 Uiso 1 1 calc R U . . .
C27 C 1.2570(3) -0.6497(2) 0.14767(11) 0.0545(7) Uani 1 1 d . . . . .
H27 H 1.284179 -0.653709 0.114616 0.065 Uiso 1 1 calc R U . . .
C28 C 1.2468(2) -0.57647(16) 0.16738(9) 0.0366(5) Uani 1 1 d . . . . .
H28 H 1.265938 -0.530125 0.147628 0.044 Uiso 1 1 calc R U . . .
C29 C 0.95374(14) -0.47702(11) 0.29017(6) 0.0172(3) Uani 1 1 d . . . . .
H29A H 0.884126 -0.466028 0.308648 0.021 Uiso 1 1 calc R U . . .
H29B H 0.986006 -0.540710 0.291964 0.021 Uiso 1 1 calc R U . . .
C30 C 0.90111(15) -0.50579(12) 0.18981(7) 0.0219(3) Uani 1 1 d . . . . .
C31 C 0.84024(18) -0.55796(13) 0.21096(8) 0.0288(4) Uani 1 1 d . . . . .
H31 H 0.806520 -0.551086 0.242499 0.035 Uiso 1 1 calc R U . . .
C32 C 0.8291(2) -0.61997(15) 0.18570(10) 0.0398(5) Uani 1 1 d . . . . .
H32 H 0.788381 -0.655976 0.200193 0.048 Uiso 1 1 calc R U . . .
C33 C 0.8770(2) -0.62945(17) 0.13978(11) 0.0471(6) Uani 1 1 d . . . . .
H33 H 0.868928 -0.671852 0.122626 0.057 Uiso 1 1 calc R U . . .
C34 C 0.9366(3) -0.5776(2) 0.11853(11) 0.0502(7) Uani 1 1 d . . . . .
H34 H 0.969230 -0.584354 0.086749 0.060 Uiso 1 1 calc R U . . .
C35 C 0.9492(2) -0.51552(16) 0.14335(9) 0.0348(5) Uani 1 1 d . . . . .
H35 H 0.990342 -0.479952 0.128673 0.042 Uiso 1 1 calc R U . . .
C36 C 0.77445(14) -0.34190(11) 0.21711(7) 0.0195(3) Uani 1 1 d . . . . .
C37 C 0.72283(16) -0.30577(14) 0.16774(8) 0.0282(4) Uani 1 1 d . . . . .
H37 H 0.758612 -0.326943 0.139164 0.034 Uiso 1 1 calc R U . . .
C38 C 0.61912(18) -0.23884(15) 0.16054(9) 0.0349(5) Uani 1 1 d . . . . .
H38 H 0.583629 -0.214859 0.127051 0.042 Uiso 1 1 calc R U . . .
C39 C 0.56748(17) -0.20707(14) 0.20185(10) 0.0337(5) Uani 1 1 d . . . . .
H39 H 0.497053 -0.160786 0.196650 0.040 Uiso 1 1 calc R U . . .
C40 C 0.61788(16) -0.24235(14) 0.25072(9) 0.0314(4) Uani 1 1 d . . . . .
H40 H 0.581835 -0.220469 0.279054 0.038 Uiso 1 1 calc R U . . .
C41 C 0.72144(15) -0.30994(13) 0.25861(8) 0.0248(4) Uani 1 1 d . . . . .
H41 H 0.755837 -0.334173 0.292290 0.030 Uiso 1 1 calc R U . . .
F1 F 0.80759(11) 0.08380(8) -0.12133(4) 0.0321(3) Uani 1 1 d . . . . .
F4 F 0.78385(11) 0.21093(8) -0.10644(4) 0.0306(2) Uani 1 1 d . . . . .
F6 F 0.85336(11) -0.14832(8) 0.07898(5) 0.0347(3) Uani 1 1 d . . . . .
F8 F 0.98248(11) -0.10463(8) 0.09872(5) 0.0387(3) Uani 1 1 d . . . . .
F12 F 0.64179(10) 0.17223(9) -0.11235(5) 0.0347(3) Uani 1 1 d . . . . .
F17 F 0.93376(19) 0.3638(2) -0.00096(9) 0.0974(7) Uani 1 1 d . . . . .
F18 F 0.48216(13) 0.60256(8) 0.05312(5) 0.0437(3) Uani 1 1 d . . . . .
F20 F 0.43521(16) 0.51407(10) 0.10934(8) 0.0673(5) Uani 1 1 d . . . . .
F30 F 0.98088(14) -0.14282(9) 0.02652(6) 0.0511(4) Uani 1 1 d . . . . .
F34 F 0.30533(14) 0.34148(12) -0.05041(6) 0.0550(4) Uani 1 1 d . . . . .
F36 F 0.58161(16) 0.54439(11) 0.12270(6) 0.0639(5) Uani 1 1 d . . . . .
F37 F 0.8211(3) 0.48724(14) -0.04079(11) 0.1234(11) Uani 1 1 d . . . . .
F38 F 0.82837(17) 0.37212(12) -0.06333(6) 0.0641(5) Uani 1 1 d . . . . .
F40 F 0.19874(14) 0.26653(10) -0.03250(7) 0.0541(4) Uani 1 1 d . . . . .
F42 F 0.42616(15) 0.01932(13) 0.17928(7) 0.0675(5) Uani 1 1 d . . . . .
F46 F 0.18232(14) 0.37266(10) 0.00385(7) 0.0562(4) Uani 1 1 d . . . . .
F48 F 0.25807(13) 0.07541(11) 0.14865(7) 0.0587(4) Uani 1 1 d . . . . .
F58 F 0.3815(2) -0.01628(13) 0.11408(9) 0.0888(8) Uani 1 1 d . . . . .
C74 C 0.69831(15) 0.17667(11) 0.14280(7) 0.0202(3) Uani 1 1 d . . . . .
C75 C 0.62980(17) 0.19391(12) 0.18379(7) 0.0229(3) Uani 1 1 d . . . . .
H75 H 0.550815 0.215936 0.177267 0.028 Uiso 1 1 calc R U . . .
C76 C 0.67392(19) 0.17974(13) 0.23370(7) 0.0278(4) Uani 1 1 d . . . . .
C77 C 0.5950(2) 0.19863(15) 0.27564(8) 0.0371(4) Uani 1 1 d D U . . .
C78 C 0.7884(2) 0.14760(15) 0.24512(8) 0.0332(4) Uani 1 1 d . . . . .
H78 H 0.818442 0.137437 0.279211 0.040 Uiso 1 1 calc R U . . .
C79 C 0.85771(19) 0.13075(15) 0.20536(8) 0.0328(4) Uani 1 1 d . . . . .
C80 C 0.9817(2) 0.0962(2) 0.21709(11) 0.0489(5) Uani 1 1 d D U . . .
C81 C 0.81383(17) 0.14555(13) 0.15539(7) 0.0256(4) Uani 1 1 d . . . . .
H81 H 0.863865 0.134187 0.128917 0.031 Uiso 1 1 calc R U . . .
C82 C 0.71894(14) 0.13324(11) 0.04818(7) 0.0182(3) Uani 1 1 d . . . . .
C83 C 0.78857(15) 0.04711(11) 0.06741(7) 0.0198(3) Uani 1 1 d . . . . .
H83 H 0.798353 0.025713 0.103473 0.024 Uiso 1 1 calc R U . . .
C84 C 0.84431(15) -0.00857(12) 0.03525(7) 0.0211(3) Uani 1 1 d . . . . .
C85 C 0.91524(17) -0.10042(12) 0.05910(8) 0.0273(4) Uani 1 1 d . . . . .
C86 C 0.83373(15) 0.01998(12) -0.01776(7) 0.0214(3) Uani 1 1 d . . . . .
H86 H 0.873211 -0.017319 -0.039613 0.026 Uiso 1 1 calc R U . . .
C87 C 0.76332(15) 0.10503(12) -0.03760(7) 0.0198(3) Uani 1 1 d . . . . .
C88 C 0.74964(16) 0.14208(13) -0.09405(7) 0.0238(3) Uani 1 1 d . . . . .
C89 C 0.70615(15) 0.15931(12) -0.00550(7) 0.0197(3) Uani 1 1 d . . . . .
H89 H 0.656437 0.216315 -0.020415 0.024 Uiso 1 1 calc R U . . .
C90 C 0.65562(15) 0.29866(11) 0.06175(7) 0.0193(3) Uani 1 1 d . . . . .
C91 C 0.73728(17) 0.31336(13) 0.02966(7) 0.0248(4) Uani 1 1 d . . . . .
H91 H 0.789888 0.265434 0.018328 0.030 Uiso 1 1 calc R U . . .
C92 C 0.7440(2) 0.39580(14) 0.01378(8) 0.0328(4) Uani 1 1 d . . . . .
C93 C 0.8311(3) 0.4056(2) -0.02222(11) 0.0538(5) Uani 1 1 d . . . . .
C94 C 0.6722(2) 0.46691(14) 0.03101(8) 0.0336(5) Uani 1 1 d . . . . .
H94 H 0.676715 0.523256 0.020168 0.040 Uiso 1 1 calc R U . . .
C95 C 0.59314(18) 0.45338(12) 0.06468(7) 0.0261(4) Uani 1 1 d . . . . .
C96 C 0.5220(2) 0.52754(13) 0.08746(8) 0.0326(4) Uani 1 1 d . . . . .
C97 C 0.58406(16) 0.37163(12) 0.07907(7) 0.0212(3) Uani 1 1 d . . . . .
H97 H 0.527763 0.364771 0.101311 0.025 Uiso 1 1 calc R U . . .
C98 C 0.52086(15) 0.20100(11) 0.07803(7) 0.0188(3) Uani 1 1 d . . . . .
C99 C 0.44125(15) 0.25621(12) 0.03875(7) 0.0207(3) Uani 1 1 d . . . . .
H99 H 0.456899 0.302622 0.017044 0.025 Uiso 1 1 calc R U . . .
C100 C 0.33983(16) 0.24519(12) 0.03052(7) 0.0236(3) Uani 1 1 d . . . . .
C101 C 0.25726(18) 0.30522(14) -0.01196(9) 0.0317(4) Uani 1 1 d . . . . .
C102 C 0.31250(16) 0.17986(13) 0.06222(8) 0.0259(3) Uani 1 1 d . . . . .
H102 H 0.243005 0.172784 0.056952 0.031 Uiso 1 1 calc R U . . .
C103 C 0.38902(16) 0.12502(12) 0.10185(8) 0.0243(3) Uani 1 1 d . . . . .
C104 C 0.36226(19) 0.05262(14) 0.13578(9) 0.0347(4) Uani 1 1 d . . . . .
C105 C 0.49112(16) 0.13497(12) 0.10923(7) 0.0219(3) Uani 1 1 d . . . . .
H105 H 0.542481 0.095783 0.136301 0.026 Uiso 1 1 calc R U . . .
B2 B 0.64829(17) 0.20183(13) 0.08329(7) 0.0185(3) Uani 1 1 d . . . . .
F23 F 0.6567(3) 0.1632(3) 0.32295(9) 0.0697(11) Uani 0.621(5) 1 d D U P A 1
F31 F 1.03975(17) 0.0536(2) 0.18192(9) 0.0595(9) Uani 0.774(6) 1 d D U P B 1
F45 F 0.5226(3) 0.1649(3) 0.27567(14) 0.0654(12) Uani 0.621(5) 1 d D U P A 1
F47 F 0.5593(4) 0.27993(19) 0.27535(16) 0.0765(14) Uani 0.621(5) 1 d D U P A 1
F54 F 1.0107(4) 0.0311(2) 0.26107(12) 0.0597(8) Uani 0.774(6) 1 d D U P B 1
F60 F 1.0241(4) 0.1522(3) 0.2255(2) 0.0883(15) Uani 0.774(6) 1 d D U P B 1
F3 F 0.5718(7) 0.1305(3) 0.3016(3) 0.080(2) Uani 0.379(5) 1 d D U P A 2
F7 F 1.0320(6) 0.1247(11) 0.1734(3) 0.080(3) Uani 0.226(6) 1 d D U P B 2
F25 F 0.6083(5) 0.2404(5) 0.3075(2) 0.0663(19) Uani 0.379(5) 1 d D U P A 2
F27 F 0.9996(9) 0.1624(6) 0.2409(3) 0.0382(18) Uani 0.226(6) 1 d D U P B 2
F49 F 0.4800(4) 0.2524(5) 0.25659(16) 0.073(2) Uani 0.379(5) 1 d D U P A 2
F55 F 1.0296(13) 0.0267(7) 0.2439(6) 0.069(3) Uani 0.226(6) 1 d D U P B 2
F5 F 1.22926(11) -0.42601(8) 0.65654(5) 0.0346(3) Uani 1 1 d . . . . .
F9 F 0.9631(2) 0.07988(18) 0.44316(7) 0.1388(13) Uani 1 1 d . . . . .
F10 F 1.38158(13) -0.53185(9) 0.46222(5) 0.0409(3) Uani 1 1 d . . . . .
F14 F 1.76270(11) -0.41081(10) 0.38120(6) 0.0417(3) Uani 1 1 d . . . . .
F15 F 1.77552(14) -0.3751(2) 0.45237(7) 0.0898(8) Uani 1 1 d . . . . .
F16 F 1.43968(12) -0.05275(10) 0.30756(5) 0.0436(3) Uani 1 1 d . . . . .
F19 F 0.91876(16) 0.01575(16) 0.38954(15) 0.1274(11) Uani 1 1 d . . . . .
F22 F 1.50893(12) -0.56644(9) 0.41012(7) 0.0465(4) Uani 1 1 d . . . . .
F24 F 1.28321(13) 0.02232(11) 0.26446(5) 0.0457(4) Uani 1 1 d . . . . .
F26 F 1.35481(15) 0.08100(10) 0.31196(6) 0.0503(4) Uani 1 1 d . . . . .
F28 F 1.34784(14) -0.47268(9) 0.38283(6) 0.0515(4) Uani 1 1 d . . . . .
F32 F 1.27187(14) 0.05515(10) 0.58496(7) 0.0534(4) Uani 1 1 d . . . . .
F39 F 1.07509(11) -0.32433(9) 0.66457(5) 0.0357(3) Uani 1 1 d . . . . .
F41 F 1.23177(11) -0.30397(8) 0.66983(4) 0.0322(3) Uani 1 1 d . . . . .
F44 F 0.94685(14) 0.13329(10) 0.36369(6) 0.0571(5) Uani 1 1 d . . . . .
F50 F 1.3422(2) 0.09287(9) 0.51720(6) 0.0706(6) Uani 1 1 d . . . . .
F52 F 1.70815(16) -0.27673(12) 0.38387(10) 0.0781(6) Uani 1 1 d . . . . .
F56 F 1.43366(16) 0.05990(12) 0.58919(11) 0.0906(8) Uani 1 1 d . . . . .
C42 C 1.23518(14) -0.24047(11) 0.50981(6) 0.0168(3) Uani 1 1 d . . . . .
C43 C 1.14789(15) -0.24908(12) 0.48254(7) 0.0206(3) Uani 1 1 d . . . . .
H43 H 1.141224 -0.230843 0.446247 0.025 Uiso 1 1 calc R U . . .
C44 C 1.07075(16) -0.28305(14) 0.50618(8) 0.0263(4) Uani 1 1 d . . . . .
C45 C 0.9807(2) -0.29225(18) 0.47481(9) 0.0407(5) Uani 1 1 d D U . . .
C46 C 1.07823(17) -0.31104(14) 0.55911(8) 0.0274(4) Uani 1 1 d . . . . .
H46 H 1.025689 -0.334321 0.575661 0.033 Uiso 1 1 calc R U . . .
C47 C 1.16445(16) -0.30412(12) 0.58719(7) 0.0217(3) Uani 1 1 d . . . . .
C48 C 1.17510(17) -0.33784(12) 0.64390(7) 0.0253(3) Uani 1 1 d . . . . .
C49 C 1.24158(14) -0.26948(11) 0.56329(7) 0.0180(3) Uani 1 1 d . . . . .
H49 H 1.299575 -0.265420 0.583573 0.022 Uiso 1 1 calc R U . . .
C50 C 1.39621(14) -0.17214(11) 0.51810(6) 0.0164(3) Uani 1 1 d . . . . .
C51 C 1.35746(15) -0.08560(11) 0.52458(7) 0.0190(3) Uani 1 1 d . . . . .
H51 H 1.290004 -0.045662 0.506388 0.023 Uiso 1 1 calc R U . . .
C52 C 1.41472(15) -0.05626(12) 0.55685(7) 0.0209(3) Uani 1 1 d . . . . .
C53 C 1.36726(17) 0.03739(13) 0.56179(8) 0.0278(4) Uani 1 1 d . . . . .
C54 C 1.51356(16) -0.11183(12) 0.58408(7) 0.0229(3) Uani 1 1 d . . . . .
H54 H 1.553133 -0.091638 0.605687 0.027 Uiso 1 1 calc R U . . .
C55 C 1.55280(15) -0.19805(12) 0.57873(7) 0.0218(3) Uani 1 1 d . . . . .
C56 C 1.65844(18) -0.26104(14) 0.60778(8) 0.0307(4) Uani 1 1 d D . . . .
C57 C 1.49499(15) -0.22737(11) 0.54672(6) 0.0190(3) Uani 1 1 d . . . . .
H57 H 1.523734 -0.286976 0.544269 0.023 Uiso 1 1 calc R U . . .
C58 C 1.41548(14) -0.28670(11) 0.45664(6) 0.0164(3) Uani 1 1 d . . . . .
C59 C 1.52159(15) -0.28722(12) 0.44161(7) 0.0202(3) Uani 1 1 d . . . . .
H59 H 1.543824 -0.239862 0.445202 0.024 Uiso 1 1 calc R U . . .
C60 C 1.59512(15) -0.35501(13) 0.42160(7) 0.0236(3) Uani 1 1 d . . . . .
C61 C 1.70951(19) -0.35393(18) 0.41037(10) 0.0399(5) Uani 1 1 d . . . . .
C62 C 1.56698(15) -0.42543(13) 0.41469(7) 0.0240(3) Uani 1 1 d . . . . .
H62 H 1.616999 -0.471008 0.400525 0.029 Uiso 1 1 calc R U . . .
C63 C 1.46296(15) -0.42645(11) 0.42931(6) 0.0192(3) Uani 1 1 d . . . . .
C64 C 1.42632(16) -0.49907(12) 0.42146(7) 0.0231(3) Uani 1 1 d . . . . .
C65 C 1.38972(14) -0.35936(11) 0.45012(6) 0.0172(3) Uani 1 1 d . . . . .
H65 H 1.319666 -0.362965 0.460285 0.021 Uiso 1 1 calc R U . . .
C66 C 1.26693(15) -0.12195(11) 0.43226(6) 0.0186(3) Uani 1 1 d . . . . .
C67 C 1.32529(16) -0.09567(12) 0.39095(7) 0.0206(3) Uani 1 1 d . . . . .
H67 H 1.401203 -0.130325 0.388513 0.025 Uiso 1 1 calc R U . . .
C68 C 1.27534(17) -0.02055(12) 0.35356(7) 0.0238(3) Uani 1 1 d . . . . .
C69 C 1.3386(2) 0.00682(15) 0.31002(7) 0.0310(4) Uani 1 1 d . . . . .
C70 C 1.16439(19) 0.03177(13) 0.35524(7) 0.0298(4) Uani 1 1 d . . . . .
H70 H 1.130313 0.082832 0.329525 0.036 Uiso 1 1 calc R U . . .
C71 C 1.10506(19) 0.00758(13) 0.39524(8) 0.0310(4) Uani 1 1 d . . . . .
C72 C 0.9846(3) 0.05895(19) 0.39818(11) 0.0601(7) Uani 1 1 d . . . . .
C73 C 1.15573(16) -0.06720(12) 0.43321(7) 0.0245(4) Uani 1 1 d . . . . .
H73 H 1.113106 -0.081413 0.460714 0.029 Uiso 1 1 calc R U . . .
B1 B 1.32833(16) -0.20560(12) 0.47957(7) 0.0164(3) Uani 1 1 d . . . . .
F2 F 1.6382(9) -0.3220(7) 0.6427(5) 0.074(2) Uani 0.479(18) 1 d D . P C 1
F11 F 0.9504(3) -0.2313(3) 0.42925(12) 0.0795(9) Uani 0.752(5) 1 d D U P D 1
F21 F 0.88504(18) -0.2792(2) 0.49593(10) 0.0633(9) Uani 0.752(5) 1 d D U P D 1
F33 F 1.7293(7) -0.3017(8) 0.5790(3) 0.068(2) Uani 0.479(18) 1 d D . P C 1
F35 F 1.7079(10) -0.2244(6) 0.6346(5) 0.083(3) Uani 0.479(18) 1 d D . P C 1
F43 F 1.0120(4) -0.3651(2) 0.45847(18) 0.0840(12) Uani 0.752(5) 1 d D U P D 1
F13 F 0.9381(8) -0.3490(7) 0.5056(3) 0.0668(16) Uani 0.248(5) 1 d D U P D 2
F29 F 1.6439(9) -0.2977(8) 0.6540(3) 0.076(2) Uani 0.521(18) 1 d D . P C 2
F51 F 1.0219(11) -0.3366(8) 0.4412(4) 0.0642(18) Uani 0.248(5) 1 d D U P D 2
F53 F 0.9120(7) -0.2212(6) 0.4538(4) 0.0702(18) Uani 0.248(5) 1 d D U P D 2
F57 F 1.7356(6) -0.2265(5) 0.6133(5) 0.075(2) Uani 0.521(18) 1 d D . P C 2
F59 F 1.7129(7) -0.3283(5) 0.5859(4) 0.063(2) Uani 0.521(18) 1 d D . P C 2
Cl1 Cl 0.59437(15) -0.04320(15) 0.03174(7) 0.0486(5) Uani 0.5 1 d D U P E -1
Cl2 Cl 0.4198(2) 0.06894(15) -0.04746(11) 0.0718(7) Uani 0.5 1 d D U P E -1
C106 C 0.5327(4) 0.0291(3) -0.00012(18) 0.0360(10) Uani 0.5 1 d . U P E -1
H10A H 0.590670 0.047262 -0.018989 0.043 Uiso 0.5 1 calc R U P E -1
H10B H 0.505777 0.069894 0.023406 0.043 Uiso 0.5 1 calc R U P E -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 P1 2.6438(4) . ?
Sn1 P2 2.6194(4) . ?
Sn1 P3 2.6249(4) . ?
P1 C3 1.8395(17) . ?
P1 C4 1.8060(17) . ?
P1 C10 1.8086(18) . ?
P2 C16 1.8285(17) . ?
P2 C17 1.7996(18) . ?
P2 C23 1.8054(18) . ?
P3 C29 1.8419(17) . ?
P3 C30 1.8067(18) . ?
P3 C36 1.8105(18) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.546(2) . ?
C2 C3 1.552(2) . ?
C2 C16 1.551(2) . ?
C2 C29 1.553(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.393(2) . ?
C4 C9 1.399(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.392(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.379(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.389(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.388(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.397(2) . ?
C10 C15 1.394(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.387(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.386(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.381(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.392(3) . ?
C15 H15 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.387(3) . ?
C17 C22 1.389(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.386(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.371(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.382(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.388(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.394(3) . ?
C23 C28 1.395(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.394(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.374(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.383(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.391(3) . ?
C28 H28 0.9500 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.395(3) . ?
C30 C35 1.390(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.389(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.375(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.380(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.390(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.399(3) . ?
C36 C41 1.392(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.390(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.380(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.381(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.393(3) . ?
C41 H41 0.9500 . ?
F1 C88 1.340(2) . ?
F4 C88 1.348(2) . ?
F6 C85 1.344(2) . ?
F8 C85 1.343(2) . ?
F12 C88 1.349(2) . ?
F17 C93 1.322(4) . ?
F18 C96 1.333(2) . ?
F20 C96 1.314(3) . ?
F30 C85 1.333(2) . ?
F34 C101 1.339(3) . ?
F36 C96 1.345(3) . ?
F37 C93 1.316(3) . ?
F38 C93 1.333(3) . ?
F40 C101 1.327(2) . ?
F42 C104 1.329(3) . ?
F46 C101 1.340(3) . ?
F48 C104 1.313(3) . ?
F58 C104 1.337(3) . ?
C74 C75 1.405(2) . ?
C74 C81 1.402(3) . ?
C74 B2 1.634(3) . ?
C75 H75 0.9500 . ?
C75 C76 1.393(3) . ?
C76 C77 1.504(3) . ?
C76 C78 1.384(3) . ?
C77 F23 1.400(4) . ?
C77 F45 1.238(4) . ?
C77 F47 1.272(3) . ?
C77 F3 1.333(5) . ?
C77 F25 1.248(4) . ?
C77 F49 1.463(5) . ?
C78 H78 0.9500 . ?
C78 C79 1.383(3) . ?
C79 C80 1.497(3) . ?
C79 C81 1.392(3) . ?
C80 F31 1.349(3) . ?
C80 F54 1.384(4) . ?
C80 F60 1.287(4) . ?
C80 F7 1.403(9) . ?
C80 F27 1.461(9) . ?
C80 F55 1.192(10) . ?
C81 H81 0.9500 . ?
C82 C83 1.397(2) . ?
C82 C89 1.404(2) . ?
C82 B2 1.642(3) . ?
C83 H83 0.9500 . ?
C83 C84 1.398(2) . ?
C84 C85 1.496(3) . ?
C84 C86 1.391(3) . ?
C86 H86 0.9500 . ?
C86 C87 1.389(3) . ?
C87 C88 1.496(2) . ?
C87 C89 1.388(2) . ?
C89 H89 0.9500 . ?
C90 C91 1.398(3) . ?
C90 C97 1.406(2) . ?
C90 B2 1.640(3) . ?
C91 H91 0.9500 . ?
C91 C92 1.391(3) . ?
C92 C93 1.492(3) . ?
C92 C94 1.385(3) . ?
C94 H94 0.9500 . ?
C94 C95 1.390(3) . ?
C95 C96 1.496(3) . ?
C95 C97 1.388(3) . ?
C97 H97 0.9500 . ?
C98 C99 1.402(3) . ?
C98 C105 1.404(2) . ?
C98 B2 1.639(3) . ?
C99 H99 0.9500 . ?
C99 C100 1.395(3) . ?
C100 C101 1.496(3) . ?
C100 C102 1.385(3) . ?
C102 H102 0.9500 . ?
C102 C103 1.387(3) . ?
C103 C104 1.498(3) . ?
C103 C105 1.390(3) . ?
C105 H105 0.9500 . ?
F5 C48 1.364(2) . ?
F9 C72 1.315(4) . ?
F10 C64 1.332(2) . ?
F14 C61 1.344(3) . ?
F15 C61 1.320(3) . ?
F16 C69 1.339(3) . ?
F19 C72 1.331(5) . ?
F22 C64 1.332(2) . ?
F24 C69 1.344(2) . ?
F26 C69 1.337(2) . ?
F28 C64 1.339(2) . ?
F32 C53 1.326(2) . ?
F39 C48 1.349(2) . ?
F41 C48 1.331(2) . ?
F44 C72 1.326(3) . ?
F50 C53 1.318(3) . ?
F52 C61 1.336(3) . ?
F56 C53 1.318(3) . ?
C42 C43 1.400(2) . ?
C42 C49 1.405(2) . ?
C42 B1 1.636(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.386(3) . ?
C44 C45 1.496(3) . ?
C44 C46 1.389(3) . ?
C45 F11 1.380(4) . ?
C45 F21 1.306(3) . ?
C45 F43 1.304(4) . ?
C45 F13 1.381(7) . ?
C45 F51 1.270(8) . ?
C45 F53 1.230(8) . ?
C46 H46 0.9500 . ?
C46 C47 1.387(3) . ?
C47 C48 1.494(3) . ?
C47 C49 1.395(2) . ?
C49 H49 0.9500 . ?
C50 C51 1.402(2) . ?
C50 C57 1.398(2) . ?
C50 B1 1.644(2) . ?
C51 H51 0.9500 . ?
C51 C52 1.394(2) . ?
C52 C53 1.502(3) . ?
C52 C54 1.385(3) . ?
C54 H54 0.9500 . ?
C54 C55 1.388(3) . ?
C55 C56 1.496(3) . ?
C55 C57 1.394(2) . ?
C56 F2 1.331(6) . ?
C56 F33 1.279(6) . ?
C56 F35 1.316(6) . ?
C56 F29 1.304(6) . ?
C56 F57 1.325(5) . ?
C56 F59 1.342(5) . ?
C57 H57 0.9500 . ?
C58 C59 1.406(2) . ?
C58 C65 1.405(2) . ?
C58 B1 1.648(2) . ?
C59 H59 0.9500 . ?
C59 C60 1.393(3) . ?
C60 C61 1.493(3) . ?
C60 C62 1.389(3) . ?
C62 H62 0.9500 . ?
C62 C63 1.385(3) . ?
C63 C64 1.494(3) . ?
C63 C65 1.396(2) . ?
C65 H65 0.9500 . ?
C66 C67 1.407(2) . ?
C66 C73 1.400(3) . ?
C66 B1 1.648(2) . ?
C67 H67 0.9500 . ?
C67 C68 1.391(3) . ?
C68 C69 1.495(3) . ?
C68 C70 1.388(3) . ?
C70 H70 0.9500 . ?
C70 C71 1.378(3) . ?
C71 C72 1.489(3) . ?
C71 C73 1.397(3) . ?
C73 H73 0.9500 . ?
Cl1 C106 1.321(5) . ?
Cl2 C106 1.775(6) . ?
C106 H10A 0.9900 . ?
C106 H10B 0.9900 . ?

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
P2 Sn1 P1 82.120(13) . . ?
P2 Sn1 P3 80.160(14) . . ?
P3 Sn1 P1 80.761(14) . . ?
C3 P1 Sn1 115.76(5) . . ?
C4 P1 Sn1 110.77(6) . . ?
C4 P1 C3 106.76(8) . . ?
C4 P1 C10 106.98(8) . . ?
C10 P1 Sn1 107.65(6) . . ?
C10 P1 C3 108.57(8) . . ?
C16 P2 Sn1 114.32(5) . . ?
C17 P2 Sn1 111.42(6) . . ?
C17 P2 C16 105.80(8) . . ?
C17 P2 C23 107.92(8) . . ?
C23 P2 Sn1 109.09(6) . . ?
C23 P2 C16 108.04(8) . . ?
C29 P3 Sn1 115.47(5) . . ?
C30 P3 Sn1 113.37(6) . . ?
C30 P3 C29 107.11(8) . . ?
C30 P3 C36 105.95(8) . . ?
C36 P3 Sn1 105.15(6) . . ?
C36 P3 C29 109.33(8) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C1 C2 C3 106.63(13) . . ?
C1 C2 C16 105.11(13) . . ?
C1 C2 C29 106.63(13) . . ?
C3 C2 C29 112.07(13) . . ?
C16 C2 C3 112.18(13) . . ?
C16 C2 C29 113.56(13) . . ?
P1 C3 H3A 107.5 . . ?
P1 C3 H3B 107.5 . . ?
C2 C3 P1 119.21(11) . . ?
C2 C3 H3A 107.5 . . ?
C2 C3 H3B 107.5 . . ?
H3A C3 H3B 107.0 . . ?
C5 C4 P1 119.90(13) . . ?
C5 C4 C9 119.87(16) . . ?
C9 C4 P1 120.23(14) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 119.97(17) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 120.05(18) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 119.9 . . ?
C6 C7 C8 120.30(18) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.27(19) . . ?
C9 C8 H8 119.9 . . ?
C4 C9 H9 120.2 . . ?
C8 C9 C4 119.53(18) . . ?
C8 C9 H9 120.2 . . ?
C11 C10 P1 116.82(13) . . ?
C15 C10 P1 123.59(14) . . ?
C15 C10 C11 119.55(16) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.17(17) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.89(18) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.37(18) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.15(18) . . ?
C15 C14 H14 119.9 . . ?
C10 C15 H15 120.1 . . ?
C14 C15 C10 119.84(17) . . ?
C14 C15 H15 120.1 . . ?
P2 C16 H16A 107.1 . . ?
P2 C16 H16B 107.1 . . ?
C2 C16 P2 121.06(11) . . ?
C2 C16 H16A 107.1 . . ?
C2 C16 H16B 107.1 . . ?
H16A C16 H16B 106.8 . . ?
C18 C17 P2 120.12(14) . . ?
C18 C17 C22 120.30(18) . . ?
C22 C17 P2 119.52(15) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 119.9(2) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.9(2) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.5(2) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.2(2) . . ?
C22 C21 H21 119.9 . . ?
C17 C22 H22 120.4 . . ?
C21 C22 C17 119.1(2) . . ?
C21 C22 H22 120.4 . . ?
C24 C23 P2 123.56(14) . . ?
C24 C23 C28 119.41(18) . . ?
C28 C23 P2 117.00(15) . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.2(2) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.9(2) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 119.7 . . ?
C25 C26 C27 120.6(2) . . ?
C27 C26 H26 119.7 . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.1(2) . . ?
C28 C27 H27 119.9 . . ?
C23 C28 H28 120.1 . . ?
C27 C28 C23 119.8(2) . . ?
C27 C28 H28 120.1 . . ?
P3 C29 H29A 107.3 . . ?
P3 C29 H29B 107.3 . . ?
C2 C29 P3 120.23(12) . . ?
C2 C29 H29A 107.3 . . ?
C2 C29 H29B 107.3 . . ?
H29A C29 H29B 106.9 . . ?
C31 C30 P3 119.52(15) . . ?
C35 C30 P3 120.62(15) . . ?
C35 C30 C31 119.83(18) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 C30 119.7(2) . . ?
C32 C31 H31 120.1 . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.2(2) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.3(2) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 119.8 . . ?
C33 C34 C35 120.4(2) . . ?
C35 C34 H34 119.8 . . ?
C30 C35 H35 120.2 . . ?
C34 C35 C30 119.6(2) . . ?
C34 C35 H35 120.2 . . ?
C37 C36 P3 116.72(14) . . ?
C41 C36 P3 123.66(14) . . ?
C41 C36 C37 119.48(17) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 119.9(2) . . ?
C38 C37 H37 120.0 . . ?
C37 C38 H38 119.9 . . ?
C39 C38 C37 120.3(2) . . ?
C39 C38 H38 119.9 . . ?
C38 C39 H39 119.9 . . ?
C38 C39 C40 120.20(19) . . ?
C40 C39 H39 119.9 . . ?
C39 C40 H40 119.9 . . ?
C39 C40 C41 120.2(2) . . ?
C41 C40 H40 119.9 . . ?
C36 C41 C40 119.93(19) . . ?
C36 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C75 C74 B2 122.66(16) . . ?
C81 C74 C75 115.50(17) . . ?
C81 C74 B2 121.45(16) . . ?
C74 C75 H75 118.9 . . ?
C76 C75 C74 122.14(19) . . ?
C76 C75 H75 118.9 . . ?
C75 C76 C77 119.0(2) . . ?
C78 C76 C75 121.06(19) . . ?
C78 C76 C77 119.97(19) . . ?
F23 C77 C76 108.5(2) . . ?
F45 C77 C76 112.5(2) . . ?
F45 C77 F23 107.1(3) . . ?
F45 C77 F47 115.9(4) . . ?
F47 C77 C76 109.9(2) . . ?
F47 C77 F23 102.0(3) . . ?
F3 C77 C76 115.3(3) . . ?
F3 C77 F49 96.5(5) . . ?
F25 C77 C76 121.3(3) . . ?
F25 C77 F3 107.3(5) . . ?
F25 C77 F49 99.0(4) . . ?
F49 C77 C76 113.5(2) . . ?
C76 C78 H78 121.0 . . ?
C79 C78 C76 117.95(19) . . ?
C79 C78 H78 121.0 . . ?
C78 C79 C80 118.6(2) . . ?
C78 C79 C81 121.1(2) . . ?
C81 C79 C80 120.3(2) . . ?
F31 C80 C79 113.4(2) . . ?
F31 C80 F54 101.8(3) . . ?
F54 C80 C79 110.5(3) . . ?
F60 C80 C79 115.5(3) . . ?
F60 C80 F31 109.5(3) . . ?
F60 C80 F54 105.0(4) . . ?
F7 C80 C79 108.2(4) . . ?
F7 C80 F27 89.3(7) . . ?
F27 C80 C79 103.0(5) . . ?
F55 C80 C79 122.6(8) . . ?
F55 C80 F7 119.2(8) . . ?
F55 C80 F27 107.8(9) . . ?
C74 C81 H81 118.9 . . ?
C79 C81 C74 122.25(19) . . ?
C79 C81 H81 118.9 . . ?
C83 C82 C89 115.63(16) . . ?
C83 C82 B2 124.98(15) . . ?
C89 C82 B2 119.31(15) . . ?
C82 C83 H83 119.0 . . ?
C82 C83 C84 122.06(16) . . ?
C84 C83 H83 119.0 . . ?
C83 C84 C85 118.47(16) . . ?
C86 C84 C83 121.14(16) . . ?
C86 C84 C85 120.39(16) . . ?
F6 C85 C84 112.08(16) . . ?
F8 C85 F6 104.77(16) . . ?
F8 C85 C84 112.24(16) . . ?
F30 C85 F6 106.82(17) . . ?
F30 C85 F8 106.75(17) . . ?
F30 C85 C84 113.59(16) . . ?
C84 C86 H86 121.2 . . ?
C87 C86 C84 117.58(16) . . ?
C87 C86 H86 121.2 . . ?
C86 C87 C88 121.20(16) . . ?
C89 C87 C86 120.97(16) . . ?
C89 C87 C88 117.80(16) . . ?
F1 C88 F4 106.65(15) . . ?
F1 C88 F12 107.09(15) . . ?
F1 C88 C87 112.69(16) . . ?
F4 C88 F12 105.18(15) . . ?
F4 C88 C87 112.30(15) . . ?
F12 C88 C87 112.44(15) . . ?
C82 C89 H89 118.7 . . ?
C87 C89 C82 122.54(16) . . ?
C87 C89 H89 118.7 . . ?
C91 C90 C97 115.86(16) . . ?
C91 C90 B2 123.59(16) . . ?
C97 C90 B2 120.31(15) . . ?
C90 C91 H91 118.9 . . ?
C92 C91 C90 122.17(18) . . ?
C92 C91 H91 118.9 . . ?
C91 C92 C93 118.3(2) . . ?
C94 C92 C91 120.95(19) . . ?
C94 C92 C93 120.8(2) . . ?
F17 C93 F38 104.7(2) . . ?
F17 C93 C92 112.3(3) . . ?
F37 C93 F17 107.9(3) . . ?
F37 C93 F38 104.9(3) . . ?
F37 C93 C92 113.9(2) . . ?
F38 C93 C92 112.5(2) . . ?
C92 C94 H94 121.0 . . ?
C92 C94 C95 118.01(18) . . ?
C95 C94 H94 121.0 . . ?
C94 C95 C96 118.70(18) . . ?
C97 C95 C94 120.89(18) . . ?
C97 C95 C96 120.32(18) . . ?
F18 C96 F36 104.24(18) . . ?
F18 C96 C95 112.90(17) . . ?
F20 C96 F18 106.6(2) . . ?
F20 C96 F36 107.8(2) . . ?
F20 C96 C95 113.42(18) . . ?
F36 C96 C95 111.26(19) . . ?
C90 C97 H97 119.0 . . ?
C95 C97 C90 122.02(17) . . ?
C95 C97 H97 119.0 . . ?
C99 C98 C105 115.81(17) . . ?
C99 C98 B2 123.44(16) . . ?
C105 C98 B2 120.15(16) . . ?
C98 C99 H99 118.9 . . ?
C100 C99 C98 122.12(17) . . ?
C100 C99 H99 118.9 . . ?
C99 C100 C101 120.54(18) . . ?
C102 C100 C99 120.70(18) . . ?
C102 C100 C101 118.74(18) . . ?
F34 C101 F46 105.00(19) . . ?
F34 C101 C100 112.81(18) . . ?
F40 C101 F34 106.78(18) . . ?
F40 C101 F46 106.26(19) . . ?
F40 C101 C100 113.35(18) . . ?
F46 C101 C100 112.05(17) . . ?
C100 C102 H102 120.8 . . ?
C100 C102 C103 118.40(18) . . ?
C103 C102 H102 120.8 . . ?
C102 C103 C104 119.23(18) . . ?
C102 C103 C105 120.73(18) . . ?
C105 C103 C104 120.00(19) . . ?
F42 C104 F58 103.3(2) . . ?
F42 C104 C103 113.40(19) . . ?
F48 C104 F42 106.5(2) . . ?
F48 C104 F58 107.0(2) . . ?
F48 C104 C103 113.70(19) . . ?
F58 C104 C103 112.17(19) . . ?
C98 C105 H105 118.9 . . ?
C103 C105 C98 122.21(18) . . ?
C103 C105 H105 118.9 . . ?
C74 B2 C82 113.94(14) . . ?
C74 B2 C90 103.57(14) . . ?
C74 B2 C98 112.86(14) . . ?
C90 B2 C82 110.43(14) . . ?
C98 B2 C82 103.50(14) . . ?
C98 B2 C90 112.82(14) . . ?
C43 C42 C49 115.99(16) . . ?
C43 C42 B1 120.66(15) . . ?
C49 C42 B1 123.18(15) . . ?
C42 C43 H43 118.6 . . ?
C44 C43 C42 122.87(17) . . ?
C44 C43 H43 118.6 . . ?
C43 C44 C45 120.32(19) . . ?
C43 C44 C46 120.27(17) . . ?
C46 C44 C45 119.39(18) . . ?
F11 C45 C44 112.9(2) . . ?
F21 C45 C44 115.05(19) . . ?
F21 C45 F11 102.1(3) . . ?
F43 C45 C44 113.4(3) . . ?
F43 C45 F11 101.5(3) . . ?
F43 C45 F21 110.6(3) . . ?
F13 C45 C44 107.4(3) . . ?
F51 C45 C44 111.1(6) . . ?
F51 C45 F13 99.7(6) . . ?
F53 C45 C44 112.4(4) . . ?
F53 C45 F13 116.1(6) . . ?
F53 C45 F51 109.5(7) . . ?
C44 C46 H46 120.9 . . ?
C47 C46 C44 118.26(17) . . ?
C47 C46 H46 120.9 . . ?
C46 C47 C48 118.06(17) . . ?
C46 C47 C49 121.32(17) . . ?
C49 C47 C48 120.59(17) . . ?
F5 C48 C47 111.82(16) . . ?
F39 C48 F5 104.79(15) . . ?
F39 C48 C47 112.77(17) . . ?
F41 C48 F5 105.74(16) . . ?
F41 C48 F39 106.85(16) . . ?
F41 C48 C47 114.18(15) . . ?
C42 C49 H49 119.4 . . ?
C47 C49 C42 121.30(16) . . ?
C47 C49 H49 119.4 . . ?
C51 C50 B1 121.61(15) . . ?
C57 C50 C51 115.64(15) . . ?
C57 C50 B1 122.76(15) . . ?
C50 C51 H51 118.9 . . ?
C52 C51 C50 122.15(16) . . ?
C52 C51 H51 118.9 . . ?
C51 C52 C53 118.79(17) . . ?
C54 C52 C51 121.15(16) . . ?
C54 C52 C53 120.06(17) . . ?
F32 C53 C52 112.26(17) . . ?
F50 C53 F32 104.49(19) . . ?
F50 C53 C52 113.18(17) . . ?
F56 C53 F32 105.08(19) . . ?
F56 C53 F50 107.7(2) . . ?
F56 C53 C52 113.43(18) . . ?
C52 C54 H54 121.1 . . ?
C52 C54 C55 117.70(16) . . ?
C55 C54 H54 121.1 . . ?
C54 C55 C56 119.86(17) . . ?
C54 C55 C57 121.04(17) . . ?
C57 C55 C56 119.10(17) . . ?
F2 C56 C55 111.3(5) . . ?
F33 C56 C55 112.9(5) . . ?
F33 C56 F2 106.2(5) . . ?
F33 C56 F35 108.6(5) . . ?
F35 C56 C55 113.2(4) . . ?
F35 C56 F2 104.1(5) . . ?
F29 C56 C55 114.0(5) . . ?
F29 C56 F57 105.6(5) . . ?
F29 C56 F59 104.3(5) . . ?
F57 C56 C55 114.2(4) . . ?
F57 C56 F59 103.0(5) . . ?
F59 C56 C55 114.6(4) . . ?
C50 C57 H57 118.8 . . ?
C55 C57 C50 122.30(16) . . ?
C55 C57 H57 118.8 . . ?
C59 C58 B1 121.74(15) . . ?
C65 C58 C59 115.12(15) . . ?
C65 C58 B1 123.14(15) . . ?
C58 C59 H59 119.0 . . ?
C60 C59 C58 122.05(17) . . ?
C60 C59 H59 119.0 . . ?
C59 C60 C61 118.62(18) . . ?
C62 C60 C59 121.77(17) . . ?
C62 C60 C61 119.51(18) . . ?
F14 C61 C60 112.57(18) . . ?
F15 C61 F14 105.7(2) . . ?
F15 C61 F52 108.2(2) . . ?
F15 C61 C60 112.5(2) . . ?
F52 C61 F14 104.50(19) . . ?
F52 C61 C60 112.8(2) . . ?
C60 C62 H62 121.4 . . ?
C63 C62 C60 117.22(16) . . ?
C63 C62 H62 121.4 . . ?
C62 C63 C64 119.84(16) . . ?
C62 C63 C65 121.21(17) . . ?
C65 C63 C64 118.93(16) . . ?
F10 C64 F22 105.99(16) . . ?
F10 C64 F28 105.71(17) . . ?
F10 C64 C63 113.38(15) . . ?
F22 C64 F28 106.01(16) . . ?
F22 C64 C63 113.50(16) . . ?
F28 C64 C63 111.63(15) . . ?
C58 C65 H65 118.7 . . ?
C63 C65 C58 122.61(16) . . ?
C63 C65 H65 118.7 . . ?
C67 C66 B1 122.43(16) . . ?
C73 C66 C67 115.45(16) . . ?
C73 C66 B1 121.83(15) . . ?
C66 C67 H67 119.0 . . ?
C68 C67 C66 122.05(18) . . ?
C68 C67 H67 119.0 . . ?
C67 C68 C69 121.46(19) . . ?
C70 C68 C67 121.08(18) . . ?
C70 C68 C69 117.46(18) . . ?
F16 C69 F24 106.39(18) . . ?
F16 C69 C68 113.47(17) . . ?
F24 C69 C68 111.80(17) . . ?
F26 C69 F16 106.64(18) . . ?
F26 C69 F24 105.30(17) . . ?
F26 C69 C68 112.66(18) . . ?
C68 C70 H70 120.9 . . ?
C71 C70 C68 118.16(18) . . ?
C71 C70 H70 120.9 . . ?
C70 C71 C72 120.82(19) . . ?
C70 C71 C73 120.75(19) . . ?
C73 C71 C72 118.4(2) . . ?
F9 C72 F19 107.6(3) . . ?
F9 C72 F44 106.1(2) . . ?
F9 C72 C71 112.2(3) . . ?
F19 C72 C71 112.0(3) . . ?
F44 C72 F19 104.4(3) . . ?
F44 C72 C71 114.0(2) . . ?
C66 C73 H73 118.8 . . ?
C71 C73 C66 122.49(18) . . ?
C71 C73 H73 118.8 . . ?
C42 B1 C50 111.11(13) . . ?
C42 B1 C58 107.75(13) . . ?
C42 B1 C66 110.35(14) . . ?
C50 B1 C58 110.59(14) . . ?
C50 B1 C66 107.15(13) . . ?
C66 B1 C58 109.91(13) . . ?
Cl1 C106 Cl2 141.3(3) . . ?
Cl1 C106 H10A 101.7 . . ?
Cl1 C106 H10B 101.7 . . ?
Cl2 C106 H10A 101.7 . . ?
Cl2 C106 H10B 101.7 . . ?
H10A C106 H10B 104.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sn1 P1 C3 C2 16.83(15) . . . . ?
Sn1 P1 C4 C5 -5.99(16) . . . . ?
Sn1 P1 C4 C9 173.07(15) . . . . ?
Sn1 P1 C10 C11 63.53(14) . . . . ?
Sn1 P1 C10 C15 -114.45(15) . . . . ?
Sn1 P2 C16 C2 22.91(15) . . . . ?
Sn1 P2 C17 C18 5.49(17) . . . . ?
Sn1 P2 C17 C22 -177.30(15) . . . . ?
Sn1 P2 C23 C24 -115.36(16) . . . . ?
Sn1 P2 C23 C28 62.53(17) . . . . ?
Sn1 P3 C29 C2 15.30(15) . . . . ?
Sn1 P3 C30 C31 176.87(14) . . . . ?
Sn1 P3 C30 C35 -4.96(19) . . . . ?
Sn1 P3 C36 C37 66.15(15) . . . . ?
Sn1 P3 C36 C41 -109.52(15) . . . . ?
P1 C4 C5 C6 177.86(14) . . . . ?
P1 C4 C9 C8 -177.93(18) . . . . ?
P1 C10 C11 C12 -177.75(15) . . . . ?
P1 C10 C15 C14 176.64(15) . . . . ?
P2 C17 C18 C19 176.52(16) . . . . ?
P2 C17 C22 C21 -176.3(2) . . . . ?
P2 C23 C24 C25 176.46(17) . . . . ?
P2 C23 C28 C27 -177.5(2) . . . . ?
P3 C30 C31 C32 178.91(17) . . . . ?
P3 C30 C35 C34 -178.5(2) . . . . ?
P3 C36 C37 C38 -176.24(16) . . . . ?
P3 C36 C41 C40 175.43(15) . . . . ?
C1 C2 C3 P1 167.75(12) . . . . ?
C1 C2 C16 P2 165.11(12) . . . . ?
C1 C2 C29 P3 172.69(12) . . . . ?
C3 P1 C4 C5 -132.84(15) . . . . ?
C3 P1 C4 C9 46.22(18) . . . . ?
C3 P1 C10 C11 -170.45(13) . . . . ?
C3 P1 C10 C15 11.57(18) . . . . ?
C3 C2 C16 P2 -79.41(16) . . . . ?
C3 C2 C29 P3 56.37(17) . . . . ?
C4 P1 C3 C2 140.66(13) . . . . ?
C4 P1 C10 C11 -55.57(16) . . . . ?
C4 P1 C10 C15 126.45(16) . . . . ?
C4 C5 C6 C7 0.3(3) . . . . ?
C5 C4 C9 C8 1.1(3) . . . . ?
C5 C6 C7 C8 0.6(3) . . . . ?
C6 C7 C8 C9 -0.7(4) . . . . ?
C7 C8 C9 C4 -0.2(4) . . . . ?
C9 C4 C5 C6 -1.2(3) . . . . ?
C10 P1 C3 C2 -104.32(13) . . . . ?
C10 P1 C4 C5 111.08(15) . . . . ?
C10 P1 C4 C9 -69.87(18) . . . . ?
C10 C11 C12 C13 0.6(3) . . . . ?
C11 C10 C15 C14 -1.3(3) . . . . ?
C11 C12 C13 C14 -0.6(3) . . . . ?
C12 C13 C14 C15 -0.4(3) . . . . ?
C13 C14 C15 C10 1.3(3) . . . . ?
C15 C10 C11 C12 0.3(3) . . . . ?
C16 P2 C17 C18 -119.31(15) . . . . ?
C16 P2 C17 C22 57.90(18) . . . . ?
C16 P2 C23 C24 9.47(19) . . . . ?
C16 P2 C23 C28 -172.64(16) . . . . ?
C16 C2 C3 P1 53.20(17) . . . . ?
C16 C2 C29 P3 -72.04(17) . . . . ?
C17 P2 C16 C2 145.89(13) . . . . ?
C17 P2 C23 C24 123.43(17) . . . . ?
C17 P2 C23 C28 -58.67(18) . . . . ?
C17 C18 C19 C20 -0.3(3) . . . . ?
C18 C17 C22 C21 0.9(3) . . . . ?
C18 C19 C20 C21 1.0(4) . . . . ?
C19 C20 C21 C22 -0.7(4) . . . . ?
C20 C21 C22 C17 -0.2(4) . . . . ?
C22 C17 C18 C19 -0.7(3) . . . . ?
C23 P2 C16 C2 -98.74(14) . . . . ?
C23 P2 C17 C18 125.24(16) . . . . ?
C23 P2 C17 C22 -57.55(19) . . . . ?
C23 C24 C25 C26 0.8(4) . . . . ?
C24 C23 C28 C27 0.5(4) . . . . ?
C24 C25 C26 C27 0.7(4) . . . . ?
C25 C26 C27 C28 -1.6(5) . . . . ?
C26 C27 C28 C23 0.9(4) . . . . ?
C28 C23 C24 C25 -1.4(3) . . . . ?
C29 P3 C30 C31 48.32(17) . . . . ?
C29 P3 C30 C35 -133.51(17) . . . . ?
C29 P3 C36 C37 -169.30(14) . . . . ?
C29 P3 C36 C41 15.03(18) . . . . ?
C29 C2 C3 P1 -75.93(16) . . . . ?
C29 C2 C16 P2 48.94(18) . . . . ?
C30 P3 C29 C2 142.63(13) . . . . ?
C30 P3 C36 C37 -54.17(17) . . . . ?
C30 P3 C36 C41 130.16(16) . . . . ?
C30 C31 C32 C33 -0.6(4) . . . . ?
C31 C30 C35 C34 -0.4(3) . . . . ?
C31 C32 C33 C34 0.2(4) . . . . ?
C32 C33 C34 C35 0.2(5) . . . . ?
C33 C34 C35 C30 -0.1(4) . . . . ?
C35 C30 C31 C32 0.7(3) . . . . ?
C36 P3 C29 C2 -102.99(14) . . . . ?
C36 P3 C30 C31 -68.32(17) . . . . ?
C36 P3 C30 C35 109.86(18) . . . . ?
C36 C37 C38 C39 0.9(3) . . . . ?
C37 C36 C41 C40 -0.1(3) . . . . ?
C37 C38 C39 C40 -0.8(3) . . . . ?
C38 C39 C40 C41 0.3(3) . . . . ?
C39 C40 C41 C36 0.1(3) . . . . ?
C41 C36 C37 C38 -0.4(3) . . . . ?
C74 C75 C76 C77 -179.16(18) . . . . ?
C74 C75 C76 C78 -0.1(3) . . . . ?
C75 C74 C81 C79 1.5(3) . . . . ?
C75 C74 B2 C82 -146.72(17) . . . . ?
C75 C74 B2 C90 93.27(19) . . . . ?
C75 C74 B2 C98 -29.0(2) . . . . ?
C75 C76 C77 F23 168.0(2) . . . . ?
C75 C76 C77 F45 49.6(4) . . . . ?
C75 C76 C77 F47 -81.2(3) . . . . ?
C75 C76 C77 F3 94.1(5) . . . . ?
C75 C76 C77 F25 -133.6(5) . . . . ?
C75 C76 C77 F49 -15.9(4) . . . . ?
C75 C76 C78 C79 0.6(3) . . . . ?
C76 C78 C79 C80 179.8(2) . . . . ?
C76 C78 C79 C81 0.0(3) . . . . ?
C77 C76 C78 C79 179.7(2) . . . . ?
C78 C76 C77 F23 -11.0(3) . . . . ?
C78 C76 C77 F45 -129.4(3) . . . . ?
C78 C76 C77 F47 99.7(4) . . . . ?
C78 C76 C77 F3 -85.0(5) . . . . ?
C78 C76 C77 F25 47.3(6) . . . . ?
C78 C76 C77 F49 165.0(4) . . . . ?
C78 C79 C80 F31 157.7(3) . . . . ?
C78 C79 C80 F54 44.2(3) . . . . ?
C78 C79 C80 F60 -74.8(4) . . . . ?
C78 C79 C80 F7 -150.4(7) . . . . ?
C78 C79 C80 F27 -56.8(5) . . . . ?
C78 C79 C80 F55 64.4(10) . . . . ?
C78 C79 C81 C74 -1.0(3) . . . . ?
C80 C79 C81 C74 179.1(2) . . . . ?
C81 C74 C75 C76 -0.9(3) . . . . ?
C81 C74 B2 C82 40.8(2) . . . . ?
C81 C74 B2 C90 -79.2(2) . . . . ?
C81 C74 B2 C98 158.45(16) . . . . ?
C81 C79 C80 F31 -22.5(4) . . . . ?
C81 C79 C80 F54 -135.9(3) . . . . ?
C81 C79 C80 F60 105.1(4) . . . . ?
C81 C79 C80 F7 29.4(7) . . . . ?
C81 C79 C80 F27 123.0(4) . . . . ?
C81 C79 C80 F55 -115.7(9) . . . . ?
C82 C83 C84 C85 -178.67(17) . . . . ?
C82 C83 C84 C86 0.8(3) . . . . ?
C83 C82 C89 C87 -3.4(3) . . . . ?
C83 C82 B2 C74 21.7(2) . . . . ?
C83 C82 B2 C90 137.81(17) . . . . ?
C83 C82 B2 C98 -101.18(19) . . . . ?
C83 C84 C85 F6 70.9(2) . . . . ?
C83 C84 C85 F8 -46.7(2) . . . . ?
C83 C84 C85 F30 -167.95(18) . . . . ?
C83 C84 C86 C87 -1.8(3) . . . . ?
C84 C86 C87 C88 178.10(17) . . . . ?
C84 C86 C87 C89 0.2(3) . . . . ?
C85 C84 C86 C87 177.64(17) . . . . ?
C86 C84 C85 F6 -108.6(2) . . . . ?
C86 C84 C85 F8 133.84(19) . . . . ?
C86 C84 C85 F30 12.6(3) . . . . ?
C86 C87 C88 F1 2.7(2) . . . . ?
C86 C87 C88 F4 -117.80(19) . . . . ?
C86 C87 C88 F12 123.81(19) . . . . ?
C86 C87 C89 C82 2.5(3) . . . . ?
C88 C87 C89 C82 -175.50(17) . . . . ?
C89 C82 C83 C84 1.8(3) . . . . ?
C89 C82 B2 C74 -161.72(16) . . . . ?
C89 C82 B2 C90 -45.7(2) . . . . ?
C89 C82 B2 C98 75.35(19) . . . . ?
C89 C87 C88 F1 -179.39(16) . . . . ?
C89 C87 C88 F4 60.1(2) . . . . ?
C89 C87 C88 F12 -58.2(2) . . . . ?
C90 C91 C92 C93 -177.5(2) . . . . ?
C90 C91 C92 C94 2.7(3) . . . . ?
C91 C90 C97 C95 0.7(3) . . . . ?
C91 C90 B2 C74 103.64(19) . . . . ?
C91 C90 B2 C82 -18.7(2) . . . . ?
C91 C90 B2 C98 -134.01(18) . . . . ?
C91 C92 C93 F17 -66.2(3) . . . . ?
C91 C92 C93 F37 170.8(3) . . . . ?
C91 C92 C93 F38 51.7(4) . . . . ?
C91 C92 C94 C95 0.0(4) . . . . ?
C92 C94 C95 C96 174.4(2) . . . . ?
C92 C94 C95 C97 -2.3(3) . . . . ?
C93 C92 C94 C95 -179.7(2) . . . . ?
C94 C92 C93 F17 113.6(3) . . . . ?
C94 C92 C93 F37 -9.4(4) . . . . ?
C94 C92 C93 F38 -128.6(3) . . . . ?
C94 C95 C96 F18 44.6(3) . . . . ?
C94 C95 C96 F20 166.0(2) . . . . ?
C94 C95 C96 F36 -72.2(3) . . . . ?
C94 C95 C97 C90 1.9(3) . . . . ?
C96 C95 C97 C90 -174.72(19) . . . . ?
C97 C90 C91 C92 -3.0(3) . . . . ?
C97 C90 B2 C74 -70.4(2) . . . . ?
C97 C90 B2 C82 167.26(16) . . . . ?
C97 C90 B2 C98 52.0(2) . . . . ?
C97 C95 C96 F18 -138.7(2) . . . . ?
C97 C95 C96 F20 -17.3(3) . . . . ?
C97 C95 C96 F36 104.5(2) . . . . ?
C98 C99 C100 C101 -179.72(17) . . . . ?
C98 C99 C100 C102 1.8(3) . . . . ?
C99 C98 C105 C103 -0.2(3) . . . . ?
C99 C98 B2 C74 148.28(16) . . . . ?
C99 C98 B2 C82 -88.07(19) . . . . ?
C99 C98 B2 C90 31.3(2) . . . . ?
C99 C100 C101 F34 25.6(3) . . . . ?
C99 C100 C101 F40 147.13(19) . . . . ?
C99 C100 C101 F46 -92.6(2) . . . . ?
C99 C100 C102 C103 -0.9(3) . . . . ?
C100 C102 C103 C104 -178.53(17) . . . . ?
C100 C102 C103 C105 -0.6(3) . . . . ?
C101 C100 C102 C103 -179.34(17) . . . . ?
C102 C100 C101 F34 -155.92(18) . . . . ?
C102 C100 C101 F40 -34.4(3) . . . . ?
C102 C100 C101 F46 85.8(2) . . . . ?
C102 C103 C104 F42 -163.75(19) . . . . ?
C102 C103 C104 F48 -41.8(3) . . . . ?
C102 C103 C104 F58 79.7(3) . . . . ?
C102 C103 C105 C98 1.1(3) . . . . ?
C104 C103 C105 C98 179.09(17) . . . . ?
C105 C98 C99 C100 -1.3(2) . . . . ?
C105 C98 B2 C74 -40.9(2) . . . . ?
C105 C98 B2 C82 82.70(18) . . . . ?
C105 C98 B2 C90 -157.92(15) . . . . ?
C105 C103 C104 F42 18.3(3) . . . . ?
C105 C103 C104 F48 140.2(2) . . . . ?
C105 C103 C104 F58 -98.2(3) . . . . ?
B2 C74 C75 C76 -173.83(17) . . . . ?
B2 C74 C81 C79 174.49(18) . . . . ?
B2 C82 C83 C84 178.41(17) . . . . ?
B2 C82 C89 C87 179.80(16) . . . . ?
B2 C90 C91 C92 -177.27(19) . . . . ?
B2 C90 C97 C95 175.20(17) . . . . ?
B2 C98 C99 C100 169.89(16) . . . . ?
B2 C98 C105 C103 -171.68(16) . . . . ?
C42 C43 C44 C45 -178.75(19) . . . . ?
C42 C43 C44 C46 -0.5(3) . . . . ?
C43 C42 C49 C47 -0.4(2) . . . . ?
C43 C42 B1 C50 162.17(15) . . . . ?
C43 C42 B1 C58 -76.54(19) . . . . ?
C43 C42 B1 C66 43.5(2) . . . . ?
C43 C44 C45 F11 -28.6(4) . . . . ?
C43 C44 C45 F21 -145.2(3) . . . . ?
C43 C44 C45 F43 86.0(4) . . . . ?
C43 C44 C45 F13 163.1(5) . . . . ?
C43 C44 C45 F51 55.1(7) . . . . ?
C43 C44 C45 F53 -67.9(7) . . . . ?
C43 C44 C46 C47 -0.1(3) . . . . ?
C44 C46 C47 C48 -177.42(18) . . . . ?
C44 C46 C47 C49 0.4(3) . . . . ?
C45 C44 C46 C47 178.2(2) . . . . ?
C46 C44 C45 F11 153.1(3) . . . . ?
C46 C44 C45 F21 36.5(4) . . . . ?
C46 C44 C45 F43 -92.2(3) . . . . ?
C46 C44 C45 F13 -15.1(6) . . . . ?
C46 C44 C45 F51 -123.2(6) . . . . ?
C46 C44 C45 F53 113.8(6) . . . . ?
C46 C47 C48 F5 81.6(2) . . . . ?
C46 C47 C48 F39 -36.2(2) . . . . ?
C46 C47 C48 F41 -158.40(17) . . . . ?
C46 C47 C49 C42 -0.2(3) . . . . ?
C48 C47 C49 C42 177.62(16) . . . . ?
C49 C42 C43 C44 0.7(3) . . . . ?
C49 C42 B1 C50 -22.8(2) . . . . ?
C49 C42 B1 C58 98.53(18) . . . . ?
C49 C42 B1 C66 -141.46(16) . . . . ?
C49 C47 C48 F5 -96.3(2) . . . . ?
C49 C47 C48 F39 145.93(17) . . . . ?
C49 C47 C48 F41 23.7(3) . . . . ?
C50 C51 C52 C53 -179.75(17) . . . . ?
C50 C51 C52 C54 0.2(3) . . . . ?
C51 C50 C57 C55 -1.4(2) . . . . ?
C51 C50 B1 C42 -89.14(18) . . . . ?
C51 C50 B1 C58 151.25(15) . . . . ?
C51 C50 B1 C66 31.5(2) . . . . ?
C51 C52 C53 F32 67.4(2) . . . . ?
C51 C52 C53 F50 -50.6(3) . . . . ?
C51 C52 C53 F56 -173.7(2) . . . . ?
C51 C52 C54 C55 -0.9(3) . . . . ?
C52 C54 C55 C56 -179.28(18) . . . . ?
C52 C54 C55 C57 0.5(3) . . . . ?
C53 C52 C54 C55 179.02(17) . . . . ?
C54 C52 C53 F32 -112.6(2) . . . . ?
C54 C52 C53 F50 129.4(2) . . . . ?
C54 C52 C53 F56 6.4(3) . . . . ?
C54 C55 C56 F2 113.3(7) . . . . ?
C54 C55 C56 F33 -127.4(7) . . . . ?
C54 C55 C56 F35 -3.5(8) . . . . ?
C54 C55 C56 F29 86.2(7) . . . . ?
C54 C55 C56 F57 -35.4(7) . . . . ?
C54 C55 C56 F59 -153.9(6) . . . . ?
C54 C55 C57 C50 0.7(3) . . . . ?
C56 C55 C57 C50 -179.51(17) . . . . ?
C57 C50 C51 C52 1.0(2) . . . . ?
C57 C50 B1 C42 90.34(19) . . . . ?
C57 C50 B1 C58 -29.3(2) . . . . ?
C57 C50 B1 C66 -149.04(16) . . . . ?
C57 C55 C56 F2 -66.5(7) . . . . ?
C57 C55 C56 F33 52.9(8) . . . . ?
C57 C55 C56 F35 176.8(8) . . . . ?
C57 C55 C56 F29 -93.6(7) . . . . ?
C57 C55 C56 F57 144.9(7) . . . . ?
C57 C55 C56 F59 26.4(6) . . . . ?
C58 C59 C60 C61 -175.33(19) . . . . ?
C58 C59 C60 C62 0.9(3) . . . . ?
C59 C58 C65 C63 -1.2(2) . . . . ?
C59 C58 B1 C42 -161.65(15) . . . . ?
C59 C58 B1 C50 -40.0(2) . . . . ?
C59 C58 B1 C66 78.06(19) . . . . ?
C59 C60 C61 F14 -166.19(19) . . . . ?
C59 C60 C61 F15 74.5(3) . . . . ?
C59 C60 C61 F52 -48.2(3) . . . . ?
C59 C60 C62 C63 -1.0(3) . . . . ?
C60 C62 C63 C64 178.22(17) . . . . ?
C60 C62 C63 C65 0.0(3) . . . . ?
C61 C60 C62 C63 175.23(19) . . . . ?
C62 C60 C61 F14 17.4(3) . . . . ?
C62 C60 C61 F15 -101.9(3) . . . . ?
C62 C60 C61 F52 135.4(2) . . . . ?
C62 C63 C64 F10 133.97(18) . . . . ?
C62 C63 C64 F22 13.0(2) . . . . ?
C62 C63 C64 F28 -106.8(2) . . . . ?
C62 C63 C65 C58 1.2(3) . . . . ?
C64 C63 C65 C58 -177.08(16) . . . . ?
C65 C58 C59 C60 0.2(2) . . . . ?
C65 C58 B1 C42 19.0(2) . . . . ?
C65 C58 B1 C50 140.65(16) . . . . ?
C65 C58 B1 C66 -101.25(18) . . . . ?
C65 C63 C64 F10 -47.7(2) . . . . ?
C65 C63 C64 F22 -168.77(16) . . . . ?
C65 C63 C64 F28 71.5(2) . . . . ?
C66 C67 C68 C69 179.68(17) . . . . ?
C66 C67 C68 C70 -0.6(3) . . . . ?
C67 C66 C73 C71 1.3(3) . . . . ?
C67 C66 B1 C42 -160.26(15) . . . . ?
C67 C66 B1 C50 78.65(19) . . . . ?
C67 C66 B1 C58 -41.6(2) . . . . ?
C67 C68 C69 F16 8.0(3) . . . . ?
C67 C68 C69 F24 128.3(2) . . . . ?
C67 C68 C69 F26 -113.3(2) . . . . ?
C67 C68 C70 C71 0.4(3) . . . . ?
C68 C70 C71 C72 -177.6(2) . . . . ?
C68 C70 C71 C73 0.5(3) . . . . ?
C69 C68 C70 C71 -179.79(19) . . . . ?
C70 C68 C69 F16 -171.76(17) . . . . ?
C70 C68 C69 F24 -51.4(3) . . . . ?
C70 C68 C69 F26 66.9(2) . . . . ?
C70 C71 C72 F9 -129.0(3) . . . . ?
C70 C71 C72 F19 109.9(3) . . . . ?
C70 C71 C72 F44 -8.4(4) . . . . ?
C70 C71 C73 C66 -1.4(3) . . . . ?
C72 C71 C73 C66 176.8(2) . . . . ?
C73 C66 C67 C68 -0.3(3) . . . . ?
C73 C66 B1 C42 26.2(2) . . . . ?
C73 C66 B1 C50 -94.88(19) . . . . ?
C73 C66 B1 C58 144.90(16) . . . . ?
C73 C71 C72 F9 52.8(4) . . . . ?
C73 C71 C72 F19 -68.3(3) . . . . ?
C73 C71 C72 F44 173.5(2) . . . . ?
B1 C42 C43 C44 176.15(17) . . . . ?
B1 C42 C49 C47 -175.67(16) . . . . ?
B1 C50 C51 C52 -179.51(16) . . . . ?
B1 C50 C57 C55 179.06(16) . . . . ?
B1 C58 C59 C60 -179.19(16) . . . . ?
B1 C58 C65 C63 178.14(15) . . . . ?
B1 C66 C67 C68 -174.21(16) . . . . ?
B1 C66 C73 C71 175.22(18) . . . . ?

