# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_rksnf2(pme3)2(otf)2
_database_code_depnum_ccdc_archive 'CCDC 2104490'
loop_
_audit_author_name
_audit_author_address
'Rhys King'
;University of Southampton
United Kingdom
;
_audit_update_record             
;
2021-08-20 deposited with the CCDC.	2021-09-14 downloaded from the CCDC.
;
_audit_creation_date             2020-09-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 H18 F6 O6 P2 S2 Sn'
_chemical_formula_sum            'C8 H18 F6 O6 P2 S2 Sn'
_chemical_formula_weight         568.97
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Sn F8 P2 C8 H6 S2 O6'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/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                   12.9043(3)
_cell_length_b                   10.9889(3)
_cell_length_c                   15.1867(6)
_cell_angle_alpha                90
_cell_angle_beta                 110.338(3)
_cell_angle_gamma                90
_cell_volume                     2019.27(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6426
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.5770
_cell_measurement_theta_min      2.5000
_shelx_estimated_absorpt_T_max   0.848
_shelx_estimated_absorpt_T_min   0.784
_exptl_absorpt_coefficient_mu    1.704
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65503
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.872
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.15
_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  0.0494
_diffrn_reflns_av_unetI/netI     0.0625
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.801
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15141
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.801
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.802
_diffrn_reflns_theta_min         2.341
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.801
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -98.00  22.00   0.50    5.00    --   -8.40 -38.00 -60.00  240
  2  ω     -4.00  80.00   0.50    5.00    --   -8.40  57.00  60.00  168
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0044429000
_diffrn_orient_matrix_UB_12      0.0467019000
_diffrn_orient_matrix_UB_13      0.0307218000
_diffrn_orient_matrix_UB_21      -0.0551855000
_diffrn_orient_matrix_UB_22      0.0113449000
_diffrn_orient_matrix_UB_23      -0.0298622000
_diffrn_orient_matrix_UB_31      -0.0193702000
_diffrn_orient_matrix_UB_32      -0.0430426000
_diffrn_orient_matrix_UB_33      0.0254361000
_diffrn_oxdiff_digest_frames     
;
018cc715bc72f13a17798c366289b2a936000289208
;
_diffrn_oxdiff_digest_hkl        
;
01c86c1ae617592f51d9807d68e73793da15b4
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4753
_reflns_number_total             6008
_reflns_odcompleteness_completeness 98.29
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.64
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         2.656
_refine_diff_density_min         -1.963
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         6008
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0429
_refine_ls_restrained_S_all      1.052
_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)+(0.0372P)²+4.0158P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.1034
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C(HA,HB,HC), C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,
 H4C), C5(H5A,H5B,H5C)
;
_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 0.42108(2) 0.46976(2) 0.22608(2) 0.01646(7) Uani 1 1 d . . . . .
S1 S 0.37339(6) 0.72824(7) 0.38993(6) 0.01650(16) Uani 1 1 d . . . . .
S2 S 0.53986(6) 0.31462(7) 0.09892(7) 0.01831(17) Uani 1 1 d . . . . .
P1 P 0.57957(8) 0.64369(9) 0.23151(7) 0.02185(19) Uani 1 1 d . . . . .
P2 P 0.24907(6) 0.59247(8) 0.11175(6) 0.01531(17) Uani 1 1 d . . . . .
F1 F 0.2845(3) 0.5483(2) 0.4507(2) 0.0481(8) Uani 1 1 d . . . . .
F2 F 0.4538(3) 0.5871(3) 0.5360(2) 0.0571(9) Uani 1 1 d . . . . .
F3 F 0.3241(3) 0.7056(3) 0.5417(2) 0.0492(7) Uani 1 1 d . . . . .
F4 F 0.4091(2) 0.1374(3) 0.0135(2) 0.0472(7) Uani 1 1 d . . . . .
F5 F 0.5703(2) 0.0805(2) 0.1056(3) 0.0486(8) Uani 1 1 d . . . . .
F6 F 0.4491(2) 0.1391(2) 0.1640(2) 0.0403(6) Uani 1 1 d . . . . .
O1 O 0.3923(2) 0.6383(3) 0.3280(2) 0.0329(7) Uani 1 1 d . . . . .
O2 O 0.4678(2) 0.8034(3) 0.4365(2) 0.0353(7) Uani 1 1 d . . . . .
O3 O 0.26971(19) 0.7916(2) 0.35121(19) 0.0232(5) Uani 1 1 d . . . . .
O4 O 0.4425(2) 0.3902(2) 0.09038(18) 0.0227(5) Uani 1 1 d . . . . .
O5 O 0.6249(2) 0.3243(2) 0.1897(2) 0.0302(6) Uani 1 1 d . . . . .
O6 O 0.5729(2) 0.3208(2) 0.0187(2) 0.0272(6) Uani 1 1 d . . . . .
C C 0.2599(3) 0.7555(3) 0.0998(3) 0.0221(7) Uani 1 1 d . . . . .
HA H 0.285598 0.793233 0.162202 0.033 Uiso 1 1 calc GR . . . .
HB H 0.187351 0.788676 0.062716 0.033 Uiso 1 1 calc GR . . . .
HC H 0.312707 0.772956 0.068117 0.033 Uiso 1 1 calc GR . . . .
C1 C 0.6724(3) 0.6148(4) 0.1675(3) 0.0262(8) Uani 1 1 d . . . . .
H1A H 0.630439 0.615591 0.099876 0.039 Uiso 1 1 calc GR . . . .
H1B H 0.707412 0.535130 0.185486 0.039 Uiso 1 1 calc GR . . . .
H1C H 0.729337 0.678143 0.182440 0.039 Uiso 1 1 calc GR . . . .
C2 C 0.6661(3) 0.6340(4) 0.3540(3) 0.0281(8) Uani 1 1 d . . . . .
H2A H 0.701058 0.553611 0.366744 0.042 Uiso 1 1 calc GR . . . .
H2B H 0.620860 0.646207 0.393382 0.042 Uiso 1 1 calc GR . . . .
H2C H 0.723406 0.696971 0.368170 0.042 Uiso 1 1 calc GR . . . .
C3 C 0.5471(4) 0.8047(4) 0.2126(3) 0.0337(9) Uani 1 1 d . . . . .
H3A H 0.615663 0.852135 0.234190 0.051 Uiso 1 1 calc GR . . . .
H3B H 0.499756 0.829096 0.247901 0.051 Uiso 1 1 calc GR . . . .
H3C H 0.508403 0.819610 0.145527 0.051 Uiso 1 1 calc GR . . . .
C4 C 0.1991(3) 0.5338(3) -0.0069(2) 0.0189(7) Uani 1 1 d . . . . .
H4A H 0.253985 0.549666 -0.036819 0.028 Uiso 1 1 calc GR . . . .
H4B H 0.129443 0.574025 -0.042818 0.028 Uiso 1 1 calc GR . . . .
H4C H 0.186921 0.445911 -0.005508 0.028 Uiso 1 1 calc GR . . . .
C5 C 0.1380(3) 0.5789(3) 0.1583(3) 0.0219(7) Uani 1 1 d . . . . .
H5A H 0.121922 0.492689 0.163875 0.033 Uiso 1 1 calc GR . . . .
H5B H 0.071778 0.619377 0.115826 0.033 Uiso 1 1 calc GR . . . .
H5C H 0.160162 0.617366 0.220308 0.033 Uiso 1 1 calc GR . . . .
C6 C 0.3577(4) 0.6371(4) 0.4849(3) 0.0309(9) Uani 1 1 d . . . . .
C7 C 0.4888(3) 0.1587(3) 0.0959(3) 0.0285(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
Sn1 P1 2.7796(10) . ?
Sn1 P2 2.6610(8) . ?
Sn1 O1 2.523(3) . ?
Sn1 O4 2.342(3) . ?
S1 O1 1.442(3) . ?
S1 O2 1.438(3) . ?
S1 O3 1.440(2) . ?
S1 C6 1.824(4) . ?
S2 O4 1.474(2) . ?
S2 O5 1.437(3) . ?
S2 O6 1.425(3) . ?
S2 C7 1.830(4) . ?
P1 C1 1.814(4) . ?
P1 C2 1.810(4) . ?
P1 C3 1.818(4) . ?
P2 C 1.811(4) . ?
P2 C4 1.809(4) . ?
P2 C5 1.811(4) . ?
F1 C6 1.331(5) . ?
F2 C6 1.332(5) . ?
F3 C6 1.326(5) . ?
F4 C7 1.336(5) . ?
F5 C7 1.327(5) . ?
F6 C7 1.322(5) . ?

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 96.27(3) . . ?
O1 Sn1 P1 74.97(8) . . ?
O1 Sn1 P2 76.18(7) . . ?
O4 Sn1 P1 88.41(7) . . ?
O4 Sn1 P2 86.66(6) . . ?
O4 Sn1 O1 154.39(10) . . ?
O1 S1 C6 103.27(19) . . ?
O2 S1 O1 114.08(18) . . ?
O2 S1 O3 115.55(16) . . ?
O2 S1 C6 103.5(2) . . ?
O3 S1 O1 114.14(17) . . ?
O3 S1 C6 104.21(17) . . ?
O4 S2 C7 103.69(17) . . ?
O5 S2 O4 112.73(16) . . ?
O5 S2 C7 103.96(19) . . ?
O6 S2 O4 113.39(16) . . ?
O6 S2 O5 117.44(17) . . ?
O6 S2 C7 103.62(18) . . ?
C1 P1 Sn1 118.68(13) . . ?
C1 P1 C3 104.1(2) . . ?
C2 P1 Sn1 100.08(13) . . ?
C2 P1 C1 104.72(18) . . ?
C2 P1 C3 104.2(2) . . ?
C3 P1 Sn1 122.53(15) . . ?
C P2 Sn1 119.38(12) . . ?
C4 P2 Sn1 113.39(11) . . ?
C4 P2 C 105.43(17) . . ?
C4 P2 C5 107.66(17) . . ?
C5 P2 Sn1 107.31(12) . . ?
C5 P2 C 102.68(17) . . ?
S1 O1 Sn1 176.0(2) . . ?
S2 O4 Sn1 119.38(14) . . ?
F1 C6 S1 110.7(3) . . ?
F1 C6 F2 108.4(3) . . ?
F2 C6 S1 110.5(3) . . ?
F3 C6 S1 110.7(3) . . ?
F3 C6 F1 108.8(4) . . ?
F3 C6 F2 107.7(4) . . ?
F4 C7 S2 109.9(3) . . ?
F5 C7 S2 109.9(3) . . ?
F5 C7 F4 108.2(3) . . ?
F6 C7 S2 111.5(3) . . ?
F6 C7 F4 108.8(3) . . ?
F6 C7 F5 108.4(4) . . ?

_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 2.257
_oxdiff_exptl_absorpt_empirical_full_min 0.283
####################################################################### 
# 
# 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_rksnf3(pme3)2otf
_database_code_depnum_ccdc_archive 'CCDC 2104492'
loop_
_audit_author_name
_audit_author_address
'Rhys King'
;University of Southampton
United Kingdom
;
_audit_update_record             
;
2021-08-20 deposited with the CCDC.	2021-09-14 downloaded from the CCDC.
;
_audit_creation_date             2021-01-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C7 H18 F6 O3 P2 S Sn'
_chemical_formula_sum            'C7 H18 F6 O3 P2 S Sn'
_chemical_formula_weight         476.90
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Sn F3 P2 C7 H9 O3 S3'
_chemical_oxdiff_usercomment     'colourless- giant crystal, part broken off'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Sn Sn -0.6537 1.4246 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

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

_cell_length_a                   11.4007(2)
_cell_length_b                   11.84650(10)
_cell_length_c                   23.9749(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3238.01(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    43543
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.7230
_cell_measurement_theta_min      2.4710
_shelx_estimated_absorpt_T_max   0.943
_shelx_estimated_absorpt_T_min   0.891
_exptl_absorpt_coefficient_mu    1.967
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33515
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
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    1.957
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0788
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.923
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            85205
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.923
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.812
_diffrn_reflns_theta_min         2.465
_diffrn_ambient_temperature      100
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -98.00  22.00   0.50    1.29    --   -8.40 -38.00   0.00  240
  2  ω    -98.00  22.00   0.50    1.29    --   -8.40 -38.00 150.00  240
  3  ω    -98.00  22.00   0.50    1.29    --   -8.40 -60.00  90.00  240
  4  ω    -98.00  40.00   0.50    1.29    --   -8.40 -19.00  30.00  276
  5  ω    -98.00  21.00   0.50    1.29    --   -8.40 -57.00 -90.00  238
  6  ω    -39.00  76.00   0.50    1.29    --   -8.40  38.00 150.00  230
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0417951000
_diffrn_orient_matrix_UB_12      -0.0371831000
_diffrn_orient_matrix_UB_13      -0.0119982000
_diffrn_orient_matrix_UB_21      -0.0156904000
_diffrn_orient_matrix_UB_22      0.0193525000
_diffrn_orient_matrix_UB_23      -0.0269916000
_diffrn_orient_matrix_UB_31      0.0433117000
_diffrn_orient_matrix_UB_32      0.0427571000
_diffrn_orient_matrix_UB_33      0.0017598000
_diffrn_oxdiff_digest_frames     
;
01af7616e17f0abfcae28bb195f3e2409c000404aa8
;
_diffrn_oxdiff_digest_hkl        
;
014501cfc4d0f0369d215cdad130fa4669700c
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4864
_reflns_number_total             5553
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.64
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.825
_refine_diff_density_min         -1.035
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         5553
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0236
_refine_ls_restrained_S_all      1.014
_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)+(0.0187P)²+2.9732P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0518
_refine_ls_wR_factor_ref         0.0546
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C4(H4A,H4B,H4C), C2(H2A,H2B,H2C), C6(H6A,
 H6B,H6C), C3(H3A,H3B,H3C)
;
_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 0.60841(2) 0.44773(2) 0.64273(2) 0.01004(4) Uani 1 1 d . . . . .
S1 S 0.31550(3) 0.39584(3) 0.63277(2) 0.01276(7) Uani 1 1 d . . . . .
P1 P 0.55907(3) 0.59925(3) 0.71316(2) 0.01180(7) Uani 1 1 d . . . . .
P2 P 0.63771(3) 0.31065(3) 0.56243(2) 0.01133(7) Uani 1 1 d . . . . .
F3 F 0.63617(9) 0.56967(8) 0.58737(4) 0.01669(18) Uani 1 1 d . . . . .
F1 F 0.55666(9) 0.32361(8) 0.69199(4) 0.01824(19) Uani 1 1 d . . . . .
F2 F 0.77431(9) 0.43543(9) 0.66322(5) 0.0218(2) Uani 1 1 d . . . . .
F4 F 0.19737(10) 0.56324(8) 0.58869(5) 0.0268(2) Uani 1 1 d . . . . .
F5 F 0.23934(10) 0.43031(10) 0.53124(4) 0.0265(2) Uani 1 1 d . . . . .
F6 F 0.10283(9) 0.40614(11) 0.59233(5) 0.0297(3) Uani 1 1 d . . . . .
O1 O 0.42118(10) 0.45824(9) 0.61427(5) 0.0159(2) Uani 1 1 d . . . . .
O3 O 0.27434(12) 0.42930(12) 0.68655(5) 0.0247(3) Uani 1 1 d . . . . .
O2 O 0.31901(12) 0.27812(10) 0.62013(7) 0.0279(3) Uani 1 1 d . . . . .
C1 C 0.49610(16) 0.54152(14) 0.77539(7) 0.0196(3) Uani 1 1 d . . . . .
H1A H 0.426791 0.499552 0.766050 0.029 Uiso 1 1 calc GR . . . .
H1B H 0.475929 0.601701 0.800430 0.029 Uiso 1 1 calc GR . . . .
H1C H 0.551820 0.492368 0.793034 0.029 Uiso 1 1 calc GR . . . .
C5 C 0.79071(14) 0.31036(14) 0.54311(7) 0.0173(3) Uani 1 1 d . . . . .
H5A H 0.819535 0.386483 0.542440 0.026 Uiso 1 1 calc GR . . . .
H5B H 0.799392 0.277253 0.506791 0.026 Uiso 1 1 calc GR . . . .
H5C H 0.834574 0.267172 0.569806 0.026 Uiso 1 1 calc GR . . . .
C4 C 0.59246(15) 0.16898(13) 0.57939(7) 0.0182(3) Uani 1 1 d . . . . .
H4A H 0.642657 0.139129 0.607961 0.027 Uiso 1 1 calc GR . . . .
H4B H 0.597703 0.122399 0.546722 0.027 Uiso 1 1 calc GR . . . .
H4C H 0.512924 0.169935 0.592532 0.027 Uiso 1 1 calc GR . . . .
C2 C 0.68927(16) 0.67386(15) 0.73350(8) 0.0247(4) Uani 1 1 d . . . . .
H2A H 0.743907 0.622016 0.749986 0.037 Uiso 1 1 calc GR . . . .
H2B H 0.669301 0.731271 0.760115 0.037 Uiso 1 1 calc GR . . . .
H2C H 0.724223 0.708212 0.701262 0.037 Uiso 1 1 calc GR . . . .
C6 C 0.55730(15) 0.35187(14) 0.50111(7) 0.0183(3) Uani 1 1 d . . . . .
H6A H 0.474852 0.352028 0.509236 0.027 Uiso 1 1 calc GR . . . .
H6B H 0.572962 0.299405 0.471514 0.027 Uiso 1 1 calc GR . . . .
H6C H 0.581221 0.426168 0.489869 0.027 Uiso 1 1 calc GR . . . .
C7 C 0.20790(15) 0.45264(13) 0.58383(7) 0.0163(3) Uani 1 1 d . . . . .
C3 C 0.45998(16) 0.70141(14) 0.68371(7) 0.0208(3) Uani 1 1 d . . . . .
H3A H 0.497870 0.739838 0.653405 0.031 Uiso 1 1 calc GR . . . .
H3B H 0.438149 0.755162 0.711815 0.031 Uiso 1 1 calc GR . . . .
H3C H 0.391071 0.663718 0.670188 0.031 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 P1 2.5278(4) . ?
Sn1 P2 2.5405(4) . ?
Sn1 F3 1.9871(9) . ?
Sn1 F1 1.9761(9) . ?
Sn1 F2 1.9595(10) . ?
Sn1 O1 2.2445(12) . ?
S1 O1 1.4814(12) . ?
S1 O3 1.4282(13) . ?
S1 O2 1.4277(13) . ?
S1 C7 1.8260(17) . ?
P1 C1 1.7914(17) . ?
P1 C2 1.7951(18) . ?
P1 C3 1.7999(17) . ?
P2 C5 1.8048(16) . ?
P2 C4 1.8023(16) . ?
P2 C6 1.8001(16) . ?
F4 C7 1.3209(18) . ?
F5 C7 1.337(2) . ?
F6 C7 1.3341(19) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Sn1 P2 171.615(13) . . ?
F3 Sn1 P1 88.01(3) . . ?
F3 Sn1 P2 86.43(3) . . ?
F3 Sn1 O1 84.72(4) . . ?
F1 Sn1 P1 93.59(3) . . ?
F1 Sn1 P2 90.95(3) . . ?
F1 Sn1 F3 171.00(4) . . ?
F1 Sn1 O1 86.50(4) . . ?
F2 Sn1 P1 95.75(3) . . ?
F2 Sn1 P2 90.89(3) . . ?
F2 Sn1 F3 93.89(4) . . ?
F2 Sn1 F1 94.76(4) . . ?
F2 Sn1 O1 176.66(4) . . ?
O1 Sn1 P1 87.25(3) . . ?
O1 Sn1 P2 85.99(3) . . ?
O1 S1 C7 99.79(7) . . ?
O3 S1 O1 113.52(8) . . ?
O3 S1 C7 104.90(8) . . ?
O2 S1 O1 113.65(8) . . ?
O2 S1 O3 118.15(9) . . ?
O2 S1 C7 104.03(8) . . ?
C1 P1 Sn1 111.99(6) . . ?
C1 P1 C2 107.05(9) . . ?
C1 P1 C3 109.38(8) . . ?
C2 P1 Sn1 110.31(6) . . ?
C2 P1 C3 107.12(9) . . ?
C3 P1 Sn1 110.80(6) . . ?
C5 P2 Sn1 108.83(6) . . ?
C4 P2 Sn1 112.75(6) . . ?
C4 P2 C5 109.43(8) . . ?
C6 P2 Sn1 112.25(5) . . ?
C6 P2 C5 106.44(8) . . ?
C6 P2 C4 106.93(8) . . ?
S1 O1 Sn1 130.90(7) . . ?
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 . . ?
P2 C5 H5A 109.5 . . ?
P2 C5 H5B 109.5 . . ?
P2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
P2 C4 H4A 109.5 . . ?
P2 C4 H4B 109.5 . . ?
P2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
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 . . ?
P2 C6 H6A 109.5 . . ?
P2 C6 H6B 109.5 . . ?
P2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
F4 C7 S1 111.71(11) . . ?
F4 C7 F5 107.68(14) . . ?
F4 C7 F6 108.33(14) . . ?
F5 C7 S1 110.66(11) . . ?
F6 C7 S1 110.67(11) . . ?
F6 C7 F5 107.64(13) . . ?
P1 C3 H3A 109.5 . . ?
P1 C3 H3B 109.5 . . ?
P1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?

_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 3.154
_oxdiff_exptl_absorpt_empirical_full_min 0.502
####################################################################### 
# 
# 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_rksnf2(pme3)3(otf)
_database_code_depnum_ccdc_archive 'CCDC 2104491'
loop_
_audit_author_name
_audit_author_address
'Rhys King'
;University of Southampton
United Kingdom
;
_audit_update_record             
;
2021-08-20 deposited with the CCDC.	2021-09-14 downloaded from the CCDC.
;
_audit_creation_date             2021-04-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'F5 Sn3, C F3 O3 S'
_chemical_formula_sum            'C F8 O3 S Sn3'
_chemical_formula_weight         600.14
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Sn F5 C10 P3 H27 S O36 F3'
_chemical_oxdiff_usercomment     'guessing at what it is'
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'
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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.4971(4)
_cell_length_b                   7.6953(2)
_cell_length_c                   10.7894(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.810(2)
_cell_angle_gamma                90
_cell_volume                     1110.24(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9501
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.7590
_cell_measurement_theta_min      3.0270
_shelx_estimated_absorpt_T_max   0.542
_shelx_estimated_absorpt_T_min   0.542
_exptl_absorpt_coefficient_mu    6.983
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48604
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    3.590
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.1
_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  0.1220
_diffrn_reflns_av_unetI/netI     0.0675
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.893
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            29342
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.893
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.673
_diffrn_reflns_theta_min         3.047
_diffrn_ambient_temperature      100
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -98.00  22.00   0.50    2.00    --   -8.30 -60.00 -30.00  240
  2  ω    -98.00  22.00   0.50    2.00    --   -8.30 -60.00  90.00  240
  3  ω    -98.00  21.00   0.50    2.00    --   -8.30 -57.00-180.00  238
  4  ω    -39.00  81.00   0.50    2.00    --   -8.30  60.00-180.00  240
  5  ω    -98.00  81.00   0.50    2.00    --   -8.30   0.00 -60.00  358
  6  ω    -39.00  36.00   0.50    2.00    --   -8.30  60.00  30.00  150
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0452285000
_diffrn_orient_matrix_UB_12      0.0472734000
_diffrn_orient_matrix_UB_13      -0.0143938000
_diffrn_orient_matrix_UB_21      -0.0171040000
_diffrn_orient_matrix_UB_22      -0.0334389000
_diffrn_orient_matrix_UB_23      0.0545871000
_diffrn_orient_matrix_UB_31      0.0218260000
_diffrn_orient_matrix_UB_32      0.0717044000
_diffrn_orient_matrix_UB_33      0.0348662000
_diffrn_oxdiff_digest_frames     
;
010fda25b60988164cd2a1a07206067d1d000335e9f
;
_diffrn_oxdiff_digest_hkl        
;
010236bafba24f4632aab004bde2a90a5f71bf
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3014
_reflns_number_total             3642
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.64
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.383
_refine_diff_density_min         -1.454
_refine_diff_density_rms         0.277
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         3642
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0363
_refine_ls_restrained_S_all      1.030
_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)+3.3672P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0797
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_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
Sn2 Sn 0.45200(2) 0.83620(4) 0.17365(3) 0.01194(8) Uani 1 1 d . . . . .
Sn3 Sn 0.65060(2) 0.63441(4) -0.00468(3) 0.01428(9) Uani 1 1 d . . . . .
Sn1 Sn 0.25713(2) 0.58588(4) 0.35721(3) 0.01293(9) Uani 1 1 d . . . . .
S1 S 0.20116(9) 0.42838(15) 0.69335(11) 0.0170(2) Uani 1 1 d . . . . .
F2 F 0.3651(2) 0.3922(3) 0.4252(3) 0.0195(6) Uani 1 1 d . . . . .
F5 F 0.5538(2) 0.7437(3) -0.1509(2) 0.0178(6) Uani 1 1 d . . . . .
F4 F 0.5255(2) 0.6153(3) 0.0995(2) 0.0171(5) Uani 1 1 d . . . . .
F3 F 0.3691(2) 0.6193(3) 0.2355(2) 0.0145(5) Uani 1 1 d . . . . .
F1 F 0.3451(2) 0.7356(3) 0.4861(2) 0.0194(6) Uani 1 1 d . . . . .
O2 O 0.2574(3) 0.5701(5) 0.7560(4) 0.0317(9) Uani 1 1 d . . . . .
O1 O 0.2116(3) 0.4077(6) 0.5640(4) 0.0362(10) Uani 1 1 d . . . . .
O3 O 0.2104(4) 0.2694(5) 0.7640(4) 0.0445(12) Uani 1 1 d . . . . .
F6 F 0.0112(4) 0.3738(9) 0.6392(6) 0.100(2) Uani 1 1 d . . . . .
F8 F 0.0532(4) 0.5098(11) 0.8121(6) 0.108(2) Uani 1 1 d . . . . .
F7 F 0.0573(5) 0.6438(8) 0.6372(7) 0.116(3) Uani 1 1 d . . . . .
C1 C 0.0720(6) 0.4909(12) 0.6978(9) 0.066(2) 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
Sn2 F5 2.268(2) 4_576 ?
Sn2 F4 2.175(3) . ?
Sn2 F3 2.165(2) . ?
Sn2 F1 2.385(2) 4_575 ?
Sn3 F2 2.183(3) 2_655 ?
Sn3 F5 2.083(2) . ?
Sn3 F4 2.156(3) . ?
Sn1 F2 2.143(3) . ?
Sn1 F3 2.148(3) . ?
Sn1 F1 2.055(2) . ?
S1 O2 1.443(4) . ?
S1 O1 1.431(4) . ?
S1 O3 1.438(4) . ?
S1 C1 1.815(8) . ?
F6 C1 1.322(10) . ?
F8 C1 1.301(10) . ?
F7 C1 1.348(11) . ?

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
F5 Sn2 F1 150.89(10) 4_576 4_575 ?
F4 Sn2 F5 80.81(9) . 4_576 ?
F4 Sn2 F1 76.15(10) . 4_575 ?
F3 Sn2 F5 79.26(10) . 4_576 ?
F3 Sn2 F4 77.96(11) . . ?
F3 Sn2 F1 78.73(9) . 4_575 ?
F5 Sn3 F2 81.18(10) . 2_655 ?
F5 Sn3 F4 88.14(10) . . ?
F4 Sn3 F2 74.49(10) . 2_655 ?
F2 Sn1 F3 77.89(10) . . ?
F1 Sn1 F2 81.65(10) . . ?
F1 Sn1 F3 87.53(11) . . ?
O2 S1 C1 103.5(4) . . ?
O1 S1 O2 115.2(2) . . ?
O1 S1 O3 114.2(3) . . ?
O1 S1 C1 106.1(4) . . ?
O3 S1 O2 113.1(2) . . ?
O3 S1 C1 103.1(4) . . ?
Sn1 F2 Sn3 131.98(14) . 2_645 ?
Sn3 F5 Sn2 140.27(13) . 4_575 ?
Sn3 F4 Sn2 124.53(12) . . ?
Sn1 F3 Sn2 135.78(13) . . ?
Sn1 F1 Sn2 132.21(13) . 4_576 ?
F6 C1 S1 110.1(6) . . ?
F6 C1 F7 108.8(8) . . ?
F8 C1 S1 111.5(6) . . ?
F8 C1 F6 109.9(8) . . ?
F8 C1 F7 109.1(8) . . ?
F7 C1 S1 107.3(6) . . ?

_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 3.247
_oxdiff_exptl_absorpt_empirical_full_min 0.171
####################################################################### 
# 
# 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_rksnf4(triphos)-2
_database_code_depnum_ccdc_archive 'CCDC 2104493'
loop_
_audit_author_name
_audit_author_address
'Rhys King'
;University of Southampton
United Kingdom
;
_audit_update_record             
;
2021-08-20 deposited with the CCDC.	2021-09-14 downloaded from the CCDC.
;
_audit_creation_date             2021-01-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H39 F4 P3 Sn'
_chemical_formula_sum            'C41 H39 F4 P3 Sn'
_chemical_formula_weight         819.32
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Sn F4 P3 C20 H20'
_chemical_oxdiff_usercomment     
'colourless rod - needle crystals (from CHCl3/Hex)'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.8624(2)
_cell_length_b                   12.9086(2)
_cell_length_c                   20.5379(4)
_cell_angle_alpha                90.0
_cell_angle_beta                 98.7350(17)
_cell_angle_gamma                90.0
_cell_volume                     3632.50(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    26108
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.6380
_cell_measurement_theta_min      2.0150
_cell_oxdiff_angle_alpha         89.9998(14)
_cell_oxdiff_angle_beta          98.7489(13)
_cell_oxdiff_angle_gamma         89.9874(14)
_cell_oxdiff_length_a            13.8607(2)
_cell_oxdiff_length_b            12.9159(2)
_cell_oxdiff_length_c            20.5295(3)
_cell_oxdiff_measurement_reflns_used 26108
_cell_oxdiff_volume              3632.50(10)
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.917
_exptl_absorpt_coefficient_mu    0.886
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86062
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.874
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            59518
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.874
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.720
_diffrn_reflns_theta_min         1.870
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.874
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -82.00   3.00   0.50    1.43    --   -8.30 -60.00-150.00  170
  2  ω    -89.00  15.00   0.50    1.43    --   -8.30 -60.00 -30.00  208
  3  ω    -82.00 -56.00   0.50    1.43    --   -8.30 -60.00  60.00   52
  4  ω    -35.00  15.00   0.50    1.43    --   -8.30 -60.00  60.00  100
  5  ω    -98.00  81.00   0.50    1.43    --   -8.30   0.00-180.00  358
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0287527000
_diffrn_orient_matrix_UB_12      0.0052985000
_diffrn_orient_matrix_UB_13      0.0314913000
_diffrn_orient_matrix_UB_21      -0.0429385000
_diffrn_orient_matrix_UB_22      0.0076136000
_diffrn_orient_matrix_UB_23      0.0142946000
_diffrn_orient_matrix_UB_31      -0.0032135000
_diffrn_orient_matrix_UB_32      -0.0541276000
_diffrn_orient_matrix_UB_33      0.0050946000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9437
_reflns_number_total             11707
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.64
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.208
_refine_diff_density_min         -1.047
_refine_diff_density_rms         0.091
_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     443
_refine_ls_number_reflns         11707
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0329
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0303P)²+3.3764P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0724
_refine_ls_wR_factor_ref         0.0774
_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:
 C5(H5A,H5B), C3(H3A,H3B), C4(H4A,H4B)
2.b Aromatic/amide H refined with riding coordinates:
 C41(H41), C37(H37), C35(H35), C34(H34), C22(H22), C7(H7), C23(H23), C38(H38),
 C40(H40), C11(H11), C8(H8), C39(H39), C9(H9), C10(H10), C17(H17), C29(H29),
 C25(H25), C21(H21), C33(H33), C31(H31), C19(H19), C15(H15), C16(H16), C13(H13),
  C27(H27), C28(H28), C26(H26), C20(H20), C14(H14), C32(H32)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_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 0.54990(2) 0.62616(2) 0.21918(2) 0.01574(4) Uani 1 1 d . . . . .
P1 P 0.54496(3) 0.55686(3) 0.33906(2) 0.01291(9) Uani 1 1 d . . . . .
P3 P 0.85664(3) 0.26043(4) 0.35724(2) 0.01413(9) Uani 1 1 d . . . . .
P2 P 0.70093(3) 0.50787(3) 0.20755(2) 0.01344(9) Uani 1 1 d . . . . .
F3 F 0.47461(9) 0.49714(10) 0.19779(6) 0.0241(2) Uani 1 1 d . . . . .
F2 F 0.43556(9) 0.70524(10) 0.23420(6) 0.0278(3) Uani 1 1 d . . . . .
F1 F 0.63493(9) 0.74485(9) 0.24764(6) 0.0256(3) Uani 1 1 d . . . . .
F4 F 0.53677(11) 0.66891(11) 0.12817(6) 0.0326(3) Uani 1 1 d . . . . .
C41 C 0.77785(14) 0.05915(14) 0.33783(10) 0.0186(4) Uani 1 1 d . . . . .
H41 H 0.724047 0.091242 0.313459 0.022 Uiso 1 1 calc R . . . .
C5 C 0.73022(13) 0.29860(13) 0.36677(9) 0.0137(3) Uani 1 1 d . . . . .
H5A H 0.685503 0.245434 0.347215 0.016 Uiso 1 1 calc R . . . .
H5B H 0.725416 0.301840 0.413354 0.016 Uiso 1 1 calc R . . . .
C36 C 0.85424(13) 0.11968(14) 0.36928(9) 0.0152(3) Uani 1 1 d . . . . .
C24 C 0.59766(13) 0.63697(14) 0.40781(9) 0.0175(3) Uani 1 1 d . . . . .
C2 C 0.69797(12) 0.40461(13) 0.33463(8) 0.0125(3) Uani 1 1 d . . . . .
C3 C 0.59418(13) 0.42470(13) 0.35113(9) 0.0143(3) Uani 1 1 d . . . . .
H3A H 0.594117 0.405919 0.396857 0.017 Uiso 1 1 calc R . . . .
H3B H 0.549525 0.378083 0.324544 0.017 Uiso 1 1 calc R . . . .
C4 C 0.69617(13) 0.39229(13) 0.25890(9) 0.0135(3) Uani 1 1 d . . . . .
H4A H 0.637198 0.354697 0.241688 0.016 Uiso 1 1 calc R . . . .
H4B H 0.750824 0.348501 0.252526 0.016 Uiso 1 1 calc R . . . .
C18 C 0.41739(13) 0.54599(14) 0.35000(9) 0.0158(3) Uani 1 1 d . . . . .
C37 C 0.93506(14) 0.06868(15) 0.40487(10) 0.0186(4) Uani 1 1 d . . . . .
H37 H 0.987349 0.107559 0.425604 0.022 Uiso 1 1 calc R . . . .
C30 C 0.92865(13) 0.30077(14) 0.43553(9) 0.0169(3) Uani 1 1 d . . . . .
C35 C 0.90047(14) 0.27915(15) 0.49656(10) 0.0209(4) Uani 1 1 d . . . . .
H35 H 0.841479 0.245781 0.498385 0.025 Uiso 1 1 calc R . . . .
C6 C 0.68898(14) 0.46102(14) 0.12326(9) 0.0171(3) Uani 1 1 d . . . . .
C1 C 0.76948(13) 0.48794(14) 0.36526(9) 0.0154(3) Uani 1 1 d . . . . .
H1A H 0.771055 0.488641 0.412147 0.023 Uiso 1 1 calc GR . . . .
H1B H 0.748678 0.554438 0.347457 0.023 Uiso 1 1 calc GR . . . .
H1C H 0.833521 0.472970 0.355362 0.023 Uiso 1 1 calc GR . . . .
C34 C 0.95989(16) 0.30710(16) 0.55456(10) 0.0242(4) Uani 1 1 d . . . . .
H34 H 0.940184 0.292849 0.594938 0.029 Uiso 1 1 calc R . . . .
C22 C 0.26110(15) 0.46203(16) 0.32840(11) 0.0237(4) Uani 1 1 d . . . . .
H22 H 0.221728 0.409366 0.308090 0.028 Uiso 1 1 calc R . . . .
C7 C 0.60141(16) 0.41553(16) 0.09458(10) 0.0239(4) Uani 1 1 d . . . . .
H7 H 0.551935 0.404177 0.119674 0.029 Uiso 1 1 calc R . . . .
C23 C 0.35840(14) 0.46757(15) 0.31940(10) 0.0204(4) Uani 1 1 d . . . . .
H23 H 0.383827 0.419140 0.293089 0.024 Uiso 1 1 calc R . . . .
C12 C 0.82372(14) 0.56001(15) 0.22669(9) 0.0177(3) Uani 1 1 d . . . . .
C38 C 0.93845(16) -0.03895(15) 0.40973(10) 0.0234(4) Uani 1 1 d . . . . .
H38 H 0.992232 -0.071490 0.433798 0.028 Uiso 1 1 calc R . . . .
C40 C 0.78054(16) -0.04837(15) 0.34220(10) 0.0235(4) Uani 1 1 d . . . . .
H40 H 0.728708 -0.087404 0.320978 0.028 Uiso 1 1 calc R . . . .
C11 C 0.76224(16) 0.47935(16) 0.08452(10) 0.0235(4) Uani 1 1 d . . . . .
H11 H 0.820771 0.509924 0.103036 0.028 Uiso 1 1 calc R . . . .
C8 C 0.58811(18) 0.38715(17) 0.02847(11) 0.0281(4) Uani 1 1 d . . . . .
H8 H 0.530204 0.355553 0.009727 0.034 Uiso 1 1 calc R . . . .
C39 C 0.86045(17) -0.09752(16) 0.37816(11) 0.0250(4) Uani 1 1 d . . . . .
H39 H 0.862020 -0.169397 0.381230 0.030 Uiso 1 1 calc R . . . .
C9 C 0.66040(18) 0.40565(17) -0.00941(10) 0.0267(4) Uani 1 1 d . . . . .
H9 H 0.650768 0.387130 -0.053684 0.032 Uiso 1 1 calc R . . . .
C10 C 0.74706(18) 0.45158(18) 0.01819(11) 0.0288(5) Uani 1 1 d . . . . .
H10 H 0.795462 0.464023 -0.007616 0.035 Uiso 1 1 calc R . . . .
C17 C 0.90373(15) 0.49310(16) 0.23331(10) 0.0221(4) Uani 1 1 d . . . . .
H17 H 0.894097 0.422334 0.226788 0.026 Uiso 1 1 calc R . . . .
C29 C 0.60406(19) 0.60121(18) 0.47240(11) 0.0314(5) Uani 1 1 d . . . . .
H29 H 0.587801 0.532947 0.480327 0.038 Uiso 1 1 calc R . . . .
C25 C 0.6232(2) 0.73868(18) 0.39671(12) 0.0338(5) Uani 1 1 d . . . . .
H25 H 0.619056 0.763477 0.353861 0.041 Uiso 1 1 calc R . . . .
C21 C 0.22222(15) 0.53349(18) 0.36698(11) 0.0276(4) Uani 1 1 d . . . . .
H21 H 0.157355 0.528373 0.373269 0.033 Uiso 1 1 calc R . . . .
C33 C 1.04690(18) 0.35529(18) 0.55265(12) 0.0328(5) Uani 1 1 d . . . . .
H33 H 1.086264 0.373664 0.591720 0.039 Uiso 1 1 calc R . . . .
C31 C 1.01757(16) 0.34976(18) 0.43412(12) 0.0285(5) Uani 1 1 d . . . . .
H31 H 1.037542 0.364423 0.393880 0.034 Uiso 1 1 calc R . . . .
C19 C 0.37765(15) 0.61942(17) 0.38828(12) 0.0283(5) Uani 1 1 d . . . . .
H19 H 0.416411 0.672702 0.408387 0.034 Uiso 1 1 calc R . . . .
C15 C 1.01258(16) 0.63714(18) 0.25911(10) 0.0262(4) Uani 1 1 d . . . . .
H15 H 1.075619 0.662880 0.270024 0.031 Uiso 1 1 calc R . . . .
C16 C 0.99753(15) 0.53197(17) 0.24960(11) 0.0248(4) Uani 1 1 d . . . . .
H16 H 1.050598 0.487084 0.254155 0.030 Uiso 1 1 calc R . . . .
C13 C 0.83904(16) 0.66573(16) 0.23582(11) 0.0261(4) Uani 1 1 d . . . . .
H13 H 0.786254 0.711021 0.230910 0.031 Uiso 1 1 calc R . . . .
C27 C 0.66032(18) 0.7668(2) 0.51349(13) 0.0384(6) Uani 1 1 d . . . . .
H27 H 0.681666 0.810144 0.548915 0.046 Uiso 1 1 calc R . . . .
C28 C 0.6343(2) 0.6665(2) 0.52447(12) 0.0392(6) Uani 1 1 d . . . . .
H28 H 0.637166 0.642498 0.567411 0.047 Uiso 1 1 calc R . . . .
C26 C 0.6548(2) 0.8035(2) 0.44971(14) 0.0455(7) Uani 1 1 d . . . . .
H26 H 0.672321 0.871527 0.442308 0.055 Uiso 1 1 calc R . . . .
C20 C 0.28015(17) 0.6127(2) 0.39623(13) 0.0361(6) Uani 1 1 d . . . . .
H20 H 0.253687 0.661914 0.421466 0.043 Uiso 1 1 calc R . . . .
C14 C 0.93388(17) 0.70383(18) 0.25238(13) 0.0319(5) Uani 1 1 d . . . . .
H14 H 0.944069 0.774521 0.258902 0.038 Uiso 1 1 calc R . . . .
C32 C 1.07714(19) 0.3771(2) 0.49256(14) 0.0405(6) Uani 1 1 d . . . . .
H32 H 1.136662 0.409741 0.491354 0.049 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn1 P1 2.6302(5) . ?
Sn1 P2 2.6314(5) . ?
Sn1 F3 1.9791(12) . ?
Sn1 F2 1.9488(12) . ?
Sn1 F1 1.9670(12) . ?
Sn1 F4 1.9307(12) . ?
P1 C24 1.8121(19) . ?
P1 C3 1.8401(17) . ?
P1 C18 1.8216(19) . ?
P3 C5 1.8591(18) . ?
P3 C36 1.8346(18) . ?
P3 C30 1.8344(19) . ?
P2 C4 1.8340(17) . ?
P2 C6 1.8175(19) . ?
P2 C12 1.8170(19) . ?
C41 H41 0.9300 . ?
C41 C36 1.393(3) . ?
C41 C40 1.391(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C2 1.555(2) . ?
C36 C37 1.405(3) . ?
C24 C29 1.395(3) . ?
C24 C25 1.388(3) . ?
C2 C3 1.549(2) . ?
C2 C4 1.560(2) . ?
C2 C1 1.532(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C18 C23 1.390(3) . ?
C18 C19 1.397(3) . ?
C37 H37 0.9300 . ?
C37 C38 1.393(3) . ?
C30 C35 1.397(3) . ?
C30 C31 1.390(3) . ?
C35 H35 0.9300 . ?
C35 C34 1.389(3) . ?
C6 C7 1.396(3) . ?
C6 C11 1.402(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C34 H34 0.9300 . ?
C34 C33 1.363(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.391(3) . ?
C22 C21 1.378(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.391(3) . ?
C23 H23 0.9300 . ?
C12 C17 1.396(3) . ?
C12 C13 1.389(3) . ?
C38 H38 0.9300 . ?
C38 C39 1.396(3) . ?
C40 H40 0.9300 . ?
C40 C39 1.388(3) . ?
C11 H11 0.9300 . ?
C11 C10 1.393(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.380(3) . ?
C39 H39 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.382(3) . ?
C10 H10 0.9300 . ?
C17 H17 0.9300 . ?
C17 C16 1.386(3) . ?
C29 H29 0.9300 . ?
C29 C28 1.376(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.390(3) . ?
C21 H21 0.9300 . ?
C21 C20 1.380(3) . ?
C33 H33 0.9300 . ?
C33 C32 1.391(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.395(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.389(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.383(3) . ?
C15 C14 1.380(3) . ?
C16 H16 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.397(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.371(4) . ?
C27 C26 1.384(4) . ?
C28 H28 0.9300 . ?
C26 H26 0.9300 . ?
C20 H20 0.9300 . ?
C14 H14 0.9300 . ?
C32 H32 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Sn1 P2 91.245(14) . . ?
F3 Sn1 P1 80.43(4) . . ?
F3 Sn1 P2 83.77(4) . . ?
F2 Sn1 P1 83.83(4) . . ?
F2 Sn1 P2 174.74(4) . . ?
F2 Sn1 F3 93.55(5) . . ?
F2 Sn1 F1 90.58(5) . . ?
F1 Sn1 P1 94.96(4) . . ?
F1 Sn1 P2 91.70(4) . . ?
F1 Sn1 F3 173.44(5) . . ?
F4 Sn1 P1 172.46(5) . . ?
F4 Sn1 P2 92.14(4) . . ?
F4 Sn1 F3 93.24(6) . . ?
F4 Sn1 F2 92.53(5) . . ?
F4 Sn1 F1 91.67(6) . . ?
C24 P1 Sn1 118.07(6) . . ?
C24 P1 C3 109.07(9) . . ?
C24 P1 C18 103.41(8) . . ?
C3 P1 Sn1 112.31(6) . . ?
C18 P1 Sn1 107.79(6) . . ?
C18 P1 C3 105.01(8) . . ?
C36 P3 C5 102.22(8) . . ?
C30 P3 C5 103.22(8) . . ?
C30 P3 C36 100.46(8) . . ?
C4 P2 Sn1 108.74(6) . . ?
C6 P2 Sn1 108.71(6) . . ?
C6 P2 C4 105.72(8) . . ?
C12 P2 Sn1 119.84(6) . . ?
C12 P2 C4 106.94(9) . . ?
C12 P2 C6 106.03(9) . . ?
C36 C41 H41 119.4 . . ?
C40 C41 H41 119.4 . . ?
C40 C41 C36 121.23(19) . . ?
P3 C5 H5A 108.8 . . ?
P3 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?
C2 C5 P3 113.79(12) . . ?
C2 C5 H5A 108.8 . . ?
C2 C5 H5B 108.8 . . ?
C41 C36 P3 121.39(14) . . ?
C41 C36 C37 117.92(17) . . ?
C37 C36 P3 120.32(14) . . ?
C29 C24 P1 120.81(16) . . ?
C25 C24 P1 119.64(16) . . ?
C25 C24 C29 119.24(19) . . ?
C5 C2 C4 107.07(13) . . ?
C3 C2 C5 105.73(13) . . ?
C3 C2 C4 111.13(14) . . ?
C1 C2 C5 108.49(14) . . ?
C1 C2 C3 110.93(14) . . ?
C1 C2 C4 113.11(14) . . ?
P1 C3 H3A 107.9 . . ?
P1 C3 H3B 107.9 . . ?
C2 C3 P1 117.61(12) . . ?
C2 C3 H3A 107.9 . . ?
C2 C3 H3B 107.9 . . ?
H3A C3 H3B 107.2 . . ?
P2 C4 H4A 107.4 . . ?
P2 C4 H4B 107.4 . . ?
C2 C4 P2 119.60(12) . . ?
C2 C4 H4A 107.4 . . ?
C2 C4 H4B 107.4 . . ?
H4A C4 H4B 107.0 . . ?
C23 C18 P1 121.05(14) . . ?
C23 C18 C19 119.56(18) . . ?
C19 C18 P1 119.36(15) . . ?
C36 C37 H37 119.3 . . ?
C38 C37 C36 121.34(19) . . ?
C38 C37 H37 119.3 . . ?
C35 C30 P3 122.74(15) . . ?
C31 C30 P3 118.51(16) . . ?
C31 C30 C35 118.66(19) . . ?
C30 C35 H35 119.8 . . ?
C34 C35 C30 120.50(19) . . ?
C34 C35 H35 119.8 . . ?
C7 C6 P2 119.32(14) . . ?
C7 C6 C11 119.34(18) . . ?
C11 C6 P2 121.02(16) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C35 C34 H34 119.8 . . ?
C33 C34 C35 120.4(2) . . ?
C33 C34 H34 119.8 . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C21 C22 C23 120.92(19) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 120.04(19) . . ?
C8 C7 H7 120.0 . . ?
C18 C23 C22 119.55(18) . . ?
C18 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C17 C12 P2 119.75(15) . . ?
C13 C12 P2 120.79(15) . . ?
C13 C12 C17 119.45(18) . . ?
C37 C38 H38 120.3 . . ?
C37 C38 C39 119.45(19) . . ?
C39 C38 H38 120.3 . . ?
C41 C40 H40 119.9 . . ?
C39 C40 C41 120.1(2) . . ?
C39 C40 H40 119.9 . . ?
C6 C11 H11 120.1 . . ?
C10 C11 C6 119.8(2) . . ?
C10 C11 H11 120.1 . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.3(2) . . ?
C9 C8 H8 119.8 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 119.93(19) . . ?
C40 C39 H39 120.0 . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.2(2) . . ?
C10 C9 H9 119.9 . . ?
C11 C10 H10 119.9 . . ?
C9 C10 C11 120.3(2) . . ?
C9 C10 H10 119.9 . . ?
C12 C17 H17 119.9 . . ?
C16 C17 C12 120.12(19) . . ?
C16 C17 H17 119.9 . . ?
C24 C29 H29 119.9 . . ?
C28 C29 C24 120.3(2) . . ?
C28 C29 H29 119.9 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 119.9(2) . . ?
C26 C25 H25 120.0 . . ?
C22 C21 H21 120.2 . . ?
C22 C21 C20 119.58(19) . . ?
C20 C21 H21 120.2 . . ?
C34 C33 H33 119.8 . . ?
C34 C33 C32 120.3(2) . . ?
C32 C33 H33 119.8 . . ?
C30 C31 H31 119.7 . . ?
C30 C31 C32 120.6(2) . . ?
C32 C31 H31 119.7 . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.8(2) . . ?
C20 C19 H19 120.1 . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.9(2) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 C17 120.3(2) . . ?
C15 C16 H16 119.8 . . ?
C12 C13 H13 120.1 . . ?
C12 C13 C14 119.8(2) . . ?
C14 C13 H13 120.1 . . ?
C28 C27 H27 120.0 . . ?
C28 C27 C26 120.0(2) . . ?
C26 C27 H27 120.0 . . ?
C29 C28 H28 119.8 . . ?
C27 C28 C29 120.5(2) . . ?
C27 C28 H28 119.8 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.0(2) . . ?
C27 C26 H26 120.0 . . ?
C21 C20 C19 120.5(2) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C15 C14 C13 120.4(2) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C33 C32 C31 119.6(2) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?

_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 2.104
_oxdiff_exptl_absorpt_empirical_full_min 0.391
####################################################################### 
# 
# 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_2021dept_gr_mw90_auto
_database_code_depnum_ccdc_archive 'CCDC 2106812'
loop_
_audit_author_name
_audit_author_address
'Madeleine Woodward'
;University of Southampton
United Kingdom
;
_audit_update_record             
;
2021-09-01 deposited with the CCDC.	2021-09-14 downloaded from the CCDC.
;
_audit_creation_date             2021-09-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 F4 N2 Sn'
_chemical_formula_sum            'C10 F4 N2 Sn'
_chemical_formula_weight         342.81
_chemical_melting_point          ?
_chemical_oxdiff_formula         SnF3C15H15N3CF3SO3
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   6.3696(4)
_cell_length_b                   7.2222(4)
_cell_length_c                   7.2263(3)
_cell_angle_alpha                117.933(5)
_cell_angle_beta                 91.612(4)
_cell_angle_gamma                109.045(5)
_cell_volume                     271.02(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5523
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.9530
_cell_measurement_theta_min      3.8250
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.387
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85071
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.100
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             160
_exptl_crystal_size_max          0.12
_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  0.0428
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6755
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.682
_diffrn_reflns_theta_min         3.842
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -7.00 104.00   0.50    1.00    --   21.24  38.00  90.00  222
  2  ω     -6.00  62.00   0.50    1.00    --   21.24  57.00 -60.00  136
  3  ω     -6.00  62.00   0.50    1.00    --   21.24  57.00-120.00  136
  4  ω     22.00 104.00   0.50    1.00    --   21.24  19.00-150.00  164
  5  ω    -67.00 -16.00   0.50    1.00    --   21.24 -19.00 -60.00  102
  6  ω    -33.00  -6.00   0.50    1.00    --   21.24 118.00 156.56   54
  7  ω    -23.00   6.00   0.50    1.00    --   21.24 100.00  89.17   58
  8  ω    -62.00  22.00   0.50    1.00    --   21.24 -38.00  60.00  168
  9  ω      0.00  65.00   0.50    1.00    --   21.24 -99.00  60.00  130
 10  ω      0.00  65.00   0.50    1.00    --   21.24 -99.00-120.00  130
 11  ω    -56.00   9.00   0.50    1.00    --  -18.74 -57.00 -90.00  130
 12  ω   -106.00 -16.00   0.50    1.00    --  -18.74 -19.00 -90.00  180
 13  ω    -51.00  24.00   0.50    1.00    --  -18.74  77.00 -60.00  150
 14  ω     22.00  63.00   0.50    1.00    --  -18.74  19.00-180.00   82
 15  ω     22.00  63.00   0.50    1.00    --  -18.74  19.00-150.00   82
 16  ω     22.00  63.00   0.50    1.00    --  -18.74  19.00 -90.00   82
 17  ω     22.00  55.00   0.50    1.00    --  -18.74  19.00-120.00   66
 18  ω    -51.00  24.00   0.50    1.00    --  -18.74  77.00  90.00  150
 19  ω     22.00  63.00   0.50    1.00    --  -18.74  19.00 150.00   82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0777091000
_diffrn_orient_matrix_UB_12      0.0958765000
_diffrn_orient_matrix_UB_13      -0.0004712000
_diffrn_orient_matrix_UB_21      0.0877863000
_diffrn_orient_matrix_UB_22      -0.0408767000
_diffrn_orient_matrix_UB_23      -0.0027245000
_diffrn_orient_matrix_UB_31      -0.0285822000
_diffrn_orient_matrix_UB_32      -0.0603017000
_diffrn_orient_matrix_UB_33      -0.1137692000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1392
_reflns_number_total             1396
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.64
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         7.559
_refine_diff_density_min         -1.776
_refine_diff_density_rms         0.431
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         1396
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0671
_refine_ls_restrained_S_all      1.182
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0001P)²+16.5036P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2114
_refine_ls_wR_factor_ref         0.2115
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_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 0.000000 0.000000 0.500000 0.0143(3) Uani 1 2 d S . P . .
F1 F -0.1305(12) 0.1227(12) 0.7507(11) 0.0227(14) Uani 1 1 d . . . . .
F2 F -0.1395(12) 0.1289(12) 0.3713(12) 0.0238(15) Uani 1 1 d . . . . .
N1 N 0.3030(17) 0.3119(16) 0.6526(15) 0.0191(19) Uani 1 1 d . . . . .
C1 C 0.289(2) 0.5081(19) 0.6839(18) 0.020(2) Uani 1 1 d . . . . .
C5 C 0.503(2) 0.313(2) 0.7195(19) 0.022(2) Uani 1 1 d . . . . .
C2 C 0.476(2) 0.711(2) 0.7819(19) 0.023(2) Uani 1 1 d . . . . .
C3 C 0.684(2) 0.713(2) 0.852(2) 0.024(2) Uani 1 1 d . . . . .
C4 C 0.698(2) 0.511(2) 0.8202(19) 0.022(2) 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 F1 1.954(7) . ?
Sn1 F1 1.954(7) 2_556 ?
Sn1 F2 1.956(7) 2_556 ?
Sn1 F2 1.956(7) . ?
Sn1 N1 2.175(10) . ?
Sn1 N1 2.175(10) 2_556 ?
N1 C1 1.359(14) . ?
N1 C5 1.345(15) . ?
C1 C2 1.380(17) . ?
C5 C4 1.388(17) . ?
C2 C3 1.391(18) . ?
C3 C4 1.405(17) . ?

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
F1 Sn1 F1 180.0 . 2_556 ?
F1 Sn1 F2 90.1(3) . 2_556 ?
F1 Sn1 F2 89.9(3) . . ?
F1 Sn1 F2 89.9(3) 2_556 2_556 ?
F1 Sn1 F2 90.1(3) 2_556 . ?
F1 Sn1 N1 90.0(3) . . ?
F1 Sn1 N1 90.0(3) . 2_556 ?
F1 Sn1 N1 90.0(3) 2_556 . ?
F1 Sn1 N1 90.0(3) 2_556 2_556 ?
F2 Sn1 F2 180.0 . 2_556 ?
F2 Sn1 N1 90.0(3) . . ?
F2 Sn1 N1 90.0(3) 2_556 . ?
F2 Sn1 N1 90.0(3) . 2_556 ?
F2 Sn1 N1 90.0(3) 2_556 2_556 ?
N1 Sn1 N1 180.0 . 2_556 ?
C1 N1 Sn1 119.7(8) . . ?
C5 N1 Sn1 120.6(7) . . ?
C5 N1 C1 119.7(10) . . ?
N1 C1 C2 121.8(11) . . ?
N1 C5 C4 121.7(11) . . ?
C1 C2 C3 118.8(11) . . ?
C2 C3 C4 119.5(11) . . ?
C5 C4 C3 118.5(11) . . ?

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 N1 C1 C2 179.4(9) . . . . ?
Sn1 N1 C5 C4 -179.0(9) . . . . ?
N1 C1 C2 C3 -0.6(18) . . . . ?
N1 C5 C4 C3 -0.1(18) . . . . ?
C1 N1 C5 C4 -0.1(17) . . . . ?
C1 C2 C3 C4 0.5(18) . . . . ?
C5 N1 C1 C2 0.5(17) . . . . ?
C2 C3 C4 C5 -0.1(18) . . . . ?

_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 2.628
_oxdiff_exptl_absorpt_empirical_full_min 0.573
# start Validation Reply Form
_vrf_PLAT094_2021dept_gr_mw90_auto 
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       4.26 Report
RESPONSE: The structure of [SnF4(py)2] showed some twinning, which we were not
 able to fully resolve, hence the final structure quality if less good than for
 the other complexes reported.
;
_vrf_PLAT097_2021dept_gr_mw90_auto 
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       7.56 eA-3  
RESPONSE: The structure of [SnF4(py)2] showed some twinning, which we were not
 able to fully resolve, hence the final structure quality if less good than for
 the other complexes reported.
;
_vrf_PLAT930_2021dept_gr_mw90_auto 
;
PROBLEM: FCF-based   Twin Law ( 0 1 0)         Est.d BASF       0.33 Check 
RESPONSE: The structure of [SnF4(py)2] showed some twinning, which we were not
 able to fully resolve, hence the final structure quality if less good than for
 the other complexes reported.
;
_vrf_PLAT934_2021dept_gr_mw90_auto 
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..          2 Check 
RESPONSE: The structure of [SnF4(py)2] showed some twinning, which we were not
 able to fully resolve, hence the final structure quality if less good than for
 the other complexes reported.
;
# end Validation Reply Form
_exptl_crystal_recrystallization_method 'Slow evaporation'
_chemical_properties_physical    Hygroscopic
####################################################################### 
# 
# 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_mw121120twins_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 2104984'
loop_
_audit_author_name
_audit_author_address
'Madeleine Woodward'
;University of Southampton
United Kingdom
;
_audit_update_record             
;
2021-08-25 deposited with the CCDC.	2021-09-14 downloaded from the CCDC.
;
_audit_creation_date             2021-08-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H10 F4 N2 O2 Sn, C H2 Cl2'
_chemical_formula_sum            'C11 H12 Cl2 F4 N2 O2 Sn'
_chemical_formula_weight         469.82
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   9.4615(3)
_cell_length_b                   11.2482(3)
_cell_length_c                   15.4968(5)
_cell_angle_alpha                90.899(3)
_cell_angle_beta                 103.213(3)
_cell_angle_gamma                101.930(3)
_cell_volume                     1567.47(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9040
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.8050
_cell_measurement_theta_min      1.8410
_shelx_estimated_absorpt_T_max   0.824
_shelx_estimated_absorpt_T_min   0.794
_exptl_absorpt_coefficient_mu    2.019
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78662
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.991
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.12
_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  0.0769
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_Laue_measured_fraction_full 0.815
_diffrn_reflns_Laue_measured_fraction_max 0.709
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20963
_diffrn_reflns_point_group_measured_fraction_full 0.815
_diffrn_reflns_point_group_measured_fraction_max 0.709
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.854
_diffrn_reflns_theta_min         1.854
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.815
_diffrn_measured_fraction_theta_max 0.709
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -53.00  73.00   0.50    5.50    --  -16.60  60.00  30.00  252
  2  ω    -53.00  52.00   0.50    5.50    --  -16.60  60.00 150.00  210
  3  ω    -53.00  20.00   0.50    5.50    --  -16.60  60.00   0.00  146
  4  ω    -53.00  23.00   0.50    5.50    --  -16.60  60.00-150.00  152
  5  ω    -53.00  10.00   0.50    5.50    --  -16.60  60.00 -90.00  126
  6  ω    -51.00  29.00   0.50    5.50    --  -16.60  60.00 -60.00  160
  7  ω    -53.00  24.00   0.50    5.50    --  -16.60  60.00  90.00  154
  8  ω    -38.00 -11.00   0.50    5.50    --  -16.60 -60.00 -90.00   54
;
_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                6185
_reflns_number_total             7617
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.268
_refine_diff_density_min         -2.092
_refine_diff_density_rms         0.204
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         7617
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0552
_refine_ls_restrained_S_all      1.083
_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)+(0.0967P)²+1.9456P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1555
_refine_ls_wR_factor_ref         0.1620
_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:
 C21(H21A,H21B), C22(H22A,H22B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9),
 C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17),
  C18(H18), C19(H19), C20(H20)
;
_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 0.31500(3) 0.21834(3) 0.03422(2) 0.01842(11) Uani 1 1 d . . . . .
F1 F 0.1649(4) 0.2795(3) -0.0501(2) 0.0258(7) Uani 1 1 d . . . . .
F2 F 0.2707(4) 0.0630(3) -0.0340(3) 0.0443(9) Uani 1 1 d . . . . .
F3 F 0.4667(4) 0.1635(4) 0.1216(3) 0.0388(10) Uani 1 1 d . . . . .
F4 F 0.3625(4) 0.3703(3) 0.1079(2) 0.0364(8) Uani 1 1 d . . . . .
O1 O 0.4629(4) 0.2956(4) -0.0406(3) 0.0295(8) Uani 1 1 d . . . . .
O2 O 0.1455(4) 0.1498(4) 0.0968(3) 0.0314(9) Uani 1 1 d . . . . .
N1 N 0.6108(4) 0.3062(4) -0.0059(3) 0.0221(8) Uani 1 1 d . . . . .
N2 N 0.1674(5) 0.0641(4) 0.1564(3) 0.0226(9) Uani 1 1 d . . . . .
C1 C 0.6689(6) 0.2056(5) 0.0022(4) 0.0258(11) Uani 1 1 d . . . . .
H1 H 0.606667 0.127155 -0.014984 0.031 Uiso 1 1 calc R U . . .
C2 C 0.8200(6) 0.2186(5) 0.0356(4) 0.0255(11) Uani 1 1 d . . . . .
H2 H 0.862024 0.148609 0.042823 0.031 Uiso 1 1 calc R U . . .
C3 C 0.9099(6) 0.3330(5) 0.0586(3) 0.0258(10) Uani 1 1 d . . . . .
H3 H 1.014054 0.342552 0.081261 0.031 Uiso 1 1 calc R U . . .
C4 C 0.8461(6) 0.4338(5) 0.0481(4) 0.0283(11) Uani 1 1 d . . . . .
H4 H 0.906615 0.513309 0.063011 0.034 Uiso 1 1 calc R U . . .
C5 C 0.6949(6) 0.4185(5) 0.0159(3) 0.0256(10) Uani 1 1 d . . . . .
H5 H 0.650515 0.487258 0.009273 0.031 Uiso 1 1 calc R U . . .
C6 C 0.0893(6) -0.0505(5) 0.1329(4) 0.0225(10) Uani 1 1 d . . . . .
H6 H 0.022972 -0.070157 0.076084 0.027 Uiso 1 1 calc R U . . .
C7 C 0.1071(6) -0.1398(5) 0.1929(4) 0.0257(12) Uani 1 1 d . . . . .
H7 H 0.054036 -0.221507 0.177188 0.031 Uiso 1 1 calc R U . . .
C8 C 0.2017(6) -0.1089(5) 0.2749(4) 0.0290(11) Uani 1 1 d . . . . .
H8 H 0.215108 -0.169317 0.316393 0.035 Uiso 1 1 calc R U . . .
C9 C 0.2772(6) 0.0100(5) 0.2971(4) 0.0290(11) Uani 1 1 d . . . . .
H9 H 0.341980 0.031716 0.354207 0.035 Uiso 1 1 calc R U . . .
C10 C 0.2594(6) 0.0974(5) 0.2368(4) 0.0252(10) Uani 1 1 d . . . . .
H10 H 0.311148 0.179627 0.251704 0.030 Uiso 1 1 calc R U . . .
Sn2 Sn 0.69063(3) 0.30294(3) 0.46296(2) 0.01648(11) Uani 1 1 d . . . . .
F5 F 0.5304(3) 0.3760(3) 0.3975(2) 0.0259(7) Uani 1 1 d . . . . .
F6 F 0.5817(3) 0.1411(3) 0.4112(2) 0.0249(6) Uani 1 1 d . . . . .
F7 F 0.8495(4) 0.2301(3) 0.5295(2) 0.0243(7) Uani 1 1 d . . . . .
F8 F 0.8003(3) 0.4625(3) 0.5186(2) 0.0240(6) Uani 1 1 d . . . . .
O3 O 0.7930(4) 0.3268(3) 0.3579(2) 0.0241(7) Uani 1 1 d . . . . .
O4 O 0.5873(4) 0.2819(3) 0.5688(2) 0.0229(7) Uani 1 1 d . . . . .
N3 N 0.7850(5) 0.4334(4) 0.3182(3) 0.0208(9) Uani 1 1 d . . . . .
N4 N 0.4374(4) 0.2371(4) 0.5451(3) 0.0186(8) Uani 1 1 d . . . . .
C11 C 0.6692(5) 0.4343(5) 0.2490(3) 0.0233(10) Uani 1 1 d . . . . .
H11 H 0.596034 0.361821 0.228441 0.028 Uiso 1 1 calc R U . . .
C12 C 0.6577(6) 0.5416(5) 0.2082(3) 0.0281(11) Uani 1 1 d . . . . .
H12 H 0.575486 0.544101 0.160286 0.034 Uiso 1 1 calc R U . . .
C13 C 0.7675(6) 0.6452(5) 0.2379(4) 0.0276(11) Uani 1 1 d . . . . .
H13 H 0.761372 0.719459 0.210378 0.033 Uiso 1 1 calc R U . . .
C14 C 0.8853(6) 0.6403(5) 0.3075(4) 0.0246(12) Uani 1 1 d . . . . .
H14 H 0.960806 0.711476 0.327900 0.030 Uiso 1 1 calc R U . . .
C15 C 0.8953(6) 0.5318(5) 0.3486(4) 0.0239(11) Uani 1 1 d . . . . .
H15 H 0.976931 0.527364 0.396326 0.029 Uiso 1 1 calc R U . . .
C16 C 0.3879(5) 0.1163(4) 0.5417(3) 0.0223(9) Uani 1 1 d . . . . .
H16 H 0.456458 0.064711 0.557015 0.027 Uiso 1 1 calc R U . . .
C17 C 0.2374(6) 0.0666(4) 0.5159(4) 0.0264(11) Uani 1 1 d . . . . .
H17 H 0.201169 -0.019130 0.512277 0.032 Uiso 1 1 calc R U . . .
C18 C 0.1404(6) 0.1443(4) 0.4953(4) 0.0263(10) Uani 1 1 d . . . . .
H18 H 0.036373 0.111791 0.477401 0.032 Uiso 1 1 calc R U . . .
C19 C 0.1939(6) 0.2692(5) 0.5006(4) 0.0240(11) Uani 1 1 d . . . . .
H19 H 0.127273 0.322468 0.486390 0.029 Uiso 1 1 calc R U . . .
C20 C 0.3460(6) 0.3153(4) 0.5269(3) 0.0209(10) Uani 1 1 d . . . . .
H20 H 0.385066 0.400715 0.532026 0.025 Uiso 1 1 calc R U . . .
Cl1 Cl 0.22282(19) 0.58641(14) 0.20633(11) 0.0431(4) Uani 1 1 d . . . . .
Cl2 Cl 0.11499(16) 0.35667(13) 0.28015(10) 0.0359(3) Uani 1 1 d . . . . .
C21 C 0.2722(7) 0.4746(6) 0.2798(5) 0.0341(13) Uani 1 1 d . . . . .
H21A H 0.314798 0.513201 0.340581 0.041 Uiso 1 1 calc R U . . .
H21B H 0.349206 0.439397 0.261307 0.041 Uiso 1 1 calc R U . . .
Cl3 Cl 0.55930(18) -0.11166(16) 0.23170(11) 0.0430(4) Uani 1 1 d . . . . .
Cl4 Cl 0.86926(17) 0.02265(18) 0.27919(11) 0.0472(4) Uani 1 1 d . . . . .
C22 C 0.6831(7) 0.0296(7) 0.2321(5) 0.0389(15) Uani 1 1 d . . . . .
H22A H 0.674170 0.054185 0.170399 0.047 Uiso 1 1 calc R U . . .
H22B H 0.654969 0.092338 0.266328 0.047 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 F1 1.945(3) . ?
Sn1 F2 1.945(4) . ?
Sn1 F3 1.943(4) . ?
Sn1 F4 1.953(3) . ?
Sn1 O1 2.081(3) . ?
Sn1 O2 2.081(3) . ?
O1 N1 1.359(5) . ?
O2 N2 1.360(5) . ?
N1 C1 1.352(7) . ?
N1 C5 1.339(6) . ?
N2 C6 1.345(6) . ?
N2 C10 1.343(7) . ?
C1 H1 0.9500 . ?
C1 C2 1.381(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.379(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.376(8) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C6 C7 1.388(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.369(9) . ?
C8 H8 0.9500 . ?
C8 C9 1.377(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.376(8) . ?
C10 H10 0.9500 . ?
Sn2 F5 1.960(3) . ?
Sn2 F6 1.955(3) . ?
Sn2 F7 1.956(3) . ?
Sn2 F8 1.953(3) . ?
Sn2 O3 2.071(3) . ?
Sn2 O4 2.086(3) . ?
O3 N3 1.365(5) . ?
O4 N4 1.364(5) . ?
N3 C11 1.349(7) . ?
N3 C15 1.347(7) . ?
N4 C16 1.339(5) . ?
N4 C20 1.347(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.385(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.383(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.374(9) . ?
C14 H14 0.9500 . ?
C14 C15 1.396(7) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.380(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.384(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.385(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.387(7) . ?
C20 H20 0.9500 . ?
Cl1 C21 1.772(7) . ?
Cl2 C21 1.778(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
Cl3 C22 1.767(7) . ?
Cl4 C22 1.764(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 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
F1 Sn1 F4 89.84(16) . . ?
F1 Sn1 O1 86.38(13) . . ?
F1 Sn1 O2 85.89(13) . . ?
F2 Sn1 F1 92.60(17) . . ?
F2 Sn1 F4 177.22(16) . . ?
F2 Sn1 O1 91.27(16) . . ?
F2 Sn1 O2 89.05(16) . . ?
F3 Sn1 F1 177.61(16) . . ?
F3 Sn1 F2 89.79(19) . . ?
F3 Sn1 F4 87.77(18) . . ?
F3 Sn1 O1 93.69(14) . . ?
F3 Sn1 O2 94.03(14) . . ?
F4 Sn1 O1 90.21(15) . . ?
F4 Sn1 O2 89.80(16) . . ?
O2 Sn1 O1 172.28(15) . . ?
N1 O1 Sn1 118.4(3) . . ?
N2 O2 Sn1 118.2(3) . . ?
C1 N1 O1 120.0(4) . . ?
C5 N1 O1 117.6(4) . . ?
C5 N1 C1 122.4(4) . . ?
C6 N2 O2 117.7(5) . . ?
C10 N2 O2 119.4(4) . . ?
C10 N2 C6 122.9(4) . . ?
N1 C1 H1 120.5 . . ?
N1 C1 C2 119.0(5) . . ?
C2 C1 H1 120.5 . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.1(5) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 119.0(5) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.9(5) . . ?
C5 C4 H4 120.1 . . ?
N1 C5 C4 119.6(5) . . ?
N1 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
N2 C6 H6 120.5 . . ?
N2 C6 C7 119.1(5) . . ?
C7 C6 H6 120.5 . . ?
C6 C7 H7 120.3 . . ?
C8 C7 C6 119.4(5) . . ?
C8 C7 H7 120.3 . . ?
C7 C8 H8 120.1 . . ?
C7 C8 C9 119.7(5) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.3(5) . . ?
C10 C9 H9 119.8 . . ?
N2 C10 C9 118.6(5) . . ?
N2 C10 H10 120.7 . . ?
C9 C10 H10 120.7 . . ?
F5 Sn2 O3 89.89(13) . . ?
F5 Sn2 O4 89.51(13) . . ?
F6 Sn2 F5 90.76(14) . . ?
F6 Sn2 F7 89.34(14) . . ?
F6 Sn2 O3 90.13(13) . . ?
F6 Sn2 O4 90.63(13) . . ?
F7 Sn2 F5 179.30(12) . . ?
F7 Sn2 O3 90.81(14) . . ?
F7 Sn2 O4 89.79(13) . . ?
F8 Sn2 F5 90.44(14) . . ?
F8 Sn2 F6 178.09(12) . . ?
F8 Sn2 F7 89.44(14) . . ?
F8 Sn2 O3 91.37(13) . . ?
F8 Sn2 O4 87.89(13) . . ?
O3 Sn2 O4 179.04(14) . . ?
N3 O3 Sn2 114.1(3) . . ?
N4 O4 Sn2 114.8(3) . . ?
C11 N3 O3 118.3(4) . . ?
C15 N3 O3 118.3(4) . . ?
C15 N3 C11 123.3(4) . . ?
C16 N4 O4 118.0(4) . . ?
C16 N4 C20 123.0(4) . . ?
C20 N4 O4 119.0(4) . . ?
N3 C11 H11 120.3 . . ?
N3 C11 C12 119.4(5) . . ?
C12 C11 H11 120.3 . . ?
C11 C12 H12 120.4 . . ?
C13 C12 C11 119.2(5) . . ?
C13 C12 H12 120.4 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.7(5) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.6(5) . . ?
C15 C14 H14 119.7 . . ?
N3 C15 C14 117.7(5) . . ?
N3 C15 H15 121.1 . . ?
C14 C15 H15 121.1 . . ?
N4 C16 H16 120.0 . . ?
N4 C16 C17 120.0(5) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.7 . . ?
C16 C17 C18 118.5(4) . . ?
C18 C17 H17 120.7 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.5(5) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 120.4 . . ?
C18 C19 C20 119.1(5) . . ?
C20 C19 H19 120.4 . . ?
N4 C20 C19 118.8(4) . . ?
N4 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
Cl1 C21 Cl2 111.0(4) . . ?
Cl1 C21 H21A 109.4 . . ?
Cl1 C21 H21B 109.4 . . ?
Cl2 C21 H21A 109.4 . . ?
Cl2 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
Cl3 C22 H22A 109.2 . . ?
Cl3 C22 H22B 109.2 . . ?
Cl4 C22 Cl3 112.0(4) . . ?
Cl4 C22 H22A 109.2 . . ?
Cl4 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?

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
Sn1 O1 N1 C1 70.6(5) . . . . ?
Sn1 O1 N1 C5 -112.2(4) . . . . ?
Sn1 O2 N2 C6 -109.0(4) . . . . ?
Sn1 O2 N2 C10 74.0(5) . . . . ?
O1 N1 C1 C2 178.4(4) . . . . ?
O1 N1 C5 C4 -177.4(4) . . . . ?
O2 N2 C6 C7 -178.8(4) . . . . ?
O2 N2 C10 C9 178.3(4) . . . . ?
N1 C1 C2 C3 -1.4(7) . . . . ?
N2 C6 C7 C8 1.0(8) . . . . ?
C1 N1 C5 C4 -0.2(7) . . . . ?
C1 C2 C3 C4 0.4(7) . . . . ?
C2 C3 C4 C5 0.6(7) . . . . ?
C3 C4 C5 N1 -0.7(7) . . . . ?
C5 N1 C1 C2 1.3(7) . . . . ?
C6 N2 C10 C9 1.5(7) . . . . ?
C6 C7 C8 C9 0.4(8) . . . . ?
C7 C8 C9 C10 -0.8(8) . . . . ?
C8 C9 C10 N2 -0.1(8) . . . . ?
C10 N2 C6 C7 -2.0(7) . . . . ?
Sn2 O3 N3 C11 -91.0(4) . . . . ?
Sn2 O3 N3 C15 90.7(4) . . . . ?
Sn2 O4 N4 C16 91.1(4) . . . . ?
Sn2 O4 N4 C20 -89.4(4) . . . . ?
O3 N3 C11 C12 179.3(4) . . . . ?
O3 N3 C15 C14 -179.8(4) . . . . ?
O4 N4 C16 C17 -178.4(4) . . . . ?
O4 N4 C20 C19 178.3(4) . . . . ?
N3 C11 C12 C13 1.5(8) . . . . ?
N4 C16 C17 C18 -1.0(8) . . . . ?
C11 N3 C15 C14 2.0(7) . . . . ?
C11 C12 C13 C14 -0.3(8) . . . . ?
C12 C13 C14 C15 -0.1(8) . . . . ?
C13 C14 C15 N3 -0.7(8) . . . . ?
C15 N3 C11 C12 -2.4(7) . . . . ?
C16 N4 C20 C19 -2.2(7) . . . . ?
C16 C17 C18 C19 0.0(8) . . . . ?
C17 C18 C19 C20 -0.1(8) . . . . ?
C18 C19 C20 N4 1.1(7) . . . . ?
C20 N4 C16 C17 2.1(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_twin_special_details            
;
Component 2 rotated by 179.9218° 
around [0.58 -0.58 0.58] (reciprocal) or [0.83 -0.40 0.40] (direct)
;
# start Validation Reply Form
_vrf_PLAT029_mw121120twins_twin1_hklf4 
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.815 Why?  
RESPONSE: The crystal was a non-merohedral twin and the best data
was obtained using the extracted intensities from a single component (Shelx
hklf4 data). Due to the problems of overlap the completeness value is on the
low side.
;
_vrf_PLAT911_mw121120twins_twin1_hklf4 
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600       1052 Report
RESPONSE: The crystal was a non-merohedral twin and the best data
was obtained using the extracted intensities from a single component (Shelx
hklf4 data). Due to the problems of overlap the completeness value is on the
low side.
;
_vrf_PLAT934_mw121120twins_twin1_hklf4 
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..          4 Check 
RESPONSE: The crystal was a non-merohedral twin and the best data
was obtained using the extracted intensities from a single component (Shelx
hklf4 data). Due to the problems of overlap the completeness value is on the
low side.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2021dept_gr_mw98_1
_database_code_depnum_ccdc_archive 'CCDC 2104976'
loop_
_audit_author_name
_audit_author_address
'Madeleine Woodward'
;University of Southampton
United Kingdom
;
_audit_update_record             
;
2021-08-23 deposited with the CCDC.	2021-09-14 downloaded from the CCDC.
;
_audit_creation_date             2021-08-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H60 F2 O4 P4 Sn, 2(C F3 O3 S)'
_chemical_formula_sum            'C74 H60 F8 O10 P4 S2 Sn'
_chemical_formula_weight         1567.91
_chemical_melting_point          ?
_chemical_oxdiff_formula         SnF2O4P4C70H70C2F6O2S6
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'
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      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                   13.7031(3)
_cell_length_b                   15.6126(4)
_cell_length_c                   18.1412(4)
_cell_angle_alpha                69.740(2)
_cell_angle_beta                 70.468(2)
_cell_angle_gamma                76.875(2)
_cell_volume                     3404.20(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    42760
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      31.2400
_cell_measurement_theta_min      3.5770
_shelx_estimated_absorpt_T_max   0.941
_shelx_estimated_absorpt_T_min   0.887
_exptl_absorpt_coefficient_mu    0.613
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86476
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1596
_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  0.0499
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            80126
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.700
_diffrn_reflns_theta_min         3.449
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -6.00  62.00   0.50    0.53    --   21.24  57.00  60.00  136
  2  ω     -6.00 104.00   0.50    0.53    --   21.24  39.00  93.00  220
  3  ω   -107.00 -16.00   0.50    0.53    --  -18.58 -19.00  60.00  182
  4  ω   -101.00   9.00   0.50    0.53    --  -18.58 -39.00 -60.00  220
  5  ω     -6.00  62.00   0.50    0.53    --   21.24  57.00-120.00  136
  6  ω    -67.00 -16.00   0.50    0.53    --   21.24 -19.00-180.00  102
  7  ω      0.00  65.00   0.50    0.53    --   21.24 -99.00-120.00  130
  8  ω      0.00  65.00   0.50    0.53    --   21.24 -99.00-150.00  130
  9  ω    -62.00  23.00   0.50    0.53    --   21.24 -39.00 -60.00  170
 10  ω     22.00  64.00   0.50    0.53    --  -18.58  19.00  30.00   84
 11  ω    -42.00  59.00   0.50    0.53    --  -18.58  57.00-180.00  202
 12  ω    -84.00 -19.00   0.50    0.53    --  -18.58 138.00 -40.63  130
 13  ω    -17.00  64.00   0.50    0.53    --  -18.58  39.00  93.00  162
 14  ω     22.00  54.00   0.50    0.53    --  -18.58  19.00  60.00   64
 15  ω    -34.00  -7.00   0.50    0.53    --   21.24 120.00 173.48   54
 16  ω    -36.00 -10.00   0.50    0.53    --   21.24 124.00 137.75   52
 17  ω    -35.00  -9.00   0.50    0.53    --   21.24 122.00 -14.71   52
 18  ω    -30.00  -3.00   0.50    0.53    --   21.24 114.00 -45.98   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0258446000
_diffrn_orient_matrix_UB_12      0.0148124000
_diffrn_orient_matrix_UB_13      0.0205516000
_diffrn_orient_matrix_UB_21      0.0321264000
_diffrn_orient_matrix_UB_22      -0.0429740000
_diffrn_orient_matrix_UB_23      0.0059660000
_diffrn_orient_matrix_UB_31      0.0369458000
_diffrn_orient_matrix_UB_32      0.0177984000
_diffrn_orient_matrix_UB_33      -0.0377712000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13833
_reflns_number_total             17545
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.64
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.656
_refine_diff_density_min         -1.380
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     892
_refine_ls_number_reflns         17545
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0469
_refine_ls_restrained_S_all      1.020
_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)+(0.0557P)²+7.3862P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1160
_refine_ls_wR_factor_ref         0.1301
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C38(H38), C14(H14), C23(H23), C72(H72), C10(H10), C48(H48), C44(H44),
 C25(H25), C47(H47), C58(H58), C40(H40), C50(H50), C2(H2), C60(H60), C68(H68),
 C6(H6), C69(H69), C21(H21), C8(H8), C71(H71), C39(H39), C54(H54), C19(H19),
 C27(H27), C56(H56), C11(H11), C12(H12), C31(H31), C36(H36), C46(H46), C16(H16),
  C22(H22), C70(H70), C53(H53), C65(H65), C26(H26), C52(H52), C5(H5), C45(H45),
 C15(H15), C4(H4), C59(H59), C51(H51), C20(H20), C42(H42), C57(H57), C17(H17),
 C41(H41), C64(H64), C28(H28), C3(H3), C35(H35), C66(H66), C9(H9), C34(H34),
 C29(H29), C63(H63), C33(H33), C32(H32), C62(H62)
;
_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 0.48485(2) 0.25497(2) 0.26696(2) 0.01791(6) Uani 1 1 d . . . . .
P3 P 0.61933(6) 0.18270(5) 0.09457(4) 0.01888(14) Uani 1 1 d . . . . .
P4 P 0.72500(5) 0.24544(5) 0.28691(4) 0.01857(14) Uani 1 1 d . . . . .
P1 P 0.37374(6) 0.32212(5) 0.43921(4) 0.02073(15) Uani 1 1 d . . . . .
P2 P 0.24477(6) 0.26599(5) 0.23855(4) 0.02106(15) Uani 1 1 d . . . . .
S1 S 0.20817(6) 0.32467(6) 0.80701(5) 0.03079(17) Uani 1 1 d . . . . .
S2 S -0.19934(7) 0.15655(7) 0.70616(5) 0.0381(2) Uani 1 1 d . . . . .
F2 F 0.47600(13) 0.12633(11) 0.32609(10) 0.0218(3) Uani 1 1 d . . . . .
F1 F 0.49094(14) 0.38274(12) 0.20773(11) 0.0269(4) Uani 1 1 d . . . . .
O3 O 0.58914(16) 0.21522(15) 0.17056(12) 0.0222(4) Uani 1 1 d . . . . .
O4 O 0.60614(15) 0.25299(14) 0.30958(12) 0.0192(4) Uani 1 1 d . . . . .
O2 O 0.36187(16) 0.25827(14) 0.22607(12) 0.0224(4) Uani 1 1 d . . . . .
O1 O 0.38057(16) 0.28617(15) 0.36873(12) 0.0238(4) Uani 1 1 d . . . . .
F6 F 0.10118(19) 0.23505(17) 0.76898(14) 0.0489(6) Uani 1 1 d . . . . .
F7 F 0.1949(2) 0.14859(16) 0.84732(16) 0.0556(7) Uani 1 1 d . . . . .
O5 O 0.12010(19) 0.32888(17) 0.87766(15) 0.0354(5) Uani 1 1 d . . . . .
F5 F -0.2433(2) 0.1134(2) 0.86590(14) 0.0560(7) Uani 1 1 d . . . . .
F4 F -0.08256(19) 0.1266(2) 0.80361(16) 0.0612(7) Uani 1 1 d . . . . .
O6 O 0.2032(2) 0.39900(18) 0.73394(15) 0.0396(6) Uani 1 1 d . . . . .
O7 O 0.30847(19) 0.2997(2) 0.82261(16) 0.0436(6) Uani 1 1 d . . . . .
O8 O -0.3060(2) 0.19231(18) 0.71350(17) 0.0414(6) Uani 1 1 d . . . . .
F8 F 0.2668(2) 0.2100(2) 0.71875(17) 0.0670(8) Uani 1 1 d . . . . .
F3 F -0.1954(3) 0.24601(19) 0.80339(19) 0.0695(8) Uani 1 1 d . . . . .
O9 O -0.1790(2) 0.0589(2) 0.71387(19) 0.0472(7) Uani 1 1 d . . . . .
O10 O -0.1243(3) 0.2083(3) 0.64300(19) 0.0744(12) Uani 1 1 d . . . . .
C67 C 0.4416(2) 0.2389(2) 0.50752(17) 0.0236(6) Uani 1 1 d . . . . .
C43 C 0.7581(2) 0.2834(2) 0.35730(17) 0.0222(6) Uani 1 1 d . . . . .
C61 C 0.2391(2) 0.3397(2) 0.49376(19) 0.0258(6) Uani 1 1 d . . . . .
C38 C 0.7200(2) 0.0592(2) 0.32081(19) 0.0263(6) Uani 1 1 d . . . . .
H38 H 0.647477 0.074576 0.325487 0.032 Uiso 1 1 calc R U . . .
C37 C 0.7821(2) 0.1284(2) 0.30029(17) 0.0227(6) Uani 1 1 d . . . . .
C18 C 0.5768(2) 0.2703(2) 0.01351(17) 0.0229(6) Uani 1 1 d . . . . .
C24 C 0.1853(2) 0.3825(2) 0.22692(18) 0.0256(6) Uani 1 1 d . . . . .
C14 C 0.8053(2) 0.0801(2) 0.11282(19) 0.0271(6) Uani 1 1 d . . . . .
H14 H 0.763537 0.043976 0.162219 0.033 Uiso 1 1 calc R U . . .
C7 C 0.5669(2) 0.0802(2) 0.11256(17) 0.0203(5) Uani 1 1 d . . . . .
C23 C 0.5389(3) 0.2472(2) -0.03827(19) 0.0282(6) Uani 1 1 d . . . . .
H23 H 0.531967 0.184833 -0.028929 0.034 Uiso 1 1 calc R U . . .
C13 C 0.7584(2) 0.1574(2) 0.06264(17) 0.0227(6) Uani 1 1 d . . . . .
C72 C 0.4649(3) 0.1486(2) 0.50320(19) 0.0284(6) Uani 1 1 d . . . . .
H72 H 0.449503 0.133543 0.462185 0.034 Uiso 1 1 calc R U . . .
C49 C 0.7785(2) 0.3183(2) 0.18645(17) 0.0244(6) Uani 1 1 d . . . . .
C1 C 0.2254(2) 0.2311(2) 0.16122(18) 0.0240(6) Uani 1 1 d . . . . .
C10 C 0.4775(3) -0.0743(2) 0.1397(2) 0.0335(7) Uani 1 1 d . . . . .
H10 H 0.447511 -0.127885 0.149728 0.040 Uiso 1 1 calc R U . . .
C48 C 0.8095(2) 0.3599(2) 0.3325(2) 0.0292(7) Uani 1 1 d . . . . .
H48 H 0.830514 0.393535 0.276164 0.035 Uiso 1 1 calc R U . . .
C44 C 0.7277(3) 0.2338(2) 0.44018(19) 0.0293(7) Uani 1 1 d . . . . .
H44 H 0.693404 0.180795 0.457171 0.035 Uiso 1 1 calc R U . . .
C25 C 0.2305(3) 0.4441(2) 0.2414(2) 0.0363(8) Uani 1 1 d . . . . .
H25 H 0.293497 0.424542 0.257051 0.044 Uiso 1 1 calc R U . . .
C55 C 0.4239(2) 0.4296(2) 0.40177(18) 0.0245(6) Uani 1 1 d . . . . .
C47 C 0.8302(3) 0.3870(3) 0.3907(2) 0.0361(8) Uani 1 1 d . . . . .
H47 H 0.866307 0.438787 0.374017 0.043 Uiso 1 1 calc R U . . .
C58 C 0.5031(3) 0.5965(2) 0.3229(2) 0.0366(8) Uani 1 1 d . . . . .
H58 H 0.530775 0.653360 0.295036 0.044 Uiso 1 1 calc R U . . .
C40 C 0.8709(3) -0.0547(2) 0.3265(2) 0.0354(8) Uani 1 1 d . . . . .
H40 H 0.901707 -0.116992 0.334421 0.042 Uiso 1 1 calc R U . . .
C50 C 0.7279(3) 0.4085(3) 0.1663(2) 0.0359(8) Uani 1 1 d . . . . .
H50 H 0.664398 0.426376 0.202679 0.043 Uiso 1 1 calc R U . . .
C2 C 0.2631(3) 0.2821(3) 0.0795(2) 0.0332(7) Uani 1 1 d . . . . .
H2 H 0.298855 0.333295 0.066358 0.040 Uiso 1 1 calc R U . . .
C60 C 0.3591(3) 0.5089(2) 0.3728(2) 0.0323(7) Uani 1 1 d . . . . .
H60 H 0.288013 0.505626 0.379840 0.039 Uiso 1 1 calc R U . . .
C68 C 0.4639(3) 0.2604(2) 0.5682(2) 0.0305(7) Uani 1 1 d . . . . .
H68 H 0.448229 0.321840 0.571099 0.037 Uiso 1 1 calc R U . . .
C6 C 0.1748(3) 0.1557(2) 0.1803(2) 0.0305(7) Uani 1 1 d . . . . .
H6 H 0.150103 0.120387 0.235724 0.037 Uiso 1 1 calc R U . . .
C74 C -0.1788(3) 0.1612(3) 0.7988(2) 0.0330(7) Uani 1 1 d . . . . .
C69 C 0.5090(3) 0.1917(3) 0.6244(2) 0.0345(7) Uani 1 1 d . . . . .
H69 H 0.524118 0.206287 0.665810 0.041 Uiso 1 1 calc R U . . .
C21 C 0.5216(3) 0.4057(2) -0.1173(2) 0.0360(8) Uani 1 1 d . . . . .
H21 H 0.502795 0.452121 -0.162206 0.043 Uiso 1 1 calc R U . . .
C8 C 0.6223(3) 0.0133(3) 0.0750(2) 0.0369(8) Uani 1 1 d . . . . .
H8 H 0.690951 0.020354 0.039773 0.044 Uiso 1 1 calc R U . . .
C71 C 0.5113(3) 0.0804(2) 0.5597(2) 0.0327(7) Uani 1 1 d . . . . .
H71 H 0.528420 0.019060 0.556611 0.039 Uiso 1 1 calc R U . . .
C30 C 0.1805(2) 0.1927(2) 0.33544(18) 0.0266(6) Uani 1 1 d . . . . .
C39 C 0.7651(3) -0.0326(2) 0.3344(2) 0.0326(7) Uani 1 1 d . . . . .
H39 H 0.723026 -0.079915 0.349102 0.039 Uiso 1 1 calc R U . . .
C54 C 0.8707(3) 0.2918(3) 0.1326(2) 0.0325(7) Uani 1 1 d . . . . .
H54 H 0.904105 0.230349 0.145701 0.039 Uiso 1 1 calc R U . . .
C19 C 0.5865(3) 0.3618(2) 0.0001(2) 0.0365(8) Uani 1 1 d . . . . .
H19 H 0.611476 0.377842 0.035895 0.044 Uiso 1 1 calc R U . . .
C27 C 0.0917(3) 0.5626(3) 0.2100(2) 0.0381(8) Uani 1 1 d . . . . .
H27 H 0.059647 0.624359 0.204181 0.046 Uiso 1 1 calc R U . . .
C56 C 0.5273(3) 0.4350(2) 0.3926(2) 0.0314(7) Uani 1 1 d . . . . .
H56 H 0.570942 0.381731 0.413702 0.038 Uiso 1 1 calc R U . . .
C11 C 0.4206(3) -0.0070(2) 0.1762(2) 0.0307(7) Uani 1 1 d . . . . .
H11 H 0.351286 -0.013664 0.210346 0.037 Uiso 1 1 calc R U . . .
C12 C 0.4650(2) 0.0697(2) 0.1628(2) 0.0284(6) Uani 1 1 d . . . . .
H12 H 0.426141 0.115919 0.187951 0.034 Uiso 1 1 calc R U . . .
C31 C 0.2363(3) 0.1132(3) 0.3728(2) 0.0370(8) Uani 1 1 d . . . . .
H31 H 0.308323 0.098586 0.347743 0.044 Uiso 1 1 calc R U . . .
C36 C 0.9731(3) 0.1102(3) 0.0180(2) 0.0365(8) Uani 1 1 d . . . . .
H36 H 1.046624 0.093866 0.002261 0.044 Uiso 1 1 calc R U . . .
C46 C 0.7986(3) 0.3389(3) 0.4726(2) 0.0383(8) Uani 1 1 d . . . . .
H46 H 0.811738 0.358503 0.512047 0.046 Uiso 1 1 calc R U . . .
C16 C 0.9276(3) 0.1863(3) -0.0308(2) 0.0362(8) Uani 1 1 d . . . . .
H16 H 0.969841 0.222802 -0.079640 0.043 Uiso 1 1 calc R U . . .
C22 C 0.5110(3) 0.3153(2) -0.1037(2) 0.0349(7) Uani 1 1 d . . . . .
H22 H 0.484679 0.299612 -0.139040 0.042 Uiso 1 1 calc R U . . .
C70 C 0.5320(3) 0.1024(2) 0.6201(2) 0.0342(7) Uani 1 1 d . . . . .
H70 H 0.562343 0.055698 0.658888 0.041 Uiso 1 1 calc R U . . .
C53 C 0.9138(3) 0.3563(3) 0.0592(2) 0.0442(9) Uani 1 1 d . . . . .
H53 H 0.977090 0.338994 0.022396 0.053 Uiso 1 1 calc R U . . .
C65 C 0.1036(3) 0.3940(3) 0.5974(2) 0.0446(9) Uani 1 1 d . . . . .
H65 H 0.082606 0.423940 0.638777 0.053 Uiso 1 1 calc R U . . .
C26 C 0.1831(3) 0.5344(3) 0.2330(3) 0.0442(9) Uani 1 1 d . . . . .
H26 H 0.213568 0.576688 0.243051 0.053 Uiso 1 1 calc R U . . .
C52 C 0.8643(3) 0.4448(3) 0.0403(2) 0.0477(10) Uani 1 1 d . . . . .
H52 H 0.894140 0.488598 -0.009497 0.057 Uiso 1 1 calc R U . . .
C5 C 0.1601(3) 0.1320(3) 0.1177(2) 0.0383(8) Uani 1 1 d . . . . .
H5 H 0.125329 0.080323 0.130420 0.046 Uiso 1 1 calc R U . . .
C45 C 0.7479(3) 0.2623(3) 0.4974(2) 0.0351(8) Uani 1 1 d . . . . .
H45 H 0.726911 0.229184 0.553853 0.042 Uiso 1 1 calc R U . . .
C15 C 0.9123(3) 0.0568(3) 0.0902(2) 0.0333(7) Uani 1 1 d . . . . .
H15 H 0.944188 0.004406 0.123788 0.040 Uiso 1 1 calc R U . . .
C4 C 0.1959(3) 0.1833(3) 0.0377(2) 0.0377(8) Uani 1 1 d . . . . .
H4 H 0.184697 0.167503 -0.004672 0.045 Uiso 1 1 calc R U . . .
C59 C 0.3991(3) 0.5920(2) 0.3338(2) 0.0384(8) Uani 1 1 d . . . . .
H59 H 0.355226 0.646082 0.314402 0.046 Uiso 1 1 calc R U . . .
C51 C 0.7713(3) 0.4712(3) 0.0929(2) 0.0474(10) Uani 1 1 d . . . . .
H51 H 0.737394 0.532343 0.078547 0.057 Uiso 1 1 calc R U . . .
C20 C 0.5594(3) 0.4294(2) -0.0658(2) 0.0414(9) Uani 1 1 d . . . . .
H20 H 0.566804 0.491807 -0.075696 0.050 Uiso 1 1 calc R U . . .
C42 C 0.8882(2) 0.1049(2) 0.2949(2) 0.0303(7) Uani 1 1 d . . . . .
H42 H 0.930236 0.151372 0.282887 0.036 Uiso 1 1 calc R U . . .
C57 C 0.5663(3) 0.5187(3) 0.3525(2) 0.0366(8) Uani 1 1 d . . . . .
H57 H 0.637301 0.522453 0.345270 0.044 Uiso 1 1 calc R U . . .
C17 C 0.8202(3) 0.2102(2) -0.00883(19) 0.0297(7) Uani 1 1 d . . . . .
H17 H 0.788973 0.262702 -0.042827 0.036 Uiso 1 1 calc R U . . .
C73 C 0.1920(3) 0.2248(3) 0.7843(2) 0.0398(8) Uani 1 1 d . . . . .
C41 C 0.9324(3) 0.0138(3) 0.3070(2) 0.0356(8) Uani 1 1 d . . . . .
H41 H 1.005013 -0.001791 0.302050 0.043 Uiso 1 1 calc R U . . .
C64 C 0.0316(3) 0.3618(3) 0.5820(3) 0.0463(10) Uani 1 1 d . . . . .
H64 H -0.040323 0.372964 0.609389 0.056 Uiso 1 1 calc R U . . .
C28 C 0.0467(3) 0.5022(3) 0.1954(2) 0.0379(8) Uani 1 1 d . . . . .
H28 H -0.016420 0.522250 0.179983 0.045 Uiso 1 1 calc R U . . .
C3 C 0.2482(3) 0.2580(3) 0.0182(2) 0.0366(8) Uani 1 1 d . . . . .
H3 H 0.273773 0.292530 -0.037384 0.044 Uiso 1 1 calc R U . . .
C35 C 0.0732(3) 0.2121(3) 0.3711(2) 0.0381(8) Uani 1 1 d . . . . .
H35 H 0.034376 0.265916 0.345057 0.046 Uiso 1 1 calc R U . . .
C66 C 0.2077(3) 0.3840(3) 0.5540(2) 0.0447(9) Uani 1 1 d . . . . .
H66 H 0.257649 0.407413 0.565298 0.054 Uiso 1 1 calc R U . . .
C9 C 0.5772(3) -0.0641(3) 0.0890(3) 0.0448(10) Uani 1 1 d . . . . .
H9 H 0.615262 -0.110176 0.063456 0.054 Uiso 1 1 calc R U . . .
C34 C 0.0245(3) 0.1525(3) 0.4444(2) 0.0471(10) Uani 1 1 d . . . . .
H34 H -0.048463 0.164525 0.468158 0.057 Uiso 1 1 calc R U . . .
C29 C 0.0931(3) 0.4123(3) 0.2031(2) 0.0340(7) Uani 1 1 d . . . . .
H29 H 0.062404 0.370807 0.192195 0.041 Uiso 1 1 calc R U . . .
C63 C 0.0627(3) 0.3128(4) 0.5265(3) 0.0642(15) Uani 1 1 d . . . . .
H63 H 0.012927 0.285162 0.519125 0.077 Uiso 1 1 calc R U . . .
C33 C 0.0817(3) 0.0757(3) 0.4830(2) 0.0495(11) Uani 1 1 d . . . . .
H33 H 0.048576 0.036665 0.534797 0.059 Uiso 1 1 calc R U . . .
C32 C 0.1863(3) 0.0550(3) 0.4471(3) 0.0502(11) Uani 1 1 d . . . . .
H32 H 0.224474 0.000787 0.473298 0.060 Uiso 1 1 calc R U . . .
C62 C 0.1661(3) 0.3033(4) 0.4810(3) 0.0563(13) Uani 1 1 d . . . . .
H62 H 0.186523 0.271530 0.440971 0.068 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 F2 1.9314(16) . ?
Sn1 F1 1.9164(17) . ?
Sn1 O3 2.040(2) . ?
Sn1 O4 2.0447(19) . ?
Sn1 O2 2.040(2) . ?
Sn1 O1 2.057(2) . ?
P3 O3 1.529(2) . ?
P3 C18 1.786(3) . ?
P3 C7 1.785(3) . ?
P3 C13 1.790(3) . ?
P4 O4 1.528(2) . ?
P4 C43 1.795(3) . ?
P4 C37 1.784(3) . ?
P4 C49 1.790(3) . ?
P1 O1 1.534(2) . ?
P1 C67 1.788(3) . ?
P1 C61 1.788(3) . ?
P1 C55 1.780(3) . ?
P2 O2 1.526(2) . ?
P2 C24 1.787(3) . ?
P2 C1 1.783(3) . ?
P2 C30 1.790(3) . ?
S1 O5 1.446(2) . ?
S1 O6 1.438(3) . ?
S1 O7 1.436(3) . ?
S1 C73 1.821(4) . ?
S2 O8 1.419(3) . ?
S2 O9 1.452(3) . ?
S2 O10 1.404(3) . ?
S2 C74 1.822(3) . ?
F6 C73 1.327(5) . ?
F7 C73 1.338(4) . ?
F5 C74 1.331(4) . ?
F4 C74 1.326(4) . ?
F8 C73 1.336(4) . ?
F3 C74 1.319(4) . ?
C67 C72 1.396(4) . ?
C67 C68 1.394(4) . ?
C43 C48 1.387(4) . ?
C43 C44 1.399(4) . ?
C61 C66 1.390(5) . ?
C61 C62 1.371(5) . ?
C38 H38 0.9500 . ?
C38 C37 1.398(4) . ?
C38 C39 1.398(4) . ?
C37 C42 1.396(4) . ?
C18 C23 1.389(4) . ?
C18 C19 1.394(5) . ?
C24 C25 1.390(5) . ?
C24 C29 1.400(4) . ?
C14 H14 0.9500 . ?
C14 C13 1.406(4) . ?
C14 C15 1.381(4) . ?
C7 C8 1.385(4) . ?
C7 C12 1.399(4) . ?
C23 H23 0.9500 . ?
C23 C22 1.390(4) . ?
C13 C17 1.385(4) . ?
C72 H72 0.9500 . ?
C72 C71 1.400(5) . ?
C49 C50 1.402(5) . ?
C49 C54 1.392(4) . ?
C1 C2 1.398(4) . ?
C1 C6 1.384(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(5) . ?
C10 C9 1.377(5) . ?
C48 H48 0.9500 . ?
C48 C47 1.393(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.387(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.391(5) . ?
C55 C60 1.400(4) . ?
C55 C56 1.389(4) . ?
C47 H47 0.9500 . ?
C47 C46 1.378(5) . ?
C58 H58 0.9500 . ?
C58 C59 1.387(6) . ?
C58 C57 1.376(5) . ?
C40 H40 0.9500 . ?
C40 C39 1.382(5) . ?
C40 C41 1.389(5) . ?
C50 H50 0.9500 . ?
C50 C51 1.385(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.378(5) . ?
C60 H60 0.9500 . ?
C60 C59 1.383(5) . ?
C68 H68 0.9500 . ?
C68 C69 1.392(5) . ?
C6 H6 0.9500 . ?
C6 C5 1.395(5) . ?
C69 H69 0.9500 . ?
C69 C70 1.383(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.379(5) . ?
C21 C20 1.389(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.389(5) . ?
C71 H71 0.9500 . ?
C71 C70 1.381(5) . ?
C30 C31 1.384(5) . ?
C30 C35 1.403(5) . ?
C39 H39 0.9500 . ?
C54 H54 0.9500 . ?
C54 C53 1.397(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.387(5) . ?
C27 H27 0.9500 . ?
C27 C26 1.382(5) . ?
C27 C28 1.372(6) . ?
C56 H56 0.9500 . ?
C56 C57 1.387(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.376(4) . ?
C12 H12 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.389(5) . ?
C36 H36 0.9500 . ?
C36 C16 1.374(5) . ?
C36 C15 1.391(5) . ?
C46 H46 0.9500 . ?
C46 C45 1.381(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.388(5) . ?
C22 H22 0.9500 . ?
C70 H70 0.9500 . ?
C53 H53 0.9500 . ?
C53 C52 1.375(6) . ?
C65 H65 0.9500 . ?
C65 C64 1.346(6) . ?
C65 C66 1.383(5) . ?
C26 H26 0.9500 . ?
C52 H52 0.9500 . ?
C52 C51 1.387(6) . ?
C5 H5 0.9500 . ?
C5 C4 1.374(5) . ?
C45 H45 0.9500 . ?
C15 H15 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.388(5) . ?
C59 H59 0.9500 . ?
C51 H51 0.9500 . ?
C20 H20 0.9500 . ?
C42 H42 0.9500 . ?
C42 C41 1.384(5) . ?
C57 H57 0.9500 . ?
C17 H17 0.9500 . ?
C41 H41 0.9500 . ?
C64 H64 0.9500 . ?
C64 C63 1.371(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.383(5) . ?
C3 H3 0.9500 . ?
C35 H35 0.9500 . ?
C35 C34 1.383(5) . ?
C66 H66 0.9500 . ?
C9 H9 0.9500 . ?
C34 H34 0.9500 . ?
C34 C33 1.380(6) . ?
C29 H29 0.9500 . ?
C63 H63 0.9500 . ?
C63 C62 1.385(5) . ?
C33 H33 0.9500 . ?
C33 C32 1.377(6) . ?
C32 H32 0.9500 . ?
C62 H62 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
F2 Sn1 O3 88.08(8) . . ?
F2 Sn1 O4 90.75(7) . . ?
F2 Sn1 O2 89.52(8) . . ?
F2 Sn1 O1 88.22(8) . . ?
F1 Sn1 F2 178.78(7) . . ?
F1 Sn1 O3 92.10(8) . . ?
F1 Sn1 O4 90.46(8) . . ?
F1 Sn1 O2 89.27(8) . . ?
F1 Sn1 O1 91.61(8) . . ?
O3 Sn1 O4 89.34(8) . . ?
O3 Sn1 O1 176.24(8) . . ?
O4 Sn1 O1 90.02(8) . . ?
O2 Sn1 O3 91.78(8) . . ?
O2 Sn1 O4 178.85(8) . . ?
O2 Sn1 O1 88.87(8) . . ?
O3 P3 C18 110.55(13) . . ?
O3 P3 C7 113.32(12) . . ?
O3 P3 C13 108.38(13) . . ?
C18 P3 C13 109.21(14) . . ?
C7 P3 C18 108.33(14) . . ?
C7 P3 C13 106.93(14) . . ?
O4 P4 C43 107.99(12) . . ?
O4 P4 C37 110.79(13) . . ?
O4 P4 C49 112.15(13) . . ?
C37 P4 C43 106.13(14) . . ?
C37 P4 C49 112.45(14) . . ?
C49 P4 C43 106.97(14) . . ?
O1 P1 C67 110.00(13) . . ?
O1 P1 C61 107.95(13) . . ?
O1 P1 C55 111.18(13) . . ?
C67 P1 C61 108.77(14) . . ?
C55 P1 C67 110.85(14) . . ?
C55 P1 C61 107.98(15) . . ?
O2 P2 C24 111.04(14) . . ?
O2 P2 C1 108.53(13) . . ?
O2 P2 C30 112.38(13) . . ?
C24 P2 C30 110.37(15) . . ?
C1 P2 C24 106.98(14) . . ?
C1 P2 C30 107.30(15) . . ?
O5 S1 C73 102.50(16) . . ?
O6 S1 O5 114.69(16) . . ?
O6 S1 C73 103.80(17) . . ?
O7 S1 O5 115.27(16) . . ?
O7 S1 O6 115.14(16) . . ?
O7 S1 C73 102.95(19) . . ?
O8 S2 O9 112.79(17) . . ?
O8 S2 C74 103.77(17) . . ?
O9 S2 C74 103.19(17) . . ?
O10 S2 O8 117.5(2) . . ?
O10 S2 O9 113.9(2) . . ?
O10 S2 C74 103.50(18) . . ?
P3 O3 Sn1 153.73(13) . . ?
P4 O4 Sn1 143.22(12) . . ?
P2 O2 Sn1 150.92(13) . . ?
P1 O1 Sn1 141.87(13) . . ?
C72 C67 P1 118.2(2) . . ?
C68 C67 P1 121.6(2) . . ?
C68 C67 C72 120.0(3) . . ?
C48 C43 P4 122.5(2) . . ?
C48 C43 C44 120.1(3) . . ?
C44 C43 P4 117.3(2) . . ?
C66 C61 P1 120.8(3) . . ?
C62 C61 P1 120.1(3) . . ?
C62 C61 C66 118.9(3) . . ?
C37 C38 H38 120.1 . . ?
C39 C38 H38 120.1 . . ?
C39 C38 C37 119.8(3) . . ?
C38 C37 P4 120.4(2) . . ?
C42 C37 P4 119.9(2) . . ?
C42 C37 C38 119.6(3) . . ?
C23 C18 P3 120.4(2) . . ?
C23 C18 C19 120.0(3) . . ?
C19 C18 P3 119.5(2) . . ?
C25 C24 P2 120.1(2) . . ?
C25 C24 C29 119.6(3) . . ?
C29 C24 P2 120.2(3) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C15 C14 C13 119.9(3) . . ?
C8 C7 P3 121.9(2) . . ?
C8 C7 C12 119.3(3) . . ?
C12 C7 P3 118.8(2) . . ?
C18 C23 H23 120.0 . . ?
C18 C23 C22 120.0(3) . . ?
C22 C23 H23 120.0 . . ?
C14 C13 P3 117.6(2) . . ?
C17 C13 P3 122.7(2) . . ?
C17 C13 C14 119.6(3) . . ?
C67 C72 H72 120.2 . . ?
C67 C72 C71 119.5(3) . . ?
C71 C72 H72 120.2 . . ?
C50 C49 P4 116.3(2) . . ?
C54 C49 P4 123.1(3) . . ?
C54 C49 C50 120.3(3) . . ?
C2 C1 P2 118.2(2) . . ?
C6 C1 P2 121.7(2) . . ?
C6 C1 C2 120.1(3) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.5(3) . . ?
C43 C48 H48 120.3 . . ?
C43 C48 C47 119.5(3) . . ?
C47 C48 H48 120.3 . . ?
C43 C44 H44 120.2 . . ?
C45 C44 C43 119.6(3) . . ?
C45 C44 H44 120.2 . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.7(3) . . ?
C26 C25 H25 120.1 . . ?
C60 C55 P1 117.9(2) . . ?
C56 C55 P1 121.8(2) . . ?
C56 C55 C60 119.9(3) . . ?
C48 C47 H47 119.8 . . ?
C46 C47 C48 120.3(3) . . ?
C46 C47 H47 119.8 . . ?
C59 C58 H58 119.9 . . ?
C57 C58 H58 119.9 . . ?
C57 C58 C59 120.2(3) . . ?
C39 C40 H40 119.8 . . ?
C39 C40 C41 120.3(3) . . ?
C41 C40 H40 119.8 . . ?
C49 C50 H50 120.4 . . ?
C51 C50 C49 119.3(3) . . ?
C51 C50 H50 120.4 . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.8(3) . . ?
C3 C2 H2 120.1 . . ?
C55 C60 H60 120.1 . . ?
C59 C60 C55 119.7(3) . . ?
C59 C60 H60 120.1 . . ?
C67 C68 H68 120.1 . . ?
C69 C68 C67 119.8(3) . . ?
C69 C68 H68 120.1 . . ?
C1 C6 H6 120.2 . . ?
C1 C6 C5 119.6(3) . . ?
C5 C6 H6 120.2 . . ?
F5 C74 S2 111.6(2) . . ?
F4 C74 S2 111.9(2) . . ?
F4 C74 F5 106.9(3) . . ?
F3 C74 S2 112.1(3) . . ?
F3 C74 F5 106.3(3) . . ?
F3 C74 F4 107.6(3) . . ?
C68 C69 H69 119.9 . . ?
C70 C69 C68 120.1(3) . . ?
C70 C69 H69 119.9 . . ?
C22 C21 H21 119.7 . . ?
C22 C21 C20 120.6(3) . . ?
C20 C21 H21 119.7 . . ?
C7 C8 H8 120.1 . . ?
C7 C8 C9 119.9(3) . . ?
C9 C8 H8 120.1 . . ?
C72 C71 H71 120.0 . . ?
C70 C71 C72 120.0(3) . . ?
C70 C71 H71 120.0 . . ?
C31 C30 P2 119.3(2) . . ?
C31 C30 C35 120.0(3) . . ?
C35 C30 P2 120.6(3) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 120.0(3) . . ?
C40 C39 H39 120.0 . . ?
C49 C54 H54 120.2 . . ?
C49 C54 C53 119.5(4) . . ?
C53 C54 H54 120.2 . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.7(3) . . ?
C20 C19 H19 120.1 . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C28 C27 C26 120.7(3) . . ?
C55 C56 H56 120.2 . . ?
C57 C56 C55 119.5(3) . . ?
C57 C56 H56 120.2 . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 119.6(3) . . ?
C12 C11 H11 120.2 . . ?
C7 C12 H12 119.7 . . ?
C11 C12 C7 120.6(3) . . ?
C11 C12 H12 119.7 . . ?
C30 C31 H31 120.2 . . ?
C30 C31 C32 119.6(3) . . ?
C32 C31 H31 120.2 . . ?
C16 C36 H36 119.8 . . ?
C16 C36 C15 120.4(3) . . ?
C15 C36 H36 119.8 . . ?
C47 C46 H46 119.8 . . ?
C47 C46 C45 120.3(3) . . ?
C45 C46 H46 119.8 . . ?
C36 C16 H16 119.9 . . ?
C36 C16 C17 120.3(3) . . ?
C17 C16 H16 119.9 . . ?
C23 C22 H22 120.1 . . ?
C21 C22 C23 119.8(3) . . ?
C21 C22 H22 120.1 . . ?
C69 C70 H70 119.7 . . ?
C71 C70 C69 120.5(3) . . ?
C71 C70 H70 119.7 . . ?
C54 C53 H53 120.1 . . ?
C52 C53 C54 119.8(4) . . ?
C52 C53 H53 120.1 . . ?
C64 C65 H65 119.5 . . ?
C64 C65 C66 121.0(4) . . ?
C66 C65 H65 119.5 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 119.9(4) . . ?
C27 C26 H26 120.0 . . ?
C53 C52 H52 119.5 . . ?
C53 C52 C51 120.9(3) . . ?
C51 C52 H52 119.5 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 120.0(3) . . ?
C4 C5 H5 120.0 . . ?
C44 C45 H45 119.9 . . ?
C46 C45 C44 120.2(3) . . ?
C46 C45 H45 119.9 . . ?
C14 C15 C36 119.8(3) . . ?
C14 C15 H15 120.1 . . ?
C36 C15 H15 120.1 . . ?
C5 C4 H4 119.7 . . ?
C5 C4 C3 120.6(3) . . ?
C3 C4 H4 119.7 . . ?
C58 C59 H59 120.0 . . ?
C60 C59 C58 120.0(3) . . ?
C60 C59 H59 120.0 . . ?
C50 C51 C52 120.1(4) . . ?
C50 C51 H51 119.9 . . ?
C52 C51 H51 119.9 . . ?
C21 C20 H20 120.1 . . ?
C19 C20 C21 119.8(3) . . ?
C19 C20 H20 120.1 . . ?
C37 C42 H42 120.0 . . ?
C41 C42 C37 120.1(3) . . ?
C41 C42 H42 120.0 . . ?
C58 C57 C56 120.6(3) . . ?
C58 C57 H57 119.7 . . ?
C56 C57 H57 119.7 . . ?
C13 C17 C16 120.0(3) . . ?
C13 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
F6 C73 S1 111.6(3) . . ?
F6 C73 F7 107.1(3) . . ?
F6 C73 F8 107.2(3) . . ?
F7 C73 S1 111.2(3) . . ?
F8 C73 S1 111.5(3) . . ?
F8 C73 F7 107.9(3) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 C40 120.2(3) . . ?
C42 C41 H41 119.9 . . ?
C65 C64 H64 120.2 . . ?
C65 C64 C63 119.5(4) . . ?
C63 C64 H64 120.2 . . ?
C27 C28 H28 119.9 . . ?
C27 C28 C29 120.1(3) . . ?
C29 C28 H28 119.9 . . ?
C2 C3 C4 119.9(3) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C30 C35 H35 120.2 . . ?
C34 C35 C30 119.6(4) . . ?
C34 C35 H35 120.2 . . ?
C61 C66 H66 120.1 . . ?
C65 C66 C61 119.8(4) . . ?
C65 C66 H66 120.1 . . ?
C10 C9 C8 120.2(3) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C35 C34 H34 120.0 . . ?
C33 C34 C35 120.0(4) . . ?
C33 C34 H34 120.0 . . ?
C24 C29 H29 120.1 . . ?
C28 C29 C24 119.9(3) . . ?
C28 C29 H29 120.1 . . ?
C64 C63 H63 119.8 . . ?
C64 C63 C62 120.5(4) . . ?
C62 C63 H63 119.8 . . ?
C34 C33 H33 119.8 . . ?
C32 C33 C34 120.5(4) . . ?
C32 C33 H33 119.8 . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.3(4) . . ?
C33 C32 H32 119.9 . . ?
C61 C62 C63 120.1(4) . . ?
C61 C62 H62 120.0 . . ?
C63 C62 H62 120.0 . . ?

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
P3 C18 C23 C22 -176.7(3) . . . . ?
P3 C18 C19 C20 176.1(3) . . . . ?
P3 C7 C8 C9 -178.1(3) . . . . ?
P3 C7 C12 C11 178.0(3) . . . . ?
P3 C13 C17 C16 -179.2(3) . . . . ?
P4 C43 C48 C47 178.2(3) . . . . ?
P4 C43 C44 C45 -177.6(3) . . . . ?
P4 C37 C42 C41 178.6(3) . . . . ?
P4 C49 C50 C51 173.5(3) . . . . ?
P4 C49 C54 C53 -172.5(3) . . . . ?
P1 C67 C72 C71 -175.4(3) . . . . ?
P1 C67 C68 C69 174.7(3) . . . . ?
P1 C61 C66 C65 -177.7(3) . . . . ?
P1 C61 C62 C63 176.6(4) . . . . ?
P1 C55 C60 C59 -171.9(3) . . . . ?
P1 C55 C56 C57 170.8(3) . . . . ?
P2 C24 C25 C26 -179.4(3) . . . . ?
P2 C24 C29 C28 179.0(3) . . . . ?
P2 C1 C2 C3 -179.0(3) . . . . ?
P2 C1 C6 C5 179.0(3) . . . . ?
P2 C30 C31 C32 -178.6(3) . . . . ?
P2 C30 C35 C34 177.4(3) . . . . ?
O3 P3 C18 C23 -142.4(2) . . . . ?
O3 P3 C18 C19 40.6(3) . . . . ?
O3 P3 C7 C8 -143.6(3) . . . . ?
O3 P3 C7 C12 39.6(3) . . . . ?
O3 P3 C13 C14 69.5(3) . . . . ?
O3 P3 C13 C17 -110.9(3) . . . . ?
O4 P4 C43 C48 -116.9(3) . . . . ?
O4 P4 C43 C44 61.6(3) . . . . ?
O4 P4 C37 C38 6.0(3) . . . . ?
O4 P4 C37 C42 -170.3(2) . . . . ?
O4 P4 C49 C50 45.1(3) . . . . ?
O4 P4 C49 C54 -140.6(3) . . . . ?
O2 P2 C24 C25 -25.8(3) . . . . ?
O2 P2 C24 C29 154.2(3) . . . . ?
O2 P2 C1 C2 -62.3(3) . . . . ?
O2 P2 C1 C6 117.7(3) . . . . ?
O2 P2 C30 C31 -26.9(3) . . . . ?
O2 P2 C30 C35 156.9(3) . . . . ?
O1 P1 C67 C72 -16.9(3) . . . . ?
O1 P1 C67 C68 168.1(3) . . . . ?
O1 P1 C61 C66 -171.1(3) . . . . ?
O1 P1 C61 C62 14.0(4) . . . . ?
O1 P1 C55 C60 79.8(3) . . . . ?
O1 P1 C55 C56 -93.1(3) . . . . ?
O5 S1 C73 F6 59.2(3) . . . . ?
O5 S1 C73 F7 -60.3(3) . . . . ?
O5 S1 C73 F8 179.1(3) . . . . ?
O6 S1 C73 F6 -60.4(3) . . . . ?
O6 S1 C73 F7 -180.0(3) . . . . ?
O6 S1 C73 F8 59.5(3) . . . . ?
O7 S1 C73 F6 179.2(2) . . . . ?
O7 S1 C73 F7 59.7(3) . . . . ?
O7 S1 C73 F8 -60.9(3) . . . . ?
O8 S2 C74 F5 57.9(3) . . . . ?
O8 S2 C74 F4 177.7(3) . . . . ?
O8 S2 C74 F3 -61.3(3) . . . . ?
O9 S2 C74 F5 -59.9(3) . . . . ?
O9 S2 C74 F4 59.8(3) . . . . ?
O9 S2 C74 F3 -179.1(3) . . . . ?
O10 S2 C74 F5 -178.9(3) . . . . ?
O10 S2 C74 F4 -59.1(3) . . . . ?
O10 S2 C74 F3 61.9(3) . . . . ?
C67 P1 O1 Sn1 -68.6(2) . . . . ?
C67 P1 C61 C66 69.6(3) . . . . ?
C67 P1 C61 C62 -105.4(4) . . . . ?
C67 P1 C55 C60 -157.5(2) . . . . ?
C67 P1 C55 C56 29.6(3) . . . . ?
C67 C72 C71 C70 1.0(5) . . . . ?
C67 C68 C69 C70 0.1(5) . . . . ?
C43 P4 O4 Sn1 163.8(2) . . . . ?
C43 P4 C37 C38 123.0(2) . . . . ?
C43 P4 C37 C42 -53.4(3) . . . . ?
C43 P4 C49 C50 -73.1(3) . . . . ?
C43 P4 C49 C54 101.1(3) . . . . ?
C43 C48 C47 C46 -0.9(5) . . . . ?
C43 C44 C45 C46 -0.6(5) . . . . ?
C61 P1 O1 Sn1 172.9(2) . . . . ?
C61 P1 C67 C72 101.1(3) . . . . ?
C61 P1 C67 C68 -73.8(3) . . . . ?
C61 P1 C55 C60 -38.4(3) . . . . ?
C61 P1 C55 C56 148.7(3) . . . . ?
C38 C37 C42 C41 2.2(5) . . . . ?
C37 P4 O4 Sn1 -80.3(2) . . . . ?
C37 P4 C43 C48 124.2(3) . . . . ?
C37 P4 C43 C44 -57.2(3) . . . . ?
C37 P4 C49 C50 170.8(2) . . . . ?
C37 P4 C49 C54 -15.0(3) . . . . ?
C37 C38 C39 C40 -0.9(5) . . . . ?
C37 C42 C41 C40 -1.5(5) . . . . ?
C18 P3 O3 Sn1 66.4(3) . . . . ?
C18 P3 C7 C8 93.3(3) . . . . ?
C18 P3 C7 C12 -83.4(3) . . . . ?
C18 P3 C13 C14 -170.0(2) . . . . ?
C18 P3 C13 C17 9.6(3) . . . . ?
C18 C23 C22 C21 0.3(5) . . . . ?
C18 C19 C20 C21 0.9(6) . . . . ?
C24 P2 O2 Sn1 76.8(3) . . . . ?
C24 P2 C1 C2 57.6(3) . . . . ?
C24 P2 C1 C6 -122.4(3) . . . . ?
C24 P2 C30 C31 -151.5(3) . . . . ?
C24 P2 C30 C35 32.4(3) . . . . ?
C24 C25 C26 C27 -0.2(6) . . . . ?
C14 C13 C17 C16 0.4(5) . . . . ?
C7 P3 O3 Sn1 -55.4(3) . . . . ?
C7 P3 C18 C23 -17.7(3) . . . . ?
C7 P3 C18 C19 165.3(3) . . . . ?
C7 P3 C13 C14 -53.0(3) . . . . ?
C7 P3 C13 C17 126.6(3) . . . . ?
C7 C8 C9 C10 0.3(7) . . . . ?
C23 C18 C19 C20 -0.9(5) . . . . ?
C13 P3 O3 Sn1 -173.9(3) . . . . ?
C13 P3 C18 C23 98.5(3) . . . . ?
C13 P3 C18 C19 -78.6(3) . . . . ?
C13 P3 C7 C8 -24.3(3) . . . . ?
C13 P3 C7 C12 159.0(2) . . . . ?
C13 C14 C15 C36 0.3(5) . . . . ?
C72 C67 C68 C69 -0.2(5) . . . . ?
C72 C71 C70 C69 -1.1(5) . . . . ?
C49 P4 O4 Sn1 46.2(2) . . . . ?
C49 P4 C43 C48 4.0(3) . . . . ?
C49 P4 C43 C44 -177.5(2) . . . . ?
C49 P4 C37 C38 -120.4(2) . . . . ?
C49 P4 C37 C42 63.3(3) . . . . ?
C49 C50 C51 C52 -0.4(6) . . . . ?
C49 C54 C53 C52 -0.8(6) . . . . ?
C1 P2 O2 Sn1 -165.8(3) . . . . ?
C1 P2 C24 C25 -144.0(3) . . . . ?
C1 P2 C24 C29 35.9(3) . . . . ?
C1 P2 C30 C31 92.3(3) . . . . ?
C1 P2 C30 C35 -83.8(3) . . . . ?
C1 C2 C3 C4 0.1(6) . . . . ?
C1 C6 C5 C4 0.0(6) . . . . ?
C10 C11 C12 C7 0.1(5) . . . . ?
C48 C43 C44 C45 1.0(5) . . . . ?
C48 C47 C46 C45 1.3(6) . . . . ?
C44 C43 C48 C47 -0.3(5) . . . . ?
C25 C24 C29 C28 -1.0(5) . . . . ?
C55 P1 O1 Sn1 54.6(3) . . . . ?
C55 P1 C67 C72 -140.3(2) . . . . ?
C55 P1 C67 C68 44.7(3) . . . . ?
C55 P1 C61 C66 -50.8(3) . . . . ?
C55 P1 C61 C62 134.3(4) . . . . ?
C55 C60 C59 C58 0.5(5) . . . . ?
C55 C56 C57 C58 1.1(5) . . . . ?
C47 C46 C45 C44 -0.6(6) . . . . ?
C50 C49 C54 C53 1.5(5) . . . . ?
C2 C1 C6 C5 -1.0(5) . . . . ?
C60 C55 C56 C57 -2.0(5) . . . . ?
C68 C67 C72 C71 -0.4(5) . . . . ?
C68 C69 C70 C71 0.5(6) . . . . ?
C6 C1 C2 C3 1.0(5) . . . . ?
C6 C5 C4 C3 1.0(6) . . . . ?
C8 C7 C12 C11 1.2(5) . . . . ?
C30 P2 O2 Sn1 -47.3(3) . . . . ?
C30 P2 C24 C25 99.5(3) . . . . ?
C30 P2 C24 C29 -80.5(3) . . . . ?
C30 P2 C1 C2 176.1(3) . . . . ?
C30 P2 C1 C6 -4.0(3) . . . . ?
C30 C31 C32 C33 0.7(7) . . . . ?
C30 C35 C34 C33 1.6(6) . . . . ?
C39 C38 C37 P4 -177.4(2) . . . . ?
C39 C38 C37 C42 -1.0(5) . . . . ?
C39 C40 C41 C42 -0.4(5) . . . . ?
C54 C49 C50 C51 -0.9(5) . . . . ?
C54 C53 C52 C51 -0.5(7) . . . . ?
C19 C18 C23 C22 0.3(5) . . . . ?
C27 C28 C29 C24 0.9(5) . . . . ?
C56 C55 C60 C59 1.2(5) . . . . ?
C11 C10 C9 C8 1.0(6) . . . . ?
C12 C7 C8 C9 -1.4(6) . . . . ?
C31 C30 C35 C34 1.3(6) . . . . ?
C36 C16 C17 C13 0.3(5) . . . . ?
C16 C36 C15 C14 0.4(5) . . . . ?
C22 C21 C20 C19 -0.3(6) . . . . ?
C53 C52 C51 C50 1.1(7) . . . . ?
C65 C64 C63 C62 -5.8(9) . . . . ?
C26 C27 C28 C29 -0.5(6) . . . . ?
C5 C4 C3 C2 -1.1(6) . . . . ?
C15 C14 C13 P3 178.9(3) . . . . ?
C15 C14 C13 C17 -0.7(5) . . . . ?
C15 C36 C16 C17 -0.7(5) . . . . ?
C59 C58 C57 C56 0.6(5) . . . . ?
C20 C21 C22 C23 -0.3(6) . . . . ?
C57 C58 C59 C60 -1.4(5) . . . . ?
C41 C40 C39 C38 1.6(5) . . . . ?
C64 C65 C66 C61 -0.4(7) . . . . ?
C64 C63 C62 C61 2.7(9) . . . . ?
C28 C27 C26 C25 0.1(6) . . . . ?
C35 C30 C31 C32 -2.5(6) . . . . ?
C35 C34 C33 C32 -3.4(7) . . . . ?
C66 C61 C62 C63 1.5(7) . . . . ?
C66 C65 C64 C63 4.6(8) . . . . ?
C9 C10 C11 C12 -1.3(6) . . . . ?
C34 C33 C32 C31 2.2(7) . . . . ?
C29 C24 C25 C26 0.7(5) . . . . ?
C62 C61 C66 C65 -2.7(6) . . . . ?

_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 2.050
_oxdiff_exptl_absorpt_empirical_full_min 0.592
# start Validation Reply Form
_vrf_PLAT910_2021dept_gr_mw98_1  
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         35 Note  
RESPONSE: The unit cell is relatively large and the low angle reflections are
 likely missing due to the beamstop.
;
_vrf_PLAT971_2021dept_gr_mw98_1  
;
PROBLEM: Check Calcd Resid. Dens.  0.96A   From S2              2.62 eA-3  
RESPONSE: Due to unresolved disorder around the triflate anion. The disorder is
 minor (<15%) and not considered worth modelling. 
;
# end Validation Reply Form
_exptl_crystal_recrystallization_method 'Slow evaporation'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Hygroscopic
