# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_krc121a_1
_database_code_depnum_ccdc_archive 'CCDC 2169640'
loop_
_audit_author_name
_audit_author_address
'Kelsey Cairns'
;University of Southampton
United Kingdom
;
_audit_update_record             
;
2022-04-29 deposited with the CCDC.	2022-08-11 downloaded from the CCDC.
;
_audit_creation_date             2021-11-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6427)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H27 F3 O6 P3 Pb S, C F3 O3 S'
_chemical_formula_sum            'C11 H27 F6 O9 P3 Pb S2'
_chemical_formula_weight         781.54
_chemical_melting_point          ?
_chemical_oxdiff_formula         PbS2O9F6P3C11H27
_chemical_oxdiff_usercomment     467a
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   9.7633(3)
_cell_length_b                   14.2131(4)
_cell_length_c                   18.8859(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.257(2)
_cell_angle_gamma                90
_cell_volume                     2593.57(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22183
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      31.7630
_cell_measurement_theta_min      1.8170
_shelx_estimated_absorpt_T_max   0.544
_shelx_estimated_absorpt_T_min   0.168
_exptl_absorpt_coefficient_mu    6.931
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63032
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.002
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            30244
_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         28.699
_diffrn_reflns_theta_min         2.108
_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    -45.00 -16.00   0.50    0.30    --   21.25 -19.00 -60.00   58
  2  ω    -66.00 -16.00   0.50    0.30    --   21.25 -19.00 -90.00  100
  3  ω    -62.00 -18.00   0.50    0.30    --   21.25 -19.00  60.00   88
  4  ω    -18.00  23.00   0.50    0.30    --   21.25 -77.00 120.00   82
  5  ω     22.00  64.00   0.50    0.30    --  -18.75  19.00  60.00   84
  6  ω    -73.00  -6.00   0.50    0.30    --  -18.75 118.00 116.00  134
  7  ω     22.00  64.00   0.50    0.30    --  -18.75  19.00   0.00   84
  8  ω     12.00  76.00   0.50    0.30    --   21.25-118.00  30.00  128
  9  ω      0.00  65.00   0.50    0.30    --   21.25 -99.00  60.00  130
 10  ω     22.00  64.00   0.50    0.30    --  -18.75  19.00-150.00   84
 11  ω     22.00  64.00   0.50    0.30    --  -18.75  19.00-180.00   84
 12  ω    -56.00   9.00   0.50    0.30    --  -18.75 -57.00-180.00  130
;
_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      -0.0020691000
_diffrn_orient_matrix_UB_12      0.0138502000
_diffrn_orient_matrix_UB_13      0.0359100000
_diffrn_orient_matrix_UB_21      -0.0104961000
_diffrn_orient_matrix_UB_22      0.0473979000
_diffrn_orient_matrix_UB_23      -0.0112821000
_diffrn_orient_matrix_UB_31      -0.0726179000
_diffrn_orient_matrix_UB_32      -0.0071898000
_diffrn_orient_matrix_UB_33      -0.0049162000
_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                5816
_reflns_number_total             6662
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.716
_refine_diff_density_min         -1.161
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         6662
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0223
_refine_ls_restrained_S_all      1.026
_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)+(0.0160P)²+0.9794P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0432
_refine_ls_wR_factor_ref         0.0447
_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:
 C4(H4A,H4B,H4C), C8(H8A,H8B,H8C), C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C2(H2A,
 H2B,H2C), C9(H9A,H9B,H9C), C7(H7A,H7B,H7C), 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
Pb1 Pb 0.45440(2) 0.64614(2) 0.51380(2) 0.01052(3) Uani 1 1 d . . . . .
S002 S 0.20161(6) 0.83028(5) 0.45746(4) 0.01362(13) Uani 1 1 d . . . . .
S003 S 0.62743(6) 0.55559(5) 0.35724(3) 0.01386(13) Uani 1 1 d . . . . .
P3 P 0.68950(7) 0.84010(5) 0.52199(4) 0.01359(14) Uani 1 1 d . . . . .
P2 P 0.75570(6) 0.53741(5) 0.60866(4) 0.01308(14) Uani 1 1 d . . . . .
P1 P 0.33853(7) 0.75024(5) 0.67535(4) 0.01537(15) Uani 1 1 d . . . . .
F5 F 0.15374(17) 0.93158(13) 0.34027(9) 0.0303(4) Uani 1 1 d . . . . .
F4 F 0.08410(17) 0.78862(13) 0.32736(9) 0.0278(4) Uani 1 1 d . . . . .
F6 F -0.02941(17) 0.88769(15) 0.38201(10) 0.0347(5) Uani 1 1 d . . . . .
F3 F 0.73957(18) 0.67747(15) 0.27815(11) 0.0378(5) Uani 1 1 d . . . . .
F2 F 0.85063(16) 0.54760(14) 0.29532(10) 0.0319(4) Uani 1 1 d . . . . .
F1 F 0.86097(18) 0.64925(14) 0.37982(11) 0.0365(5) Uani 1 1 d . . . . .
O4 O 0.56373(19) 0.63350(13) 0.38882(11) 0.0188(4) Uani 1 1 d . . . . .
O7 O 0.33562(18) 0.80936(15) 0.43713(11) 0.0204(4) Uani 1 1 d . . . . .
O1 O 0.43160(18) 0.72754(14) 0.62057(10) 0.0188(4) Uani 1 1 d . . . . .
O9 O 0.19676(19) 0.91364(14) 0.49945(10) 0.0206(4) Uani 1 1 d . . . . .
O6 O 0.69015(17) 0.48605(14) 0.40731(10) 0.0183(4) Uani 1 1 d . . . . .
O2 O 0.61438(16) 0.53445(13) 0.56376(9) 0.0132(4) Uani 1 1 d . . . . .
O8 O 0.13187(18) 0.74949(14) 0.48109(10) 0.0192(4) Uani 1 1 d . . . . .
O5 O 0.55044(18) 0.51901(15) 0.29265(10) 0.0237(5) Uani 1 1 d . . . . .
O3 O 0.65263(17) 0.73834(13) 0.53221(10) 0.0170(4) Uani 1 1 d . . . . .
C10 C 0.7768(3) 0.6106(2) 0.32639(16) 0.0220(6) Uani 1 1 d . . . . .
C11 C 0.0977(3) 0.8610(2) 0.37223(16) 0.0194(6) Uani 1 1 d . . . . .
C4 C 0.7587(3) 0.6143(2) 0.68318(16) 0.0237(6) Uani 1 1 d . . . . .
H4A H 0.728149 0.677100 0.666333 0.036 Uiso 1 1 calc R U . . .
H4B H 0.853037 0.617915 0.708984 0.036 Uiso 1 1 calc R U . . .
H4C H 0.696401 0.590115 0.715271 0.036 Uiso 1 1 calc R U . . .
C8 C 0.8675(3) 0.8593(2) 0.55553(17) 0.0206(6) Uani 1 1 d . . . . .
H8A H 0.884180 0.844605 0.606734 0.031 Uiso 1 1 calc R U . . .
H8B H 0.891019 0.925334 0.548276 0.031 Uiso 1 1 calc R U . . .
H8C H 0.925044 0.818661 0.530006 0.031 Uiso 1 1 calc R U . . .
C1 C 0.4123(3) 0.7119(2) 0.76218(14) 0.0203(6) Uani 1 1 d . . . . .
H1A H 0.422863 0.643297 0.762179 0.030 Uiso 1 1 calc R U . . .
H1B H 0.351527 0.729859 0.796939 0.030 Uiso 1 1 calc R U . . .
H1C H 0.503194 0.741309 0.775255 0.030 Uiso 1 1 calc R U . . .
C5 C 0.7996(3) 0.4230(2) 0.64252(15) 0.0186(6) Uani 1 1 d . . . . .
H5A H 0.720771 0.395919 0.662170 0.028 Uiso 1 1 calc R U . . .
H5B H 0.879453 0.427064 0.680306 0.028 Uiso 1 1 calc R U . . .
H5C H 0.822854 0.382867 0.603746 0.028 Uiso 1 1 calc R U . . .
C2 C 0.1724(3) 0.6969(2) 0.65686(15) 0.0200(6) Uani 1 1 d . . . . .
H2A H 0.129030 0.714593 0.608674 0.030 Uiso 1 1 calc R U . . .
H2B H 0.114468 0.718356 0.691954 0.030 Uiso 1 1 calc R U . . .
H2C H 0.182309 0.628327 0.659773 0.030 Uiso 1 1 calc R U . . .
C9 C 0.6631(3) 0.8736(2) 0.43016(15) 0.0206(6) Uani 1 1 d . . . . .
H9A H 0.717814 0.832698 0.403221 0.031 Uiso 1 1 calc R U . . .
H9B H 0.692205 0.939094 0.425759 0.031 Uiso 1 1 calc R U . . .
H9C H 0.564790 0.867503 0.410972 0.031 Uiso 1 1 calc R U . . .
C7 C 0.5919(3) 0.9186(2) 0.56920(16) 0.0182(6) Uani 1 1 d . . . . .
H7A H 0.493036 0.911073 0.551645 0.027 Uiso 1 1 calc R U . . .
H7B H 0.619801 0.983540 0.561409 0.027 Uiso 1 1 calc R U . . .
H7C H 0.609194 0.904128 0.620448 0.027 Uiso 1 1 calc R U . . .
C6 C 0.8873(3) 0.5708(2) 0.55756(15) 0.0194(6) Uani 1 1 d . . . . .
H6A H 0.880283 0.532108 0.514255 0.029 Uiso 1 1 calc R U . . .
H6B H 0.978295 0.561553 0.586145 0.029 Uiso 1 1 calc R U . . .
H6C H 0.875828 0.637272 0.544113 0.029 Uiso 1 1 calc R U . . .
C3 C 0.3073(3) 0.8739(2) 0.67802(16) 0.0231(6) Uani 1 1 d . . . . .
H3A H 0.393828 0.906510 0.695758 0.035 Uiso 1 1 calc R U . . .
H3B H 0.238776 0.886561 0.709986 0.035 Uiso 1 1 calc R U . . .
H3C H 0.272080 0.896344 0.629779 0.035 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 O4 2.7325(19) . ?
Pb1 O1 2.3628(18) . ?
Pb1 O2 2.3295(17) . ?
Pb1 O3 2.3218(17) . ?
S002 O7 1.4464(19) . ?
S002 O9 1.430(2) . ?
S002 O8 1.4383(19) . ?
S002 C11 1.828(3) . ?
S003 O4 1.4406(19) . ?
S003 O6 1.4422(19) . ?
S003 O5 1.435(2) . ?
S003 C10 1.822(3) . ?
P3 O3 1.509(2) . ?
P3 C8 1.783(3) . ?
P3 C9 1.781(3) . ?
P3 C7 1.786(3) . ?
P2 O2 1.5128(17) . ?
P2 C4 1.778(3) . ?
P2 C5 1.777(3) . ?
P2 C6 1.779(3) . ?
P1 O1 1.5067(19) . ?
P1 C1 1.779(3) . ?
P1 C2 1.779(3) . ?
P1 C3 1.785(3) . ?
F5 C11 1.328(3) . ?
F4 C11 1.328(3) . ?
F6 C11 1.336(3) . ?
F3 C10 1.331(3) . ?
F2 C10 1.337(3) . ?
F1 C10 1.326(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Pb1 O4 149.97(6) . . ?
O2 Pb1 O4 89.01(6) . . ?
O2 Pb1 O1 97.35(7) . . ?
O3 Pb1 O4 75.27(6) . . ?
O3 Pb1 O1 76.97(6) . . ?
O3 Pb1 O2 80.10(6) . . ?
O7 S002 C11 102.95(12) . . ?
O9 S002 O7 114.88(12) . . ?
O9 S002 O8 115.76(12) . . ?
O9 S002 C11 103.39(12) . . ?
O8 S002 O7 113.88(12) . . ?
O8 S002 C11 103.68(12) . . ?
O4 S003 O6 115.03(12) . . ?
O4 S003 C10 102.44(13) . . ?
O6 S003 C10 102.69(12) . . ?
O5 S003 O4 115.20(12) . . ?
O5 S003 O6 115.49(12) . . ?
O5 S003 C10 103.25(13) . . ?
O3 P3 C8 109.86(12) . . ?
O3 P3 C9 112.14(13) . . ?
O3 P3 C7 112.35(12) . . ?
C8 P3 C7 106.84(13) . . ?
C9 P3 C8 107.59(14) . . ?
C9 P3 C7 107.82(14) . . ?
O2 P2 C4 111.74(12) . . ?
O2 P2 C5 109.25(12) . . ?
O2 P2 C6 112.02(12) . . ?
C4 P2 C6 109.54(15) . . ?
C5 P2 C4 107.56(15) . . ?
C5 P2 C6 106.49(14) . . ?
O1 P1 C1 111.28(12) . . ?
O1 P1 C2 113.37(12) . . ?
O1 P1 C3 110.64(13) . . ?
C1 P1 C3 108.89(14) . . ?
C2 P1 C1 106.69(14) . . ?
C2 P1 C3 105.69(14) . . ?
S003 O4 Pb1 130.82(11) . . ?
P1 O1 Pb1 146.19(11) . . ?
P2 O2 Pb1 135.45(11) . . ?
P3 O3 Pb1 136.94(11) . . ?
F3 C10 S003 111.89(19) . . ?
F3 C10 F2 106.8(2) . . ?
F2 C10 S003 111.1(2) . . ?
F1 C10 S003 111.8(2) . . ?
F1 C10 F3 107.7(3) . . ?
F1 C10 F2 107.3(2) . . ?
F5 C11 S002 111.59(19) . . ?
F5 C11 F6 107.5(2) . . ?
F4 C11 S002 111.62(19) . . ?
F4 C11 F5 107.8(2) . . ?
F4 C11 F6 107.4(2) . . ?
F6 C11 S002 110.8(2) . . ?
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 . . ?
P3 C8 H8A 109.5 . . ?
P3 C8 H8B 109.5 . . ?
P3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
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 . . ?
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 . . ?
P3 C9 H9A 109.5 . . ?
P3 C9 H9B 109.5 . . ?
P3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
P3 C7 H7A 109.5 . . ?
P3 C7 H7B 109.5 . . ?
P3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 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 . . ?
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 . . ?

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
O4 S003 C10 F3 -61.1(2) . . . . ?
O4 S003 C10 F2 179.60(19) . . . . ?
O4 S003 C10 F1 59.8(2) . . . . ?
O7 S002 C11 F5 -56.9(2) . . . . ?
O7 S002 C11 F4 63.8(2) . . . . ?
O7 S002 C11 F6 -176.6(2) . . . . ?
O9 S002 C11 F5 63.0(2) . . . . ?
O9 S002 C11 F4 -176.29(18) . . . . ?
O9 S002 C11 F6 -56.7(2) . . . . ?
O6 S003 O4 Pb1 -26.02(18) . . . . ?
O6 S003 C10 F3 179.3(2) . . . . ?
O6 S003 C10 F2 60.0(2) . . . . ?
O6 S003 C10 F1 -59.8(2) . . . . ?
O8 S002 C11 F5 -175.77(19) . . . . ?
O8 S002 C11 F4 -55.1(2) . . . . ?
O8 S002 C11 F6 64.5(2) . . . . ?
O5 S003 O4 Pb1 112.11(15) . . . . ?
O5 S003 C10 F3 58.9(3) . . . . ?
O5 S003 C10 F2 -60.4(2) . . . . ?
O5 S003 C10 F1 179.8(2) . . . . ?
C10 S003 O4 Pb1 -136.59(15) . . . . ?
C4 P2 O2 Pb1 48.9(2) . . . . ?
C8 P3 O3 Pb1 175.79(16) . . . . ?
C1 P1 O1 Pb1 120.0(2) . . . . ?
C5 P2 O2 Pb1 167.81(15) . . . . ?
C2 P1 O1 Pb1 -0.2(3) . . . . ?
C9 P3 O3 Pb1 -64.6(2) . . . . ?
C7 P3 O3 Pb1 57.0(2) . . . . ?
C6 P2 O2 Pb1 -74.44(18) . . . . ?
C3 P1 O1 Pb1 -118.8(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 3.966
_oxdiff_exptl_absorpt_empirical_full_min 0.644
####################################################################### 
# 
# 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_krc094b_1
_database_code_depnum_ccdc_archive 'CCDC 2169639'
loop_
_audit_author_name
_audit_author_address
'Kelsey Cairns'
;University of Southampton
United Kingdom
;
_audit_update_record             
;
2022-08-11 deposited with the CCDC.	2022-08-11 downloaded from the CCDC.
;
_audit_creation_date             2022-08-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C9 H27 O3 P3 Sn, 2(C F3 O3 S), 0.167[C6H14]'
_chemical_formula_sum            'C12 H29.33 F6 O9 P3 S2 Sn'
_chemical_formula_weight         707.40
_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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_H-M_alt        'P -3'
_space_group_name_Hall           '-P 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'

_cell_length_a                   24.5947(4)
_cell_length_b                   24.5947(4)
_cell_length_c                   7.88970(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     4133.08(14)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    19430
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.7370
_cell_measurement_theta_min      1.8870
_shelx_estimated_absorpt_T_max   0.901
_shelx_estimated_absorpt_T_min   0.825
_exptl_absorpt_coefficient_mu    1.330
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82487
_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    1.705
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2126
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            23416
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.996
_diffrn_reflns_theta_min         2.753
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6029
_reflns_number_total             6587
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         6587
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0223
_refine_ls_R_factor_gt           0.0193
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0200P)²+1.9847P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0472
_refine_ls_wR_factor_ref         0.0480
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 P3-C8 \\sim P3-C8B
 with sigma of 0.02
 P3-C7 \\sim P3-C7B
 with sigma of 0.02
 P3-C9 \\sim P3-C9B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C9) = Uanis(C9B)
Uanis(C7) = Uanis(C7B)
Uanis(C8) = Uanis(C8B)
4. Others
 Sof(C7B)=Sof(H7BA)=Sof(H7BB)=Sof(H7BC)=Sof(C9B)=Sof(H9BA)=Sof(H9BB)=Sof(H9BC)=
 Sof(C8B)=Sof(H8BA)=Sof(H8BB)=Sof(H8BC)=1-FVAR(1)
 Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=Sof(C9)=
 Sof(H9A)=Sof(H9B)=Sof(H9C)=FVAR(1)
5.a Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C2(H2A,H2B,H2C), C1(H1A,H1B,H1C), C3(H3A,H3B,H3C), C5(H5A,
 H5B,H5C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C7(H7A,H7B,H7C), C9(H9A,H9B,H9C),
 C7B(H7BA,H7BB,H7BC), C9B(H9BA,H9BB,H9BC), C8B(H8BA,H8BB,H8BC)
;
_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 0.25290(2) 0.35889(2) 0.57422(2) 0.01311(4) Uani 1 1 d . . . . .
S1 S 0.06728(2) 0.28703(2) 0.48339(5) 0.01936(8) Uani 1 1 d . . . . .
P2 P 0.39764(2) 0.42205(2) 0.75297(5) 0.01448(8) Uani 1 1 d . . . . .
S2 S 0.39006(2) 0.53117(2) 1.31044(5) 0.01948(8) Uani 1 1 d . . . . .
P1 P 0.21325(2) 0.47445(2) 0.61194(5) 0.01531(8) Uani 1 1 d . . . . .
P3 P 0.18261(2) 0.29640(2) 0.95728(5) 0.02097(9) Uani 1 1 d D . . . .
F2 F -0.03008(5) 0.17803(5) 0.55821(14) 0.0313(2) Uani 1 1 d . . . . .
O2 O 0.32849(5) 0.40211(5) 0.75727(13) 0.0172(2) Uani 1 1 d . . . . .
O1 O 0.23057(5) 0.42692(5) 0.67462(13) 0.0186(2) Uani 1 1 d . . . . .
O3 O 0.19668(5) 0.30001(5) 0.76972(13) 0.0195(2) Uani 1 1 d . . . . .
F3 F 0.05861(5) 0.18626(6) 0.62170(15) 0.0394(3) Uani 1 1 d . . . . .
O5 O 0.13020(5) 0.30453(6) 0.42931(15) 0.0231(2) Uani 1 1 d . . . . .
F1 F 0.02863(6) 0.17448(5) 0.36242(15) 0.0404(3) Uani 1 1 d . . . . .
O6 O 0.03043(6) 0.29522(6) 0.35404(17) 0.0308(3) Uani 1 1 d . . . . .
F5 F 0.33238(6) 0.59142(6) 1.21693(16) 0.0459(3) Uani 1 1 d . . . . .
O7 O 0.33115(6) 0.47945(6) 1.36549(17) 0.0291(3) Uani 1 1 d . . . . .
F6 F 0.41729(6) 0.61768(6) 1.07996(16) 0.0494(3) Uani 1 1 d . . . . .
F4 F 0.33428(7) 0.53004(7) 1.02705(16) 0.0520(4) Uani 1 1 d . . . . .
O4 O 0.06262(6) 0.30860(6) 0.64897(17) 0.0345(3) Uani 1 1 d . . . . .
O8 O 0.42978(6) 0.51415(7) 1.21831(16) 0.0344(3) Uani 1 1 d . . . . .
O9 O 0.42185(7) 0.57939(6) 1.43569(16) 0.0348(3) Uani 1 1 d . . . . .
C4 C 0.42176(8) 0.40727(8) 0.5533(2) 0.0202(3) Uani 1 1 d . . . . .
H4A H 0.396356 0.362525 0.525923 0.030 Uiso 1 1 calc R U . . .
H4B H 0.466130 0.419087 0.559021 0.030 Uiso 1 1 calc R U . . .
H4C H 0.416029 0.432066 0.465242 0.030 Uiso 1 1 calc R U . . .
C2 C 0.19041(8) 0.46371(8) 0.39425(19) 0.0205(3) Uani 1 1 d . . . . .
H2A H 0.225211 0.467895 0.324208 0.031 Uiso 1 1 calc R U . . .
H2B H 0.179666 0.495543 0.360555 0.031 Uiso 1 1 calc R U . . .
H2C H 0.153821 0.421794 0.378482 0.031 Uiso 1 1 calc R U . . .
C1 C 0.27645(8) 0.55291(8) 0.6378(2) 0.0240(3) Uani 1 1 d . . . . .
H1A H 0.286366 0.561542 0.758539 0.036 Uiso 1 1 calc R U . . .
H1B H 0.264248 0.582311 0.592006 0.036 Uiso 1 1 calc R U . . .
H1C H 0.313461 0.557986 0.577017 0.036 Uiso 1 1 calc R U . . .
C3 C 0.14922(8) 0.46809(8) 0.7335(2) 0.0222(3) Uani 1 1 d . . . . .
H3A H 0.113726 0.425098 0.725939 0.033 Uiso 1 1 calc R U . . .
H3B H 0.136639 0.497390 0.689164 0.033 Uiso 1 1 calc R U . . .
H3C H 0.162084 0.478267 0.852166 0.033 Uiso 1 1 calc R U . . .
C11 C 0.02919(8) 0.20194(8) 0.5071(2) 0.0222(3) Uani 1 1 d . . . . .
C5 C 0.44450(8) 0.50383(8) 0.7945(2) 0.0215(3) Uani 1 1 d . . . . .
H5A H 0.435270 0.527395 0.710253 0.032 Uiso 1 1 calc R U . . .
H5B H 0.489006 0.516217 0.787915 0.032 Uiso 1 1 calc R U . . .
H5C H 0.435030 0.512940 0.908107 0.032 Uiso 1 1 calc R U . . .
C6 C 0.41511(8) 0.38088(9) 0.9093(2) 0.0244(4) Uani 1 1 d . . . . .
H6A H 0.404849 0.390067 1.021806 0.037 Uiso 1 1 calc R U . . .
H6B H 0.459893 0.394240 0.904488 0.037 Uiso 1 1 calc R U . . .
H6C H 0.390226 0.335654 0.887545 0.037 Uiso 1 1 calc R U . . .
C12 C 0.36714(9) 0.56948(9) 1.1504(2) 0.0299(4) Uani 1 1 d . . . . .
C8 C 0.12518(16) 0.21751(15) 1.0105(4) 0.0556(9) Uani 0.801(3) 1 d D . P A 1
H8A H 0.086203 0.205506 0.948705 0.083 Uiso 0.801(3) 1 calc R U P A 1
H8B H 0.117006 0.214524 1.132640 0.083 Uiso 0.801(3) 1 calc R U P A 1
H8C H 0.140842 0.189243 0.979161 0.083 Uiso 0.801(3) 1 calc R U P A 1
C7 C 0.24920(15) 0.3159(2) 1.0849(4) 0.0650(12) Uani 0.801(3) 1 d D . P A 1
H7A H 0.268683 0.291579 1.047984 0.097 Uiso 0.801(3) 1 calc R U P A 1
H7B H 0.236238 0.306188 1.203655 0.097 Uiso 0.801(3) 1 calc R U P A 1
H7C H 0.279517 0.360854 1.073685 0.097 Uiso 0.801(3) 1 calc R U P A 1
C9 C 0.1512(2) 0.34446(18) 1.0129(3) 0.0640(12) Uani 0.801(3) 1 d D . P A 1
H9A H 0.184158 0.388656 1.005668 0.096 Uiso 0.801(3) 1 calc R U P A 1
H9B H 0.134971 0.334833 1.128987 0.096 Uiso 0.801(3) 1 calc R U P A 1
H9C H 0.117040 0.336660 0.934904 0.096 Uiso 0.801(3) 1 calc R U P A 1
C7B C 0.2279(7) 0.2678(8) 1.0520(15) 0.0650(12) Uani 0.199(3) 1 d D . P A 2
H7BA H 0.202374 0.222184 1.064991 0.097 Uiso 0.199(3) 1 calc R U P A 2
H7BB H 0.242203 0.287294 1.163646 0.097 Uiso 0.199(3) 1 calc R U P A 2
H7BC H 0.264290 0.278071 0.980352 0.097 Uiso 0.199(3) 1 calc R U P A 2
C9B C 0.2104(8) 0.3724(6) 1.0509(14) 0.0640(12) Uani 0.199(3) 1 d D . P A 2
H9BA H 0.256382 0.395384 1.052124 0.096 Uiso 0.199(3) 1 calc R U P A 2
H9BB H 0.194599 0.367361 1.167205 0.096 Uiso 0.199(3) 1 calc R U P A 2
H9BC H 0.195285 0.395839 0.984318 0.096 Uiso 0.199(3) 1 calc R U P A 2
C8B C 0.1026(5) 0.2508(6) 1.0014(14) 0.0556(9) Uani 0.199(3) 1 d D . P A 2
H8BA H 0.080273 0.270694 0.952243 0.083 Uiso 0.199(3) 1 calc R U P A 2
H8BB H 0.096241 0.247172 1.124403 0.083 Uiso 0.199(3) 1 calc R U P A 2
H8BC H 0.086339 0.208872 0.952296 0.083 Uiso 0.199(3) 1 calc R U P A 2


_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 O2 2.1670(10) . ?
Sn1 O1 2.1557(11) . ?
Sn1 O3 2.0943(11) . ?
S1 O5 1.4478(12) . ?
S1 O6 1.4443(13) . ?
S1 O4 1.4359(13) . ?
S1 C11 1.8254(17) . ?
P2 O2 1.5166(11) . ?
P2 C4 1.7837(16) . ?
P2 C5 1.7784(16) . ?
P2 C6 1.7792(16) . ?
S2 O7 1.4363(13) . ?
S2 O8 1.4380(13) . ?
S2 O9 1.4377(14) . ?
S2 C12 1.8251(18) . ?
P1 O1 1.5137(11) . ?
P1 C2 1.7851(16) . ?
P1 C1 1.7838(17) . ?
P1 C3 1.7826(16) . ?
P3 O3 1.5122(11) . ?
P3 C8 1.788(3) . ?
P3 C7 1.772(3) . ?
P3 C9 1.760(3) . ?
P3 C7B 1.753(12) . ?
P3 C9B 1.796(12) . ?
P3 C8B 1.745(11) . ?
F2 C11 1.3329(19) . ?
F3 C11 1.3301(19) . ?
F1 C11 1.3228(19) . ?
F5 C12 1.326(2) . ?
F6 C12 1.332(2) . ?
F4 C12 1.326(2) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C7B H7BA 0.9800 . ?
C7B H7BB 0.9800 . ?
C7B H7BC 0.9800 . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sn1 O2 82.15(4) . . ?
O3 Sn1 O2 87.49(4) . . ?
O3 Sn1 O1 85.97(4) . . ?
O5 S1 C11 103.32(7) . . ?
O6 S1 O5 113.73(7) . . ?
O6 S1 C11 103.53(8) . . ?
O4 S1 O5 115.42(8) . . ?
O4 S1 O6 114.82(9) . . ?
O4 S1 C11 103.90(8) . . ?
O2 P2 C4 112.78(7) . . ?
O2 P2 C5 110.45(7) . . ?
O2 P2 C6 110.57(7) . . ?
C5 P2 C4 107.44(8) . . ?
C5 P2 C6 108.17(8) . . ?
C6 P2 C4 107.25(8) . . ?
O7 S2 O8 115.23(8) . . ?
O7 S2 O9 114.49(8) . . ?
O7 S2 C12 103.38(8) . . ?
O8 S2 O9 114.78(9) . . ?
O8 S2 C12 103.34(8) . . ?
O9 S2 C12 103.34(9) . . ?
O1 P1 C2 112.91(7) . . ?
O1 P1 C1 111.63(8) . . ?
O1 P1 C3 109.50(7) . . ?
C1 P1 C2 108.04(8) . . ?
C3 P1 C2 107.81(8) . . ?
C3 P1 C1 106.69(8) . . ?
O3 P3 C8 109.07(11) . . ?
O3 P3 C7 112.76(12) . . ?
O3 P3 C9 111.64(10) . . ?
O3 P3 C7B 105.6(5) . . ?
O3 P3 C9B 112.6(4) . . ?
O3 P3 C8B 112.6(4) . . ?
C7 P3 C8 106.41(18) . . ?
C9 P3 C8 107.25(18) . . ?
C9 P3 C7 109.4(2) . . ?
C7B P3 C9B 104.7(7) . . ?
C8B P3 C7B 113.3(7) . . ?
C8B P3 C9B 107.9(7) . . ?
P2 O2 Sn1 133.79(6) . . ?
P1 O1 Sn1 139.35(7) . . ?
P3 O3 Sn1 144.48(7) . . ?
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 . . ?
P1 C1 H1A 109.5 . . ?
P1 C1 H1B 109.5 . . ?
P1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
P1 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 . . ?
F2 C11 S1 110.98(12) . . ?
F3 C11 S1 111.12(12) . . ?
F3 C11 F2 107.45(14) . . ?
F1 C11 S1 111.44(11) . . ?
F1 C11 F2 107.82(14) . . ?
F1 C11 F3 107.87(14) . . ?
P2 C5 H5A 109.5 . . ?
P2 C5 H5B 109.5 . . ?
P2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
P2 C6 H6A 109.5 . . ?
P2 C6 H6B 109.5 . . ?
P2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
F5 C12 S2 111.37(12) . . ?
F5 C12 F6 107.55(16) . . ?
F6 C12 S2 111.13(13) . . ?
F4 C12 S2 111.28(14) . . ?
F4 C12 F5 107.89(16) . . ?
F4 C12 F6 107.43(16) . . ?
P3 C8 H8A 109.5 . . ?
P3 C8 H8B 109.5 . . ?
P3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
P3 C7 H7A 109.5 . . ?
P3 C7 H7B 109.5 . . ?
P3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
P3 C9 H9A 109.5 . . ?
P3 C9 H9B 109.5 . . ?
P3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
P3 C7B H7BA 109.5 . . ?
P3 C7B H7BB 109.5 . . ?
P3 C7B H7BC 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
P3 C9B H9BA 109.5 . . ?
P3 C9B H9BB 109.5 . . ?
P3 C9B H9BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
P3 C8B H8BA 109.5 . . ?
P3 C8B H8BB 109.5 . . ?
P3 C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 S1 C11 F2 179.62(11) . . . . ?
O5 S1 C11 F3 60.13(13) . . . . ?
O5 S1 C11 F1 -60.21(13) . . . . ?
O6 S1 C11 F2 -61.54(13) . . . . ?
O6 S1 C11 F3 178.97(12) . . . . ?
O6 S1 C11 F1 58.63(14) . . . . ?
O7 S2 C12 F5 62.84(16) . . . . ?
O7 S2 C12 F6 -177.26(13) . . . . ?
O7 S2 C12 F4 -57.58(15) . . . . ?
O4 S1 C11 F2 58.75(13) . . . . ?
O4 S1 C11 F3 -60.74(14) . . . . ?
O4 S1 C11 F1 178.92(12) . . . . ?
O8 S2 C12 F5 -176.71(14) . . . . ?
O8 S2 C12 F6 -56.82(16) . . . . ?
O8 S2 C12 F4 62.87(15) . . . . ?
O9 S2 C12 F5 -56.78(16) . . . . ?
O9 S2 C12 F6 63.11(15) . . . . ?
O9 S2 C12 F4 -177.21(13) . . . . ?
C4 P2 O2 Sn1 0.68(12) . . . . ?
C2 P1 O1 Sn1 14.70(13) . . . . ?
C1 P1 O1 Sn1 -107.25(11) . . . . ?
C3 P1 O1 Sn1 134.83(11) . . . . ?
C5 P2 O2 Sn1 120.92(9) . . . . ?
C6 P2 O2 Sn1 -119.39(10) . . . . ?
C8 P3 O3 Sn1 -175.85(17) . . . . ?
C7 P3 O3 Sn1 -57.9(2) . . . . ?
C9 P3 O3 Sn1 65.8(2) . . . . ?
C7B P3 O3 Sn1 -94.2(6) . . . . ?
C9B P3 O3 Sn1 19.5(6) . . . . ?
C8B P3 O3 Sn1 141.7(6) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 50 electrons were 
found in a volume of 272Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
0.167[C6H14] per Asymmetric Unit 
which account for 50 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.360 238.0 46.2 '1 C6H14'
2 0.333 0.667 0.918 17.1 2.4 ?
3 0.667 0.333 0.082 17.1 2.4 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
