#------------------------------------------------------------------------------
#$Date: 2021-09-18 02:12:58 +0300 (Sat, 18 Sep 2021) $
#$Revision: 269201 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/83/7708345.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7708345
loop_
_publ_author_name
'King, Rhus P.'
'Woodward, Madeleine'
'Grigg, Julian'
'McRobbie, Graeme'
'Levason, William'
'Reid, Gillian'
_publ_section_title
;
 Tin(IV) fluoride complexes with neutral phosphine coordination and
 comparisons with hard N- and O-donor ligands
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02948G
_journal_year                    2021
_chemical_formula_moiety         'C41 H39 F4 P3 Sn'
_chemical_formula_sum            'C41 H39 F4 P3 Sn'
_chemical_formula_weight         819.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-01-06
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-08-20 deposited with the CCDC.	2021-09-14 downloaded from the CCDC.
;
_cell_angle_alpha                90.0
_cell_angle_beta                 98.7350(17)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   13.8624(2)
_cell_length_b                   12.9086(2)
_cell_length_c                   20.5379(4)
_cell_measurement_reflns_used    26108
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.6380
_cell_measurement_theta_min      2.0150
_cell_volume                     3632.51(11)
_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)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_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_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_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_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_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.498
_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
_refine_diff_density_max         1.208
_refine_diff_density_min         -1.047
_refine_diff_density_rms         0.091
_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_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0329
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9437
_reflns_number_total             11707
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02948g2.cif
_cod_data_source_block           rksnf4(triphos)-2
_cod_original_cell_volume        3632.50(11)
_cod_database_code               7708345
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         'Sn F4 P3 C20 H20'
_chemical_oxdiff_usercomment
'colourless rod - needle crystals (from CHCl3/Hex)'
_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.
;
_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
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.64
_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)
;
_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
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'
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 . . . .
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'
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 . . ?
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 . ?
