#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/18/4071862.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_4071862
loop_
_publ_author_name
'Yang, Yu'
'Panisch, Robin'
'Bolte, Michael'
'Müller, Thomas'
_publ_section_title
;
 Bis-alkene Complexes of Stannylium and Germylium Ions
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              4847
_journal_paper_doi               10.1021/om800432x
_journal_volume                  27
_journal_year                    2008
_chemical_formula_sum            'C43.5 H31 B F20 Sn'
_chemical_formula_weight         1063.18
_chemical_name_systematic        ?
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.004(6)
_cell_angle_beta                 101.361(5)
_cell_angle_gamma                107.137(5)
_cell_formula_units_Z            4
_cell_length_a                   12.7173(8)
_cell_length_b                   15.8292(11)
_cell_length_c                   21.9594(15)
_cell_measurement_reflns_used    60369
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.2
_cell_measurement_theta_min      2.5
_cell_volume                     4128.0(5)
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997) '
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990) '
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_av_sigmaI/netI    0.0460
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            50399
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         2.70
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.743
_exptl_absorpt_correction_T_max  0.9096
_exptl_absorpt_correction_T_min  0.8079
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'MULABS (Spek, 1990; Blessing, 1995)'
_exptl_crystal_colour            'pale brown'
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2108
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.740
_refine_diff_density_min         -0.676
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.195
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1189
_refine_ls_number_reflns         14683
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.197
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0726
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0471P)²+25.8438P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1832
_refine_ls_wR_factor_ref         0.1873
_reflns_number_gt                11742
_reflns_number_total             14683
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om800432x_si_002.cif
_cod_data_source_block           au67
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_formula_sum        'C43.50 H31 B F20 Sn'
_cod_database_code               4071862
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.58582(5) 0.21109(4) 0.90315(3) 0.04648(16) Uani 1 1 d . . .
C1 C 0.5506(11) 0.1369(7) 0.9816(5) 0.076(3) Uani 1 1 d . . .
H1A H 0.5610 0.0779 0.9763 0.091 Uiso 1 1 calc R . .
H1B H 0.6026 0.1686 1.0204 0.091 Uiso 1 1 calc R . .
C2 C 0.4294(12) 0.1268(8) 0.9855(5) 0.081(3) Uani 1 1 d . . .
H2 H 0.4089 0.0944 1.0222 0.097 Uiso 1 1 calc R . .
C3 C 0.3535(11) 0.0798(7) 0.9250(7) 0.087(4) Uani 1 1 d . . .
H3A H 0.3851 0.0373 0.9072 0.104 Uiso 1 1 calc R . .
H3B H 0.2772 0.0477 0.9311 0.104 Uiso 1 1 calc R . .
C4 C 0.3509(9) 0.1544(7) 0.8843(6) 0.073(3) Uani 1 1 d . . .
H4 H 0.3286 0.1473 0.8401 0.087 Uiso 1 1 calc R . .
C5 C 0.3841(9) 0.2323(7) 0.9180(5) 0.062(2) Uani 1 1 d . . .
H5 H 0.3902 0.2882 0.9014 0.075 Uiso 1 1 calc R . .
C6 C 0.4103(11) 0.2179(7) 0.9866(5) 0.073(3) Uani 1 1 d . . .
H6A H 0.3465 0.2173 1.0063 0.088 Uiso 1 1 calc R . .
H6B H 0.4786 0.2644 1.0090 0.088 Uiso 1 1 calc R . .
C11 C 0.6508(8) 0.3533(5) 0.9193(4) 0.054(2) Uani 1 1 d . . .
H11A H 0.6301 0.3809 0.8805 0.064 Uiso 1 1 calc R . .
H11B H 0.6173 0.3738 0.9516 0.064 Uiso 1 1 calc R . .
C12 C 0.7763(9) 0.3808(6) 0.9404(5) 0.065(3) Uani 1 1 d . . .
H12 H 0.8081 0.4465 0.9501 0.077 Uiso 1 1 calc R . .
C13 C 0.8288(9) 0.3485(7) 0.8904(5) 0.068(3) Uani 1 1 d . . .
H13A H 0.7840 0.3475 0.8479 0.081 Uiso 1 1 calc R . .
H13B H 0.9072 0.3860 0.8928 0.081 Uiso 1 1 calc R . .
C14 C 0.8242(8) 0.2558(7) 0.9082(5) 0.064(3) Uani 1 1 d . . .
H14 H 0.8300 0.2102 0.8815 0.077 Uiso 1 1 calc R . .
C15 C 0.8115(10) 0.2473(8) 0.9643(5) 0.073(3) Uani 1 1 d . . .
H15 H 0.8040 0.1932 0.9836 0.088 Uiso 1 1 calc R . .
C16 C 0.8096(10) 0.3310(7) 0.9968(5) 0.072(3) Uani 1 1 d . . .
H16A H 0.8845 0.3639 1.0224 0.086 Uiso 1 1 calc R . .
H16B H 0.7530 0.3188 1.0233 0.086 Uiso 1 1 calc R . .
C17 C 0.5537(8) 0.1307(6) 0.8177(4) 0.054(2) Uani 1 1 d . . .
H17A H 0.6228 0.1149 0.8158 0.065 Uiso 1 1 calc R . .
H17B H 0.4941 0.0748 0.8199 0.065 Uiso 1 1 calc R . .
C18 C 0.5187(8) 0.1684(6) 0.7573(4) 0.055(2) Uani 1 1 d . . .
H18A H 0.4965 0.1208 0.7232 0.066 Uiso 1 1 calc R . .
H18B H 0.4512 0.1865 0.7593 0.066 Uiso 1 1 calc R . .
C19 C 0.6060(8) 0.2464(6) 0.7407(4) 0.060(2) Uani 1 1 d . . .
H19A H 0.6780 0.2325 0.7452 0.072 Uiso 1 1 calc R . .
H19B H 0.6185 0.2982 0.7702 0.072 Uiso 1 1 calc R . .
C20 C 0.5720(11) 0.2706(8) 0.6748(5) 0.080(3) Uani 1 1 d . . .
H20A H 0.6313 0.3217 0.6662 0.120 Uiso 1 1 calc R . .
H20B H 0.5016 0.2856 0.6703 0.120 Uiso 1 1 calc R . .
H20C H 0.5613 0.2201 0.6453 0.120 Uiso 1 1 calc R . .
B1 B 0.8730(7) 0.0479(5) 0.6853(4) 0.0351(17) Uani 1 1 d . . .
C21 C 0.8395(6) -0.0052(5) 0.7455(3) 0.0347(15) Uani 1 1 d . . .
C22 C 0.8046(7) 0.0254(5) 0.7946(4) 0.0408(17) Uani 1 1 d . . .
F22 F 0.8024(4) 0.1108(3) 0.7992(2) 0.0526(12) Uani 1 1 d . . .
C23 C 0.7667(7) -0.0259(6) 0.8415(4) 0.0463(19) Uani 1 1 d . . .
F23 F 0.7341(5) 0.0118(4) 0.8873(2) 0.0658(14) Uani 1 1 d . . .
C24 C 0.7627(7) -0.1120(6) 0.8411(4) 0.048(2) Uani 1 1 d . . .
F24 F 0.7258(5) -0.1630(4) 0.8851(2) 0.0637(14) Uani 1 1 d . . .
C25 C 0.7964(7) -0.1471(5) 0.7930(4) 0.0451(18) Uani 1 1 d . . .
F25 F 0.7921(5) -0.2338(3) 0.7911(2) 0.0598(13) Uani 1 1 d . . .
C26 C 0.8336(6) -0.0950(5) 0.7476(3) 0.0376(16) Uani 1 1 d . . .
F26 F 0.8632(4) -0.1352(3) 0.7023(2) 0.0450(10) Uani 1 1 d . . .
C31 C 0.9004(6) 0.1579(5) 0.6951(4) 0.0398(17) Uani 1 1 d . . .
C32 C 0.8605(7) 0.2116(5) 0.6541(4) 0.0451(19) Uani 1 1 d . . .
F32 F 0.7841(4) 0.1775(3) 0.6007(2) 0.0529(12) Uani 1 1 d . . .
C33 C 0.8966(9) 0.3030(6) 0.6628(5) 0.059(2) Uani 1 1 d . . .
F33 F 0.8517(6) 0.3507(3) 0.6189(3) 0.0793(18) Uani 1 1 d . . .
C34 C 0.9718(9) 0.3461(6) 0.7137(6) 0.067(3) Uani 1 1 d . . .
F34 F 1.0088(6) 0.4343(3) 0.7223(4) 0.095(2) Uani 1 1 d . . .
C35 C 1.0176(9) 0.2949(6) 0.7570(5) 0.065(3) Uani 1 1 d . . .
F35 F 1.0951(6) 0.3343(4) 0.8064(3) 0.0855(19) Uani 1 1 d . . .
C36 C 0.9806(7) 0.2036(5) 0.7460(4) 0.0460(19) Uani 1 1 d . . .
F36 F 1.0291(4) 0.1590(3) 0.7897(2) 0.0569(12) Uani 1 1 d . . .
C41 C 0.9931(6) 0.0417(4) 0.6705(3) 0.0329(15) Uani 1 1 d . . .
C42 C 1.0214(6) 0.0697(5) 0.6144(3) 0.0350(15) Uani 1 1 d . . .
F42 F 0.9460(4) 0.0927(3) 0.5706(2) 0.0453(10) Uani 1 1 d . . .
C43 C 1.1230(7) 0.0762(5) 0.5994(3) 0.0398(17) Uani 1 1 d . . .
F43 F 1.1433(4) 0.1028(4) 0.5441(2) 0.0567(12) Uani 1 1 d . . .
C44 C 1.2049(6) 0.0572(5) 0.6422(4) 0.0422(18) Uani 1 1 d . . .
C45 C 1.1847(6) 0.0303(5) 0.6986(4) 0.0395(17) Uani 1 1 d . . .
F45 F 1.2635(4) 0.0131(3) 0.7425(2) 0.0541(12) Uani 1 1 d . . .
C46 C 1.0782(6) 0.0231(5) 0.7110(3) 0.0358(16) Uani 1 1 d . . .
F46 F 1.0661(4) -0.0024(3) 0.76913(19) 0.0443(10) Uani 1 1 d . . .
C51 C 0.7626(6) 0.0010(5) 0.6303(3) 0.0365(16) Uani 1 1 d . . .
C52 C 0.6606(6) 0.0167(5) 0.6300(3) 0.0360(16) Uani 1 1 d . . .
F52 F 0.6560(4) 0.0754(3) 0.6737(2) 0.0482(11) Uani 1 1 d . . .
C53 C 0.5613(7) -0.0242(6) 0.5870(4) 0.048(2) Uani 1 1 d . . .
F53 F 0.4675(4) -0.0022(4) 0.5899(3) 0.0625(14) Uani 1 1 d . . .
C54 C 0.5581(6) -0.0858(5) 0.5426(4) 0.0464(19) Uani 1 1 d . . .
F54 F 0.4617(4) -0.1273(4) 0.5027(2) 0.0600(13) Uani 1 1 d . . .
C55 C 0.6549(7) -0.1078(5) 0.5411(3) 0.0394(17) Uani 1 1 d . . .
F55 F 0.6533(4) -0.1708(3) 0.4992(2) 0.0525(11) Uani 1 1 d . . .
C56 C 0.7525(6) -0.0639(4) 0.5840(3) 0.0347(15) Uani 1 1 d . . .
F56 F 0.8440(3) -0.0906(3) 0.57963(19) 0.0390(9) Uani 1 1 d . . .
F44 F 1.3067(4) 0.0646(3) 0.6295(2) 0.0573(13) Uani 1 1 d . . .
Sn1A Sn 0.01711(5) 0.69908(3) 0.62771(3) 0.04255(15) Uani 1 1 d . . .
C1A C 0.0486(8) 0.8215(5) 0.5845(4) 0.051(2) Uani 1 1 d . . .
H1A1 H -0.0079 0.8153 0.5452 0.061 Uiso 1 1 calc R . .
H1A2 H 0.0432 0.8690 0.6125 0.061 Uiso 1 1 calc R . .
C2A C 0.1667(7) 0.8449(6) 0.5710(4) 0.054(2) Uani 1 1 d . . .
H2A H 0.1858 0.9018 0.5506 0.064 Uiso 1 1 calc R . .
C3A C 0.1773(9) 0.7680(7) 0.5316(5) 0.064(3) Uani 1 1 d . . .
H3A1 H 0.1055 0.7378 0.5021 0.076 Uiso 1 1 calc R . .
H3A2 H 0.2377 0.7888 0.5080 0.076 Uiso 1 1 calc R . .
C4A C 0.2063(8) 0.7083(6) 0.5803(4) 0.056(2) Uani 1 1 d . . .
H4A H 0.1959 0.6468 0.5725 0.068 Uiso 1 1 calc R . .
C5A C 0.2485(7) 0.7536(6) 0.6357(4) 0.051(2) Uani 1 1 d . . .
H5A H 0.2726 0.7287 0.6730 0.061 Uiso 1 1 calc R . .
C6A C 0.2530(7) 0.8482(5) 0.6318(5) 0.054(2) Uani 1 1 d . . .
H6A1 H 0.3292 0.8858 0.6292 0.065 Uiso 1 1 calc R . .
H6A2 H 0.2308 0.8707 0.6681 0.065 Uiso 1 1 calc R . .
C11A C -0.0505(7) 0.5741(5) 0.5723(4) 0.051(2) Uani 1 1 d . . .
H11C H -0.0254 0.5792 0.5323 0.061 Uiso 1 1 calc R . .
H11D H -0.0247 0.5277 0.5947 0.061 Uiso 1 1 calc R . .
C12A C -0.1763(8) 0.5511(6) 0.5611(5) 0.060(2) Uani 1 1 d . . .
H12A H -0.2141 0.4945 0.5342 0.071 Uiso 1 1 calc R . .
C13A C -0.2131(9) 0.5464(6) 0.6242(5) 0.064(2) Uani 1 1 d . . .
H13C H -0.2903 0.5055 0.6203 0.076 Uiso 1 1 calc R . .
H13D H -0.1608 0.5268 0.6563 0.076 Uiso 1 1 calc R . .
C14A C -0.2083(8) 0.6403(6) 0.6397(5) 0.061(2) Uani 1 1 d . . .
H14A H -0.2047 0.6644 0.6803 0.074 Uiso 1 1 calc R . .
C15A C -0.2097(8) 0.6865(6) 0.5881(5) 0.061(2) Uani 1 1 d . . .
H15A H -0.2083 0.7468 0.5876 0.074 Uiso 1 1 calc R . .
C16A C -0.2136(8) 0.6295(6) 0.5321(5) 0.063(2) Uani 1 1 d . . .
H16C H -0.1611 0.6621 0.5066 0.076 Uiso 1 1 calc R . .
H16D H -0.2906 0.6083 0.5059 0.076 Uiso 1 1 calc R . .
C17A C 0.0506(10) 0.6948(7) 0.7276(4) 0.072(3) Uani 1 1 d . . .
H17C H -0.0220 0.6673 0.7399 0.086 Uiso 1 1 calc R . .
H17D H 0.0974 0.6549 0.7384 0.086 Uiso 1 1 calc R . .
C18A C 0.1065(11) 0.7784(7) 0.7653(5) 0.078(3) Uani 1 1 d . . .
H18C H 0.0646 0.8208 0.7513 0.094 Uiso 1 1 calc R . .
H18D H 0.1829 0.8026 0.7569 0.094 Uiso 1 1 calc R . .
C19A C 0.1171(11) 0.7748(7) 0.8339(5) 0.078(3) Uani 1 1 d . . .
H19C H 0.0405 0.7543 0.8426 0.094 Uiso 1 1 calc R . .
H19D H 0.1549 0.7299 0.8476 0.094 Uiso 1 1 calc R . .
C20A C 0.1766(16) 0.8551(10) 0.8699(6) 0.123(6) Uani 1 1 d . . .
H20D H 0.1801 0.8458 0.9142 0.184 Uiso 1 1 calc R . .
H20E H 0.1382 0.8996 0.8583 0.184 Uiso 1 1 calc R . .
H20F H 0.2532 0.8759 0.8624 0.184 Uiso 1 1 calc R . .
B1A B 0.4367(7) 0.5602(5) 0.7953(4) 0.0318(16) Uani 1 1 d . . .
C21A C 0.3594(6) 0.4853(5) 0.7378(3) 0.0354(15) Uani 1 1 d . . .
C22A C 0.3466(6) 0.3953(5) 0.7448(3) 0.0374(16) Uani 1 1 d . . .
F22A F 0.4098(4) 0.3727(3) 0.7959(2) 0.0454(10) Uani 1 1 d . . .
C23A C 0.2743(7) 0.3267(5) 0.7048(4) 0.0446(18) Uani 1 1 d . . .
F23A F 0.2666(5) 0.2418(3) 0.7163(2) 0.0596(13) Uani 1 1 d . . .
C24A C 0.2071(7) 0.3440(5) 0.6526(4) 0.0463(19) Uani 1 1 d . . .
F24A F 0.1333(5) 0.2784(3) 0.6123(2) 0.0612(13) Uani 1 1 d . . .
C25A C 0.2145(7) 0.4313(5) 0.6420(3) 0.0456(19) Uani 1 1 d . . .
F25A F 0.1474(5) 0.4498(3) 0.5924(2) 0.0603(13) Uani 1 1 d . . .
C26A C 0.2894(7) 0.4981(5) 0.6849(3) 0.0398(17) Uani 1 1 d . . .
F26A F 0.2867(4) 0.5806(3) 0.6703(2) 0.0513(12) Uani 1 1 d . . .
C31A C 0.4533(6) 0.6644(4) 0.7775(3) 0.0341(15) Uani 1 1 d . . .
C32A C 0.4373(6) 0.7313(5) 0.8120(3) 0.0368(16) Uani 1 1 d . . .
F32A F 0.3962(4) 0.7169(3) 0.8641(2) 0.0431(10) Uani 1 1 d . . .
C33A C 0.4640(6) 0.8197(5) 0.7965(4) 0.0386(17) Uani 1 1 d . . .
F33A F 0.4470(4) 0.8817(3) 0.8331(3) 0.0581(13) Uani 1 1 d . . .
C34A C 0.5074(7) 0.8424(5) 0.7456(4) 0.0449(19) Uani 1 1 d . . .
F34A F 0.5321(5) 0.9273(3) 0.7304(2) 0.0590(13) Uani 1 1 d . . .
C35A C 0.5278(7) 0.7788(5) 0.7097(4) 0.0432(18) Uani 1 1 d . . .
F35A F 0.5756(5) 0.8006(3) 0.6608(2) 0.0647(14) Uani 1 1 d . . .
C36A C 0.5017(6) 0.6937(5) 0.7272(3) 0.0371(16) Uani 1 1 d . . .
F36A F 0.5266(4) 0.6341(3) 0.6910(2) 0.0491(11) Uani 1 1 d . . .
C41A C 0.3621(6) 0.5323(4) 0.8491(3) 0.0320(14) Uani 1 1 d . . .
C42A C 0.3847(6) 0.4869(5) 0.9012(3) 0.0329(15) Uani 1 1 d . . .
F42A F 0.4856(3) 0.4697(3) 0.9158(2) 0.0407(10) Uani 1 1 d . . .
C43A C 0.3132(6) 0.4549(5) 0.9395(3) 0.0383(16) Uani 1 1 d . . .
F43A F 0.3418(4) 0.4091(3) 0.9877(2) 0.0499(11) Uani 1 1 d . . .
C44A C 0.2074(7) 0.4672(5) 0.9272(4) 0.0428(18) Uani 1 1 d . . .
F44A F 0.1338(4) 0.4335(3) 0.9634(2) 0.0567(12) Uani 1 1 d . . .
C45A C 0.1804(6) 0.5118(5) 0.8774(4) 0.0405(17) Uani 1 1 d . . .
F45A F 0.0773(4) 0.5232(3) 0.8637(3) 0.0570(13) Uani 1 1 d . . .
C46A C 0.2552(6) 0.5423(5) 0.8395(3) 0.0372(16) Uani 1 1 d . . .
F46A F 0.2195(4) 0.5828(3) 0.7892(2) 0.0462(10) Uani 1 1 d . . .
C51A C 0.5676(6) 0.5593(4) 0.8157(3) 0.0338(15) Uani 1 1 d . . .
C52A C 0.6249(7) 0.5184(5) 0.7831(4) 0.0435(18) Uani 1 1 d . . .
F52A F 0.5720(4) 0.4679(3) 0.7301(2) 0.0534(12) Uani 1 1 d . . .
C53A C 0.7393(7) 0.5286(6) 0.8018(4) 0.049(2) Uani 1 1 d . . .
F53A F 0.7884(5) 0.4857(4) 0.7676(3) 0.0724(16) Uani 1 1 d . . .
C54A C 0.7995(7) 0.5808(6) 0.8532(5) 0.052(2) Uani 1 1 d . . .
F54A F 0.9117(4) 0.5915(4) 0.8718(3) 0.0727(16) Uani 1 1 d . . .
C55A C 0.7498(6) 0.6253(5) 0.8873(4) 0.0432(18) Uani 1 1 d . . .
F55A F 0.8109(4) 0.6807(3) 0.9370(2) 0.0555(12) Uani 1 1 d . . .
C56A C 0.6363(6) 0.6131(5) 0.8671(3) 0.0355(16) Uani 1 1 d . . .
F56A F 0.5901(3) 0.6580(3) 0.90254(19) 0.0388(9) Uani 1 1 d . . .
C61 C 0.4952(16) 0.576(2) 0.4520(13) 0.27(2) Uani 1 1 d D . .
H61 H 0.4938 0.6193 0.4230 0.328 Uiso 1 1 calc R . .
C62 C 0.5153(14) 0.4874(13) 0.4482(8) 0.121(6) Uani 1 1 d D B .
H62 H 0.5262 0.4726 0.4083 0.145 Uiso 1 1 calc R . .
C63 C 0.5211(13) 0.4285(15) 0.4846(12) 0.156(9) Uani 1 1 d D . .
H63 H 0.5389 0.3795 0.4685 0.187 Uiso 0.50 1 calc PR A 1
C64 C 0.551(4) 0.350(2) 0.470(3) 0.36(7) Uani 0.50 1 d PD B 2
H64A H 0.5510 0.3139 0.5063 0.547 Uiso 0.50 1 calc PR B 2
H64B H 0.6264 0.3672 0.4608 0.547 Uiso 0.50 1 calc PR B 2
H64C H 0.4963 0.3147 0.4342 0.547 Uiso 0.50 1 calc PR B 2
C71 C -0.022(2) 0.001(2) 1.0594(14) 0.26(3) Uani 1 1 d D . .
H71 H -0.0411 0.0011 1.0992 0.312 Uiso 1 1 calc R . .
C72 C 0.014(2) 0.075(2) 1.0333(13) 0.212(19) Uani 1 1 d D D .
H72 H 0.0283 0.1294 1.0571 0.254 Uiso 1 1 calc R . .
C73 C 0.0321(14) 0.0787(18) 0.9734(10) 0.194(13) Uani 1 1 d D . .
H73 H 0.0508 0.1336 0.9550 0.233 Uiso 0.50 1 calc PR C 1
C74 C 0.071(3) 0.152(2) 0.9452(14) 0.115(12) Uani 0.50 1 d PD D 2
H74A H 0.0746 0.1352 0.9026 0.172 Uiso 0.50 1 calc PR D 2
H74B H 0.1463 0.1856 0.9684 0.172 Uiso 0.50 1 calc PR D 2
H74C H 0.0202 0.1882 0.9438 0.172 Uiso 0.50 1 calc PR D 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
C1 Sn1 C17 114.2(4) . .
C1 Sn1 C11 117.4(4) . .
C17 Sn1 C11 128.4(4) . .
C2 C1 Sn1 108.0(7) . .
C2 C1 H1A 110.1 . .
Sn1 C1 H1A 110.1 . .
C2 C1 H1B 110.1 . .
Sn1 C1 H1B 110.1 . .
H1A C1 H1B 108.4 . .
C3 C2 C1 108.2(9) . .
C3 C2 C6 103.5(10) . .
C1 C2 C6 110.0(10) . .
C3 C2 H2 111.6 . .
C1 C2 H2 111.6 . .
C6 C2 H2 111.6 . .
C4 C3 C2 102.9(9) . .
C4 C3 H3A 111.2 . .
C2 C3 H3A 111.2 . .
C4 C3 H3B 111.2 . .
C2 C3 H3B 111.2 . .
H3A C3 H3B 109.1 . .
C5 C4 C3 111.4(10) . .
C5 C4 H4 124.3 . .
C3 C4 H4 124.3 . .
C4 C5 C6 109.6(10) . .
C4 C5 H5 125.2 . .
C6 C5 H5 125.2 . .
C5 C6 C2 102.4(8) . .
C5 C6 H6A 111.3 . .
C2 C6 H6A 111.3 . .
C5 C6 H6B 111.3 . .
C2 C6 H6B 111.3 . .
H6A C6 H6B 109.2 . .
C12 C11 Sn1 109.7(6) . .
C12 C11 H11A 109.7 . .
Sn1 C11 H11A 109.7 . .
C12 C11 H11B 109.7 . .
Sn1 C11 H11B 109.7 . .
H11A C11 H11B 108.2 . .
C11 C12 C16 110.1(9) . .
C11 C12 C13 109.9(8) . .
C16 C12 C13 102.9(8) . .
C11 C12 H12 111.2 . .
C16 C12 H12 111.2 . .
C13 C12 H12 111.2 . .
C14 C13 C12 101.7(8) . .
C14 C13 H13A 111.4 . .
C12 C13 H13A 111.4 . .
C14 C13 H13B 111.4 . .
C12 C13 H13B 111.4 . .
H13A C13 H13B 109.3 . .
C15 C14 C13 110.5(9) . .
C15 C14 H14 124.8 . .
C13 C14 H14 124.8 . .
C14 C15 C16 113.6(10) . .
C14 C15 H15 123.2 . .
C16 C15 H15 123.2 . .
C15 C16 C12 100.3(8) . .
C15 C16 H16A 111.7 . .
C12 C16 H16A 111.7 . .
C15 C16 H16B 111.7 . .
C12 C16 H16B 111.7 . .
H16A C16 H16B 109.5 . .
C18 C17 Sn1 118.3(6) . .
C18 C17 H17A 107.7 . .
Sn1 C17 H17A 107.7 . .
C18 C17 H17B 107.7 . .
Sn1 C17 H17B 107.7 . .
H17A C17 H17B 107.1 . .
C19 C18 C17 115.8(8) . .
C19 C18 H18A 108.3 . .
C17 C18 H18A 108.3 . .
C19 C18 H18B 108.3 . .
C17 C18 H18B 108.3 . .
H18A C18 H18B 107.4 . .
C18 C19 C20 112.5(9) . .
C18 C19 H19A 109.1 . .
C20 C19 H19A 109.1 . .
C18 C19 H19B 109.1 . .
C20 C19 H19B 109.1 . .
H19A C19 H19B 107.8 . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C51 B1 C21 101.9(6) . .
C51 B1 C41 114.5(6) . .
C21 B1 C41 113.1(6) . .
C51 B1 C31 112.8(6) . .
C21 B1 C31 114.3(6) . .
C41 B1 C31 100.7(6) . .
C22 C21 C26 112.4(6) . .
C22 C21 B1 127.5(6) . .
C26 C21 B1 119.8(6) . .
F22 C22 C21 120.3(6) . .
F22 C22 C23 115.0(7) . .
C21 C22 C23 124.7(7) . .
C24 C23 F23 120.4(7) . .
C24 C23 C22 120.4(7) . .
F23 C23 C22 119.2(8) . .
F24 C24 C23 121.7(8) . .
F24 C24 C25 120.4(8) . .
C23 C24 C25 117.9(7) . .
F25 C25 C26 120.4(7) . .
F25 C25 C24 119.1(7) . .
C26 C25 C24 120.4(7) . .
F26 C26 C25 116.1(7) . .
F26 C26 C21 119.7(6) . .
C25 C26 C21 124.2(7) . .
C32 C31 C36 113.9(7) . .
C32 C31 B1 127.2(7) . .
C36 C31 B1 118.6(7) . .
F32 C32 C31 121.5(7) . .
F32 C32 C33 115.0(8) . .
C31 C32 C33 123.5(9) . .
C34 C33 F33 119.4(8) . .
C34 C33 C32 121.7(9) . .
F33 C33 C32 118.9(10) . .
F34 C34 C33 122.4(10) . .
F34 C34 C35 119.9(10) . .
C33 C34 C35 117.6(8) . .
F35 C35 C36 121.3(10) . .
F35 C35 C34 119.9(8) . .
C36 C35 C34 118.8(9) . .
F36 C36 C31 120.2(7) . .
F36 C36 C35 115.2(8) . .
C31 C36 C35 124.5(9) . .
C46 C41 C42 113.5(6) . .
C46 C41 B1 127.0(6) . .
C42 C41 B1 118.9(6) . .
F42 C42 C43 115.8(6) . .
F42 C42 C41 119.8(6) . .
C43 C42 C41 124.4(7) . .
F43 C43 C44 120.1(7) . .
F43 C43 C42 120.8(7) . .
C44 C43 C42 119.1(7) . .
F44 C44 C45 119.0(7) . .
F44 C44 C43 120.8(7) . .
C45 C44 C43 120.3(7) . .
F45 C45 C44 122.2(7) . .
F45 C45 C46 119.7(7) . .
C44 C45 C46 118.1(7) . .
C41 C46 F46 121.3(6) . .
C41 C46 C45 124.5(7) . .
F46 C46 C45 114.2(6) . .
C52 C51 C56 111.9(7) . .
C52 C51 B1 120.7(7) . .
C56 C51 B1 127.0(6) . .
F52 C52 C53 116.9(6) . .
F52 C52 C51 118.8(7) . .
C53 C52 C51 124.2(7) . .
F53 C53 C54 120.0(8) . .
F53 C53 C52 119.4(8) . .
C54 C53 C52 120.6(7) . .
F54 C54 C53 120.4(8) . .
F54 C54 C55 120.7(8) . .
C53 C54 C55 118.8(7) . .
F55 C55 C54 120.2(7) . .
F55 C55 C56 121.2(7) . .
C54 C55 C56 118.7(7) . .
F56 C56 C55 114.7(6) . .
F56 C56 C51 119.6(6) . .
C55 C56 C51 125.7(7) . .
C1A Sn1A C11A 120.8(4) . .
C1A Sn1A C17A 122.1(4) . .
C11A Sn1A C17A 117.2(4) . .
C2A C1A Sn1A 108.2(5) . .
C2A C1A H1A1 110.1 . .
Sn1A C1A H1A1 110.1 . .
C2A C1A H1A2 110.1 . .
Sn1A C1A H1A2 110.1 . .
H1A1 C1A H1A2 108.4 . .
C1A C2A C3A 109.8(7) . .
C1A C2A C6A 109.6(7) . .
C3A C2A C6A 102.2(7) . .
C1A C2A H2A 111.6 . .
C3A C2A H2A 111.6 . .
C6A C2A H2A 111.6 . .
C4A C3A C2A 102.2(7) . .
C4A C3A H3A1 111.3 . .
C2A C3A H3A1 111.3 . .
C4A C3A H3A2 111.3 . .
C2A C3A H3A2 111.3 . .
H3A1 C3A H3A2 109.2 . .
C5A C4A C3A 110.4(8) . .
C5A C4A H4A 124.8 . .
C3A C4A H4A 124.8 . .
C4A C5A C6A 111.2(8) . .
C4A C5A H5A 124.4 . .
C6A C5A H5A 124.4 . .
C5A C6A C2A 102.4(7) . .
C5A C6A H6A1 111.3 . .
C2A C6A H6A1 111.3 . .
C5A C6A H6A2 111.3 . .
C2A C6A H6A2 111.3 . .
H6A1 C6A H6A2 109.2 . .
C12A C11A Sn1A 106.7(6) . .
C12A C11A H11C 110.4 . .
Sn1A C11A H11C 110.4 . .
C12A C11A H11D 110.4 . .
Sn1A C11A H11D 110.4 . .
H11C C11A H11D 108.6 . .
C11A C12A C13A 109.5(8) . .
C11A C12A C16A 109.4(8) . .
C13A C12A C16A 103.3(8) . .
C11A C12A H12A 111.5 . .
C13A C12A H12A 111.5 . .
C16A C12A H12A 111.5 . .
C14A C13A C12A 102.9(8) . .
C14A C13A H13C 111.2 . .
C12A C13A H13C 111.2 . .
C14A C13A H13D 111.2 . .
C12A C13A H13D 111.2 . .
H13C C13A H13D 109.1 . .
C15A C14A C13A 111.1(9) . .
C15A C14A H14A 124.5 . .
C13A C14A H14A 124.5 . .
C14A C15A C16A 110.9(9) . .
C14A C15A H15A 124.5 . .
C16A C15A H15A 124.5 . .
C15A C16A C12A 103.0(8) . .
C15A C16A H16C 111.2 . .
C12A C16A H16C 111.2 . .
C15A C16A H16D 111.2 . .
C12A C16A H16D 111.2 . .
H16C C16A H16D 109.1 . .
C18A C17A Sn1A 117.5(7) . .
C18A C17A H17C 107.9 . .
Sn1A C17A H17C 107.9 . .
C18A C17A H17D 107.9 . .
Sn1A C17A H17D 107.9 . .
H17C C17A H17D 107.2 . .
C17A C18A C19A 116.3(9) . .
C17A C18A H18C 108.2 . .
C19A C18A H18C 108.2 . .
C17A C18A H18D 108.2 . .
C19A C18A H18D 108.2 . .
H18C C18A H18D 107.4 . .
C20A C19A C18A 115.6(11) . .
C20A C19A H19C 108.4 . .
C18A C19A H19C 108.4 . .
C20A C19A H19D 108.4 . .
C18A C19A H19D 108.4 . .
H19C C19A H19D 107.4 . .
C19A C20A H20D 109.5 . .
C19A C20A H20E 109.5 . .
H20D C20A H20E 109.5 . .
C19A C20A H20F 109.5 . .
H20D C20A H20F 109.5 . .
H20E C20A H20F 109.5 . .
C51A B1A C41A 114.8(6) . .
C51A B1A C21A 113.9(6) . .
C41A B1A C21A 100.4(6) . .
C51A B1A C31A 101.8(5) . .
C41A B1A C31A 112.8(6) . .
C21A B1A C31A 113.8(6) . .
C26A C21A C22A 112.2(7) . .
C26A C21A B1A 127.5(6) . .
C22A C21A B1A 119.6(6) . .
C23A C22A F22A 116.1(6) . .
C23A C22A C21A 125.3(7) . .
F22A C22A C21A 118.6(7) . .
F23A C23A C22A 120.8(7) . .
F23A C23A C24A 119.6(7) . .
C22A C23A C24A 119.6(7) . .
F24A C24A C23A 121.6(7) . .
F24A C24A C25A 119.5(7) . .
C23A C24A C25A 118.8(7) . .
F25A C25A C24A 119.9(7) . .
F25A C25A C26A 121.4(7) . .
C24A C25A C26A 118.7(7) . .
F26A C26A C21A 121.5(7) . .
F26A C26A C25A 113.1(6) . .
C21A C26A C25A 125.4(7) . .
C32A C31A C36A 113.3(6) . .
C32A C31A B1A 127.0(6) . .
C36A C31A B1A 119.2(6) . .
F32A C32A C31A 122.2(6) . .
F32A C32A C33A 114.8(6) . .
C31A C32A C33A 123.1(7) . .
F33A C33A C34A 120.5(6) . .
F33A C33A C32A 119.5(7) . .
C34A C33A C32A 120.0(7) . .
C33A C34A F34A 119.9(7) . .
C33A C34A C35A 119.8(7) . .
F34A C34A C35A 120.2(7) . .
F35A C35A C36A 121.2(7) . .
F35A C35A C34A 120.8(7) . .
C36A C35A C34A 118.0(7) . .
F36A C36A C35A 115.5(6) . .
F36A C36A C31A 118.8(6) . .
C35A C36A C31A 125.8(7) . .
C42A C41A C46A 112.4(6) . .
C42A C41A B1A 127.8(6) . .
C46A C41A B1A 119.1(6) . .
C43A C42A F42A 115.2(6) . .
C43A C42A C41A 125.5(7) . .
F42A C42A C41A 119.3(6) . .
F43A C43A C42A 120.9(7) . .
F43A C43A C44A 119.8(7) . .
C42A C43A C44A 119.2(7) . .
F44A C44A C45A 121.5(7) . .
F44A C44A C43A 120.2(7) . .
C45A C44A C43A 118.3(7) . .
F45A C45A C44A 119.5(7) . .
F45A C45A C46A 120.0(7) . .
C44A C45A C46A 120.5(7) . .
F46A C46A C45A 116.6(6) . .
F46A C46A C41A 119.2(6) . .
C45A C46A C41A 124.2(7) . .
C56A C51A C52A 113.2(7) . .
C56A C51A B1A 118.5(6) . .
C52A C51A B1A 127.8(7) . .
F52A C52A C51A 120.9(7) . .
F52A C52A C53A 116.0(7) . .
C51A C52A C53A 123.1(8) . .
C54A C53A F53A 120.9(8) . .
C54A C53A C52A 119.8(7) . .
F53A C53A C52A 119.3(9) . .
C53A C54A F54A 120.2(8) . .
C53A C54A C55A 120.8(8) . .
F54A C54A C55A 119.0(9) . .
F55A C55A C54A 120.8(7) . .
F55A C55A C56A 121.7(7) . .
C54A C55A C56A 117.5(8) . .
F56A C56A C55A 115.6(7) . .
F56A C56A C51A 118.8(6) . .
C55A C56A C51A 125.6(7) . .
C63 C61 C62 95.3(18) 2_666 .
C63 C61 H61 132.4 2_666 .
C62 C61 H61 132.4 . .
C63 C62 C61 136(2) . .
C63 C62 H62 112.2 . .
C61 C62 H62 112.2 . .
C62 C63 C61 129(2) . 2_666
C62 C63 C64 125(3) . .
C61 C63 C64 106(3) 2_666 .
C62 C63 H63 115.4 . .
C61 C63 H63 115.4 2_666 .
C64 C63 H63 9.3 . .
C63 C64 H64A 109.5 . .
C63 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
C63 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
C72 C71 C73 118(3) . 2_557
C72 C71 H71 121.2 . .
C73 C71 H71 121.2 2_557 .
C71 C72 C73 124(3) . .
C71 C72 H72 118.0 . .
C73 C72 H72 118.0 . .
C74 C73 C72 126(3) . .
C74 C73 C71 115(3) . 2_557
C72 C73 C71 118(3) . 2_557
C74 C73 H73 8.7 . .
C72 C73 H73 121.0 . .
C71 C73 H73 121.0 2_557 .
C73 C74 H74A 109.5 . .
C73 C74 H74B 109.5 . .
H74A C74 H74B 109.5 . .
C73 C74 H74C 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn1 C1 2.147(9) .
Sn1 C17 2.149(8) .
Sn1 C11 2.154(8) .
C1 C2 1.523(17) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 C3 1.512(18) .
C2 C6 1.532(15) .
C2 H2 1.0000 .
C3 C4 1.499(17) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 C5 1.336(14) .
C4 H4 0.9500 .
C5 C6 1.514(14) .
C5 H5 0.9500 .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C11 C12 1.498(14) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C16 1.537(14) .
C12 C13 1.544(14) .
C12 H12 1.0000 .
C13 C14 1.513(15) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C15 1.277(15) .
C14 H14 0.9500 .
C15 C16 1.503(14) .
C15 H15 0.9500 .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C18 1.505(13) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 C19 1.502(13) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C20 1.516(14) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
B1 C51 1.633(11) .
B1 C21 1.640(10) .
B1 C41 1.651(10) .
B1 C31 1.673(10) .
C21 C22 1.374(10) .
C21 C26 1.403(10) .
C22 F22 1.363(9) .
C22 C23 1.394(11) .
C23 C24 1.349(12) .
C23 F23 1.353(9) .
C24 F24 1.336(9) .
C24 C25 1.381(12) .
C25 F25 1.357(9) .
C25 C26 1.373(10) .
C26 F26 1.344(8) .
C31 C32 1.376(11) .
C31 C36 1.379(12) .
C32 F32 1.352(10) .
C32 C33 1.381(11) .
C33 C34 1.341(15) .
C33 F33 1.373(11) .
C34 F34 1.332(10) .
C34 C35 1.410(16) .
C35 F35 1.316(12) .
C35 C36 1.382(12) .
C36 F36 1.360(10) .
C41 C46 1.367(10) .
C41 C42 1.394(10) .
C42 F42 1.353(8) .
C42 C43 1.371(10) .
C43 F43 1.339(8) .
C43 C44 1.367(11) .
C44 F44 1.350(9) .
C44 C45 1.365(11) .
C45 F45 1.340(9) .
C45 C46 1.406(10) .
C46 F46 1.368(8) .
C51 C52 1.390(10) .
C51 C56 1.392(10) .
C52 F52 1.345(8) .
C52 C53 1.390(12) .
C53 F53 1.350(9) .
C53 C54 1.354(12) .
C54 F54 1.335(9) .
C54 C55 1.380(11) .
C55 F55 1.338(9) .
C55 C56 1.385(11) .
C56 F56 1.370(8) .
Sn1A C1A 2.138(8) .
Sn1A C11A 2.152(8) .
Sn1A C17A 2.157(10) .
C1A C2A 1.527(12) .
C1A H1A1 0.9900 .
C1A H1A2 0.9900 .
C2A C3A 1.534(14) .
C2A C6A 1.542(13) .
C2A H2A 1.0000 .
C3A C4A 1.503(13) .
C3A H3A1 0.9900 .
C3A H3A2 0.9900 .
C4A C5A 1.331(13) .
C4A H4A 0.9500 .
C5A C6A 1.486(11) .
C5A H5A 0.9500 .
C6A H6A1 0.9900 .
C6A H6A2 0.9900 .
C11A C12A 1.501(13) .
C11A H11C 0.9900 .
C11A H11D 0.9900 .
C12A C13A 1.544(14) .
C12A C16A 1.558(13) .
C12A H12A 1.0000 .
C13A C14A 1.500(13) .
C13A H13C 0.9900 .
C13A H13D 0.9900 .
C14A C15A 1.360(14) .
C14A H14A 0.9500 .
C15A C16A 1.495(14) .
C15A H15A 0.9500 .
C16A H16C 0.9900 .
C16A H16D 0.9900 .
C17A C18A 1.456(14) .
C17A H17C 0.9900 .
C17A H17D 0.9900 .
C18A C19A 1.489(14) .
C18A H18C 0.9900 .
C18A H18D 0.9900 .
C19A C20A 1.406(17) .
C19A H19C 0.9900 .
C19A H19D 0.9900 .
C20A H20D 0.9800 .
C20A H20E 0.9800 .
C20A H20F 0.9800 .
B1A C51A 1.641(11) .
B1A C41A 1.644(10) .
B1A C21A 1.656(10) .
B1A C31A 1.664(10) .
C21A C26A 1.373(10) .
C21A C22A 1.400(10) .
C22A C23A 1.363(11) .
C22A F22A 1.364(8) .
C23A F23A 1.350(8) .
C23A C24A 1.372(12) .
C24A F24A 1.345(9) .
C24A C25A 1.384(11) .
C25A F25A 1.340(9) .
C25A C26A 1.389(11) .
C26A F26A 1.359(8) .
C31A C32A 1.378(10) .
C31A C36A 1.391(10) .
C32A F32A 1.344(8) .
C32A C33A 1.405(10) .
C33A F33A 1.349(9) .
C33A C34A 1.350(11) .
C34A F34A 1.352(8) .
C34A C35A 1.381(12) .
C35A F35A 1.336(9) .
C35A C36A 1.370(10) .
C36A F36A 1.368(8) .
C41A C42A 1.389(10) .
C41A C46A 1.390(10) .
C42A C43A 1.354(10) .
C42A F42A 1.368(8) .
C43A F43A 1.345(8) .
C43A C44A 1.391(11) .
C44A F44A 1.343(8) .
C44A C45A 1.355(11) .
C45A F45A 1.352(9) .
C45A C46A 1.372(11) .
C46A F46A 1.355(8) .
C51A C56A 1.379(11) .
C51A C52A 1.390(10) .
C52A F52A 1.337(10) .
C52A C53A 1.391(12) .
C53A C54A 1.340(13) .
C53A F53A 1.353(9) .
C54A F54A 1.362(10) .
C54A C55A 1.375(12) .
C55A F55A 1.339(10) .
C55A C56A 1.378(11) .
C56A F56A 1.364(8) .
C61 C63 1.45(3) 2_666
C61 C62 1.50(3) .
C61 H61 0.9500 .
C62 C63 1.25(2) .
C62 H62 0.9500 .
C63 C61 1.45(3) 2_666
C63 C64 1.45(3) .
C63 H63 0.9500 .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
C71 C72 1.32(3) .
C71 C73 1.40(3) 2_557
C71 H71 0.9500 .
C72 C73 1.38(3) .
C72 H72 0.9500 .
C73 C74 1.33(3) .
C73 C71 1.40(3) 2_557
C73 H73 0.9500 .
C74 H74A 0.9800 .
C74 H74B 0.9800 .
C74 H74C 0.9800 .
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_4
C17 Sn1 C1 C2 -91.6(8) . .
C11 Sn1 C1 C2 89.7(9) . .
Sn1 C1 C2 C3 58.8(10) . .
Sn1 C1 C2 C6 -53.7(11) . .
C1 C2 C3 C4 -86.9(10) . .
C6 C2 C3 C4 29.8(10) . .
C2 C3 C4 C5 -18.5(12) . .
C3 C4 C5 C6 -1.4(13) . .
C4 C5 C6 C2 20.4(12) . .
C3 C2 C6 C5 -30.6(11) . .
C1 C2 C6 C5 84.9(11) . .
C1 Sn1 C11 C12 86.2(8) . .
C17 Sn1 C11 C12 -92.3(7) . .
Sn1 C11 C12 C16 -53.6(9) . .
Sn1 C11 C12 C13 59.0(9) . .
C11 C12 C13 C14 -86.8(9) . .
C16 C12 C13 C14 30.5(10) . .
C12 C13 C14 C15 -18.4(11) . .
C13 C14 C15 C16 -2.4(13) . .
C14 C15 C16 C12 22.1(13) . .
C11 C12 C16 C15 85.9(10) . .
C13 C12 C16 C15 -31.2(11) . .
C1 Sn1 C17 C18 149.9(7) . .
C11 Sn1 C17 C18 -31.5(9) . .
Sn1 C17 C18 C19 66.3(9) . .
C17 C18 C19 C20 170.2(8) . .
C51 B1 C21 C22 -104.5(8) . .
C41 B1 C21 C22 132.1(8) . .
C31 B1 C21 C22 17.6(11) . .
C51 B1 C21 C26 68.9(8) . .
C41 B1 C21 C26 -54.6(9) . .
C31 B1 C21 C26 -169.1(7) . .
C26 C21 C22 F22 -178.5(7) . .
B1 C21 C22 F22 -4.8(12) . .
C26 C21 C22 C23 -0.3(11) . .
B1 C21 C22 C23 173.4(8) . .
F22 C22 C23 C24 178.6(7) . .
C21 C22 C23 C24 0.3(13) . .
F22 C22 C23 F23 -1.4(11) . .
C21 C22 C23 F23 -179.7(7) . .
F23 C23 C24 F24 0.6(12) . .
C22 C23 C24 F24 -179.4(7) . .
F23 C23 C24 C25 179.7(7) . .
C22 C23 C24 C25 -0.4(12) . .
F24 C24 C25 F25 -0.3(12) . .
C23 C24 C25 F25 -179.3(7) . .
F24 C24 C25 C26 179.5(7) . .
C23 C24 C25 C26 0.5(12) . .
F25 C25 C26 F26 0.6(11) . .
C24 C25 C26 F26 -179.2(7) . .
F25 C25 C26 C21 179.2(7) . .
C24 C25 C26 C21 -0.6(12) . .
C22 C21 C26 F26 179.0(7) . .
B1 C21 C26 F26 4.7(10) . .
C22 C21 C26 C25 0.5(11) . .
B1 C21 C26 C25 -173.8(7) . .
C51 B1 C31 C32 -17.4(10) . .
C21 B1 C31 C32 -133.2(8) . .
C41 B1 C31 C32 105.2(8) . .
C51 B1 C31 C36 170.3(6) . .
C21 B1 C31 C36 54.5(9) . .
C41 B1 C31 C36 -67.1(8) . .
C36 C31 C32 F32 177.9(7) . .
B1 C31 C32 F32 5.3(12) . .
C36 C31 C32 C33 -0.2(11) . .
B1 C31 C32 C33 -172.8(7) . .
F32 C32 C33 C34 179.7(8) . .
C31 C32 C33 C34 -2.1(14) . .
F32 C32 C33 F33 1.6(11) . .
C31 C32 C33 F33 179.8(7) . .
F33 C33 C34 F34 -2.9(15) . .
C32 C33 C34 F34 179.0(9) . .
F33 C33 C34 C35 -178.8(8) . .
C32 C33 C34 C35 3.1(15) . .
F34 C34 C35 F35 1.3(15) . .
C33 C34 C35 F35 177.3(9) . .
F34 C34 C35 C36 -177.9(9) . .
C33 C34 C35 C36 -1.9(14) . .
C32 C31 C36 F36 -178.7(7) . .
B1 C31 C36 F36 -5.4(10) . .
C32 C31 C36 C35 1.4(12) . .
B1 C31 C36 C35 174.7(8) . .
F35 C35 C36 F36 0.5(13) . .
C34 C35 C36 F36 179.7(8) . .
F35 C35 C36 C31 -179.6(8) . .
C34 C35 C36 C31 -0.4(14) . .
C51 B1 C41 C46 -137.4(7) . .
C21 B1 C41 C46 -21.2(10) . .
C31 B1 C41 C46 101.2(8) . .
C51 B1 C41 C42 52.2(9) . .
C21 B1 C41 C42 168.4(6) . .
C31 B1 C41 C42 -69.2(8) . .
C46 C41 C42 F42 -178.2(6) . .
B1 C41 C42 F42 -6.6(10) . .
C46 C41 C42 C43 1.6(10) . .
B1 C41 C42 C43 173.2(7) . .
F42 C42 C43 F43 -0.9(10) . .
C41 C42 C43 F43 179.3(7) . .
F42 C42 C43 C44 177.6(6) . .
C41 C42 C43 C44 -2.1(11) . .
F43 C43 C44 F44 -0.1(11) . .
C42 C43 C44 F44 -178.7(7) . .
F43 C43 C44 C45 179.8(7) . .
C42 C43 C44 C45 1.3(11) . .
F44 C44 C45 F45 1.7(11) . .
C43 C44 C45 F45 -178.3(7) . .
F44 C44 C45 C46 179.9(6) . .
C43 C44 C45 C46 0.0(11) . .
C42 C41 C46 F46 177.8(6) . .
B1 C41 C46 F46 7.0(11) . .
C42 C41 C46 C45 -0.3(10) . .
B1 C41 C46 C45 -171.1(7) . .
F45 C45 C46 C41 177.8(6) . .
C44 C45 C46 C41 -0.5(11) . .
F45 C45 C46 F46 -0.4(9) . .
C44 C45 C46 F46 -178.7(6) . .
C21 B1 C51 C52 71.1(8) . .
C41 B1 C51 C52 -166.5(6) . .
C31 B1 C51 C52 -52.0(8) . .
C21 B1 C51 C56 -101.2(7) . .
C41 B1 C51 C56 21.2(10) . .
C31 B1 C51 C56 135.7(7) . .
C56 C51 C52 F52 177.5(6) . .
B1 C51 C52 F52 4.1(9) . .
C56 C51 C52 C53 -2.9(10) . .
B1 C51 C52 C53 -176.3(7) . .
F52 C52 C53 F53 1.6(10) . .
C51 C52 C53 F53 -178.1(6) . .
F52 C52 C53 C54 -178.3(6) . .
C51 C52 C53 C54 2.0(11) . .
F53 C53 C54 F54 -2.3(11) . .
C52 C53 C54 F54 177.6(7) . .
F53 C53 C54 C55 -179.2(6) . .
C52 C53 C54 C55 0.7(11) . .
F54 C54 C55 F55 0.6(11) . .
C53 C54 C55 F55 177.5(7) . .
F54 C54 C55 C56 -179.1(6) . .
C53 C54 C55 C56 -2.2(11) . .
F55 C55 C56 F56 -0.4(9) . .
C54 C55 C56 F56 179.3(6) . .
F55 C55 C56 C51 -178.5(6) . .
C54 C55 C56 C51 1.2(11) . .
C52 C51 C56 F56 -176.8(6) . .
B1 C51 C56 F56 -3.9(10) . .
C52 C51 C56 C55 1.3(10) . .
B1 C51 C56 C55 174.2(7) . .
C11A Sn1A C1A C2A -87.0(7) . .
C17A Sn1A C1A C2A 93.1(7) . .
Sn1A C1A C2A C3A 55.5(8) . .
Sn1A C1A C2A C6A -56.0(8) . .
C1A C2A C3A C4A -84.4(9) . .
C6A C2A C3A C4A 31.9(9) . .
C2A C3A C4A C5A -21.0(10) . .
C3A C4A C5A C6A 0.2(11) . .
C4A C5A C6A C2A 20.6(10) . .
C1A C2A C6A C5A 84.5(9) . .
C3A C2A C6A C5A -31.9(9) . .
C1A Sn1A C11A C12A -89.2(7) . .
C17A Sn1A C11A C12A 90.7(7) . .
Sn1A C11A C12A C13A -58.3(8) . .
Sn1A C11A C12A C16A 54.3(8) . .
C11A C12A C13A C14A 88.2(9) . .
C16A C12A C13A C14A -28.2(9) . .
C12A C13A C14A C15A 19.0(11) . .
C13A C14A C15A C16A -1.0(11) . .
C14A C15A C16A C12A -17.4(11) . .
C11A C12A C16A C15A -88.7(9) . .
C13A C12A C16A C15A 27.8(9) . .
C1A Sn1A C17A C18A -6.0(12) . .
C11A Sn1A C17A C18A 174.2(9) . .
Sn1A C17A C18A C19A 173.4(9) . .
C17A C18A C19A C20A 176.6(14) . .
C51A B1A C21A C26A -132.0(8) . .
C41A B1A C21A C26A 104.8(8) . .
C31A B1A C21A C26A -15.9(11) . .
C51A B1A C21A C22A 58.7(9) . .
C41A B1A C21A C22A -64.6(8) . .
C31A B1A C21A C22A 174.7(6) . .
C26A C21A C22A C23A 0.2(11) . .
B1A C21A C22A C23A 171.0(7) . .
C26A C21A C22A F22A -179.0(6) . .
B1A C21A C22A F22A -8.2(10) . .
F22A C22A C23A F23A 0.5(11) . .
C21A C22A C23A F23A -178.7(7) . .
F22A C22A C23A C24A 179.5(7) . .
C21A C22A C23A C24A 0.2(12) . .
F23A C23A C24A F24A 0.0(12) . .
C22A C23A C24A F24A -179.0(7) . .
F23A C23A C24A C25A 178.8(7) . .
C22A C23A C24A C25A -0.1(12) . .
F24A C24A C25A F25A 0.9(12) . .
C23A C24A C25A F25A -178.0(8) . .
F24A C24A C25A C26A 178.6(7) . .
C23A C24A C25A C26A -0.3(12) . .
C22A C21A C26A F26A 178.4(7) . .
B1A C21A C26A F26A 8.4(12) . .
C22A C21A C26A C25A -0.7(11) . .
B1A C21A C26A C25A -170.7(8) . .
F25A C25A C26A F26A -0.7(11) . .
C24A C25A C26A F26A -178.3(7) . .
F25A C25A C26A C21A 178.4(8) . .
C24A C25A C26A C21A 0.8(13) . .
C51A B1A C31A C32A -106.3(8) . .
C41A B1A C31A C32A 17.3(10) . .
C21A B1A C31A C32A 130.7(7) . .
C51A B1A C31A C36A 64.8(8) . .
C41A B1A C31A C36A -171.6(6) . .
C21A B1A C31A C36A -58.2(9) . .
C36A C31A C32A F32A -177.0(6) . .
B1A C31A C32A F32A -5.4(11) . .
C36A C31A C32A C33A 2.0(10) . .
B1A C31A C32A C33A 173.5(7) . .
F32A C32A C33A F33A -0.2(10) . .
C31A C32A C33A F33A -179.2(7) . .
F32A C32A C33A C34A 179.1(7) . .
C31A C32A C33A C34A 0.1(12) . .
F33A C33A C34A F34A -1.3(11) . .
C32A C33A C34A F34A 179.4(7) . .
F33A C33A C34A C35A 177.8(7) . .
C32A C33A C34A C35A -1.4(12) . .
C33A C34A C35A F35A -176.8(7) . .
F34A C34A C35A F35A 2.3(12) . .
C33A C34A C35A C36A 0.6(12) . .
F34A C34A C35A C36A 179.7(7) . .
F35A C35A C36A F36A -0.9(11) . .
C34A C35A C36A F36A -178.3(7) . .
F35A C35A C36A C31A 179.2(7) . .
C34A C35A C36A C31A 1.8(12) . .
C32A C31A C36A F36A 177.1(6) . .
B1A C31A C36A F36A 4.8(10) . .
C32A C31A C36A C35A -2.9(11) . .
B1A C31A C36A C35A -175.2(7) . .
C51A B1A C41A C42A -18.7(10) . .
C21A B1A C41A C42A 103.9(8) . .
C31A B1A C41A C42A -134.6(7) . .
C51A B1A C41A C46A 171.6(6) . .
C21A B1A C41A C46A -65.9(7) . .
C31A B1A C41A C46A 55.6(8) . .
C46A C41A C42A C43A -0.1(10) . .
B1A C41A C42A C43A -170.4(7) . .
C46A C41A C42A F42A 178.2(6) . .
B1A C41A C42A F42A 7.9(11) . .
F42A C42A C43A F43A -0.6(10) . .
C41A C42A C43A F43A 177.8(6) . .
F42A C42A C43A C44A -178.3(6) . .
C41A C42A C43A C44A 0.1(11) . .
F43A C43A C44A F44A 0.1(11) . .
C42A C43A C44A F44A 177.8(7) . .
F43A C43A C44A C45A -178.5(7) . .
C42A C43A C44A C45A -0.7(11) . .
F44A C44A C45A F45A 0.2(11) . .
C43A C44A C45A F45A 178.8(7) . .
F44A C44A C45A C46A -177.1(7) . .
C43A C44A C45A C46A 1.4(11) . .
F45A C45A C46A F46A -0.2(10) . .
C44A C45A C46A F46A 177.2(7) . .
F45A C45A C46A C41A -178.8(7) . .
C44A C45A C46A C41A -1.5(12) . .
C42A C41A C46A F46A -177.9(6) . .
B1A C41A C46A F46A -6.6(10) . .
C42A C41A C46A C45A 0.8(10) . .
B1A C41A C46A C45A 172.0(7) . .
C41A B1A C51A C56A -58.8(8) . .
C21A B1A C51A C56A -173.8(6) . .
C31A B1A C51A C56A 63.3(7) . .
C41A B1A C51A C52A 129.7(7) . .
C21A B1A C51A C52A 14.8(10) . .
C31A B1A C51A C52A -108.1(8) . .
C56A C51A C52A F52A -176.3(6) . .
B1A C51A C52A F52A -4.5(11) . .
C56A C51A C52A C53A 2.1(10) . .
B1A C51A C52A C53A 173.9(7) . .
F52A C52A C53A C54A 177.6(7) . .
C51A C52A C53A C54A -0.9(12) . .
F52A C52A C53A F53A -2.1(11) . .
C51A C52A C53A F53A 179.5(7) . .
F53A C53A C54A F54A 0.0(12) . .
C52A C53A C54A F54A -179.6(7) . .
F53A C53A C54A C55A 178.9(7) . .
C52A C53A C54A C55A -0.7(12) . .
C53A C54A C55A F55A -176.9(7) . .
F54A C54A C55A F55A 2.1(11) . .
C53A C54A C55A C56A 0.9(11) . .
F54A C54A C55A C56A 179.8(7) . .
F55A C55A C56A F56A -2.7(10) . .
C54A C55A C56A F56A 179.5(6) . .
F55A C55A C56A C51A 178.3(6) . .
C54A C55A C56A C51A 0.5(11) . .
C52A C51A C56A F56A 179.1(6) . .
B1A C51A C56A F56A 6.4(9) . .
C52A C51A C56A C55A -1.9(10) . .
B1A C51A C56A C55A -174.6(7) . .
C63 C61 C62 C63 -2(3) 2_666 .
C61 C62 C63 C61 3(4) . 2_666
C61 C62 C63 C64 -175(3) . .
C73 C71 C72 C73 7(6) 2_557 .
C71 C72 C73 C74 -178(3) . .
C71 C72 C73 C71 -7(5) . 2_557
