#------------------------------------------------------------------------------
#$Date: 2023-07-05 12:02:44 +0300 (Wed, 05 Jul 2023) $
#$Revision: 284858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/16/7131668.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_7131668
loop_
_publ_author_name
'Janssen, Marvin'
'Mebs, Stefan'
'Beckmann, Jens'
_publ_section_title
;
 Aryldimethylelement cations of the heavier group 14 elements. An
 essentially three-coordinate plumbylium ion.
;
_journal_issue                   47
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              7267
_journal_page_last               7270
_journal_paper_doi               10.1039/d3cc00397c
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'C42 H39 Sn, B C24 F20'
_chemical_formula_sum            'C66 H39 B F20 Sn'
_chemical_formula_weight         1341.47
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-12-03
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2022-12-17 deposited with the CCDC.	2023-05-17 downloaded from the CCDC.
;
_cell_angle_alpha                86.226(3)
_cell_angle_beta                 84.228(3)
_cell_angle_gamma                84.387(3)
_cell_formula_units_Z            2
_cell_length_a                   12.6763(9)
_cell_length_b                   12.9768(10)
_cell_length_c                   17.9122(16)
_cell_measurement_reflns_used    9923
_cell_measurement_temperature    99.99
_cell_measurement_theta_max      30.56
_cell_measurement_theta_min      2.66
_cell_volume                     2912.9(4)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      99.99
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            96017
_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         30.597
_diffrn_reflns_theta_min         1.894
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.544
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1118 before and 0.0444 after correction.
The Ratio of minimum to maximum transmission is 0.9253.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_description       block
_exptl_crystal_F_000             1340
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     799
_refine_ls_number_reflns         17880
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0300
_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)+(0.0405P)²+1.5807P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0812
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15499
_reflns_number_total             17880
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc00397c2.cif
_cod_data_source_block           jensenm210813_0m
_cod_depositor_comments
'Adding full bibliography for 7131666--7131671.cif.'
_cod_database_code               7131668
_shelx_shelxl_version_number     2018/3
_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.
;
_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:
 C17(H17A,H17B), C22(H22A,H22B)
2.b Aromatic/amide H refined with riding coordinates:
 C43(H43), C61(H61), C42(H42), C63(H63), C64(H64), C44(H44), C62(H62),
 C53(H53), C13(H13), C54(H54), C41(H41), C33(H33), C31(H31), C52(H52), C51(H51),
  C32(H32), C34(H34)
2.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C24(H24A,H24B,H24C), C20(H20A,H20B,H20C), C25(H25A,H25B,
 H25C), C2(H2A,H2B,H2C), C1(H1A,H1B,H1C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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 0.62985(2) 0.59544(2) 0.28858(2) 0.01790(3) Uani 1 1 d . . . . .
F95 F 0.03016(7) 1.42071(7) 0.24930(5) 0.02011(18) Uani 1 1 d . . . . .
F71 F -0.08279(7) 1.29562(7) 0.16914(5) 0.02036(18) Uani 1 1 d . . . . .
F85 F 0.08337(7) 1.31453(7) 0.39513(5) 0.01870(17) Uani 1 1 d . . . . .
F74 F -0.00667(8) 0.88727(7) 0.11560(5) 0.0240(2) Uani 1 1 d . . . . .
F105 F 0.25587(7) 1.16984(7) 0.34852(5) 0.01887(17) Uani 1 1 d . . . . .
F104 F 0.31719(7) 1.03091(8) 0.45425(6) 0.0258(2) Uani 1 1 d . . . . .
F84 F -0.05607(7) 1.41565(7) 0.49240(5) 0.02123(18) Uani 1 1 d . . . . .
F75 F 0.06885(7) 0.95536(7) 0.23319(5) 0.01980(18) Uani 1 1 d . . . . .
F93 F 0.33762(9) 1.41758(9) 0.08239(6) 0.0319(2) Uani 1 1 d . . . . .
F83 F -0.26920(8) 1.41283(8) 0.48480(5) 0.0245(2) Uani 1 1 d . . . . .
F72 F -0.15523(8) 1.22451(8) 0.04976(5) 0.0265(2) Uani 1 1 d . . . . .
F73 F -0.11939(8) 1.01852(8) 0.02181(5) 0.0264(2) Uani 1 1 d . . . . .
F101 F -0.06850(7) 1.01456(7) 0.35261(5) 0.02006(18) Uani 1 1 d . . . . .
F81 F -0.20399(7) 1.19488(7) 0.28504(5) 0.01868(17) Uani 1 1 d . . . . .
F91 F 0.24316(7) 1.10457(7) 0.20430(5) 0.02186(18) Uani 1 1 d . . . . .
F92 F 0.37941(8) 1.20835(9) 0.11272(6) 0.0318(2) Uani 1 1 d . . . . .
F94 F 0.16203(9) 1.52013(8) 0.15362(6) 0.0287(2) Uani 1 1 d . . . . .
F102 F 0.00044(9) 0.86926(8) 0.45372(6) 0.0293(2) Uani 1 1 d . . . . .
F82 F -0.33885(7) 1.30186(8) 0.37756(5) 0.02195(19) Uani 1 1 d . . . . .
F103 F 0.19391(9) 0.87706(8) 0.50687(6) 0.0326(2) Uani 1 1 d . . . . .
C83 C -0.19959(11) 1.36082(11) 0.43627(8) 0.0154(3) Uani 1 1 d . . . . .
C43 C 0.24206(14) 0.50834(15) 0.35235(9) 0.0270(4) Uani 1 1 d . . . . .
H43 H 0.199613 0.473489 0.390893 0.032 Uiso 1 1 calc R U . . .
C55 C 0.77275(11) 0.71168(11) 0.38287(8) 0.0153(3) Uani 1 1 d . . . . .
C82 C -0.23403(11) 1.30457(11) 0.38233(8) 0.0145(2) Uani 1 1 d . . . . .
C104 C 0.22290(12) 1.02554(12) 0.42705(9) 0.0191(3) Uani 1 1 d . . . . .
C61 C 0.52190(11) 0.86557(11) 0.43053(8) 0.0159(3) Uani 1 1 d . . . . .
H61 H 0.477726 0.916175 0.404499 0.019 Uiso 1 1 calc R U . . .
C84 C -0.09128(12) 1.36213(11) 0.43960(8) 0.0147(3) Uani 1 1 d . . . . .
C10 C 0.56288(10) 0.73764(10) 0.24039(7) 0.0115(2) Uani 1 1 d . . . . .
C42 C 0.22120(13) 0.61500(15) 0.33840(9) 0.0253(3) Uani 1 1 d . . . . .
H42 H 0.167109 0.652373 0.369124 0.030 Uiso 1 1 calc R U . . .
C40 C 0.35832(11) 0.61132(11) 0.23636(8) 0.0154(3) Uani 1 1 d . . . . .
C102 C 0.06232(13) 0.94474(12) 0.42764(9) 0.0206(3) Uani 1 1 d . . . . .
C63 C 0.55557(12) 0.75714(12) 0.54248(8) 0.0196(3) Uani 1 1 d . . . . .
H63 H 0.534001 0.735967 0.593040 0.024 Uiso 1 1 calc R U . . .
C16 C 0.43103(11) 0.64989(10) 0.16917(7) 0.0126(2) Uani 1 1 d . . . . .
C95 C 0.11498(11) 1.36263(12) 0.21706(8) 0.0162(3) Uani 1 1 d . . . . .
C64 C 0.65064(12) 0.71352(12) 0.50772(8) 0.0188(3) Uani 1 1 d . . . . .
H64 H 0.694101 0.662065 0.533583 0.023 Uiso 1 1 calc R U . . .
C17 C 0.37243(12) 0.69557(11) 0.10008(8) 0.0155(3) Uani 1 1 d . . . . .
H17A H 0.410266 0.668862 0.053200 0.019 Uiso 1 1 calc R U . . .
H17B H 0.298885 0.674715 0.104764 0.019 Uiso 1 1 calc R U . . .
C44 C 0.32376(14) 0.45234(14) 0.31086(9) 0.0252(3) Uani 1 1 d . . . . .
H44 H 0.338754 0.379922 0.321133 0.030 Uiso 1 1 calc R U . . .
C62 C 0.49121(12) 0.83176(12) 0.50410(8) 0.0190(3) Uani 1 1 d . . . . .
H62 H 0.425671 0.859801 0.528504 0.023 Uiso 1 1 calc R U . . .
C94 C 0.18276(13) 1.41737(12) 0.16720(9) 0.0206(3) Uani 1 1 d . . . . .
C92 C 0.29207(12) 1.26030(13) 0.14649(9) 0.0216(3) Uani 1 1 d . . . . .
C72 C -0.02490(12) 0.98895(12) 0.12905(8) 0.0179(3) Uani 1 1 d . . . . .
C73 C -0.08126(12) 1.05501(13) 0.08120(8) 0.0194(3) Uani 1 1 d . . . . .
C19 C 0.40759(13) 0.85867(12) 0.01880(8) 0.0211(3) Uani 1 1 d . . . . .
H19A H 0.359814 0.840660 -0.017084 0.032 Uiso 1 1 calc R U . . .
H19B H 0.480112 0.828476 0.004384 0.032 Uiso 1 1 calc R U . . .
H19C H 0.406862 0.934270 0.018621 0.032 Uiso 1 1 calc R U . . .
C103 C 0.16031(13) 0.94792(12) 0.45436(9) 0.0220(3) Uani 1 1 d . . . . .
C93 C 0.27189(13) 1.36583(14) 0.13148(8) 0.0228(3) Uani 1 1 d . . . . .
C80 C -0.05095(11) 1.25091(10) 0.33263(7) 0.0126(2) Uani 1 1 d . . . . .
C81 C -0.16051(11) 1.25032(11) 0.33347(7) 0.0131(2) Uani 1 1 d . . . . .
C65 C 0.68068(11) 0.74707(11) 0.43402(8) 0.0139(2) Uani 1 1 d . . . . .
C74 C -0.09917(11) 1.15861(13) 0.09560(8) 0.0186(3) Uani 1 1 d . . . . .
C53 C 0.93989(12) 0.62555(13) 0.33694(10) 0.0238(3) Uani 1 1 d . . . . .
H53 H 0.999253 0.576495 0.344033 0.029 Uiso 1 1 calc R U . . .
C13 C 0.48279(11) 0.92760(10) 0.17008(7) 0.0127(2) Uani 1 1 d . . . . .
H13 H 0.457198 0.991114 0.145811 0.015 Uiso 1 1 calc R U . . .
C90 C 0.12952(11) 1.25607(11) 0.23334(8) 0.0146(3) Uani 1 1 d . . . . .
C54 C 0.85951(12) 0.63885(12) 0.39457(9) 0.0208(3) Uani 1 1 d . . . . .
H54 H 0.863006 0.599513 0.441041 0.025 Uiso 1 1 calc R U . . .
C85 C -0.02121(11) 1.30872(11) 0.38876(8) 0.0136(2) Uani 1 1 d . . . . .
C15 C 0.59491(10) 0.83195(10) 0.25790(7) 0.0107(2) Uani 1 1 d . . . . .
C60 C 0.61787(10) 0.82429(10) 0.39584(7) 0.0120(2) Uani 1 1 d . . . . .
C11 C 0.48662(10) 0.74114(10) 0.18922(7) 0.0107(2) Uani 1 1 d . . . . .
C91 C 0.22098(12) 1.20857(12) 0.19551(8) 0.0174(3) Uani 1 1 d . . . . .
C105 C 0.18833(11) 1.09744(11) 0.37197(8) 0.0156(3) Uani 1 1 d . . . . .
C12 C 0.44791(10) 0.83372(10) 0.15356(7) 0.0115(2) Uani 1 1 d . . . . .
C101 C 0.02992(11) 1.01964(11) 0.37446(8) 0.0158(3) Uani 1 1 d . . . . .
C75 C -0.06095(11) 1.19305(12) 0.15823(8) 0.0162(3) Uani 1 1 d . . . . .
C18 C 0.37015(11) 0.81594(11) 0.09754(7) 0.0126(2) Uani 1 1 d . . . . .
C41 C 0.27866(12) 0.66731(13) 0.28004(8) 0.0204(3) Uani 1 1 d . . . . .
H41 H 0.263758 0.739838 0.270218 0.024 Uiso 1 1 calc R U . . .
C30 C 0.50588(12) 0.55311(11) 0.15419(8) 0.0152(3) Uani 1 1 d . . . . .
C100 C 0.09144(11) 1.09723(11) 0.34202(8) 0.0138(2) Uani 1 1 d . . . . .
C24 C 0.66161(13) 1.07291(12) 0.17793(8) 0.0207(3) Uani 1 1 d . . . . .
H24A H 0.708648 1.023050 0.148375 0.031 Uiso 1 1 calc R U . . .
H24B H 0.703331 1.125984 0.193669 0.031 Uiso 1 1 calc R U . . .
H24C H 0.606563 1.105893 0.147227 0.031 Uiso 1 1 calc R U . . .
C35 C 0.47730(12) 0.46911(12) 0.20322(9) 0.0189(3) Uani 1 1 d . . . . .
C33 C 0.61373(15) 0.35844(13) 0.13860(11) 0.0304(4) Uani 1 1 d . . . . .
H33 H 0.651036 0.291929 0.132542 0.037 Uiso 1 1 calc R U . . .
C21 C 0.66937(10) 0.84781(10) 0.31629(7) 0.0115(2) Uani 1 1 d . . . . .
C45 C 0.38349(12) 0.50535(12) 0.25351(8) 0.0183(3) Uani 1 1 d . . . . .
C71 C 0.01280(11) 1.02687(12) 0.19107(8) 0.0157(3) Uani 1 1 d . . . . .
C20 C 0.25848(12) 0.86712(13) 0.12035(9) 0.0216(3) Uani 1 1 d . . . . .
H20A H 0.261167 0.942205 0.121548 0.032 Uiso 1 1 calc R U . . .
H20B H 0.232885 0.839012 0.170289 0.032 Uiso 1 1 calc R U . . .
H20C H 0.209951 0.852886 0.083791 0.032 Uiso 1 1 calc R U . . .
C14 C 0.55626(10) 0.92561(10) 0.22321(7) 0.0110(2) Uani 1 1 d . . . . .
C50 C 0.76734(11) 0.76927(11) 0.31375(8) 0.0142(2) Uani 1 1 d . . . . .
C70 C -0.00483(11) 1.13011(11) 0.20967(8) 0.0143(2) Uani 1 1 d . . . . .
C31 C 0.58832(13) 0.53966(12) 0.09742(9) 0.0202(3) Uani 1 1 d . . . . .
H31 H 0.607792 0.596484 0.064441 0.024 Uiso 1 1 calc R U . . .
C22 C 0.69397(11) 0.96299(11) 0.29821(8) 0.0156(3) Uani 1 1 d . . . . .
H22A H 0.691006 0.999417 0.345335 0.019 Uiso 1 1 calc R U . . .
H22B H 0.766196 0.965535 0.271782 0.019 Uiso 1 1 calc R U . . .
C25 C 0.52876(13) 1.09379(11) 0.28958(8) 0.0186(3) Uani 1 1 d . . . . .
H25A H 0.566007 1.150529 0.304850 0.028 Uiso 1 1 calc R U . . .
H25B H 0.494566 1.058363 0.334257 0.028 Uiso 1 1 calc R U . . .
H25C H 0.474520 1.121863 0.256532 0.028 Uiso 1 1 calc R U . . .
C52 C 0.93524(12) 0.68301(14) 0.26853(10) 0.0254(3) Uani 1 1 d . . . . .
H52 H 0.991629 0.672804 0.229847 0.030 Uiso 1 1 calc R U . . .
C51 C 0.84900(12) 0.75515(13) 0.25618(9) 0.0211(3) Uani 1 1 d . . . . .
H51 H 0.845944 0.793929 0.209459 0.025 Uiso 1 1 calc R U . . .
C23 C 0.60900(11) 1.01637(10) 0.24742(8) 0.0133(2) Uani 1 1 d . . . . .
C2 C 0.54502(13) 0.54344(13) 0.38995(9) 0.0219(3) Uani 1 1 d . . . . .
H2A H 0.588069 0.547593 0.431952 0.033 Uiso 1 1 calc R U . . .
H2B H 0.529847 0.471428 0.386291 0.033 Uiso 1 1 calc R U . . .
H2C H 0.477952 0.587278 0.398447 0.033 Uiso 1 1 calc R U . . .
C32 C 0.64194(14) 0.44141(13) 0.08968(10) 0.0269(3) Uani 1 1 d . . . . .
H32 H 0.698041 0.430909 0.050835 0.032 Uiso 1 1 calc R U . . .
C1 C 0.76382(12) 0.50535(12) 0.24031(9) 0.0212(3) Uani 1 1 d . . . . .
H1A H 0.743136 0.437369 0.229707 0.032 Uiso 1 1 calc R U . . .
H1B H 0.819004 0.496195 0.275381 0.032 Uiso 1 1 calc R U . . .
H1C H 0.791570 0.540628 0.193414 0.032 Uiso 1 1 calc R U . . .
B1 B 0.04178(12) 1.18343(12) 0.27995(9) 0.0130(3) Uani 1 1 d . . . . .
C34 C 0.53241(15) 0.37103(12) 0.19586(11) 0.0274(3) Uani 1 1 d . . . . .
H34 H 0.514453 0.314271 0.229414 0.033 Uiso 1 1 calc R U . . .
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
_geom_angle_publ_flag
C2 Sn1 C10 114.15(6) . . ?
C1 Sn1 C10 124.91(6) . . ?
C1 Sn1 C2 120.86(6) . . ?
F83 C83 C82 120.98(13) . . ?
F83 C83 C84 120.51(12) . . ?
C82 C83 C84 118.50(13) . . ?
C42 C43 H43 119.5 . . ?
C44 C43 H43 119.5 . . ?
C44 C43 C42 121.05(15) . . ?
C54 C55 C65 130.82(14) . . ?
C54 C55 C50 120.65(14) . . ?
C50 C55 C65 108.44(12) . . ?
F82 C82 C83 119.95(12) . . ?
F82 C82 C81 120.16(12) . . ?
C83 C82 C81 119.89(13) . . ?
F104 C104 C103 119.54(14) . . ?
F104 C104 C105 120.56(14) . . ?
C103 C104 C105 119.89(14) . . ?
C62 C61 H61 120.5 . . ?
C60 C61 H61 120.5 . . ?
C60 C61 C62 118.94(13) . . ?
F84 C84 C83 119.40(12) . . ?
F84 C84 C85 121.11(13) . . ?
C85 C84 C83 119.49(12) . . ?
C15 C10 Sn1 121.02(9) . . ?
C15 C10 C11 116.99(12) . . ?
C11 C10 Sn1 121.98(10) . . ?
C43 C42 H42 119.6 . . ?
C41 C42 C43 120.78(16) . . ?
C41 C42 H42 119.6 . . ?
C41 C40 C16 128.74(13) . . ?
C41 C40 C45 120.36(14) . . ?
C45 C40 C16 110.87(13) . . ?
F102 C102 C103 119.78(14) . . ?
F102 C102 C101 121.29(14) . . ?
C101 C102 C103 118.93(14) . . ?
C64 C63 H63 119.6 . . ?
C64 C63 C62 120.79(14) . . ?
C62 C63 H63 119.6 . . ?
C40 C16 C17 114.94(11) . . ?
C11 C16 C40 110.65(11) . . ?
C11 C16 C17 102.40(11) . . ?
C11 C16 C30 113.72(11) . . ?
C30 C16 C40 101.25(11) . . ?
C30 C16 C17 114.32(11) . . ?
F95 C95 C94 114.78(13) . . ?
F95 C95 C90 121.04(13) . . ?
C94 C95 C90 124.17(14) . . ?
C63 C64 H64 120.9 . . ?
C63 C64 C65 118.24(13) . . ?
C65 C64 H64 120.9 . . ?
C16 C17 H17A 110.0 . . ?
C16 C17 H17B 110.0 . . ?
H17A C17 H17B 108.4 . . ?
C18 C17 C16 108.39(10) . . ?
C18 C17 H17A 110.0 . . ?
C18 C17 H17B 110.0 . . ?
C43 C44 H44 120.9 . . ?
C43 C44 C45 118.19(16) . . ?
C45 C44 H44 120.9 . . ?
C61 C62 C63 120.77(14) . . ?
C61 C62 H62 119.6 . . ?
C63 C62 H62 119.6 . . ?
F94 C94 C95 120.47(15) . . ?
F94 C94 C93 119.96(14) . . ?
C93 C94 C95 119.56(15) . . ?
F92 C92 C93 120.14(14) . . ?
F92 C92 C91 120.56(15) . . ?
C93 C92 C91 119.29(14) . . ?
F74 C72 C73 119.73(13) . . ?
F74 C72 C71 120.33(14) . . ?
C73 C72 C71 119.95(14) . . ?
F73 C73 C72 120.22(14) . . ?
F73 C73 C74 120.68(14) . . ?
C72 C73 C74 119.09(13) . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
F103 C103 C104 120.27(15) . . ?
F103 C103 C102 120.58(15) . . ?
C104 C103 C102 119.14(14) . . ?
F93 C93 C94 120.25(15) . . ?
F93 C93 C92 120.67(15) . . ?
C94 C93 C92 119.08(14) . . ?
C81 C80 C85 112.98(12) . . ?
C81 C80 B1 127.31(12) . . ?
C85 C80 B1 119.40(12) . . ?
F81 C81 C82 114.38(12) . . ?
F81 C81 C80 121.32(12) . . ?
C82 C81 C80 124.30(12) . . ?
C64 C65 C55 130.01(13) . . ?
C64 C65 C60 121.26(13) . . ?
C60 C65 C55 108.70(12) . . ?
F72 C74 C73 120.02(13) . . ?
F72 C74 C75 120.83(14) . . ?
C73 C74 C75 119.14(14) . . ?
C54 C53 H53 119.5 . . ?
C54 C53 C52 121.07(14) . . ?
C52 C53 H53 119.5 . . ?
C12 C13 H13 120.9 . . ?
C14 C13 H13 120.9 . . ?
C14 C13 C12 118.15(12) . . ?
C95 C90 C91 113.45(13) . . ?
C95 C90 B1 126.31(13) . . ?
C91 C90 B1 119.44(13) . . ?
C55 C54 H54 120.8 . . ?
C53 C54 C55 118.48(15) . . ?
C53 C54 H54 120.8 . . ?
F85 C85 C84 116.02(12) . . ?
F85 C85 C80 119.19(12) . . ?
C84 C85 C80 124.78(13) . . ?
C10 C15 C21 126.26(12) . . ?
C10 C15 C14 121.60(12) . . ?
C14 C15 C21 112.10(11) . . ?
C61 C60 C65 119.95(13) . . ?
C61 C60 C21 129.24(12) . . ?
C65 C60 C21 110.78(12) . . ?
C10 C11 C16 125.82(12) . . ?
C12 C11 C10 122.13(12) . . ?
C12 C11 C16 111.95(11) . . ?
F91 C91 C92 115.85(13) . . ?
F91 C91 C90 119.71(13) . . ?
C92 C91 C90 124.42(15) . . ?
F105 C105 C104 115.30(13) . . ?
F105 C105 C100 121.10(13) . . ?
C104 C105 C100 123.60(14) . . ?
C13 C12 C18 127.87(12) . . ?
C11 C12 C13 120.30(12) . . ?
C11 C12 C18 111.82(11) . . ?
F101 C101 C102 116.08(13) . . ?
F101 C101 C100 119.21(13) . . ?
C102 C101 C100 124.71(14) . . ?
F71 C75 C74 115.72(13) . . ?
F71 C75 C70 119.52(12) . . ?
C74 C75 C70 124.75(14) . . ?
C19 C18 C17 110.75(11) . . ?
C19 C18 C20 108.74(12) . . ?
C12 C18 C17 102.98(10) . . ?
C12 C18 C19 111.00(11) . . ?
C12 C18 C20 111.49(11) . . ?
C20 C18 C17 111.83(12) . . ?
C42 C41 H41 120.7 . . ?
C40 C41 C42 118.65(16) . . ?
C40 C41 H41 120.7 . . ?
C35 C30 C16 111.21(13) . . ?
C31 C30 C16 128.03(13) . . ?
C31 C30 C35 120.59(14) . . ?
C105 C100 C101 113.61(13) . . ?
C105 C100 B1 126.53(12) . . ?
C101 C100 B1 119.63(12) . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
C30 C35 C45 108.08(13) . . ?
C34 C35 C30 120.29(15) . . ?
C34 C35 C45 131.54(15) . . ?
C32 C33 H33 119.3 . . ?
C34 C33 H33 119.3 . . ?
C34 C33 C32 121.31(16) . . ?
C15 C21 C60 111.11(11) . . ?
C15 C21 C50 112.96(11) . . ?
C15 C21 C22 102.40(10) . . ?
C60 C21 C22 115.05(11) . . ?
C50 C21 C60 101.11(11) . . ?
C50 C21 C22 114.66(11) . . ?
C40 C45 C35 108.45(13) . . ?
C44 C45 C40 120.78(15) . . ?
C44 C45 C35 130.77(15) . . ?
F75 C71 C72 114.73(13) . . ?
F75 C71 C70 121.56(12) . . ?
C72 C71 C70 123.71(14) . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C13 C14 C15 120.74(12) . . ?
C13 C14 C23 127.52(12) . . ?
C15 C14 C23 111.63(11) . . ?
C55 C50 C21 110.90(12) . . ?
C51 C50 C55 120.25(13) . . ?
C51 C50 C21 128.70(13) . . ?
C75 C70 B1 119.39(12) . . ?
C71 C70 C75 113.33(13) . . ?
C71 C70 B1 127.06(13) . . ?
C30 C31 H31 120.6 . . ?
C30 C31 C32 118.87(15) . . ?
C32 C31 H31 120.6 . . ?
C21 C22 H22A 110.1 . . ?
C21 C22 H22B 110.1 . . ?
H22A C22 H22B 108.4 . . ?
C23 C22 C21 108.15(10) . . ?
C23 C22 H22A 110.1 . . ?
C23 C22 H22B 110.1 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
C53 C52 H52 119.6 . . ?
C51 C52 C53 120.89(15) . . ?
C51 C52 H52 119.6 . . ?
C50 C51 C52 118.67(15) . . ?
C50 C51 H51 120.7 . . ?
C52 C51 H51 120.7 . . ?
C24 C23 C22 111.19(12) . . ?
C24 C23 C25 108.78(12) . . ?
C14 C23 C24 109.24(11) . . ?
C14 C23 C22 103.10(11) . . ?
C14 C23 C25 112.00(11) . . ?
C25 C23 C22 112.44(11) . . ?
Sn1 C2 H2A 109.5 . . ?
Sn1 C2 H2B 109.5 . . ?
Sn1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C33 C32 H32 119.8 . . ?
C31 C32 C33 120.39(17) . . ?
C31 C32 H32 119.8 . . ?
Sn1 C1 H1A 109.5 . . ?
Sn1 C1 H1B 109.5 . . ?
Sn1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C80 B1 C90 113.03(11) . . ?
C80 B1 C70 113.51(11) . . ?
C90 B1 C70 100.90(11) . . ?
C100 B1 C80 101.97(11) . . ?
C100 B1 C90 114.77(11) . . ?
C100 B1 C70 113.20(11) . . ?
C35 C34 H34 120.7 . . ?
C33 C34 C35 118.55(16) . . ?
C33 C34 H34 120.7 . . ?
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 C10 2.1219(13) . ?
Sn1 C2 2.1204(16) . ?
Sn1 C1 2.1089(15) . ?
F95 C95 1.3533(17) . ?
F71 C75 1.3556(17) . ?
F85 C85 1.3519(15) . ?
F74 C72 1.3504(17) . ?
F105 C105 1.3510(17) . ?
F104 C104 1.3450(17) . ?
F84 C84 1.3446(15) . ?
F75 C71 1.3498(17) . ?
F93 C93 1.3428(17) . ?
F83 C83 1.3402(16) . ?
F72 C74 1.3478(18) . ?
F73 C73 1.3432(16) . ?
F101 C101 1.3535(16) . ?
F81 C81 1.3526(15) . ?
F91 C91 1.3535(18) . ?
F92 C92 1.3487(18) . ?
F94 C94 1.3446(19) . ?
F102 C102 1.3451(18) . ?
F82 C82 1.3441(16) . ?
F103 C103 1.3423(18) . ?
C83 C82 1.3772(19) . ?
C83 C84 1.382(2) . ?
C43 H43 0.9500 . ?
C43 C42 1.394(3) . ?
C43 C44 1.386(3) . ?
C55 C65 1.466(2) . ?
C55 C54 1.401(2) . ?
C55 C50 1.408(2) . ?
C82 C81 1.3853(19) . ?
C104 C103 1.377(2) . ?
C104 C105 1.386(2) . ?
C61 H61 0.9500 . ?
C61 C62 1.391(2) . ?
C61 C60 1.3847(19) . ?
C84 C85 1.378(2) . ?
C10 C15 1.3908(18) . ?
C10 C11 1.3930(18) . ?
C42 H42 0.9500 . ?
C42 C41 1.391(2) . ?
C40 C16 1.5286(19) . ?
C40 C41 1.390(2) . ?
C40 C45 1.402(2) . ?
C102 C103 1.381(2) . ?
C102 C101 1.378(2) . ?
C63 H63 0.9500 . ?
C63 C64 1.387(2) . ?
C63 C62 1.395(2) . ?
C16 C17 1.5610(19) . ?
C16 C11 1.5159(18) . ?
C16 C30 1.520(2) . ?
C95 C94 1.386(2) . ?
C95 C90 1.393(2) . ?
C64 H64 0.9500 . ?
C64 C65 1.390(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.5572(19) . ?
C44 H44 0.9500 . ?
C44 C45 1.398(2) . ?
C62 H62 0.9500 . ?
C94 C93 1.377(2) . ?
C92 C93 1.382(2) . ?
C92 C91 1.384(2) . ?
C72 C73 1.374(2) . ?
C72 C71 1.3890(19) . ?
C73 C74 1.378(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C18 1.528(2) . ?
C80 C81 1.3882(19) . ?
C80 C85 1.3952(18) . ?
C80 B1 1.650(2) . ?
C65 C60 1.4033(19) . ?
C74 C75 1.382(2) . ?
C53 H53 0.9500 . ?
C53 C54 1.382(2) . ?
C53 C52 1.395(3) . ?
C13 H13 0.9500 . ?
C13 C12 1.3951(18) . ?
C13 C14 1.3942(18) . ?
C90 C91 1.393(2) . ?
C90 B1 1.654(2) . ?
C54 H54 0.9500 . ?
C15 C21 1.5139(17) . ?
C15 C14 1.3960(18) . ?
C60 C21 1.5311(19) . ?
C11 C12 1.3925(18) . ?
C105 C100 1.3890(19) . ?
C12 C18 1.5185(18) . ?
C101 C100 1.395(2) . ?
C75 C70 1.393(2) . ?
C18 C20 1.532(2) . ?
C41 H41 0.9500 . ?
C30 C35 1.406(2) . ?
C30 C31 1.389(2) . ?
C100 B1 1.650(2) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24 C23 1.5301(19) . ?
C35 C45 1.476(2) . ?
C35 C34 1.398(2) . ?
C33 H33 0.9500 . ?
C33 C32 1.394(3) . ?
C33 C34 1.385(3) . ?
C21 C50 1.5265(19) . ?
C21 C22 1.5631(19) . ?
C71 C70 1.393(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C14 C23 1.5172(18) . ?
C50 C51 1.393(2) . ?
C70 B1 1.660(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.393(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.5607(19) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 C23 1.536(2) . ?
C52 H52 0.9500 . ?
C52 C51 1.393(2) . ?
C51 H51 0.9500 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C32 H32 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C34 H34 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sn1 C10 C15 C21 -6.32(18) . . . . ?
Sn1 C10 C15 C14 176.09(10) . . . . ?
Sn1 C10 C11 C16 8.68(18) . . . . ?
Sn1 C10 C11 C12 -175.47(10) . . . . ?
F95 C95 C94 F94 -0.3(2) . . . . ?
F95 C95 C94 C93 179.71(13) . . . . ?
F95 C95 C90 C91 -179.77(12) . . . . ?
F95 C95 C90 B1 10.7(2) . . . . ?
F71 C75 C70 C71 -179.41(12) . . . . ?
F71 C75 C70 B1 -4.40(19) . . . . ?
F74 C72 C73 F73 0.9(2) . . . . ?
F74 C72 C73 C74 -179.94(13) . . . . ?
F74 C72 C71 F75 1.44(19) . . . . ?
F74 C72 C71 C70 -178.46(13) . . . . ?
F105 C105 C100 C101 -177.75(12) . . . . ?
F105 C105 C100 B1 -3.4(2) . . . . ?
F104 C104 C103 F103 -1.1(2) . . . . ?
F104 C104 C103 C102 178.18(14) . . . . ?
F104 C104 C105 F105 0.6(2) . . . . ?
F104 C104 C105 C100 -179.22(13) . . . . ?
F84 C84 C85 F85 -0.5(2) . . . . ?
F84 C84 C85 C80 179.61(13) . . . . ?
F75 C71 C70 C75 177.84(12) . . . . ?
F75 C71 C70 B1 3.3(2) . . . . ?
F83 C83 C82 F82 0.4(2) . . . . ?
F83 C83 C82 C81 -179.13(13) . . . . ?
F83 C83 C84 F84 0.4(2) . . . . ?
F83 C83 C84 C85 -179.51(13) . . . . ?
F72 C74 C75 F71 -0.6(2) . . . . ?
F72 C74 C75 C70 178.23(13) . . . . ?
F73 C73 C74 F72 -0.2(2) . . . . ?
F73 C73 C74 C75 178.46(13) . . . . ?
F101 C101 C100 C105 176.81(12) . . . . ?
F101 C101 C100 B1 2.04(19) . . . . ?
F92 C92 C93 F93 1.1(2) . . . . ?
F92 C92 C93 C94 -179.36(14) . . . . ?
F92 C92 C91 F91 -2.4(2) . . . . ?
F92 C92 C91 C90 179.34(14) . . . . ?
F94 C94 C93 F93 -0.8(2) . . . . ?
F94 C94 C93 C92 179.68(14) . . . . ?
F102 C102 C103 F103 -0.8(2) . . . . ?
F102 C102 C103 C104 179.88(14) . . . . ?
F102 C102 C101 F101 2.4(2) . . . . ?
F102 C102 C101 C100 -176.73(14) . . . . ?
F82 C82 C81 F81 -2.01(19) . . . . ?
F82 C82 C81 C80 178.01(13) . . . . ?
C83 C82 C81 F81 177.54(12) . . . . ?
C83 C82 C81 C80 -2.4(2) . . . . ?
C83 C84 C85 F85 179.37(12) . . . . ?
C83 C84 C85 C80 -0.5(2) . . . . ?
C43 C42 C41 C40 -0.8(2) . . . . ?
C43 C44 C45 C40 -2.7(2) . . . . ?
C43 C44 C45 C35 176.37(15) . . . . ?
C55 C65 C60 C61 175.61(12) . . . . ?
C55 C65 C60 C21 -2.54(15) . . . . ?
C55 C50 C51 C52 0.2(2) . . . . ?
C82 C83 C84 F84 -179.27(13) . . . . ?
C82 C83 C84 C85 0.8(2) . . . . ?
C104 C105 C100 C101 2.1(2) . . . . ?
C104 C105 C100 B1 176.44(13) . . . . ?
C61 C60 C21 C15 -55.21(18) . . . . ?
C61 C60 C21 C50 -175.33(14) . . . . ?
C61 C60 C21 C22 60.54(18) . . . . ?
C84 C83 C82 F82 -179.91(13) . . . . ?
C84 C83 C82 C81 0.5(2) . . . . ?
C10 C15 C21 C60 -68.42(17) . . . . ?
C10 C15 C21 C50 44.40(18) . . . . ?
C10 C15 C21 C22 168.25(13) . . . . ?
C10 C15 C14 C13 0.7(2) . . . . ?
C10 C15 C14 C23 -175.79(12) . . . . ?
C10 C11 C12 C13 -1.9(2) . . . . ?
C10 C11 C12 C18 176.94(12) . . . . ?
C42 C43 C44 C45 -1.3(2) . . . . ?
C40 C16 C17 C18 104.33(13) . . . . ?
C40 C16 C11 C10 67.08(17) . . . . ?
C40 C16 C11 C12 -109.14(13) . . . . ?
C40 C16 C30 C35 2.62(14) . . . . ?
C40 C16 C30 C31 177.81(14) . . . . ?
C102 C101 C100 C105 -4.1(2) . . . . ?
C102 C101 C100 B1 -178.91(14) . . . . ?
C63 C64 C65 C55 -176.69(14) . . . . ?
C63 C64 C65 C60 1.1(2) . . . . ?
C16 C40 C41 C42 179.18(13) . . . . ?
C16 C40 C45 C44 -176.95(13) . . . . ?
C16 C40 C45 C35 3.76(15) . . . . ?
C16 C17 C18 C19 130.97(12) . . . . ?
C16 C17 C18 C12 12.24(14) . . . . ?
C16 C17 C18 C20 -107.58(13) . . . . ?
C16 C11 C12 C13 174.44(12) . . . . ?
C16 C11 C12 C18 -6.68(16) . . . . ?
C16 C30 C35 C45 -0.58(16) . . . . ?
C16 C30 C35 C34 176.27(13) . . . . ?
C16 C30 C31 C32 -174.53(14) . . . . ?
C95 C94 C93 F93 179.24(13) . . . . ?
C95 C94 C93 C92 -0.3(2) . . . . ?
C95 C90 C91 F91 -177.93(12) . . . . ?
C95 C90 C91 C92 0.3(2) . . . . ?
C95 C90 B1 C80 -20.53(19) . . . . ?
C95 C90 B1 C100 -136.92(14) . . . . ?
C95 C90 B1 C70 101.02(15) . . . . ?
C64 C63 C62 C61 -1.2(2) . . . . ?
C64 C65 C60 C61 -2.6(2) . . . . ?
C64 C65 C60 C21 179.24(13) . . . . ?
C17 C16 C11 C10 -169.95(13) . . . . ?
C17 C16 C11 C12 13.83(14) . . . . ?
C17 C16 C30 C35 -121.56(13) . . . . ?
C17 C16 C30 C31 53.64(19) . . . . ?
C44 C43 C42 C41 3.1(2) . . . . ?
C62 C61 C60 C65 2.1(2) . . . . ?
C62 C61 C60 C21 179.91(13) . . . . ?
C62 C63 C64 C65 0.8(2) . . . . ?
C94 C95 C90 C91 1.2(2) . . . . ?
C94 C95 C90 B1 -168.39(13) . . . . ?
C72 C73 C74 F72 -179.32(13) . . . . ?
C72 C73 C74 C75 -0.7(2) . . . . ?
C72 C71 C70 C75 -2.3(2) . . . . ?
C72 C71 C70 B1 -176.81(13) . . . . ?
C73 C72 C71 F75 -178.73(13) . . . . ?
C73 C72 C71 C70 1.4(2) . . . . ?
C73 C74 C75 F71 -179.23(13) . . . . ?
C73 C74 C75 C70 -0.4(2) . . . . ?
C103 C104 C105 F105 -179.46(13) . . . . ?
C103 C104 C105 C100 0.7(2) . . . . ?
C103 C102 C101 F101 -177.62(13) . . . . ?
C103 C102 C101 C100 3.3(2) . . . . ?
C93 C92 C91 F91 176.61(13) . . . . ?
C93 C92 C91 C90 -1.6(2) . . . . ?
C81 C80 C85 F85 178.98(12) . . . . ?
C81 C80 C85 C84 -1.2(2) . . . . ?
C81 C80 B1 C90 127.74(14) . . . . ?
C81 C80 B1 C100 -108.51(15) . . . . ?
C81 C80 B1 C70 13.6(2) . . . . ?
C65 C55 C54 C53 -175.59(15) . . . . ?
C65 C55 C50 C21 0.38(16) . . . . ?
C65 C55 C50 C51 176.29(13) . . . . ?
C65 C60 C21 C15 122.72(12) . . . . ?
C65 C60 C21 C50 2.60(14) . . . . ?
C65 C60 C21 C22 -121.53(13) . . . . ?
C74 C75 C70 C71 1.8(2) . . . . ?
C74 C75 C70 B1 176.79(13) . . . . ?
C53 C52 C51 C50 0.3(2) . . . . ?
C13 C12 C18 C17 175.07(13) . . . . ?
C13 C12 C18 C19 56.52(18) . . . . ?
C13 C12 C18 C20 -64.88(18) . . . . ?
C13 C14 C23 C24 -53.52(19) . . . . ?
C13 C14 C23 C22 -171.83(13) . . . . ?
C13 C14 C23 C25 67.06(18) . . . . ?
C90 C95 C94 F94 178.86(13) . . . . ?
C90 C95 C94 C93 -1.2(2) . . . . ?
C54 C55 C65 C64 -4.2(3) . . . . ?
C54 C55 C65 C60 177.81(15) . . . . ?
C54 C55 C50 C21 -176.51(13) . . . . ?
C54 C55 C50 C51 -0.6(2) . . . . ?
C54 C53 C52 C51 -0.4(3) . . . . ?
C85 C80 C81 F81 -177.34(12) . . . . ?
C85 C80 C81 C82 2.6(2) . . . . ?
C85 C80 B1 C90 -59.16(16) . . . . ?
C85 C80 B1 C100 64.59(15) . . . . ?
C85 C80 B1 C70 -173.31(12) . . . . ?
C15 C10 C11 C16 -172.31(12) . . . . ?
C15 C10 C11 C12 3.55(19) . . . . ?
C15 C21 C50 C55 -120.55(13) . . . . ?
C15 C21 C50 C51 63.98(19) . . . . ?
C15 C21 C22 C23 16.21(14) . . . . ?
C15 C14 C23 C24 122.71(13) . . . . ?
C15 C14 C23 C22 4.41(15) . . . . ?
C15 C14 C23 C25 -116.71(13) . . . . ?
C60 C61 C62 C63 -0.3(2) . . . . ?
C60 C21 C50 C55 -1.76(14) . . . . ?
C60 C21 C50 C51 -177.23(14) . . . . ?
C60 C21 C22 C23 -104.43(13) . . . . ?
C11 C10 C15 C21 174.66(12) . . . . ?
C11 C10 C15 C14 -2.94(19) . . . . ?
C11 C16 C17 C18 -15.70(14) . . . . ?
C11 C16 C30 C35 121.31(13) . . . . ?
C11 C16 C30 C31 -63.49(18) . . . . ?
C11 C12 C18 C17 -3.70(15) . . . . ?
C11 C12 C18 C19 -122.25(13) . . . . ?
C11 C12 C18 C20 116.35(13) . . . . ?
C91 C92 C93 F93 -177.92(14) . . . . ?
C91 C92 C93 C94 1.6(2) . . . . ?
C91 C90 B1 C80 170.48(12) . . . . ?
C91 C90 B1 C100 54.09(17) . . . . ?
C91 C90 B1 C70 -67.97(15) . . . . ?
C105 C104 C103 F103 178.99(14) . . . . ?
C105 C104 C103 C102 -1.7(2) . . . . ?
C105 C100 B1 C80 -104.89(15) . . . . ?
C105 C100 B1 C90 17.7(2) . . . . ?
C105 C100 B1 C70 132.80(14) . . . . ?
C12 C13 C14 C15 1.0(2) . . . . ?
C12 C13 C14 C23 176.92(13) . . . . ?
C101 C102 C103 F103 179.13(14) . . . . ?
C101 C102 C103 C104 -0.2(2) . . . . ?
C101 C100 B1 C80 69.15(15) . . . . ?
C101 C100 B1 C90 -168.28(12) . . . . ?
C101 C100 B1 C70 -53.16(17) . . . . ?
C75 C70 B1 C80 56.42(17) . . . . ?
C75 C70 B1 C90 -64.80(15) . . . . ?
C75 C70 B1 C100 172.05(12) . . . . ?
C41 C40 C16 C17 -62.33(18) . . . . ?
C41 C40 C16 C11 53.03(19) . . . . ?
C41 C40 C16 C30 173.91(14) . . . . ?
C41 C40 C45 C44 5.1(2) . . . . ?
C41 C40 C45 C35 -174.24(13) . . . . ?
C30 C16 C17 C18 -139.17(12) . . . . ?
C30 C16 C11 C10 -46.08(18) . . . . ?
C30 C16 C11 C12 137.70(12) . . . . ?
C30 C35 C45 C40 -1.98(16) . . . . ?
C30 C35 C45 C44 178.83(15) . . . . ?
C30 C35 C34 C33 -1.3(2) . . . . ?
C30 C31 C32 C33 -0.6(2) . . . . ?
C35 C30 C31 C32 0.3(2) . . . . ?
C21 C15 C14 C13 -177.17(12) . . . . ?
C21 C15 C14 C23 6.30(16) . . . . ?
C21 C50 C51 C52 175.31(14) . . . . ?
C21 C22 C23 C24 -129.90(12) . . . . ?
C21 C22 C23 C14 -12.97(14) . . . . ?
C21 C22 C23 C25 107.84(13) . . . . ?
C45 C40 C16 C17 119.88(13) . . . . ?
C45 C40 C16 C11 -124.76(12) . . . . ?
C45 C40 C16 C30 -3.87(14) . . . . ?
C45 C40 C41 C42 -3.2(2) . . . . ?
C45 C35 C34 C33 174.73(15) . . . . ?
C71 C72 C73 F73 -178.93(13) . . . . ?
C71 C72 C73 C74 0.2(2) . . . . ?
C71 C70 B1 C80 -129.33(14) . . . . ?
C71 C70 B1 C90 109.45(15) . . . . ?
C71 C70 B1 C100 -13.70(19) . . . . ?
C14 C13 C12 C11 -0.4(2) . . . . ?
C14 C13 C12 C18 -179.09(13) . . . . ?
C14 C15 C21 C60 109.37(13) . . . . ?
C14 C15 C21 C50 -137.81(12) . . . . ?
C14 C15 C21 C22 -13.96(14) . . . . ?
C50 C55 C65 C64 179.35(15) . . . . ?
C50 C55 C65 C60 1.34(16) . . . . ?
C50 C55 C54 C53 0.5(2) . . . . ?
C50 C21 C22 C23 138.92(12) . . . . ?
C31 C30 C35 C45 -176.18(13) . . . . ?
C31 C30 C35 C34 0.7(2) . . . . ?
C22 C21 C50 C55 122.64(13) . . . . ?
C22 C21 C50 C51 -52.83(19) . . . . ?
C52 C53 C54 C55 0.0(2) . . . . ?
C32 C33 C34 C35 1.0(3) . . . . ?
B1 C80 C81 F81 -3.9(2) . . . . ?
B1 C80 C81 C82 176.11(13) . . . . ?
B1 C80 C85 F85 4.94(19) . . . . ?
B1 C80 C85 C84 -175.22(13) . . . . ?
B1 C90 C91 F91 -7.59(19) . . . . ?
B1 C90 C91 C92 170.60(13) . . . . ?
C34 C35 C45 C40 -178.34(16) . . . . ?
C34 C35 C45 C44 2.5(3) . . . . ?
C34 C33 C32 C31 -0.1(3) . . . . ?
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 0.500 0.000 292.3 80.1 '2 CH2Cl2'
2 0.325 0.855 0.337 24.2 2.3 ?
3 0.675 0.145 0.663 24.2 2.3 ?
