#------------------------------------------------------------------------------
#$Date: 2023-08-02 00:58:50 +0300 (Wed, 02 Aug 2023) $
#$Revision: 285406 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/19/7131960.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_7131960
loop_
_publ_author_name
'Mandal, Dipendu'
'Qu, Zheng-wang'
'Grimme, Stefan'
'Stephan, Douglas W.'
_publ_section_title
;
 Electron-deficient cyclopropenium cations as Lewis acids in FLP chemistry
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D3CC02684A
_journal_year                    2023
_chemical_formula_moiety         'B C24 F20, C21 H15'
_chemical_formula_sum            'C45 H15 B F20'
_chemical_formula_weight         946.38
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-11-02
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-04-25 deposited with the CCDC.	2023-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.476(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3424(14)
_cell_length_b                   21.644(3)
_cell_length_c                   15.929(2)
_cell_measurement_reflns_used    9962
_cell_measurement_temperature    150.01
_cell_measurement_theta_max      26.21
_cell_measurement_theta_min      2.26
_cell_volume                     3857.1(9)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.01
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            88604
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.610
_diffrn_reflns_theta_min         1.602
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.162
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         7974
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0220P)²+2.5295P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0783
_refine_ls_wR_factor_ref         0.0915
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6126
_reflns_number_total             7974
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc02684a2.cif
_cod_data_source_block           1_CCDC6
_cod_original_cell_volume        3857.2(9)
_cod_database_code               7131960
_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.
;
_shelx_estimated_absorpt_t_max   0.968
_shelx_estimated_absorpt_t_min   0.964
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C45(H45), C50(H50), C51(H51), C53(H53), C56(H56), C57(H57), C58(H58),
 C59(H59), C60(H60), C61(H61), C62(H62), C63(H63), C64(H64), C65(H65), C66(H66)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
F1 F 0.46275(9) 0.15666(5) 0.59837(6) 0.0288(2) Uani 1 1 d . . . . .
F2 F 0.22054(9) 0.17018(5) 0.58665(6) 0.0273(2) Uani 1 1 d . . . . .
F3 F 0.21260(9) 0.38377(5) 0.63364(7) 0.0294(2) Uani 1 1 d . . . . .
F4 F 0.20006(10) 0.24126(5) 0.30630(6) 0.0341(3) Uani 1 1 d . . . . .
F5 F 0.56876(9) 0.27624(5) 0.60296(6) 0.0271(2) Uani 1 1 d . . . . .
F6 F 0.31119(9) 0.34770(5) 0.36584(6) 0.0306(2) Uani 1 1 d . . . . .
F7 F 0.36819(9) 0.38743(5) 0.79466(7) 0.0291(2) Uani 1 1 d . . . . .
F8 F 0.40620(10) 0.25760(5) 0.85332(6) 0.0318(3) Uani 1 1 d . . . . .
F9 F 0.20297(10) 0.19272(5) 0.77851(7) 0.0326(3) Uani 1 1 d . . . . .
F10 F 0.38330(9) 0.36499(5) 0.52945(6) 0.0267(2) Uani 1 1 d . . . . .
F11 F 0.55108(10) 0.46455(5) 0.82340(7) 0.0371(3) Uani 1 1 d . . . . .
F12 F 0.15345(10) 0.15305(5) 0.41932(7) 0.0369(3) Uani 1 1 d . . . . .
F13 F 0.00745(9) 0.41580(5) 0.68260(8) 0.0382(3) Uani 1 1 d . . . . .
F14 F 0.74148(10) 0.45316(5) 0.74085(8) 0.0424(3) Uani 1 1 d . . . . .
F15 F 0.00756(10) 0.22853(6) 0.83367(8) 0.0413(3) Uani 1 1 d . . . . .
F16 F 0.50980(11) 0.16286(6) 0.94330(7) 0.0418(3) Uani 1 1 d . . . . .
F17 F 0.74781(9) 0.35596(5) 0.63014(7) 0.0363(3) Uani 1 1 d . . . . .
F18 F 0.57362(11) 0.06561(5) 0.69037(8) 0.0396(3) Uani 1 1 d . . . . .
F19 F -0.09557(9) 0.33953(6) 0.78782(8) 0.0410(3) Uani 1 1 d . . . . .
F20 F 0.59439(11) 0.06483(5) 0.86296(8) 0.0443(3) Uani 1 1 d . . . . .
C21 C 0.45580(14) 0.32758(8) 0.69485(10) 0.0192(3) Uani 1 1 d . . . . .
C22 C 0.42127(14) 0.21160(8) 0.72047(11) 0.0199(3) Uani 1 1 d . . . . .
C23 C 0.16451(15) 0.34311(8) 0.68313(11) 0.0233(4) Uani 1 1 d . . . . .
C24 C 0.55860(15) 0.32335(8) 0.65759(11) 0.0210(4) Uani 1 1 d . . . . .
C25 C 0.46928(15) 0.16113(8) 0.68401(11) 0.0226(4) Uani 1 1 d . . . . .
C26 C 0.29169(15) 0.30284(8) 0.42086(11) 0.0224(4) Uani 1 1 d . . . . .
C27 C 0.31229(14) 0.26649(8) 0.56836(10) 0.0185(3) Uani 1 1 d . . . . .
B28 B 0.35261(17) 0.27314(9) 0.67240(12) 0.0188(4) Uani 1 1 d . . . . .
C29 C 0.52764(16) 0.11256(8) 0.73035(12) 0.0274(4) Uani 1 1 d . . . . .
C30 C 0.55281(16) 0.41846(8) 0.76614(11) 0.0255(4) Uani 1 1 d . . . . .
C31 C 0.45929(15) 0.37695(8) 0.75053(11) 0.0210(4) Uani 1 1 d . . . . .
C32 C 0.22477(15) 0.28823(8) 0.70652(11) 0.0207(4) Uani 1 1 d . . . . .
C33 C 0.24860(15) 0.21514(8) 0.53367(11) 0.0210(4) Uani 1 1 d . . . . .
C34 C 0.16308(16) 0.25015(8) 0.75488(11) 0.0244(4) Uani 1 1 d . . . . .
C35 C 0.00519(15) 0.32249(9) 0.75934(12) 0.0301(4) Uani 1 1 d . . . . .
C36 C 0.21141(15) 0.20540(8) 0.44777(11) 0.0244(4) Uani 1 1 d . . . . .
C37 C 0.54018(16) 0.11229(9) 0.81757(13) 0.0301(4) Uani 1 1 d . . . . .
C38 C 0.65346(15) 0.36387(9) 0.67041(11) 0.0248(4) Uani 1 1 d . . . . .
C40 C 0.49721(16) 0.16166(9) 0.85783(11) 0.0277(4) Uani 1 1 d . . . . .
C41 C 0.23441(15) 0.24951(9) 0.39067(11) 0.0245(4) Uani 1 1 d . . . . .
C42 C 0.65040(15) 0.41267(8) 0.72570(12) 0.0274(4) Uani 1 1 d . . . . .
C48 C 0.32862(14) 0.31053(8) 0.50747(11) 0.0198(3) Uani 1 1 d . . . . .
C49 C 0.05799(16) 0.26679(9) 0.78288(12) 0.0285(4) Uani 1 1 d . . . . .
C52 C 0.44224(16) 0.20956(8) 0.80911(11) 0.0240(4) Uani 1 1 d . . . . .
C54 C 0.05813(16) 0.36093(9) 0.70731(12) 0.0275(4) Uani 1 1 d . . . . .
C39 C 0.14210(16) 0.05852(8) 0.73362(12) 0.0263(4) Uani 1 1 d . . . . .
C43 C 0.16750(18) 0.05049(8) 0.82466(12) 0.0296(4) Uani 1 1 d . . . . .
C44 C 0.17005(16) 0.04620(8) 0.65472(12) 0.0250(4) Uani 1 1 d . . . . .
C45 C -0.10694(17) 0.14316(9) 0.67436(13) 0.0332(4) Uani 1 1 d . . . . .
H45 H -0.090063 0.138264 0.734403 0.040 Uiso 1 1 calc R U . . .
C46 C 0.24492(16) 0.01543(8) 0.60280(12) 0.0255(4) Uani 1 1 d . . . . .
C47 C -0.03282(16) 0.11554(8) 0.62315(12) 0.0256(4) Uani 1 1 d . . . . .
C50 C -0.15740(17) 0.15674(9) 0.49873(13) 0.0333(4) Uani 1 1 d . . . . .
H50 H -0.175340 0.161354 0.438674 0.040 Uiso 1 1 calc R U . . .
C51 C 0.41219(18) -0.05095(10) 0.59200(13) 0.0360(5) Uani 1 1 d . . . . .
H51 H 0.478011 -0.075049 0.618356 0.043 Uiso 1 1 calc R U . . .
C53 C 0.29240(18) -0.01076(9) 0.46524(13) 0.0340(5) Uani 1 1 d . . . . .
H53 H 0.276213 -0.007608 0.404954 0.041 Uiso 1 1 calc R U . . .
C55 C 0.07048(16) 0.08123(8) 0.66187(12) 0.0253(4) Uani 1 1 d . . . . .
C56 C 0.22110(17) 0.02021(9) 0.51420(12) 0.0307(4) Uani 1 1 d . . . . .
H56 H 0.156036 0.044684 0.487517 0.037 Uiso 1 1 calc R U . . .
C57 C 0.27620(19) 0.02480(10) 0.86261(13) 0.0374(5) Uani 1 1 d . . . . .
H57 H 0.334380 0.013857 0.828617 0.045 Uiso 1 1 calc R U . . .
C58 C 0.38742(18) -0.04638(9) 0.50436(13) 0.0336(4) Uani 1 1 d . . . . .
H58 H 0.435858 -0.067803 0.470634 0.040 Uiso 1 1 calc R U . . .
C59 C -0.05931(16) 0.12229(9) 0.53494(12) 0.0292(4) Uani 1 1 d . . . . .
H59 H -0.009948 0.103223 0.499698 0.035 Uiso 1 1 calc R U . . .
C60 C 0.34110(17) -0.02041(9) 0.64140(13) 0.0338(4) Uani 1 1 d . . . . .
H60 H 0.357766 -0.023841 0.701651 0.041 Uiso 1 1 calc R U . . .
C61 C -0.22923(18) 0.18442(10) 0.55002(14) 0.0375(5) Uani 1 1 d . . . . .
H61 H -0.296046 0.208370 0.524998 0.045 Uiso 1 1 calc R U . . .
C62 C -0.20454(19) 0.17750(10) 0.63788(14) 0.0409(5) Uani 1 1 d . . . . .
H62 H -0.254705 0.196361 0.672731 0.049 Uiso 1 1 calc R U . . .
C63 C 0.0831(2) 0.06653(11) 0.87548(14) 0.0492(6) Uani 1 1 d . . . . .
H63 H 0.009161 0.084552 0.850590 0.059 Uiso 1 1 calc R U . . .
C64 C 0.2147(3) 0.03062(12) 0.99882(15) 0.0587(7) Uani 1 1 d . . . . .
H64 H 0.230564 0.023597 1.058488 0.070 Uiso 1 1 calc R U . . .
C65 C 0.2993(2) 0.01526(11) 0.94946(14) 0.0491(6) Uani 1 1 d . . . . .
H65 H 0.373540 -0.001915 0.975204 0.059 Uiso 1 1 calc R U . . .
C66 C 0.1075(3) 0.05607(13) 0.96215(16) 0.0654(8) Uani 1 1 d . . . . .
H66 H 0.049758 0.066553 0.996707 0.078 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'
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
C24 C21 B28 118.11(14) . . ?
C31 C21 C24 112.65(15) . . ?
C31 C21 B28 129.14(15) . . ?
C25 C22 B28 128.50(15) . . ?
C25 C22 C52 112.67(15) . . ?
C52 C22 B28 118.71(15) . . ?
F3 C23 C32 118.93(15) . . ?
F3 C23 C54 115.78(16) . . ?
C54 C23 C32 125.28(17) . . ?
F5 C24 C21 119.13(15) . . ?
F5 C24 C38 115.26(15) . . ?
C38 C24 C21 125.61(16) . . ?
F1 C25 C22 121.05(15) . . ?
F1 C25 C29 115.00(15) . . ?
C29 C25 C22 123.94(16) . . ?
F6 C26 C41 119.74(15) . . ?
F6 C26 C48 120.36(15) . . ?
C41 C26 C48 119.90(16) . . ?
C33 C27 B28 120.58(14) . . ?
C33 C27 C48 112.97(15) . . ?
C48 C27 B28 126.31(15) . . ?
C21 B28 C22 102.08(13) . . ?
C21 B28 C32 114.36(13) . . ?
C27 B28 C21 110.34(13) . . ?
C27 B28 C22 115.04(13) . . ?
C27 B28 C32 103.47(13) . . ?
C32 B28 C22 111.96(13) . . ?
F18 C29 C25 120.47(17) . . ?
F18 C29 C37 119.39(16) . . ?
C37 C29 C25 120.13(17) . . ?
F11 C30 C31 120.31(16) . . ?
F11 C30 C42 119.00(16) . . ?
C42 C30 C31 120.66(16) . . ?
F7 C31 C21 121.01(15) . . ?
F7 C31 C30 115.11(15) . . ?
C30 C31 C21 123.87(16) . . ?
C23 C32 B28 119.80(15) . . ?
C23 C32 C34 112.60(15) . . ?
C34 C32 B28 127.53(15) . . ?
F2 C33 C27 119.02(15) . . ?
F2 C33 C36 116.20(15) . . ?
C36 C33 C27 124.78(16) . . ?
F9 C34 C32 121.43(15) . . ?
F9 C34 C49 114.47(15) . . ?
C49 C34 C32 124.10(17) . . ?
F19 C35 C49 120.32(17) . . ?
F19 C35 C54 120.92(18) . . ?
C49 C35 C54 118.75(16) . . ?
F12 C36 C33 120.89(16) . . ?
F12 C36 C41 119.75(16) . . ?
C41 C36 C33 119.36(16) . . ?
F20 C37 C29 120.60(17) . . ?
F20 C37 C40 120.54(17) . . ?
C29 C37 C40 118.86(17) . . ?
F17 C38 C24 120.75(16) . . ?
F17 C38 C42 120.48(16) . . ?
C24 C38 C42 118.76(16) . . ?
F16 C40 C37 119.99(16) . . ?
F16 C40 C52 121.13(17) . . ?
C37 C40 C52 118.87(17) . . ?
F4 C41 C26 120.22(16) . . ?
F4 C41 C36 120.87(16) . . ?
C26 C41 C36 118.91(16) . . ?
F14 C42 C30 120.66(17) . . ?
F14 C42 C38 120.92(17) . . ?
C30 C42 C38 118.41(16) . . ?
F10 C48 C26 114.45(14) . . ?
F10 C48 C27 121.62(15) . . ?
C26 C48 C27 123.93(16) . . ?
F15 C49 C34 120.33(17) . . ?
F15 C49 C35 119.65(16) . . ?
C35 C49 C34 120.02(17) . . ?
F8 C52 C22 119.10(15) . . ?
F8 C52 C40 115.50(15) . . ?
C40 C52 C22 125.40(17) . . ?
F13 C54 C23 120.95(17) . . ?
F13 C54 C35 119.96(16) . . ?
C35 C54 C23 119.07(17) . . ?
C44 C39 C43 149.31(18) . . ?
C44 C39 C55 60.23(13) . . ?
C55 C39 C43 150.39(18) . . ?
C57 C43 C39 119.97(18) . . ?
C63 C43 C39 120.71(18) . . ?
C63 C43 C57 119.29(19) . . ?
C39 C44 C46 149.51(18) . . ?
C39 C44 C55 60.14(13) . . ?
C55 C44 C46 150.22(18) . . ?
C47 C45 H45 119.9 . . ?
C62 C45 H45 119.9 . . ?
C62 C45 C47 120.16(19) . . ?
C56 C46 C44 120.74(17) . . ?
C60 C46 C44 119.68(17) . . ?
C60 C46 C56 119.57(17) . . ?
C45 C47 C55 119.76(17) . . ?
C59 C47 C45 119.48(17) . . ?
C59 C47 C55 120.75(16) . . ?
C59 C50 H50 120.0 . . ?
C61 C50 H50 120.0 . . ?
C61 C50 C59 119.93(19) . . ?
C58 C51 H51 120.0 . . ?
C58 C51 C60 119.99(18) . . ?
C60 C51 H51 120.0 . . ?
C56 C53 H53 120.0 . . ?
C56 C53 C58 119.90(19) . . ?
C58 C53 H53 120.0 . . ?
C39 C55 C44 59.63(13) . . ?
C39 C55 C47 150.10(17) . . ?
C44 C55 C47 150.27(18) . . ?
C46 C56 H56 120.0 . . ?
C53 C56 C46 119.96(18) . . ?
C53 C56 H56 120.0 . . ?
C43 C57 H57 119.9 . . ?
C65 C57 C43 120.1(2) . . ?
C65 C57 H57 119.9 . . ?
C51 C58 C53 120.50(18) . . ?
C51 C58 H58 119.8 . . ?
C53 C58 H58 119.8 . . ?
C47 C59 H59 120.0 . . ?
C50 C59 C47 120.08(17) . . ?
C50 C59 H59 120.0 . . ?
C46 C60 H60 120.0 . . ?
C51 C60 C46 120.07(19) . . ?
C51 C60 H60 120.0 . . ?
C50 C61 H61 119.7 . . ?
C50 C61 C62 120.55(19) . . ?
C62 C61 H61 119.7 . . ?
C45 C62 C61 119.79(18) . . ?
C45 C62 H62 120.1 . . ?
C61 C62 H62 120.1 . . ?
C43 C63 H63 120.2 . . ?
C66 C63 C43 119.7(2) . . ?
C66 C63 H63 120.2 . . ?
C65 C64 H64 119.9 . . ?
C66 C64 H64 119.9 . . ?
C66 C64 C65 120.3(2) . . ?
C57 C65 H65 120.0 . . ?
C64 C65 C57 120.1(2) . . ?
C64 C65 H65 120.0 . . ?
C63 C66 H66 119.7 . . ?
C64 C66 C63 120.6(2) . . ?
C64 C66 H66 119.7 . . ?
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
F1 C25 1.357(2) . ?
F2 C33 1.3597(19) . ?
F3 C23 1.355(2) . ?
F4 C41 1.3481(19) . ?
F5 C24 1.3576(19) . ?
F6 C26 1.3504(19) . ?
F7 C31 1.3612(19) . ?
F8 C52 1.356(2) . ?
F9 C34 1.355(2) . ?
F10 C48 1.3510(19) . ?
F11 C30 1.354(2) . ?
F12 C36 1.350(2) . ?
F13 C54 1.349(2) . ?
F14 C42 1.346(2) . ?
F15 C49 1.349(2) . ?
F16 C40 1.346(2) . ?
F17 C38 1.346(2) . ?
F18 C29 1.349(2) . ?
F19 C35 1.349(2) . ?
F20 C37 1.345(2) . ?
C21 C24 1.396(2) . ?
C21 B28 1.658(2) . ?
C21 C31 1.385(2) . ?
C22 C25 1.390(2) . ?
C22 B28 1.664(3) . ?
C22 C52 1.393(2) . ?
C23 C32 1.390(2) . ?
C23 C54 1.381(2) . ?
C24 C38 1.377(2) . ?
C25 C29 1.388(2) . ?
C26 C41 1.372(3) . ?
C26 C48 1.384(2) . ?
C27 B28 1.651(2) . ?
C27 C33 1.390(2) . ?
C27 C48 1.394(2) . ?
B28 C32 1.663(2) . ?
C29 C37 1.373(3) . ?
C30 C31 1.381(2) . ?
C30 C42 1.375(3) . ?
C32 C34 1.393(2) . ?
C33 C36 1.380(2) . ?
C34 C49 1.387(2) . ?
C35 C49 1.371(3) . ?
C35 C54 1.380(3) . ?
C36 C41 1.373(3) . ?
C37 C40 1.376(3) . ?
C38 C42 1.379(3) . ?
C40 C52 1.381(3) . ?
C39 C43 1.442(3) . ?
C39 C44 1.372(3) . ?
C39 C55 1.379(3) . ?
C43 C57 1.396(3) . ?
C43 C63 1.396(3) . ?
C44 C46 1.442(2) . ?
C44 C55 1.380(3) . ?
C45 H45 0.9500 . ?
C45 C47 1.398(3) . ?
C45 C62 1.380(3) . ?
C46 C56 1.396(3) . ?
C46 C60 1.396(3) . ?
C47 C55 1.438(3) . ?
C47 C59 1.395(3) . ?
C50 H50 0.9500 . ?
C50 C59 1.384(3) . ?
C50 C61 1.382(3) . ?
C51 H51 0.9500 . ?
C51 C58 1.382(3) . ?
C51 C60 1.384(3) . ?
C53 H53 0.9500 . ?
C53 C56 1.385(3) . ?
C53 C58 1.387(3) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C57 C65 1.380(3) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
C61 C62 1.390(3) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C63 C66 1.381(3) . ?
C64 H64 0.9500 . ?
C64 C65 1.377(3) . ?
C64 C66 1.374(4) . ?
C65 H65 0.9500 . ?
C66 H66 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
F1 C25 C29 F18 0.4(2) . . . . ?
F1 C25 C29 C37 179.66(16) . . . . ?
F2 C33 C36 F12 -1.7(2) . . . . ?
F2 C33 C36 C41 178.60(15) . . . . ?
F3 C23 C32 B28 -0.9(2) . . . . ?
F3 C23 C32 C34 -178.00(15) . . . . ?
F3 C23 C54 F13 -0.3(2) . . . . ?
F3 C23 C54 C35 -178.57(16) . . . . ?
F5 C24 C38 F17 0.3(2) . . . . ?
F5 C24 C38 C42 -179.38(15) . . . . ?
F6 C26 C41 F4 1.5(2) . . . . ?
F6 C26 C41 C36 -177.61(15) . . . . ?
F6 C26 C48 F10 0.0(2) . . . . ?
F6 C26 C48 C27 -179.79(15) . . . . ?
F9 C34 C49 F15 3.8(2) . . . . ?
F9 C34 C49 C35 -176.55(16) . . . . ?
F11 C30 C31 F7 1.6(2) . . . . ?
F11 C30 C31 C21 -178.10(15) . . . . ?
F11 C30 C42 F14 -1.9(3) . . . . ?
F11 C30 C42 C38 177.11(16) . . . . ?
F12 C36 C41 F4 -0.1(3) . . . . ?
F12 C36 C41 C26 178.95(15) . . . . ?
F16 C40 C52 F8 1.9(2) . . . . ?
F16 C40 C52 C22 -177.62(16) . . . . ?
F17 C38 C42 F14 -0.3(3) . . . . ?
F17 C38 C42 C30 -179.25(16) . . . . ?
F18 C29 C37 F20 -2.1(3) . . . . ?
F18 C29 C37 C40 177.38(16) . . . . ?
F19 C35 C49 F15 1.1(3) . . . . ?
F19 C35 C49 C34 -178.57(16) . . . . ?
F19 C35 C54 F13 -1.6(3) . . . . ?
F19 C35 C54 C23 176.70(16) . . . . ?
F20 C37 C40 F16 0.3(3) . . . . ?
F20 C37 C40 C52 179.91(16) . . . . ?
C21 C24 C38 F17 -179.00(16) . . . . ?
C21 C24 C38 C42 1.3(3) . . . . ?
C21 B28 C32 C23 54.8(2) . . . . ?
C21 B28 C32 C34 -128.64(18) . . . . ?
C22 C25 C29 F18 -178.92(16) . . . . ?
C22 C25 C29 C37 0.4(3) . . . . ?
C22 B28 C32 C23 170.26(15) . . . . ?
C22 B28 C32 C34 -13.1(2) . . . . ?
C23 C32 C34 F9 175.10(15) . . . . ?
C23 C32 C34 C49 -5.0(3) . . . . ?
C24 C21 B28 C22 68.53(18) . . . . ?
C24 C21 B28 C27 -54.23(19) . . . . ?
C24 C21 B28 C32 -170.36(15) . . . . ?
C24 C21 C31 F7 -178.18(14) . . . . ?
C24 C21 C31 C30 1.5(2) . . . . ?
C24 C38 C42 F14 179.41(16) . . . . ?
C24 C38 C42 C30 0.4(3) . . . . ?
C25 C22 B28 C21 -105.71(18) . . . . ?
C25 C22 B28 C27 13.8(2) . . . . ?
C25 C22 B28 C32 131.52(17) . . . . ?
C25 C22 C52 F8 176.36(15) . . . . ?
C25 C22 C52 C40 -4.1(3) . . . . ?
C25 C29 C37 F20 178.61(16) . . . . ?
C25 C29 C37 C40 -1.9(3) . . . . ?
C27 B28 C32 C23 -65.27(19) . . . . ?
C27 B28 C32 C34 111.32(18) . . . . ?
C27 C33 C36 F12 177.65(15) . . . . ?
C27 C33 C36 C41 -2.0(3) . . . . ?
B28 C21 C24 F5 1.8(2) . . . . ?
B28 C21 C24 C38 -178.89(16) . . . . ?
B28 C21 C31 F7 -1.9(3) . . . . ?
B28 C21 C31 C30 177.71(16) . . . . ?
B28 C22 C25 F1 -0.9(3) . . . . ?
B28 C22 C25 C29 178.39(17) . . . . ?
B28 C22 C52 F8 0.0(2) . . . . ?
B28 C22 C52 C40 179.53(16) . . . . ?
B28 C27 C33 F2 -0.4(2) . . . . ?
B28 C27 C33 C36 -179.77(16) . . . . ?
B28 C27 C48 F10 1.0(2) . . . . ?
B28 C27 C48 C26 -179.19(16) . . . . ?
B28 C32 C34 F9 -1.7(3) . . . . ?
B28 C32 C34 C49 178.22(17) . . . . ?
C29 C37 C40 F16 -179.14(16) . . . . ?
C29 C37 C40 C52 0.4(3) . . . . ?
C31 C21 C24 F5 178.53(14) . . . . ?
C31 C21 C24 C38 -2.2(3) . . . . ?
C31 C21 B28 C22 -107.55(18) . . . . ?
C31 C21 B28 C27 129.69(17) . . . . ?
C31 C21 B28 C32 13.6(2) . . . . ?
C31 C30 C42 F14 179.93(16) . . . . ?
C31 C30 C42 C38 -1.1(3) . . . . ?
C32 C23 C54 F13 178.74(16) . . . . ?
C32 C23 C54 C35 0.4(3) . . . . ?
C32 C34 C49 F15 -176.13(16) . . . . ?
C32 C34 C49 C35 3.5(3) . . . . ?
C33 C27 B28 C21 165.01(14) . . . . ?
C33 C27 B28 C22 50.2(2) . . . . ?
C33 C27 B28 C32 -72.23(18) . . . . ?
C33 C27 C48 F10 176.69(14) . . . . ?
C33 C27 C48 C26 -3.5(2) . . . . ?
C33 C36 C41 F4 179.53(15) . . . . ?
C33 C36 C41 C26 -1.4(3) . . . . ?
C37 C40 C52 F8 -177.64(16) . . . . ?
C37 C40 C52 C22 2.8(3) . . . . ?
C41 C26 C48 F10 -179.65(15) . . . . ?
C41 C26 C48 C27 0.5(3) . . . . ?
C42 C30 C31 F7 179.74(15) . . . . ?
C42 C30 C31 C21 0.1(3) . . . . ?
C48 C26 C41 F4 -178.84(15) . . . . ?
C48 C26 C41 C36 2.1(3) . . . . ?
C48 C27 B28 C21 -19.6(2) . . . . ?
C48 C27 B28 C22 -134.42(16) . . . . ?
C48 C27 B28 C32 103.15(18) . . . . ?
C48 C27 C33 F2 -176.35(14) . . . . ?
C48 C27 C33 C36 4.3(2) . . . . ?
C49 C35 C54 F13 179.44(16) . . . . ?
C49 C35 C54 C23 -2.3(3) . . . . ?
C52 C22 C25 F1 -176.80(15) . . . . ?
C52 C22 C25 C29 2.5(2) . . . . ?
C52 C22 B28 C21 70.00(18) . . . . ?
C52 C22 B28 C27 -170.51(14) . . . . ?
C52 C22 B28 C32 -52.8(2) . . . . ?
C54 C23 C32 B28 -179.92(16) . . . . ?
C54 C23 C32 C34 3.0(3) . . . . ?
C54 C35 C49 F15 -179.95(17) . . . . ?
C54 C35 C49 C34 0.4(3) . . . . ?
C39 C43 C57 C65 -178.0(2) . . . . ?
C39 C43 C63 C66 177.4(2) . . . . ?
C39 C44 C46 C56 177.1(3) . . . . ?
C39 C44 C46 C60 -1.8(4) . . . . ?
C39 C44 C55 C47 -179.2(4) . . . . ?
C43 C39 C44 C46 1.2(6) . . . . ?
C43 C39 C44 C55 177.1(4) . . . . ?
C43 C39 C55 C44 -177.0(4) . . . . ?
C43 C39 C55 C47 2.2(6) . . . . ?
C43 C57 C65 C64 0.5(4) . . . . ?
C43 C63 C66 C64 0.7(4) . . . . ?
C44 C39 C43 C57 12.9(4) . . . . ?
C44 C39 C43 C63 -165.3(3) . . . . ?
C44 C39 C55 C47 179.2(4) . . . . ?
C44 C46 C56 C53 -178.58(18) . . . . ?
C44 C46 C60 C51 178.90(18) . . . . ?
C45 C47 C55 C39 1.0(4) . . . . ?
C45 C47 C55 C44 179.6(3) . . . . ?
C45 C47 C59 C50 0.8(3) . . . . ?
C46 C44 C55 C39 175.8(4) . . . . ?
C46 C44 C55 C47 -3.4(6) . . . . ?
C47 C45 C62 C61 0.2(3) . . . . ?
C50 C61 C62 C45 0.5(3) . . . . ?
C55 C39 C43 C57 -172.3(3) . . . . ?
C55 C39 C43 C63 9.5(4) . . . . ?
C55 C39 C44 C46 -175.9(3) . . . . ?
C55 C44 C46 C56 4.3(4) . . . . ?
C55 C44 C46 C60 -174.6(3) . . . . ?
C55 C47 C59 C50 -178.39(17) . . . . ?
C56 C46 C60 C51 0.0(3) . . . . ?
C56 C53 C58 C51 -0.4(3) . . . . ?
C57 C43 C63 C66 -0.8(4) . . . . ?
C58 C51 C60 C46 -0.5(3) . . . . ?
C58 C53 C56 C46 -0.1(3) . . . . ?
C59 C47 C55 C39 -179.9(3) . . . . ?
C59 C47 C55 C44 -1.2(4) . . . . ?
C59 C50 C61 C62 -0.6(3) . . . . ?
C60 C46 C56 C53 0.3(3) . . . . ?
C60 C51 C58 C53 0.7(3) . . . . ?
C61 C50 C59 C47 -0.1(3) . . . . ?
C62 C45 C47 C55 178.33(19) . . . . ?
C62 C45 C47 C59 -0.9(3) . . . . ?
C63 C43 C57 C65 0.2(3) . . . . ?
C65 C64 C66 C63 0.1(5) . . . . ?
C66 C64 C65 C57 -0.7(4) . . . . ?
