#------------------------------------------------------------------------------
#$Date: 2019-11-26 03:12:04 +0200 (Tue, 26 Nov 2019) $
#$Revision: 242479 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/25/4132505.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_4132505
loop_
_publ_author_name
'Bedi, Anjan'
'Shimon, Linda J. W.'
'Gidron, Ori'
_publ_section_title
;
 Helically Locked Tethered Twistacenes.
;
_journal_issue                   26
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8086
_journal_page_last               8090
_journal_paper_doi               10.1021/jacs.8b04447
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C46 H28 F12 O2, 0.5(C6 H14)'
_chemical_formula_sum            'C49 H35 F12 O2'
_chemical_formula_weight         883.77
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/4
_cell_angle_alpha                90
_cell_angle_beta                 107.9630(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.2853(8)
_cell_length_b                   15.2445(7)
_cell_length_c                   17.0808(9)
_cell_measurement_reflns_used    65186
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.57
_cell_measurement_theta_min      2.48
_cell_volume                     4033.8(3)
_computing_cell_refinement       'Bruker Apex3'
_computing_data_collection       'Bruker Apex3'
_computing_data_reduction        'Bruker Apex3'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Kappa ApexII CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0826
_diffrn_reflns_av_unetI/netI     0.0667
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            65186
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.573
_diffrn_reflns_theta_min         2.470
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.126
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Bruker'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_description       prism
_exptl_crystal_F_000             1812
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.180
_refine_diff_density_max         1.172
_refine_diff_density_min         -0.826
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     626
_refine_ls_number_reflns         12354
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.1174
_refine_ls_R_factor_gt           0.0703
_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)+(0.0911P)²+4.5698P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1725
_refine_ls_wR_factor_ref         0.2055
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7988
_reflns_number_total             12354
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja8b04447_si_005.cif
_cod_data_source_block           C4tether
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4132505
_shelx_shelxl_version_number     2016/4
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.906
_shelx_estimated_absorpt_t_max   0.978
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 0.5489(5) 0.7116(3) 0.3700(4) 0.067(2) Uani 0.549(10) 1 d . U P A 1
F2 F 0.6183(3) 0.8196(4) 0.3458(4) 0.0624(17) Uani 0.549(10) 1 d . U P A 1
F3 F 0.5031(4) 0.7798(5) 0.2562(4) 0.0453(16) Uani 0.549(10) 1 d . U P A 1
F21 F 0.5011(4) 0.6926(3) 0.3170(6) 0.064(2) Uani 0.451(10) 1 d D U P A 2
F22 F 0.5219(7) 0.8019(6) 0.2522(6) 0.067(3) Uani 0.451(10) 1 d D U P A 2
F23 F 0.6031(4) 0.7781(6) 0.3739(4) 0.065(2) Uani 0.451(10) 1 d D U P A 2
F4 F 0.8327(2) 0.6759(2) 0.1339(3) 0.0668(12) Uani 0.795(6) 1 d . . P B 1
F5 F 0.7628(3) 0.79429(16) 0.1293(2) 0.0695(13) Uani 0.795(6) 1 d . U P B 1
F6 F 0.7098(2) 0.6884(2) 0.04928(14) 0.0608(11) Uani 0.795(6) 1 d . . P B 1
F24 F 0.6967(6) 0.7612(8) 0.0711(7) 0.055(4) Uani 0.205(6) 1 d D U P B 2
F25 F 0.7901(9) 0.6606(6) 0.0931(7) 0.043(3) Uani 0.205(6) 1 d D U P B 2
F26 F 0.8146(8) 0.7730(9) 0.1673(7) 0.062(4) Uani 0.205(6) 1 d D U P B 2
F7 F 0.89114(11) -0.04566(11) 0.51714(12) 0.0425(4) Uani 1 1 d . . . . .
F8 F 0.87682(13) 0.02133(15) 0.62129(11) 0.0540(5) Uani 1 1 d . . . . .
F9 F 0.95133(10) 0.07811(11) 0.55160(14) 0.0530(6) Uani 1 1 d . . . . .
F10 F 0.56200(10) -0.04210(10) 0.44499(11) 0.0347(4) Uani 1 1 d . . . . .
F11 F 0.49893(9) 0.08148(10) 0.40615(11) 0.0324(4) Uani 1 1 d . . . . .
F12 F 0.53813(10) 0.00217(11) 0.32049(9) 0.0344(4) Uani 1 1 d . . . . .
O1 O 0.91234(11) 0.50168(11) 0.36391(11) 0.0236(4) Uani 1 1 d . . . . .
O2 O 0.87913(10) 0.22276(10) 0.31101(10) 0.0216(3) Uani 1 1 d . . . . .
C1 C 0.73414(13) 0.29094(13) 0.37376(12) 0.0137(4) Uani 1 1 d . . . . .
C2 C 0.75389(13) 0.36484(13) 0.42592(12) 0.0142(4) Uani 1 1 d . . . . .
C3 C 0.77033(14) 0.35832(15) 0.51302(13) 0.0179(4) Uani 1 1 d . . . . .
H3 H 0.766469 0.302804 0.536905 0.022 Uiso 1 1 calc R U . . .
C4 C 0.79137(15) 0.43034(15) 0.56207(13) 0.0200(4) Uani 1 1 d . . . . .
H4 H 0.795938 0.426198 0.618751 0.024 Uiso 1 1 calc R U . . .
C5 C 0.80656(15) 0.51200(14) 0.52847(13) 0.0190(4) Uani 1 1 d . . . . .
H5 H 0.825564 0.560746 0.564115 0.023 Uiso 1 1 calc R U . . .
C6 C 0.79441(14) 0.52188(14) 0.44599(13) 0.0162(4) Uani 1 1 d . . . . .
C7 C 0.75568(13) 0.45039(13) 0.39080(12) 0.0143(4) Uani 1 1 d . . . . .
C8 C 0.71789(13) 0.46089(13) 0.30532(12) 0.0133(4) Uani 1 1 d . . . . .
C9 C 0.69393(13) 0.38730(13) 0.25337(12) 0.0134(4) Uani 1 1 d . . . . .
C10 C 0.64956(14) 0.39537(14) 0.16714(13) 0.0161(4) Uani 1 1 d . . . . .
H10 H 0.632328 0.451720 0.144199 0.019 Uiso 1 1 calc R U . . .
C11 C 0.63171(14) 0.32338(14) 0.11756(13) 0.0177(4) Uani 1 1 d . . . . .
H11 H 0.597693 0.329003 0.061557 0.021 Uiso 1 1 calc R U . . .
C12 C 0.66404(14) 0.23965(14) 0.14963(13) 0.0164(4) Uani 1 1 d . . . . .
H12 H 0.656359 0.191018 0.113304 0.020 Uiso 1 1 calc R U . . .
C13 C 0.70599(13) 0.22778(13) 0.23184(12) 0.0136(4) Uani 1 1 d . . . . .
C14 C 0.71279(13) 0.30055(13) 0.28794(12) 0.0131(4) Uani 1 1 d . . . . .
C15 C 0.83388(15) 0.59970(14) 0.41885(13) 0.0189(4) Uani 1 1 d . . . . .
C16 C 0.89875(15) 0.58691(15) 0.38152(14) 0.0208(4) Uani 1 1 d . . . . .
C17 C 0.94490(17) 0.65786(17) 0.36511(16) 0.0272(5) Uani 1 1 d . . . . .
H17 H 0.989735 0.648572 0.341259 0.033 Uiso 1 1 calc R U . . .
C18 C 0.92475(18) 0.74250(17) 0.38394(17) 0.0318(6) Uani 1 1 d . . . . .
H18 H 0.956062 0.790944 0.372705 0.038 Uiso 1 1 calc R U . . .
C19 C 0.85998(19) 0.75680(16) 0.41867(17) 0.0318(6) Uani 1 1 d . . . . .
H19 H 0.845880 0.814824 0.430278 0.038 Uiso 1 1 calc R U . . .
C20 C 0.81524(17) 0.68546(15) 0.43667(15) 0.0244(5) Uani 1 1 d . . . . .
H20 H 0.771287 0.695396 0.461507 0.029 Uiso 1 1 calc R U . . .
C21 C 0.75185(14) 0.14250(13) 0.25717(12) 0.0154(4) Uani 1 1 d . . . . .
C22 C 0.84202(14) 0.14200(14) 0.29305(13) 0.0168(4) Uani 1 1 d . . . . .
C23 C 0.88749(16) 0.06312(15) 0.30906(14) 0.0222(5) Uani 1 1 d . . . . .
H23 H 0.948509 0.063409 0.332511 0.027 Uiso 1 1 calc R U . . .
C24 C 0.84308(18) -0.01617(15) 0.29053(16) 0.0263(5) Uani 1 1 d . . . . .
H24 H 0.873981 -0.069954 0.301500 0.032 Uiso 1 1 calc R U . . .
C25 C 0.75432(18) -0.01695(15) 0.25629(16) 0.0257(5) Uani 1 1 d . . . . .
H25 H 0.724195 -0.071131 0.244502 0.031 Uiso 1 1 calc R U . . .
C26 C 0.70901(16) 0.06225(14) 0.23906(14) 0.0200(4) Uani 1 1 d . . . . .
H26 H 0.648115 0.061403 0.214635 0.024 Uiso 1 1 calc R U . . .
C27 C 0.97344(15) 0.48321(16) 0.32144(16) 0.0240(5) Uani 1 1 d . . . . .
H27A H 1.032668 0.496819 0.356922 0.029 Uiso 1 1 calc R U . . .
H27B H 0.960934 0.519030 0.270769 0.029 Uiso 1 1 calc R U . . .
C28 C 0.96532(16) 0.38635(16) 0.30008(16) 0.0248(5) Uani 1 1 d . . . . .
H28A H 1.004115 0.372459 0.267136 0.030 Uiso 1 1 calc R U . . .
H28B H 0.905426 0.374315 0.265336 0.030 Uiso 1 1 calc R U . . .
C29 C 0.98713(16) 0.32574(16) 0.37484(16) 0.0257(5) Uani 1 1 d . . . . .
H29A H 1.048831 0.333044 0.406586 0.031 Uiso 1 1 calc R U . . .
H29B H 0.952543 0.343325 0.410813 0.031 Uiso 1 1 calc R U . . .
C30 C 0.96992(15) 0.22992(16) 0.35202(16) 0.0252(5) Uani 1 1 d . . . . .
H30A H 1.003052 0.211052 0.315145 0.030 Uiso 1 1 calc R U . . .
H30B H 0.986898 0.192740 0.401973 0.030 Uiso 1 1 calc R U . . .
C31 C 0.73088(13) 0.20261(13) 0.41030(12) 0.0139(4) Uani 1 1 d . . . . .
C32 C 0.65215(14) 0.15860(14) 0.39196(12) 0.0153(4) Uani 1 1 d . . . . .
H32 H 0.601113 0.185958 0.358121 0.018 Uiso 1 1 calc R U . . .
C33 C 0.64786(14) 0.07458(14) 0.42300(13) 0.0163(4) Uani 1 1 d . . . . .
C34 C 0.72150(14) 0.03336(14) 0.47209(13) 0.0175(4) Uani 1 1 d . . . . .
H34 H 0.718655 -0.024290 0.492220 0.021 Uiso 1 1 calc R U . . .
C35 C 0.80010(14) 0.07813(14) 0.49147(12) 0.0163(4) Uani 1 1 d . . . . .
C36 C 0.80476(14) 0.16208(13) 0.46176(12) 0.0150(4) Uani 1 1 d . . . . .
H36 H 0.858477 0.192123 0.476494 0.018 Uiso 1 1 calc R U . . .
C37 C 0.56232(15) 0.02858(15) 0.39905(14) 0.0214(4) Uani 1 1 d . . . . .
C38 C 0.87946(16) 0.03356(15) 0.54466(15) 0.0227(5) Uani 1 1 d . . . . .
C39 C 0.69695(13) 0.55136(13) 0.27143(12) 0.0136(4) Uani 1 1 d . . . . .
C40 C 0.73340(14) 0.58656(14) 0.21444(13) 0.0165(4) Uani 1 1 d . . . . .
H40 H 0.770664 0.551823 0.193930 0.020 Uiso 1 1 calc R U . . .
C41 C 0.71508(15) 0.67278(14) 0.18762(14) 0.0193(4) Uani 1 1 d . . . . .
C42 C 0.66096(15) 0.72473(15) 0.21711(15) 0.0221(5) Uani 1 1 d . . . . .
H42 H 0.649259 0.783695 0.199143 0.027 Uiso 1 1 calc R U . . .
C43 C 0.62435(15) 0.68902(15) 0.27319(15) 0.0210(4) Uani 1 1 d . . . . .
C44 C 0.64146(14) 0.60308(14) 0.29969(13) 0.0180(4) Uani 1 1 d . . . . .
H44 H 0.615119 0.579255 0.337442 0.022 Uiso 1 1 calc R U . . .
C45 C 0.56941(19) 0.74607(19) 0.30822(18) 0.0341(6) Uani 1 1 d . . . . .
C46 C 0.75420(18) 0.71042(17) 0.12646(16) 0.0282(5) Uani 1 1 d . . . . .
C101 C 0.4875(5) 0.8354(7) 0.0526(5) 0.183(5) Uani 1 1 d . . . . .
H10A H 0.425141 0.833534 0.043725 0.275 Uiso 1 1 calc R U . . .
H10B H 0.515910 0.789500 0.091782 0.275 Uiso 1 1 calc R U . . .
H10C H 0.498950 0.825801 0.000240 0.275 Uiso 1 1 calc R U . . .
C102 C 0.5192(7) 0.9163(7) 0.0839(7) 0.167(4) Uani 1 1 d . U . . .
H10D H 0.581596 0.917983 0.089584 0.201 Uiso 1 1 calc R U . . .
H10E H 0.513805 0.921575 0.139849 0.201 Uiso 1 1 calc R U . . .
C103 C 0.4715(9) 1.0060(8) 0.0283(6) 0.225(6) Uani 1 1 d . . . . .
H10F H 0.409088 0.998327 -0.000241 0.270 Uiso 1 1 calc R U . . .
H10G H 0.482674 1.061328 0.060173 0.270 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'
O O 0.0106 0.0060 '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
C16 O1 C27 118.98(18) .
C22 O2 C30 119.86(18) .
C14 C1 C2 120.69(18) .
C14 C1 C31 120.06(18) .
C2 C1 C31 119.15(18) .
C1 C2 C3 122.28(19) .
C1 C2 C7 119.36(18) .
C3 C2 C7 118.34(18) .
C4 C3 C2 121.0(2) .
C4 C3 H3 119.5 .
C2 C3 H3 119.5 .
C3 C4 C5 120.0(2) .
C3 C4 H4 120.0 .
C5 C4 H4 120.0 .
C6 C5 C4 121.5(2) .
C6 C5 H5 119.2 .
C4 C5 H5 119.2 .
C5 C6 C7 118.78(19) .
C5 C6 C15 117.93(19) .
C7 C6 C15 122.59(19) .
C8 C7 C2 118.47(18) .
C8 C7 C6 123.47(18) .
C2 C7 C6 118.04(18) .
C7 C8 C9 120.68(18) .
C7 C8 C39 118.78(18) .
C9 C8 C39 120.35(18) .
C8 C9 C10 122.24(19) .
C8 C9 C14 119.32(18) .
C10 C9 C14 118.43(18) .
C11 C10 C9 120.91(19) .
C11 C10 H10 119.5 .
C9 C10 H10 119.5 .
C10 C11 C12 120.03(19) .
C10 C11 H11 120.0 .
C12 C11 H11 120.0 .
C13 C12 C11 121.37(19) .
C13 C12 H12 119.3 .
C11 C12 H12 119.3 .
C12 C13 C14 119.28(19) .
C12 C13 C21 117.25(18) .
C14 C13 C21 123.04(18) .
C1 C14 C9 118.37(18) .
C1 C14 C13 123.66(18) .
C9 C14 C13 117.94(18) .
C20 C15 C16 118.2(2) .
C20 C15 C6 122.3(2) .
C16 C15 C6 119.17(19) .
O1 C16 C17 124.0(2) .
O1 C16 C15 115.27(19) .
C17 C16 C15 120.7(2) .
C18 C17 C16 119.5(3) .
C18 C17 H17 120.3 .
C16 C17 H17 120.3 .
C19 C18 C17 120.8(2) .
C19 C18 H18 119.6 .
C17 C18 H18 119.6 .
C18 C19 C20 119.5(2) .
C18 C19 H19 120.2 .
C20 C19 H19 120.2 .
C19 C20 C15 121.2(2) .
C19 C20 H20 119.4 .
C15 C20 H20 119.4 .
C26 C21 C22 118.4(2) .
C26 C21 C13 121.83(19) .
C22 C21 C13 119.48(18) .
O2 C22 C23 124.2(2) .
O2 C22 C21 115.08(18) .
C23 C22 C21 120.7(2) .
C24 C23 C22 119.8(2) .
C24 C23 H23 120.1 .
C22 C23 H23 120.1 .
C25 C24 C23 120.3(2) .
C25 C24 H24 119.8 .
C23 C24 H24 119.8 .
C24 C25 C26 119.8(2) .
C24 C25 H25 120.1 .
C26 C25 H25 120.1 .
C21 C26 C25 121.0(2) .
C21 C26 H26 119.5 .
C25 C26 H26 119.5 .
O1 C27 C28 106.94(18) .
O1 C27 H27A 110.3 .
C28 C27 H27A 110.3 .
O1 C27 H27B 110.3 .
C28 C27 H27B 110.3 .
H27A C27 H27B 108.6 .
C27 C28 C29 114.0(2) .
C27 C28 H28A 108.7 .
C29 C28 H28A 108.7 .
C27 C28 H28B 108.7 .
C29 C28 H28B 108.7 .
H28A C28 H28B 107.6 .
C30 C29 C28 113.0(2) .
C30 C29 H29A 109.0 .
C28 C29 H29A 109.0 .
C30 C29 H29B 109.0 .
C28 C29 H29B 109.0 .
H29A C29 H29B 107.8 .
O2 C30 C29 106.28(18) .
O2 C30 H30A 110.5 .
C29 C30 H30A 110.5 .
O2 C30 H30B 110.5 .
C29 C30 H30B 110.5 .
H30A C30 H30B 108.7 .
C32 C31 C36 118.86(19) .
C32 C31 C1 119.28(19) .
C36 C31 C1 121.86(19) .
C31 C32 C33 120.42(19) .
C31 C32 H32 119.8 .
C33 C32 H32 119.8 .
C34 C33 C32 120.7(2) .
C34 C33 C37 120.75(19) .
C32 C33 C37 118.5(2) .
C33 C34 C35 118.75(19) .
C33 C34 H34 120.6 .
C35 C34 H34 120.6 .
C36 C35 C34 120.89(19) .
C36 C35 C38 120.5(2) .
C34 C35 C38 118.64(19) .
C35 C36 C31 120.31(19) .
C35 C36 H36 119.8 .
C31 C36 H36 119.8 .
F10 C37 F12 107.07(19) .
F10 C37 F11 106.80(19) .
F12 C37 F11 105.90(19) .
F10 C37 C33 112.91(19) .
F12 C37 C33 112.06(18) .
F11 C37 C33 111.67(19) .
F9 C38 F7 106.1(2) .
F9 C38 F8 106.1(2) .
F7 C38 F8 105.7(2) .
F9 C38 C35 113.30(19) .
F7 C38 C35 112.89(19) .
F8 C38 C35 112.1(2) .
C44 C39 C40 119.04(19) .
C44 C39 C8 118.90(18) .
C40 C39 C8 122.03(18) .
C41 C40 C39 119.9(2) .
C41 C40 H40 120.1 .
C39 C40 H40 120.1 .
C42 C41 C40 120.9(2) .
C42 C41 C46 119.3(2) .
C40 C41 C46 119.8(2) .
C43 C42 C41 118.9(2) .
C43 C42 H42 120.6 .
C41 C42 H42 120.6 .
C44 C43 C42 120.7(2) .
C44 C43 C45 120.2(2) .
C42 C43 C45 119.0(2) .
C43 C44 C39 120.6(2) .
C43 C44 H44 119.7 .
C39 C44 H44 119.7 .
F3a C45 F1 110.5(5) .
F23b C45 F22 114.2(6) .
F3a C45 F2 103.6(4) .
F1a C45 F2 101.6(4) .
F23b C45 F21 106.5(5) .
F22b C45 F21 98.2(5) .
F23b C45 C43 117.1(3) .
F3a C45 C43 115.9(4) .
F1a C45 C43 114.9(3) .
F22b C45 C43 111.7(5) .
F2a C45 C43 108.7(3) .
F21b C45 C43 107.0(3) .
F5a C46 F6 107.9(3) .
F25b C46 F24 111.3(7) .
F5a C46 F4 107.1(3) .
F6a C46 F4 101.7(3) .
F25b C46 F26 107.4(7) .
F24b C46 F26 100.9(7) .
F25b C46 C41 117.5(5) .
F5a C46 C41 114.9(2) .
F6a C46 C41 112.0(2) .
F24b C46 C41 110.8(4) .
F4a C46 C41 112.3(2) .
F26b C46 C41 107.4(5) .
C102 C101 H10A 109.5 .
C102 C101 H10B 109.5 .
H10A C101 H10B 109.5 .
C102 C101 H10C 109.5 .
H10A C101 H10C 109.5 .
H10B C101 H10C 109.5 .
C101 C102 C103 116.6(9) .
C101 C102 H10D 108.1 .
C103 C102 H10D 108.1 .
C101 C102 H10E 108.1 .
C103 C102 H10E 108.1 .
H10D C102 H10E 107.3 .
C103 C103 C102 89.8(10) 3_675
C103 C103 H10F 113.7 3_675
C102 C103 H10F 113.7 .
C103 C103 H10G 113.7 3_675
C102 C103 H10G 113.7 .
H10F C103 H10G 110.9 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
F1a C45 1.311(5) .
F2a C45 1.410(6) .
F3a C45 1.276(7) .
F21b C45 1.424(6) .
F22b C45 1.335(9) .
F23b C45 1.191(6) .
F4a C46 1.351(4) .
F5a C46 1.286(3) .
F6a C46 1.336(4) .
F24b C46 1.351(8) .
F25b C46 1.204(9) .
F26b C46 1.393(10) .
F7 C38 1.331(3) .
F8 C38 1.336(3) .
F9 C38 1.327(3) .
F10 C37 1.334(3) .
F11 C37 1.345(3) .
F12 C37 1.339(3) .
O1 C16 1.367(3) .
O1 C27 1.429(3) .
O2 C22 1.364(3) .
O2 C30 1.432(3) .
C1 C14 1.406(3) .
C1 C2 1.411(3) .
C1 C31 1.492(3) .
C2 C3 1.431(3) .
C2 C7 1.439(3) .
C3 C4 1.359(3) .
C3 H3 0.9500 .
C4 C5 1.424(3) .
C4 H4 0.9500 .
C5 C6 1.369(3) .
C5 H5 0.9500 .
C6 C7 1.452(3) .
C6 C15 1.490(3) .
C7 C8 1.408(3) .
C8 C9 1.409(3) .
C8 C39 1.494(3) .
C9 C10 1.432(3) .
C9 C14 1.442(3) .
C10 C11 1.362(3) .
C10 H10 0.9500 .
C11 C12 1.424(3) .
C11 H11 0.9500 .
C12 C13 1.371(3) .
C12 H12 0.9500 .
C13 C14 1.448(3) .
C13 C21 1.495(3) .
C15 C20 1.397(3) .
C15 C16 1.406(3) .
C16 C17 1.394(3) .
C17 C18 1.393(4) .
C17 H17 0.9500 .
C18 C19 1.378(4) .
C18 H18 0.9500 .
C19 C20 1.395(4) .
C19 H19 0.9500 .
C20 H20 0.9500 .
C21 C26 1.395(3) .
C21 C22 1.406(3) .
C22 C23 1.394(3) .
C23 C24 1.394(3) .
C23 H23 0.9500 .
C24 C25 1.382(4) .
C24 H24 0.9500 .
C25 C26 1.398(3) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C27 C28 1.517(3) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 C29 1.527(3) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C30 1.516(3) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 C32 1.394(3) .
C31 C36 1.396(3) .
C32 C33 1.396(3) .
C32 H32 0.9500 .
C33 C34 1.384(3) .
C33 C37 1.499(3) .
C34 C35 1.397(3) .
C34 H34 0.9500 .
C35 C36 1.387(3) .
C35 C38 1.494(3) .
C36 H36 0.9500 .
C39 C44 1.393(3) .
C39 C40 1.394(3) .
C40 C41 1.394(3) .
C40 H40 0.9500 .
C41 C42 1.390(3) .
C41 C46 1.496(3) .
C42 C43 1.386(3) .
C42 H42 0.9500 .
C43 C44 1.386(3) .
C43 C45 1.498(3) .
C44 H44 0.9500 .
C101 C102 1.379(12) .
C101 H10A 0.9800 .
C101 H10B 0.9800 .
C101 H10C 0.9800 .
C102 C103 1.708(14) .
C102 H10D 0.9900 .
C102 H10E 0.9900 .
C103 C103 1.54(2) 3_675
C103 H10F 0.9900 .
C103 H10G 0.9900 .
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_4
C14 C1 C2 C3 175.79(19) .
C31 C1 C2 C3 -0.5(3) .
C14 C1 C2 C7 -2.7(3) .
C31 C1 C2 C7 -178.96(18) .
C1 C2 C3 C4 178.3(2) .
C7 C2 C3 C4 -3.2(3) .
C2 C3 C4 C5 -6.8(3) .
C3 C4 C5 C6 4.8(4) .
C4 C5 C6 C7 7.3(3) .
C4 C5 C6 C15 -163.4(2) .
C1 C2 C7 C8 15.1(3) .
C3 C2 C7 C8 -163.35(19) .
C1 C2 C7 C6 -166.51(19) .
C3 C2 C7 C6 15.0(3) .
C5 C6 C7 C8 161.3(2) .
C15 C6 C7 C8 -28.5(3) .
C5 C6 C7 C2 -17.0(3) .
C15 C6 C7 C2 153.3(2) .
C2 C7 C8 C9 -12.0(3) .
C6 C7 C8 C9 169.73(19) .
C2 C7 C8 C39 162.99(18) .
C6 C7 C8 C39 -15.3(3) .
C7 C8 C9 C10 175.24(19) .
C39 C8 C9 C10 0.3(3) .
C7 C8 C9 C14 -3.4(3) .
C39 C8 C9 C14 -178.34(18) .
C8 C9 C10 C11 176.1(2) .
C14 C9 C10 C11 -5.2(3) .
C9 C10 C11 C12 -5.7(3) .
C10 C11 C12 C13 6.5(3) .
C11 C12 C13 C14 3.9(3) .
C11 C12 C13 C21 -168.76(19) .
C2 C1 C14 C9 -12.8(3) .
C31 C1 C14 C9 163.52(18) .
C2 C1 C14 C13 169.26(19) .
C31 C1 C14 C13 -14.5(3) .
C8 C9 C14 C1 15.9(3) .
C10 C9 C14 C1 -162.82(19) .
C8 C9 C14 C13 -166.04(18) .
C10 C9 C14 C13 15.3(3) .
C12 C13 C14 C1 163.3(2) .
C21 C13 C14 C1 -24.4(3) .
C12 C13 C14 C9 -14.7(3) .
C21 C13 C14 C9 157.58(19) .
C5 C6 C15 C20 -57.7(3) .
C7 C6 C15 C20 132.0(2) .
C5 C6 C15 C16 115.6(2) .
C7 C6 C15 C16 -54.8(3) .
C27 O1 C16 C17 -4.1(3) .
C27 O1 C16 C15 176.3(2) .
C20 C15 C16 O1 -178.5(2) .
C6 C15 C16 O1 8.0(3) .
C20 C15 C16 C17 1.9(3) .
C6 C15 C16 C17 -171.6(2) .
O1 C16 C17 C18 178.7(2) .
C15 C16 C17 C18 -1.7(4) .
C16 C17 C18 C19 0.1(4) .
C17 C18 C19 C20 1.3(4) .
C18 C19 C20 C15 -1.1(4) .
C16 C15 C20 C19 -0.5(3) .
C6 C15 C20 C19 172.8(2) .
C12 C13 C21 C26 -57.1(3) .
C14 C13 C21 C26 130.5(2) .
C12 C13 C21 C22 116.5(2) .
C14 C13 C21 C22 -55.9(3) .
C30 O2 C22 C23 -2.7(3) .
C30 O2 C22 C21 176.4(2) .
C26 C21 C22 O2 -178.33(19) .
C13 C21 C22 O2 7.8(3) .
C26 C21 C22 C23 0.8(3) .
C13 C21 C22 C23 -173.0(2) .
O2 C22 C23 C24 178.1(2) .
C21 C22 C23 C24 -1.0(3) .
C22 C23 C24 C25 0.1(4) .
C23 C24 C25 C26 0.9(4) .
C22 C21 C26 C25 0.2(3) .
C13 C21 C26 C25 173.9(2) .
C24 C25 C26 C21 -1.1(3) .
C16 O1 C27 C28 -172.1(2) .
O1 C27 C28 C29 -62.4(3) .
C27 C28 C29 C30 174.2(2) .
C22 O2 C30 C29 -170.95(19) .
C28 C29 C30 O2 -62.2(3) .
C14 C1 C31 C32 -62.9(3) .
C2 C1 C31 C32 113.4(2) .
C14 C1 C31 C36 116.3(2) .
C2 C1 C31 C36 -67.3(3) .
C36 C31 C32 C33 -1.5(3) .
C1 C31 C32 C33 177.73(18) .
C31 C32 C33 C34 -0.3(3) .
C31 C32 C33 C37 -177.78(19) .
C32 C33 C34 C35 1.3(3) .
C37 C33 C34 C35 178.7(2) .
C33 C34 C35 C36 -0.5(3) .
C33 C34 C35 C38 179.8(2) .
C34 C35 C36 C31 -1.4(3) .
C38 C35 C36 C31 178.3(2) .
C32 C31 C36 C35 2.4(3) .
C1 C31 C36 C35 -176.88(19) .
C34 C33 C37 F10 15.7(3) .
C32 C33 C37 F10 -166.9(2) .
C34 C33 C37 F12 -105.3(2) .
C32 C33 C37 F12 72.1(3) .
C34 C33 C37 F11 136.0(2) .
C32 C33 C37 F11 -46.5(3) .
C36 C35 C38 F9 -6.6(3) .
C34 C35 C38 F9 173.1(2) .
C36 C35 C38 F7 -127.3(2) .
C34 C35 C38 F7 52.4(3) .
C36 C35 C38 F8 113.5(2) .
C34 C35 C38 F8 -66.8(3) .
C7 C8 C39 C44 -58.2(3) .
C9 C8 C39 C44 116.9(2) .
C7 C8 C39 C40 119.7(2) .
C9 C8 C39 C40 -65.2(3) .
C44 C39 C40 C41 1.0(3) .
C8 C39 C40 C41 -176.90(19) .
C39 C40 C41 C42 0.2(3) .
C39 C40 C41 C46 -180.0(2) .
C40 C41 C42 C43 -0.8(3) .
C46 C41 C42 C43 179.4(2) .
C41 C42 C43 C44 0.2(4) .
C41 C42 C43 C45 177.1(2) .
C42 C43 C44 C39 1.0(3) .
C45 C43 C44 C39 -175.8(2) .
C40 C39 C44 C43 -1.6(3) .
C8 C39 C44 C43 176.3(2) .
C44 C43 C45 F23b 79.7(7) .
C42 C43 C45 F23b -97.2(7) .
C44 C43 C45 F3a -123.6(5) .
C42 C43 C45 F3a 59.5(5) .
C44 C43 C45 F1a 7.3(6) .
C42 C43 C45 F1a -169.6(5) .
C44 C43 C45 F22b -145.8(6) .
C42 C43 C45 F22b 37.2(6) .
C44 C43 C45 F2a 120.3(4) .
C42 C43 C45 F2a -56.6(5) .
C44 C43 C45 F21b -39.5(5) .
C42 C43 C45 F21b 143.5(4) .
C42 C41 C46 F25b -169.2(8) .
C40 C41 C46 F25b 10.9(8) .
C42 C41 C46 F5a 25.9(4) .
C40 C41 C46 F5a -153.9(3) .
C42 C41 C46 F6a -97.6(3) .
C40 C41 C46 F6a 82.6(3) .
C42 C41 C46 F24b -39.7(7) .
C40 C41 C46 F24b 140.5(7) .
C42 C41 C46 F4a 148.7(3) .
C40 C41 C46 F4a -31.1(4) .
C42 C41 C46 F26b 69.6(7) .
C40 C41 C46 F26b -110.2(7) .
C101 C102 C103 C103 -82.3(14) 3_675
