#------------------------------------------------------------------------------
#$Date: 2022-06-21 00:54:29 +0300 (Tue, 21 Jun 2022) $
#$Revision: 276111 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/02/7130252.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_7130252
loop_
_publ_author_name
'Poskin, Thomas J.'
'Piscelli, Bruno A.'
'Yoshida, Keigo'
'Cordes, David Bradford'
'Slawin, Alexandra'
'Cormanich, Rodrigo A.'
'Yamada, Shigeyuki'
'O'Hagan, David'
_publ_section_title
;
 Janus faced fluorocyclohexanes for supramolecular assembly: Synthesis and
 solid state structures of equatorial mono-, di- and tri alkylated
 cyclohexanes and with tri-axial C-F bonds to impart polarity.
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC03010A
_journal_year                    2022
_chemical_formula_moiety         'C30 H51 F3'
_chemical_formula_sum            'C30 H51 F3'
_chemical_formula_weight         468.73
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2022-05-18
_audit_creation_method           'by CrystalStructure 4.3'
_audit_update_record
;
2022-05-23 deposited with the CCDC.	2022-06-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 92.597(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   22.2117(8)
_cell_length_b                   4.74450(15)
_cell_length_c                   26.2704(8)
_cell_measurement_reflns_used    7223
_cell_measurement_temperature    173
_cell_measurement_theta_max      67.93
_cell_measurement_theta_min      1.94
_cell_volume                     2765.62(16)
_computing_cell_refinement       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2018/2 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku XtaLAB P100'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0828
_diffrn_reflns_av_unetI/netI     0.0750
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            28075
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.112
_diffrn_reflns_theta_max         67.112
_diffrn_reflns_theta_min         1.991
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.611
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.14a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.126
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1032.00
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Dichloromethane/pentane'
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4931
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_gt           0.0814
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0442P)²+4.5644P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2372
_refine_ls_wR_factor_ref         0.2436
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3975
_reflns_number_total             4931
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d2cc03010a2.cif
_cod_data_source_block           16e
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7130252
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+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
F2 F 0.30368(9) 0.1769(4) 0.70430(7) 0.0386(5) Uani 1 1 d . . . . .
F4 F 0.26306(9) 0.1810(4) 0.80724(7) 0.0388(5) Uani 1 1 d . . . . .
F6 F 0.17638(9) 0.1758(4) 0.72015(7) 0.0387(5) Uani 1 1 d . . . . .
C1 C 0.23485(15) 0.5560(8) 0.68798(12) 0.0332(8) Uani 1 1 d . . . . .
H1 H 0.234372 0.766565 0.686406 0.040 Uiso 1 1 calc R U . . .
C2 C 0.29714(16) 0.4723(7) 0.70889(12) 0.0344(8) Uani 1 1 d . . . . .
H2 H 0.327619 0.564575 0.687508 0.041 Uiso 1 1 calc R U . . .
C3 C 0.31025(15) 0.5602(8) 0.76439(12) 0.0329(7) Uani 1 1 d . . . . .
H3 H 0.311745 0.770802 0.764727 0.040 Uiso 1 1 calc R U . . .
C4 C 0.26049(16) 0.4759(7) 0.79828(12) 0.0334(8) Uani 1 1 d . . . . .
H4 H 0.267784 0.572961 0.831786 0.040 Uiso 1 1 calc R U . . .
C5 C 0.19772(15) 0.5558(8) 0.77794(12) 0.0328(8) Uani 1 1 d . . . . .
H5 H 0.195726 0.766270 0.778885 0.039 Uiso 1 1 calc R U . . .
C6 C 0.18520(16) 0.4710(7) 0.72262(12) 0.0346(8) Uani 1 1 d . . . . .
H6 H 0.147046 0.564899 0.710080 0.042 Uiso 1 1 calc R U . . .
C7 C 0.22187(16) 0.4506(8) 0.63303(12) 0.0357(8) Uani 1 1 d . . . . .
H7A H 0.223737 0.242139 0.632887 0.043 Uiso 1 1 calc R U . . .
H7B H 0.180345 0.506042 0.621948 0.043 Uiso 1 1 calc R U . . .
C8 C 0.26529(17) 0.5636(8) 0.59465(12) 0.0393(8) Uani 1 1 d . . . . .
H8A H 0.306855 0.511698 0.606229 0.047 Uiso 1 1 calc R U . . .
H8B H 0.262798 0.771969 0.594415 0.047 Uiso 1 1 calc R U . . .
C9 C 0.25375(17) 0.4561(8) 0.53987(13) 0.0403(9) Uani 1 1 d . . . . .
H9 H 0.255080 0.245475 0.540765 0.048 Uiso 1 1 calc R U . . .
C10 C 0.19234(19) 0.5434(10) 0.51710(14) 0.0492(10) Uani 1 1 d . . . . .
H10A H 0.188911 0.751356 0.517917 0.059 Uiso 1 1 calc R U . . .
H10B H 0.160403 0.464184 0.537970 0.059 Uiso 1 1 calc R U . . .
C11 C 0.1829(2) 0.4401(11) 0.46192(15) 0.0605(12) Uani 1 1 d . . . . .
H11A H 0.182636 0.231509 0.461374 0.073 Uiso 1 1 calc R U . . .
H11B H 0.143319 0.506773 0.447799 0.073 Uiso 1 1 calc R U . . .
C12 C 0.2321(3) 0.5474(11) 0.42927(15) 0.0672(14) Uani 1 1 d . . . . .
H12A H 0.230148 0.755631 0.427478 0.081 Uiso 1 1 calc R U . . .
H12B H 0.225833 0.472530 0.394252 0.081 Uiso 1 1 calc R U . . .
C13 C 0.2937(2) 0.4578(11) 0.45092(15) 0.0632(13) Uani 1 1 d . . . . .
H13A H 0.325283 0.538872 0.429952 0.076 Uiso 1 1 calc R U . . .
H13B H 0.297009 0.249880 0.449490 0.076 Uiso 1 1 calc R U . . .
C14 C 0.3037(2) 0.5569(10) 0.50642(14) 0.0524(11) Uani 1 1 d . . . . .
H14A H 0.342860 0.484337 0.520290 0.063 Uiso 1 1 calc R U . . .
H14B H 0.305369 0.765379 0.507227 0.063 Uiso 1 1 calc R U . . .
C15 C 0.37299(16) 0.4571(8) 0.78355(13) 0.0390(8) Uani 1 1 d . . . . .
H15A H 0.372887 0.248501 0.784440 0.047 Uiso 1 1 calc R U . . .
H15B H 0.402997 0.516763 0.758976 0.047 Uiso 1 1 calc R U . . .
C16 C 0.39243(17) 0.5669(9) 0.83609(14) 0.0438(9) Uani 1 1 d . . . . .
H16A H 0.362402 0.507045 0.860627 0.053 Uiso 1 1 calc R U . . .
H16B H 0.392390 0.775543 0.835175 0.053 Uiso 1 1 calc R U . . .
C17 C 0.45471(17) 0.4661(9) 0.85534(13) 0.0421(9) Uani 1 1 d . . . . .
H17 H 0.453664 0.255427 0.856414 0.051 Uiso 1 1 calc R U . . .
C18 C 0.50548(17) 0.5512(10) 0.82162(15) 0.0503(10) Uani 1 1 d . . . . .
H18A H 0.505516 0.758771 0.817839 0.060 Uiso 1 1 calc R U . . .
H18B H 0.498065 0.467977 0.787351 0.060 Uiso 1 1 calc R U . . .
C19 C 0.56705(18) 0.4561(11) 0.84299(17) 0.0588(12) Uani 1 1 d . . . . .
H19A H 0.598596 0.526056 0.820730 0.071 Uiso 1 1 calc R U . . .
H19B H 0.568769 0.247636 0.843115 0.071 Uiso 1 1 calc R U . . .
C20 C 0.5796(2) 0.5653(12) 0.89700(18) 0.0647(13) Uani 1 1 d . . . . .
H20A H 0.618870 0.491290 0.910487 0.078 Uiso 1 1 calc R U . . .
H20B H 0.582146 0.773631 0.896460 0.078 Uiso 1 1 calc R U . . .
C21 C 0.5307(2) 0.4757(13) 0.93121(17) 0.0676(14) Uani 1 1 d . . . . .
H21A H 0.538537 0.558057 0.965506 0.081 Uiso 1 1 calc R U . . .
H21B H 0.531251 0.267904 0.934673 0.081 Uiso 1 1 calc R U . . .
C22 C 0.46834(19) 0.5707(12) 0.91000(15) 0.0582(12) Uani 1 1 d . . . . .
H22A H 0.437107 0.498303 0.932328 0.070 Uiso 1 1 calc R U . . .
H22B H 0.466372 0.779163 0.910479 0.070 Uiso 1 1 calc R U . . .
C23 C 0.14973(16) 0.4492(8) 0.81343(13) 0.0380(8) Uani 1 1 d . . . . .
H23A H 0.148991 0.240739 0.811867 0.046 Uiso 1 1 calc R U . . .
H23B H 0.162083 0.502939 0.848792 0.046 Uiso 1 1 calc R U . . .
C24 C 0.08592(16) 0.5575(9) 0.80191(13) 0.0394(8) Uani 1 1 d . . . . .
H24A H 0.071688 0.488010 0.767928 0.047 Uiso 1 1 calc R U . . .
H24B H 0.086907 0.765986 0.800411 0.047 Uiso 1 1 calc R U . . .
C25 C 0.04098(16) 0.4675(8) 0.84106(13) 0.0390(8) Uani 1 1 d . . . . .
H25 H 0.042956 0.257566 0.843988 0.047 Uiso 1 1 calc R U . . .
C26 C 0.05671(17) 0.5899(10) 0.89359(13) 0.0489(10) Uani 1 1 d . . . . .
H26A H 0.097587 0.526207 0.904934 0.059 Uiso 1 1 calc R U . . .
H26B H 0.057491 0.798115 0.891157 0.059 Uiso 1 1 calc R U . . .
C27 C 0.01255(19) 0.5043(12) 0.93302(16) 0.0637(14) Uani 1 1 d . . . . .
H27A H 0.023043 0.602164 0.965503 0.076 Uiso 1 1 calc R U . . .
H27B H 0.015945 0.298907 0.939188 0.076 Uiso 1 1 calc R U . . .
C28 C -0.05217(19) 0.5752(11) 0.91617(16) 0.0587(12) Uani 1 1 d . . . . .
H28A H -0.079839 0.499831 0.941343 0.070 Uiso 1 1 calc R U . . .
H28B H -0.057160 0.782514 0.914907 0.070 Uiso 1 1 calc R U . . .
C29 C -0.06852(18) 0.4512(11) 0.86397(16) 0.0546(11) Uani 1 1 d . . . . .
H29A H -0.109568 0.512913 0.852696 0.066 Uiso 1 1 calc R U . . .
H29B H -0.068497 0.242915 0.866155 0.066 Uiso 1 1 calc R U . . .
C30 C -0.02355(17) 0.5461(10) 0.82516(14) 0.0472(10) Uani 1 1 d . . . . .
H30A H -0.034349 0.458418 0.791793 0.057 Uiso 1 1 calc R U . . .
H30B H -0.026350 0.753155 0.820945 0.057 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 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
F F 0.0727 0.0534
;
International Tables for Crystallography
(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
C6 C1 C2 112.9(3) . . ?
C6 C1 C7 111.4(3) . . ?
C2 C1 C7 112.5(3) . . ?
C6 C1 H1 106.5 . . ?
C2 C1 H1 106.5 . . ?
C7 C1 H1 106.5 . . ?
F2 C2 C1 108.9(3) . . ?
F2 C2 C3 109.6(3) . . ?
C1 C2 C3 113.8(3) . . ?
F2 C2 H2 108.1 . . ?
C1 C2 H2 108.1 . . ?
C3 C2 H2 108.1 . . ?
C4 C3 C2 112.2(3) . . ?
C4 C3 C15 113.6(3) . . ?
C2 C3 C15 110.8(3) . . ?
C4 C3 H3 106.6 . . ?
C2 C3 H3 106.6 . . ?
C15 C3 H3 106.6 . . ?
F4 C4 C3 109.6(3) . . ?
F4 C4 C5 109.5(3) . . ?
C3 C4 C5 114.4(3) . . ?
F4 C4 H4 107.7 . . ?
C3 C4 H4 107.7 . . ?
C5 C4 H4 107.7 . . ?
C4 C5 C6 113.3(3) . . ?
C4 C5 C23 110.9(3) . . ?
C6 C5 C23 113.1(3) . . ?
C4 C5 H5 106.3 . . ?
C6 C5 H5 106.3 . . ?
C23 C5 H5 106.3 . . ?
F6 C6 C1 109.8(3) . . ?
F6 C6 C5 108.9(3) . . ?
C1 C6 C5 113.4(3) . . ?
F6 C6 H6 108.2 . . ?
C1 C6 H6 108.2 . . ?
C5 C6 H6 108.2 . . ?
C8 C7 C1 114.1(3) . . ?
C8 C7 H7A 108.7 . . ?
C1 C7 H7A 108.7 . . ?
C8 C7 H7B 108.7 . . ?
C1 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
C7 C8 C9 114.8(3) . . ?
C7 C8 H8A 108.6 . . ?
C9 C8 H8A 108.6 . . ?
C7 C8 H8B 108.6 . . ?
C9 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
C10 C9 C14 110.5(3) . . ?
C10 C9 C8 112.7(3) . . ?
C14 C9 C8 109.9(3) . . ?
C10 C9 H9 107.8 . . ?
C14 C9 H9 107.8 . . ?
C8 C9 H9 107.8 . . ?
C9 C10 C11 111.5(3) . . ?
C9 C10 H10A 109.3 . . ?
C11 C10 H10A 109.3 . . ?
C9 C10 H10B 109.3 . . ?
C11 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
C12 C11 C10 111.0(4) . . ?
C12 C11 H11A 109.4 . . ?
C10 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
C10 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C11 C12 C13 110.9(4) . . ?
C11 C12 H12A 109.5 . . ?
C13 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C12 C13 C14 111.0(4) . . ?
C12 C13 H13A 109.4 . . ?
C14 C13 H13A 109.4 . . ?
C12 C13 H13B 109.4 . . ?
C14 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C9 C14 C13 111.9(4) . . ?
C9 C14 H14A 109.2 . . ?
C13 C14 H14A 109.2 . . ?
C9 C14 H14B 109.2 . . ?
C13 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C16 C15 C3 113.8(3) . . ?
C16 C15 H15A 108.8 . . ?
C3 C15 H15A 108.8 . . ?
C16 C15 H15B 108.8 . . ?
C3 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
C15 C16 C17 114.1(3) . . ?
C15 C16 H16A 108.7 . . ?
C17 C16 H16A 108.7 . . ?
C15 C16 H16B 108.7 . . ?
C17 C16 H16B 108.7 . . ?
H16A C16 H16B 107.6 . . ?
C18 C17 C16 114.1(3) . . ?
C18 C17 C22 109.8(3) . . ?
C16 C17 C22 110.2(3) . . ?
C18 C17 H17 107.5 . . ?
C16 C17 H17 107.5 . . ?
C22 C17 H17 107.5 . . ?
C17 C18 C19 112.6(3) . . ?
C17 C18 H18A 109.1 . . ?
C19 C18 H18A 109.1 . . ?
C17 C18 H18B 109.1 . . ?
C19 C18 H18B 109.1 . . ?
H18A C18 H18B 107.8 . . ?
C18 C19 C20 111.5(4) . . ?
C18 C19 H19A 109.3 . . ?
C20 C19 H19A 109.3 . . ?
C18 C19 H19B 109.3 . . ?
C20 C19 H19B 109.3 . . ?
H19A C19 H19B 108.0 . . ?
C21 C20 C19 110.7(4) . . ?
C21 C20 H20A 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
C20 C21 C22 111.4(4) . . ?
C20 C21 H21A 109.4 . . ?
C22 C21 H21A 109.4 . . ?
C20 C21 H21B 109.4 . . ?
C22 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C17 C22 C21 112.3(4) . . ?
C17 C22 H22A 109.1 . . ?
C21 C22 H22A 109.1 . . ?
C17 C22 H22B 109.1 . . ?
C21 C22 H22B 109.1 . . ?
H22A C22 H22B 107.9 . . ?
C24 C23 C5 115.7(3) . . ?
C24 C23 H23A 108.4 . . ?
C5 C23 H23A 108.4 . . ?
C24 C23 H23B 108.4 . . ?
C5 C23 H23B 108.4 . . ?
H23A C23 H23B 107.4 . . ?
C23 C24 C25 113.7(3) . . ?
C23 C24 H24A 108.8 . . ?
C25 C24 H24A 108.8 . . ?
C23 C24 H24B 108.8 . . ?
C25 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
C30 C25 C26 109.3(3) . . ?
C30 C25 C24 112.5(3) . . ?
C26 C25 C24 112.0(3) . . ?
C30 C25 H25 107.6 . . ?
C26 C25 H25 107.6 . . ?
C24 C25 H25 107.6 . . ?
C27 C26 C25 112.9(4) . . ?
C27 C26 H26A 109.0 . . ?
C25 C26 H26A 109.0 . . ?
C27 C26 H26B 109.0 . . ?
C25 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
C26 C27 C28 112.0(3) . . ?
C26 C27 H27A 109.2 . . ?
C28 C27 H27A 109.2 . . ?
C26 C27 H27B 109.2 . . ?
C28 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C29 C28 C27 111.1(4) . . ?
C29 C28 H28A 109.4 . . ?
C27 C28 H28A 109.4 . . ?
C29 C28 H28B 109.4 . . ?
C27 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
C28 C29 C30 110.6(4) . . ?
C28 C29 H29A 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 108.1 . . ?
C25 C30 C29 112.4(3) . . ?
C25 C30 H30A 109.1 . . ?
C29 C30 H30A 109.1 . . ?
C25 C30 H30B 109.1 . . ?
C29 C30 H30B 109.1 . . ?
H30A C30 H30B 107.9 . . ?
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
F2 C2 1.415(4) . ?
F4 C4 1.419(4) . ?
F6 C6 1.415(4) . ?
C1 C6 1.516(5) . ?
C1 C2 1.518(5) . ?
C1 C7 1.542(4) . ?
C1 H1 1.0000 . ?
C2 C3 1.532(4) . ?
C2 H2 1.0000 . ?
C3 C4 1.505(5) . ?
C3 C15 1.540(5) . ?
C3 H3 1.0000 . ?
C4 C5 1.518(5) . ?
C4 H4 1.0000 . ?
C5 C6 1.521(4) . ?
C5 C23 1.533(5) . ?
C5 H5 1.0000 . ?
C6 H6 1.0000 . ?
C7 C8 1.524(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.537(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.522(5) . ?
C9 C14 1.523(5) . ?
C9 H9 1.0000 . ?
C10 C11 1.536(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.507(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.518(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.538(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.520(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.528(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.520(5) . ?
C17 C22 1.536(5) . ?
C17 H17 1.0000 . ?
C18 C19 1.523(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.525(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.502(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.538(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.525(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.526(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C30 1.521(5) . ?
C25 C26 1.523(5) . ?
C25 H25 1.0000 . ?
C26 C27 1.514(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.523(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.521(6) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.527(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 F2 72.8(3) . . . . ?
C7 C1 C2 F2 -54.4(4) . . . . ?
C6 C1 C2 C3 -49.8(4) . . . . ?
C7 C1 C2 C3 -176.9(3) . . . . ?
F2 C2 C3 C4 -72.8(4) . . . . ?
C1 C2 C3 C4 49.4(4) . . . . ?
F2 C2 C3 C15 55.4(4) . . . . ?
C1 C2 C3 C15 177.6(3) . . . . ?
C2 C3 C4 F4 74.5(3) . . . . ?
C15 C3 C4 F4 -52.1(4) . . . . ?
C2 C3 C4 C5 -48.8(4) . . . . ?
C15 C3 C4 C5 -175.5(3) . . . . ?
F4 C4 C5 C6 -74.6(3) . . . . ?
C3 C4 C5 C6 48.8(4) . . . . ?
F4 C4 C5 C23 53.8(4) . . . . ?
C3 C4 C5 C23 177.2(3) . . . . ?
C2 C1 C6 F6 -73.1(4) . . . . ?
C7 C1 C6 F6 54.6(4) . . . . ?
C2 C1 C6 C5 49.0(4) . . . . ?
C7 C1 C6 C5 176.7(3) . . . . ?
C4 C5 C6 F6 74.2(4) . . . . ?
C23 C5 C6 F6 -53.0(4) . . . . ?
C4 C5 C6 C1 -48.3(4) . . . . ?
C23 C5 C6 C1 -175.5(3) . . . . ?
C6 C1 C7 C8 171.8(3) . . . . ?
C2 C1 C7 C8 -60.3(4) . . . . ?
C1 C7 C8 C9 178.9(3) . . . . ?
C7 C8 C9 C10 62.3(4) . . . . ?
C7 C8 C9 C14 -173.8(3) . . . . ?
C14 C9 C10 C11 54.9(5) . . . . ?
C8 C9 C10 C11 178.4(4) . . . . ?
C9 C10 C11 C12 -56.8(5) . . . . ?
C10 C11 C12 C13 57.1(5) . . . . ?
C11 C12 C13 C14 -56.1(5) . . . . ?
C10 C9 C14 C13 -54.2(5) . . . . ?
C8 C9 C14 C13 -179.2(4) . . . . ?
C12 C13 C14 C9 55.0(5) . . . . ?
C4 C3 C15 C16 -59.8(4) . . . . ?
C2 C3 C15 C16 172.8(3) . . . . ?
C3 C15 C16 C17 -179.9(3) . . . . ?
C15 C16 C17 C18 59.9(5) . . . . ?
C15 C16 C17 C22 -176.0(4) . . . . ?
C16 C17 C18 C19 177.9(4) . . . . ?
C22 C17 C18 C19 53.7(5) . . . . ?
C17 C18 C19 C20 -55.8(5) . . . . ?
C18 C19 C20 C21 56.0(6) . . . . ?
C19 C20 C21 C22 -55.7(6) . . . . ?
C18 C17 C22 C21 -53.3(5) . . . . ?
C16 C17 C22 C21 -179.8(4) . . . . ?
C20 C21 C22 C17 55.4(6) . . . . ?
C4 C5 C23 C24 170.2(3) . . . . ?
C6 C5 C23 C24 -61.3(4) . . . . ?
C5 C23 C24 C25 -174.7(3) . . . . ?
C23 C24 C25 C30 -172.6(3) . . . . ?
C23 C24 C25 C26 63.8(4) . . . . ?
C30 C25 C26 C27 54.4(5) . . . . ?
C24 C25 C26 C27 179.8(4) . . . . ?
C25 C26 C27 C28 -54.3(6) . . . . ?
C26 C27 C28 C29 53.7(6) . . . . ?
C27 C28 C29 C30 -54.7(5) . . . . ?
C26 C25 C30 C29 -56.0(5) . . . . ?
C24 C25 C30 C29 179.0(3) . . . . ?
C28 C29 C30 C25 57.1(5) . . . . ?
