#------------------------------------------------------------------------------
#$Date: 2021-09-06 13:34:05 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268695 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/25/7242549.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_7242549
loop_
_publ_author_name
'Shu, Yuanhong'
'Ye, Kaiqi'
'Yue, Yuan'
'Sun, Jingbo'
'Wang, Haoran'
'Zhong, Jiangbin'
'Yang, Xiqiao'
'Gao, Hongqiang'
'Lu, Ran'
_publ_section_title
;
 Fluorine as a robust balancer for tuning the reactivity of
 topo-photoreactions of chalcones and the photomechanical effects of
 molecular crystals
;
_journal_issue                   34
_journal_name_full               CrystEngComm
_journal_page_first              5856
_journal_page_last               5868
_journal_paper_doi               10.1039/D1CE00086A
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C30 H18 Br2 F4 O2'
_chemical_formula_sum            'C30 H18 Br2 F4 O2'
_chemical_formula_weight         646.26
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-11-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-12-30 deposited with the CCDC.	2021-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.764(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.606(5)
_cell_length_b                   24.432(10)
_cell_length_c                   9.056(3)
_cell_measurement_reflns_used    7718
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.478
_cell_measurement_theta_min      2.733
_cell_volume                     2532.7(17)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      99.98
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_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  0.1153
_diffrn_reflns_av_unetI/netI     0.0997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            32886
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.900
_diffrn_reflns_theta_min         2.986
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.258
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.1
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_description       needle
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details
;
 Flack x determined using 1265 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.040(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5934
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.1053
_refine_ls_R_factor_gt           0.0456
_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)+(0.0287P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0908
_reflns_Friedel_coverage         0.983
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.975
_reflns_number_gt                3538
_reflns_number_total             5934
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00086a31.cif
_cod_data_source_block           D-2FChBr-4
_cod_depositor_comments
'Adding full bibliography for 7242537--7242549.cif.'
_cod_original_cell_volume        2532.6(16)
_cod_database_code               7242549
_shelx_shelxl_version_number     2014/7
_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   0.990
_shelx_estimated_absorpt_t_min   0.112
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C14(H14)
2.b Aromatic/amide H refined with riding coordinates:
 C0AA(H0AA), C3(H3), C9(H9), C10(H10), C13(H13), C16(H16), C18(H18), C20(H20),
 C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, 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
Br1 Br 0.56325(7) 0.93154(3) 0.07848(10) 0.0682(3) Uani 1 1 d . . . . .
Br2 Br 0.04043(7) 0.87516(4) 0.63093(9) 0.0729(3) Uani 1 1 d . . . . .
O1 O 0.7752(4) 0.7402(2) 0.6665(7) 0.0673(16) Uani 1 1 d . . . . .
F2 F 0.1717(5) 0.5801(2) 0.2054(8) 0.126(3) Uani 1 1 d . . . . .
F3 F 0.3834(5) 0.4756(2) 0.6584(8) 0.0941(16) Uani 1 1 d . . . . .
F4 F 0.6672(5) 0.4976(2) 0.4273(8) 0.107(2) Uani 1 1 d . . . . .
F5 F 0.9583(4) 0.5480(2) 0.9251(8) 0.112(2) Uani 1 1 d . . . . .
O6 O 0.5784(4) 0.7863(2) 0.7512(6) 0.0606(14) Uani 1 1 d . . . . .
C1 C 0.4114(5) 0.6166(3) 0.5754(9) 0.0406(18) Uani 1 1 d . . . . .
C0AA C 0.2744(7) 0.5269(4) 0.4277(12) 0.067(2) Uani 1 1 d . . . . .
H0AA H 0.2272 0.4961 0.3772 0.081 Uiso 1 1 calc R . . . .
C2 C 0.3619(7) 0.5236(3) 0.5785(11) 0.058(2) Uani 1 1 d . . . . .
C3 C 0.4291(6) 0.5674(3) 0.6571(9) 0.0476(17) Uani 1 1 d . . . . .
H3 H 0.4868 0.5640 0.7656 0.057 Uiso 1 1 calc R . . . .
C4 C 0.4881(5) 0.6636(2) 0.6630(8) 0.0363(15) Uani 1 1 d . . . . .
H4 H 0.4838 0.6706 0.7691 0.044 Uiso 1 1 calc R . . . .
C5 C 0.4750(5) 0.7177(2) 0.5662(8) 0.0364(15) Uani 1 1 d . . . . .
H5 H 0.4038 0.7185 0.4608 0.044 Uiso 1 1 calc R . . . .
C6 C 0.5884(5) 0.7025(2) 0.5466(8) 0.0373(16) Uani 1 1 d . . . . .
H6 H 0.5667 0.6820 0.4423 0.045 Uiso 1 1 calc R . . . .
C7 C 0.6776(5) 0.7446(3) 0.5609(9) 0.0433(17) Uani 1 1 d . . . . .
C8 C 0.6482(5) 0.7880(3) 0.4395(8) 0.0409(16) Uani 1 1 d . . . . .
C9 C 0.5375(5) 0.7953(3) 0.3168(8) 0.0453(17) Uani 1 1 d . . . . .
H9 H 0.4776 0.7702 0.3081 0.054 Uiso 1 1 calc R . . . .
C10 C 0.5115(6) 0.8369(3) 0.2093(8) 0.0501(19) Uani 1 1 d . . . . .
H10 H 0.4342 0.8415 0.1280 0.060 Uiso 1 1 calc R . . . .
C11 C 0.5979(5) 0.8719(3) 0.2199(8) 0.0453(17) Uani 1 1 d . . . . .
C12 C 0.2572(7) 0.5752(4) 0.3527(12) 0.071(3) Uani 1 1 d . . . . .
C13 C 0.3233(6) 0.6206(3) 0.4212(10) 0.056(2) Uani 1 1 d . . . . .
H13 H 0.3086 0.6542 0.3633 0.067 Uiso 1 1 calc R . . . .
C14 C 0.6185(5) 0.6616(3) 0.6850(7) 0.0377(16) Uani 1 1 d . . . . .
H14 H 0.6665 0.6815 0.7882 0.045 Uiso 1 1 calc R . . . .
C15 C 0.6829(5) 0.6114(3) 0.6823(8) 0.0386(16) Uani 1 1 d . . . . .
C16 C 0.7908(5) 0.6008(3) 0.8093(8) 0.0490(19) Uani 1 1 d . . . . .
H16 H 0.8215 0.6244 0.9010 0.059 Uiso 1 1 calc R . . . .
C17 C 0.8518(6) 0.5560(3) 0.7997(12) 0.062(2) Uani 1 1 d . . . . .
C18 C 0.8153(7) 0.5212(3) 0.6767(12) 0.065(2) Uani 1 1 d . . . . .
H18 H 0.8605 0.4904 0.6739 0.078 Uiso 1 1 calc R . . . .
C19 C 0.7090(7) 0.5320(3) 0.5546(11) 0.062(2) Uani 1 1 d . . . . .
C20 C 0.6427(6) 0.5758(3) 0.5532(9) 0.0499(19) Uani 1 1 d . . . . .
H20 H 0.5693 0.5818 0.4641 0.060 Uiso 1 1 calc R . . . .
C21 C 0.4857(5) 0.7660(3) 0.6699(8) 0.0411(17) Uani 1 1 d . . . . .
C22 C 0.3776(5) 0.7886(3) 0.6721(8) 0.0391(16) Uani 1 1 d . . . . .
C23 C 0.2697(6) 0.7617(3) 0.6031(9) 0.0473(18) Uani 1 1 d . . . . .
H23 H 0.2652 0.7259 0.5598 0.057 Uiso 1 1 calc R . . . .
C24 C 0.1708(6) 0.7864(3) 0.5976(8) 0.0474(18) Uani 1 1 d . . . . .
H24 H 0.0980 0.7677 0.5530 0.057 Uiso 1 1 calc R . . . .
C25 C 0.1778(6) 0.8380(3) 0.6568(8) 0.0495(18) Uani 1 1 d . . . . .
C26 C 0.2821(6) 0.8647(3) 0.7295(9) 0.058(2) Uani 1 1 d . . . . .
H26 H 0.2857 0.9004 0.7731 0.070 Uiso 1 1 calc R . . . .
C27 C 0.3819(6) 0.8391(3) 0.7389(9) 0.0521(19) Uani 1 1 d . . . . .
H27 H 0.4552 0.8569 0.7929 0.063 Uiso 1 1 calc R . . . .
C28 C 0.7345(5) 0.8235(3) 0.4445(10) 0.062(2) Uani 1 1 d . . . . .
H28 H 0.8119 0.8190 0.5256 0.074 Uiso 1 1 calc R . . . .
C29 C 0.7106(6) 0.8649(3) 0.3350(10) 0.064(2) Uani 1 1 d . . . . .
H29 H 0.7710 0.8887 0.3379 0.077 Uiso 1 1 calc R . . . .
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'
Br Br -0.2901 2.4595 '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'
O O 0.0106 0.0060 '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
C3 C1 C4 117.4(6) . . ?
C13 C1 C3 119.0(7) . . ?
C13 C1 C4 123.5(7) . . ?
C2 C0AA H0AA 121.4 . . ?
C12 C0AA H0AA 121.4 . . ?
C12 C0AA C2 117.2(7) . . ?
F3 C2 C0AA 119.4(8) . . ?
F3 C2 C3 117.5(8) . . ?
C0AA C2 C3 123.1(7) . . ?
C1 C3 H3 120.7 . . ?
C2 C3 C1 118.5(7) . . ?
C2 C3 H3 120.7 . . ?
C1 C4 H4 111.0 . . ?
C1 C4 C5 117.4(5) . . ?
C1 C4 C14 117.0(5) . . ?
C5 C4 H4 111.0 . . ?
C5 C4 C14 87.5(5) . . ?
C14 C4 H4 111.0 . . ?
C4 C5 H5 113.3 . . ?
C4 C5 C6 88.6(4) . . ?
C6 C5 H5 113.3 . . ?
C21 C5 C4 111.2(6) . . ?
C21 C5 H5 113.3 . . ?
C21 C5 C6 114.8(5) . . ?
C5 C6 H6 109.0 . . ?
C7 C6 C5 121.4(5) . . ?
C7 C6 H6 109.0 . . ?
C7 C6 C14 117.6(5) . . ?
C14 C6 C5 89.2(5) . . ?
C14 C6 H6 109.0 . . ?
O1 C7 C6 119.4(6) . . ?
O1 C7 C8 120.9(6) . . ?
C8 C7 C6 119.5(5) . . ?
C9 C8 C7 123.4(6) . . ?
C28 C8 C7 119.0(6) . . ?
C28 C8 C9 117.5(6) . . ?
C8 C9 H9 118.8 . . ?
C10 C9 C8 122.3(6) . . ?
C10 C9 H9 118.8 . . ?
C9 C10 H10 120.7 . . ?
C9 C10 C11 118.6(6) . . ?
C11 C10 H10 120.7 . . ?
C10 C11 Br1 119.6(5) . . ?
C10 C11 C29 121.2(7) . . ?
C29 C11 Br1 119.2(5) . . ?
F2 C12 C0AA 118.9(8) . . ?
F2 C12 C13 117.9(8) . . ?
C0AA C12 C13 123.2(8) . . ?
C1 C13 H13 120.6 . . ?
C12 C13 C1 118.8(8) . . ?
C12 C13 H13 120.6 . . ?
C4 C14 H14 107.2 . . ?
C6 C14 C4 89.4(4) . . ?
C6 C14 H14 107.2 . . ?
C15 C14 C4 125.1(5) . . ?
C15 C14 C6 118.7(6) . . ?
C15 C14 H14 107.2 . . ?
C16 C15 C14 119.7(6) . . ?
C20 C15 C14 122.1(6) . . ?
C20 C15 C16 118.1(6) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 C15 118.7(7) . . ?
C17 C16 H16 120.6 . . ?
C16 C17 F5 116.6(8) . . ?
C18 C17 F5 119.0(8) . . ?
C18 C17 C16 124.4(7) . . ?
C17 C18 H18 122.0 . . ?
C17 C18 C19 115.9(7) . . ?
C19 C18 H18 122.0 . . ?
F4 C19 C18 118.4(8) . . ?
F4 C19 C20 117.9(7) . . ?
C20 C19 C18 123.8(8) . . ?
C15 C20 H20 120.5 . . ?
C19 C20 C15 119.1(6) . . ?
C19 C20 H20 120.5 . . ?
O6 C21 C5 121.8(6) . . ?
O6 C21 C22 120.3(6) . . ?
C22 C21 C5 117.9(5) . . ?
C23 C22 C21 123.1(6) . . ?
C27 C22 C21 118.6(6) . . ?
C27 C22 C23 118.2(6) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.6(7) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 120.4 . . ?
C25 C24 C23 119.2(6) . . ?
C25 C24 H24 120.4 . . ?
C24 C25 Br2 119.6(5) . . ?
C24 C25 C26 121.6(6) . . ?
C26 C25 Br2 118.7(6) . . ?
C25 C26 H26 120.5 . . ?
C25 C26 C27 119.0(7) . . ?
C27 C26 H26 120.5 . . ?
C22 C27 C26 121.2(6) . . ?
C22 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C8 C28 H28 119.5 . . ?
C29 C28 C8 120.9(6) . . ?
C29 C28 H28 119.5 . . ?
C11 C29 H29 120.4 . . ?
C28 C29 C11 119.3(6) . . ?
C28 C29 H29 120.4 . . ?
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
Br1 C11 1.866(7) . ?
Br2 C25 1.880(7) . ?
O1 C7 1.206(7) . ?
F2 C12 1.324(10) . ?
F3 C2 1.345(9) . ?
F4 C19 1.343(9) . ?
F5 C17 1.362(9) . ?
O6 C21 1.197(7) . ?
C1 C3 1.380(10) . ?
C1 C4 1.496(9) . ?
C1 C13 1.376(9) . ?
C0AA H0AA 0.9500 . ?
C0AA C2 1.351(11) . ?
C0AA C12 1.332(12) . ?
C2 C3 1.364(10) . ?
C3 H3 0.9500 . ?
C4 H4 1.0000 . ?
C4 C5 1.556(9) . ?
C4 C14 1.571(8) . ?
C5 H5 1.0000 . ?
C5 C6 1.558(9) . ?
C5 C21 1.479(9) . ?
C6 H6 1.0000 . ?
C6 C7 1.488(9) . ?
C6 C14 1.521(9) . ?
C7 C8 1.460(9) . ?
C8 C9 1.384(8) . ?
C8 C28 1.378(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.348(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.358(9) . ?
C11 C29 1.376(9) . ?
C12 C13 1.370(10) . ?
C13 H13 0.9500 . ?
C14 H14 1.0000 . ?
C14 C15 1.478(9) . ?
C15 C16 1.389(8) . ?
C15 C20 1.372(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.361(11) . ?
C17 C18 1.321(11) . ?
C18 H18 0.9500 . ?
C18 C19 1.359(11) . ?
C19 C20 1.355(10) . ?
C20 H20 0.9500 . ?
C21 C22 1.478(9) . ?
C22 C23 1.400(9) . ?
C22 C27 1.365(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.368(9) . ?
C24 H24 0.9500 . ?
C24 C25 1.358(10) . ?
C25 C26 1.364(10) . ?
C26 H26 0.9500 . ?
C26 C27 1.376(10) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.359(10) . ?
C29 H29 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
Br1 C11 C29 C28 175.9(7) . . . . ?
Br2 C25 C26 C27 -175.6(6) . . . . ?
O1 C7 C8 C9 -179.2(7) . . . . ?
O1 C7 C8 C28 1.5(11) . . . . ?
F2 C12 C13 C1 178.9(8) . . . . ?
F3 C2 C3 C1 177.7(7) . . . . ?
F4 C19 C20 C15 179.5(7) . . . . ?
F5 C17 C18 C19 -179.0(8) . . . . ?
O6 C21 C22 C23 -168.6(7) . . . . ?
O6 C21 C22 C27 13.9(10) . . . . ?
C1 C4 C5 C6 -102.3(6) . . . . ?
C1 C4 C5 C21 141.6(6) . . . . ?
C1 C4 C14 C6 102.2(6) . . . . ?
C1 C4 C14 C15 -23.2(9) . . . . ?
C0AA C2 C3 C1 -3.7(12) . . . . ?
C0AA C12 C13 C1 -0.5(15) . . . . ?
C2 C0AA C12 F2 -179.4(8) . . . . ?
C2 C0AA C12 C13 0.0(15) . . . . ?
C3 C1 C4 C5 175.2(6) . . . . ?
C3 C1 C4 C14 73.2(9) . . . . ?
C3 C1 C13 C12 -1.1(13) . . . . ?
C4 C1 C3 C2 -178.6(7) . . . . ?
C4 C1 C13 C12 -179.2(8) . . . . ?
C4 C5 C6 C7 -139.9(6) . . . . ?
C4 C5 C6 C14 -17.6(5) . . . . ?
C4 C5 C21 O6 87.8(8) . . . . ?
C4 C5 C21 C22 -91.6(7) . . . . ?
C4 C14 C15 C16 -127.8(7) . . . . ?
C4 C14 C15 C20 55.8(10) . . . . ?
C5 C4 C14 C6 -17.5(5) . . . . ?
C5 C4 C14 C15 -142.9(6) . . . . ?
C5 C6 C7 O1 118.5(7) . . . . ?
C5 C6 C7 C8 -66.2(9) . . . . ?
C5 C6 C14 C4 17.4(5) . . . . ?
C5 C6 C14 C15 148.0(5) . . . . ?
C5 C21 C22 C23 10.9(10) . . . . ?
C5 C21 C22 C27 -166.6(7) . . . . ?
C6 C5 C21 O6 -10.8(9) . . . . ?
C6 C5 C21 C22 169.8(5) . . . . ?
C6 C7 C8 C9 5.6(10) . . . . ?
C6 C7 C8 C28 -173.7(7) . . . . ?
C6 C14 C15 C16 120.5(7) . . . . ?
C6 C14 C15 C20 -55.9(8) . . . . ?
C7 C6 C14 C4 143.0(6) . . . . ?
C7 C6 C14 C15 -86.5(7) . . . . ?
C7 C8 C9 C10 177.7(7) . . . . ?
C7 C8 C28 C29 -179.2(8) . . . . ?
C8 C9 C10 C11 1.6(12) . . . . ?
C8 C28 C29 C11 1.4(13) . . . . ?
C9 C8 C28 C29 1.5(12) . . . . ?
C9 C10 C11 Br1 -177.4(6) . . . . ?
C9 C10 C11 C29 1.4(12) . . . . ?
C10 C11 C29 C28 -2.9(13) . . . . ?
C12 C0AA C2 F3 -179.3(8) . . . . ?
C12 C0AA C2 C3 2.2(13) . . . . ?
C13 C1 C3 C2 3.1(11) . . . . ?
C13 C1 C4 C5 -6.6(10) . . . . ?
C13 C1 C4 C14 -108.6(8) . . . . ?
C14 C4 C5 C6 17.0(5) . . . . ?
C14 C4 C5 C21 -99.1(5) . . . . ?
C14 C6 C7 O1 11.0(10) . . . . ?
C14 C6 C7 C8 -173.7(6) . . . . ?
C14 C15 C16 C17 -176.2(7) . . . . ?
C14 C15 C20 C19 176.5(7) . . . . ?
C15 C16 C17 F5 178.5(7) . . . . ?
C15 C16 C17 C18 -0.2(13) . . . . ?
C16 C15 C20 C19 0.1(10) . . . . ?
C16 C17 C18 C19 -0.4(14) . . . . ?
C17 C18 C19 F4 -179.4(8) . . . . ?
C17 C18 C19 C20 0.9(14) . . . . ?
C18 C19 C20 C15 -0.8(13) . . . . ?
C20 C15 C16 C17 0.3(11) . . . . ?
C21 C5 C6 C7 -27.2(9) . . . . ?
C21 C5 C6 C14 95.1(6) . . . . ?
C21 C22 C23 C24 -175.0(6) . . . . ?
C21 C22 C27 C26 173.3(7) . . . . ?
C22 C23 C24 C25 1.4(11) . . . . ?
C23 C22 C27 C26 -4.4(11) . . . . ?
C23 C24 C25 Br2 173.8(5) . . . . ?
C23 C24 C25 C26 -3.6(11) . . . . ?
C24 C25 C26 C27 1.8(11) . . . . ?
C25 C26 C27 C22 2.3(12) . . . . ?
C27 C22 C23 C24 2.5(11) . . . . ?
C28 C8 C9 C10 -3.0(11) . . . . ?
