#------------------------------------------------------------------------------
#$Date: 2021-09-06 13:34:05 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268695 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/25/7242547.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_7242547
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 H20 Br2 F2 O2'
_chemical_formula_sum            'C30 H20 Br2 F2 O2'
_chemical_formula_weight         610.28
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-03-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-03-11 deposited with the CCDC.	2021-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   25.2955(18)
_cell_length_b                   11.9432(9)
_cell_length_c                   34.778(2)
_cell_measurement_reflns_used    9935
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.418
_cell_measurement_theta_min      3.014
_cell_volume                     10506.8(12)
_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      99.92
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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  0.0589
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            126289
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.503
_diffrn_reflns_theta_min         2.843
_exptl_absorpt_coefficient_mu    3.126
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_description       block
_exptl_crystal_F_000             4864
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.948
_refine_diff_density_min         -0.977
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         12052
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0242P)²+10.9720P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0680
_refine_ls_wR_factor_ref         0.0741
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9412
_reflns_number_total             12052
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00086a31.cif
_cod_data_source_block           D-1FChBr-4
_cod_depositor_comments
'Adding full bibliography for 7242537--7242549.cif.'
_cod_original_cell_volume        10506.6(13)
_cod_database_code               7242547
_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   0.725
_shelx_estimated_absorpt_t_min   0.687
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C23A(H23A), C8(H8), C23(H23), C24(H24), C9(H9), C24A(H24A), C8A(H8A), C9A(H9A)
2.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C2(H2), C5A(H5A), C3A(H3A), C6A(H6A), C5(H5), C18(H18), C15A(H15A),
 C11(H11), C26(H26), C20(H20), C18A(H18A), C29(H29), C17A(H17A), C6(H6),
 C14(H14), C17(H17), C30A(H30A), C2A(H2A), C11A(H11A), C14A(H14A), C29A(H29A),
 C27(H27), C21(H21), C12(H12), C26A(H26A), C3(H3), C30(H30), C20A(H20A),
 C21A(H21A), C12A(H12A), C27A(H27A)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-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
Br1A Br 0.56099(2) 0.09531(2) 0.05934(2) 0.02725(6) Uani 1 1 d . . . . .
Br1 Br 0.56529(2) 0.89435(2) 0.57814(2) 0.03100(6) Uani 1 1 d . . . . .
Br2A Br 0.64309(2) 0.34660(3) 0.32633(2) 0.05114(9) Uani 1 1 d . . . . .
Br2 Br 0.63185(2) 0.73383(3) 0.30278(2) 0.05754(11) Uani 1 1 d . . . . .
F1 F 1.02094(5) 1.32273(14) 0.50263(4) 0.0400(4) Uani 1 1 d . . . . .
C1 C 0.62105(9) 0.98059(19) 0.55686(6) 0.0235(5) Uani 1 1 d . . . . .
O2A O 0.70518(7) -0.09562(15) 0.20914(5) 0.0332(4) Uani 1 1 d . . . . .
O1 O 0.74260(7) 1.27053(13) 0.50232(5) 0.0316(4) Uani 1 1 d . . . . .
C4 C 0.70094(9) 1.10286(18) 0.52255(6) 0.0204(4) Uani 1 1 d . . . . .
O2 O 0.69450(7) 1.14084(15) 0.43399(5) 0.0381(4) Uani 1 1 d . . . . .
F1A F 1.02586(6) -0.29295(17) 0.13732(6) 0.0608(5) Uani 1 1 d . . . . .
C15 C 0.90939(9) 1.13769(19) 0.48802(6) 0.0238(5) Uani 1 1 d . . . . .
H15 H 0.8988 1.0638 0.4945 0.029 Uiso 1 1 calc R . . . .
C10 C 0.87533(9) 1.20577(18) 0.46690(6) 0.0213(5) Uani 1 1 d . . . . .
C1A C 0.61968(9) 0.02502(19) 0.08343(6) 0.0216(5) Uani 1 1 d . . . . .
C23A C 0.77677(8) 0.02197(18) 0.19012(6) 0.0209(4) Uani 1 1 d . . . . .
H23A H 0.7776 0.1016 0.1813 0.025 Uiso 1 1 calc R . . . .
F2 F 0.99232(6) 0.78546(14) 0.40044(5) 0.0484(4) Uani 1 1 d . . . . .
C8 C 0.78470(9) 1.10259(18) 0.48121(6) 0.0208(4) Uani 1 1 d . . . . .
H8 H 0.8062 1.0599 0.5004 0.025 Uiso 1 1 calc R . . . .
C10A C 0.88222(9) -0.1672(2) 0.17244(6) 0.0251(5) Uani 1 1 d . . . . .
C22A C 0.72830(9) -0.0073(2) 0.21328(6) 0.0250(5) Uani 1 1 d . . . . .
C25 C 0.86325(8) 0.98741(18) 0.42001(6) 0.0200(4) Uani 1 1 d . . . . .
O1A O 0.75148(7) -0.23707(14) 0.14104(5) 0.0332(4) Uani 1 1 d . . . . .
C22 C 0.71803(9) 1.0541(2) 0.42717(6) 0.0242(5) Uani 1 1 d . . . . .
C23 C 0.76796(8) 1.02297(18) 0.44803(6) 0.0199(4) Uani 1 1 d . . . . .
H23 H 0.7699 0.9419 0.4550 0.024 Uiso 1 1 calc R . . . .
C2 C 0.61312(9) 1.0936(2) 0.54950(7) 0.0257(5) Uani 1 1 d . . . . .
H2 H 0.5807 1.1288 0.5561 0.031 Uiso 1 1 calc R . . . .
C16 C 0.65887(11) 0.8319(3) 0.34114(7) 0.0380(7) Uani 1 1 d . . . . .
C5A C 0.70450(9) 0.03753(19) 0.11313(7) 0.0259(5) Uani 1 1 d . . . . .
H5A H 0.7340 0.0809 0.1211 0.031 Uiso 1 1 calc R . . . .
C24 C 0.81683(8) 1.06517(17) 0.42418(6) 0.0191(4) Uani 1 1 d . . . . .
H24 H 0.8052 1.0931 0.3984 0.023 Uiso 1 1 calc R . . . .
C3A C 0.66119(9) -0.14104(19) 0.10679(6) 0.0256(5) Uani 1 1 d . . . . .
H3A H 0.6609 -0.2198 0.1106 0.031 Uiso 1 1 calc R . . . .
C6A C 0.66195(9) 0.08950(19) 0.09538(7) 0.0264(5) Uani 1 1 d . . . . .
H6A H 0.6619 0.1682 0.0915 0.032 Uiso 1 1 calc R . . . .
C9 C 0.82198(9) 1.16625(18) 0.45367(6) 0.0209(5) Uani 1 1 d . . . . .
H9 H 0.8024 1.2319 0.4429 0.025 Uiso 1 1 calc R . . . .
C5 C 0.70789(9) 0.98958(19) 0.53074(7) 0.0261(5) Uani 1 1 d . . . . .
H5 H 0.7404 0.9541 0.5245 0.031 Uiso 1 1 calc R . . . .
C7 C 0.74263(9) 1.16855(18) 0.50202(6) 0.0217(5) Uani 1 1 d . . . . .
C19A C 0.71029(9) 0.0775(2) 0.24232(7) 0.0267(5) Uani 1 1 d . . . . .
C13 C 0.97316(9) 1.2837(2) 0.49032(7) 0.0282(5) Uani 1 1 d . . . . .
C18 C 0.64993(10) 0.9976(2) 0.37902(7) 0.0343(6) Uani 1 1 d . . . . .
H18 H 0.6303 1.0622 0.3861 0.041 Uiso 1 1 calc R . . . .
C15A C 0.91642(10) -0.1039(2) 0.15035(7) 0.0316(6) Uani 1 1 d . . . . .
H15A H 0.9065 -0.0301 0.1432 0.038 Uiso 1 1 calc R . . . .
C11 C 0.89228(9) 1.3138(2) 0.45806(7) 0.0292(5) Uani 1 1 d . . . . .
H11 H 0.8696 1.3615 0.4438 0.035 Uiso 1 1 calc R . . . .
C26 C 0.90426(9) 1.02216(19) 0.39604(7) 0.0240(5) Uani 1 1 d . . . . .
H26 H 0.9020 1.0931 0.3838 0.029 Uiso 1 1 calc R . . . .
C20 C 0.72782(10) 0.8817(2) 0.38498(6) 0.0272(5) Uani 1 1 d . . . . .
H20 H 0.7612 0.8668 0.3964 0.033 Uiso 1 1 calc R . . . .
C18A C 0.66158(10) 0.0598(2) 0.26070(7) 0.0350(6) Uani 1 1 d . . . . .
H18A H 0.6423 -0.0071 0.2561 0.042 Uiso 1 1 calc R . . . .
C29 C 0.91101(10) 0.8152(2) 0.43164(7) 0.0315(6) Uani 1 1 d . . . . .
H29 H 0.9137 0.7442 0.4438 0.038 Uiso 1 1 calc R . . . .
C17A C 0.64173(11) 0.1400(3) 0.28557(7) 0.0393(7) Uani 1 1 d . . . . .
H17A H 0.6084 0.1292 0.2976 0.047 Uiso 1 1 calc R . . . .
C6 C 0.66783(10) 0.9282(2) 0.54793(7) 0.0290(5) Uani 1 1 d . . . . .
H6 H 0.6727 0.8510 0.5535 0.035 Uiso 1 1 calc R . . . .
C7A C 0.74895(9) -0.13509(19) 0.13985(6) 0.0240(5) Uani 1 1 d . . . . .
C14 C 0.95877(9) 1.1763(2) 0.49977(6) 0.0256(5) Uani 1 1 d . . . . .
H14 H 0.9820 1.1295 0.5140 0.031 Uiso 1 1 calc R . . . .
C17 C 0.62986(11) 0.9242(3) 0.35161(7) 0.0411(7) Uani 1 1 d . . . . .
H17 H 0.5963 0.9378 0.3402 0.049 Uiso 1 1 calc R . . . .
C24A C 0.82771(9) -0.0146(2) 0.21293(6) 0.0242(5) Uani 1 1 d . . . . .
H24A H 0.8186 -0.0358 0.2399 0.029 Uiso 1 1 calc R . . . .
C4A C 0.70438(9) -0.07789(18) 0.11931(6) 0.0216(5) Uani 1 1 d . . . . .
C30A C 0.87611(10) 0.1621(2) 0.19106(8) 0.0366(6) Uani 1 1 d . . . . .
H30A H 0.8461 0.1837 0.1764 0.044 Uiso 1 1 calc R . . . .
C25A C 0.87435(9) 0.0639(2) 0.21221(7) 0.0275(5) Uani 1 1 d . . . . .
C2A C 0.61888(10) -0.0900(2) 0.08886(7) 0.0272(5) Uani 1 1 d . . . . .
H2A H 0.5896 -0.1331 0.0804 0.033 Uiso 1 1 calc R . . . .
C28 C 0.94985(9) 0.8526(2) 0.40769(7) 0.0299(5) Uani 1 1 d . . . . .
C11A C 0.89721(11) -0.2757(2) 0.18225(8) 0.0357(6) Uani 1 1 d . . . . .
H11A H 0.8741 -0.3209 0.1971 0.043 Uiso 1 1 calc R . . . .
C14A C 0.96505(10) -0.1456(2) 0.13839(8) 0.0362(6) Uani 1 1 d . . . . .
H14A H 0.9883 -0.1013 0.1233 0.043 Uiso 1 1 calc R . . . .
C19 C 0.69902(9) 0.9764(2) 0.39614(6) 0.0254(5) Uani 1 1 d . . . . .
C16A C 0.67081(11) 0.2360(2) 0.29271(7) 0.0360(6) Uani 1 1 d . . . . .
C8A C 0.79154(9) -0.06387(18) 0.15825(6) 0.0216(5) Uani 1 1 d . . . . .
H8A H 0.8122 -0.0251 0.1377 0.026 Uiso 1 1 calc R . . . .
C29A C 0.92087(11) 0.2299(3) 0.19084(9) 0.0497(8) Uani 1 1 d . . . . .
H29A H 0.9218 0.2966 0.1760 0.060 Uiso 1 1 calc R . . . .
C27 C 0.94817(9) 0.9554(2) 0.38966(7) 0.0292(5) Uani 1 1 d . . . . .
H27 H 0.9761 0.9796 0.3734 0.035 Uiso 1 1 calc R . . . .
C21 C 0.70762(11) 0.8093(2) 0.35721(7) 0.0329(6) Uani 1 1 d . . . . .
H21 H 0.7272 0.7453 0.3494 0.039 Uiso 1 1 calc R . . . .
C12 C 0.94137(10) 1.3538(2) 0.46951(7) 0.0336(6) Uani 1 1 d . . . . .
H12 H 0.9525 1.4275 0.4631 0.040 Uiso 1 1 calc R . . . .
C26A C 0.91889(10) 0.0351(3) 0.23396(8) 0.0408(7) Uani 1 1 d . . . . .
H26A H 0.9185 -0.0314 0.2490 0.049 Uiso 1 1 calc R . . . .
C9A C 0.83001(9) -0.12229(19) 0.18617(6) 0.0234(5) Uani 1 1 d . . . . .
H9A H 0.8106 -0.1843 0.1993 0.028 Uiso 1 1 calc R . . . .
C3 C 0.65335(9) 1.15373(19) 0.53232(7) 0.0249(5) Uani 1 1 d . . . . .
H3 H 0.6484 1.2311 0.5271 0.030 Uiso 1 1 calc R . . . .
C13A C 0.97837(10) -0.2519(3) 0.14896(8) 0.0391(7) Uani 1 1 d . . . . .
C30 C 0.86735(9) 0.88336(19) 0.43792(7) 0.0255(5) Uani 1 1 d . . . . .
H30 H 0.8400 0.8588 0.4546 0.031 Uiso 1 1 calc R . . . .
C20A C 0.73895(9) 0.1741(2) 0.25023(6) 0.0272(5) Uani 1 1 d . . . . .
H20A H 0.7721 0.1857 0.2381 0.033 Uiso 1 1 calc R . . . .
C21A C 0.71971(10) 0.2540(2) 0.27573(6) 0.0302(5) Uani 1 1 d . . . . .
H21A H 0.7396 0.3194 0.2814 0.036 Uiso 1 1 calc R . . . .
C12A C 0.94569(12) -0.3186(3) 0.17051(9) 0.0450(7) Uani 1 1 d . . . . .
H12A H 0.9559 -0.3925 0.1773 0.054 Uiso 1 1 calc R . . . .
F2A F 1.00739(8) 0.2644(2) 0.21258(7) 0.0902(8) Uani 1 1 d . . . . .
C27A C 0.96360(11) 0.1023(3) 0.23386(9) 0.0563(9) Uani 1 1 d . . . . .
H27A H 0.9939 0.0820 0.2484 0.068 Uiso 1 1 calc R . . . .
C28A C 0.96332(12) 0.1985(3) 0.21248(10) 0.0578(9) Uani 1 1 d . . . . .
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'
Br Br -0.2901 2.4595 '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 C1 Br1 119.50(18) . . ?
C6 C1 Br1 118.79(18) . . ?
C6 C1 C2 121.7(2) . . ?
C5 C4 C7 121.2(2) . . ?
C3 C4 C5 118.9(2) . . ?
C3 C4 C7 119.8(2) . . ?
C14 C15 C10 121.0(2) . . ?
C15 C10 C9 122.2(2) . . ?
C11 C10 C15 117.8(2) . . ?
C11 C10 C9 120.0(2) . . ?
C6A C1A Br1A 119.40(17) . . ?
C6A C1A C2A 121.5(2) . . ?
C2A C1A Br1A 119.10(17) . . ?
C22A C23A C24A 109.38(17) . . ?
C22A C23A C8A 115.04(19) . . ?
C8A C23A C24A 88.82(16) . . ?
C9 C8 C23 90.42(16) . . ?
C7 C8 C23 118.91(18) . . ?
C7 C8 C9 118.11(18) . . ?
C15A C10A C11A 118.3(2) . . ?
C15A C10A C9A 122.1(2) . . ?
C11A C10A C9A 119.6(2) . . ?
O2A C22A C23A 122.0(2) . . ?
O2A C22A C19A 121.3(2) . . ?
C19A C22A C23A 116.7(2) . . ?
C26 C25 C24 117.0(2) . . ?
C30 C25 C24 124.4(2) . . ?
C30 C25 C26 118.5(2) . . ?
O2 C22 C23 121.8(2) . . ?
O2 C22 C19 120.6(2) . . ?
C19 C22 C23 117.6(2) . . ?
C8 C23 C24 88.92(16) . . ?
C22 C23 C8 115.84(18) . . ?
C22 C23 C24 109.08(17) . . ?
C3 C2 C1 118.6(2) . . ?
C17 C16 Br2 119.2(2) . . ?
C17 C16 C21 121.8(2) . . ?
C21 C16 Br2 119.0(2) . . ?
C6A C5A C4A 120.6(2) . . ?
C25 C24 C23 117.84(18) . . ?
C25 C24 C9 117.85(17) . . ?
C23 C24 C9 88.14(15) . . ?
C2A C3A C4A 120.6(2) . . ?
C1A C6A C5A 119.0(2) . . ?
C10 C9 C8 120.91(18) . . ?
C10 C9 C24 120.66(18) . . ?
C8 C9 C24 88.63(16) . . ?
C6 C5 C4 120.6(2) . . ?
O1 C7 C4 121.3(2) . . ?
O1 C7 C8 121.8(2) . . ?
C4 C7 C8 116.89(18) . . ?
C18A C19A C22A 118.1(2) . . ?
C20A C19A C22A 122.3(2) . . ?
C20A C19A C18A 119.5(2) . . ?
F1 C13 C14 118.6(2) . . ?
F1 C13 C12 118.6(2) . . ?
C12 C13 C14 122.9(2) . . ?
C17 C18 C19 120.1(3) . . ?
C10A C15A C14A 121.6(2) . . ?
C12 C11 C10 122.0(2) . . ?
C27 C26 C25 121.4(2) . . ?
C21 C20 C19 120.2(2) . . ?
C17A C18A C19A 119.9(3) . . ?
C28 C29 C30 118.5(2) . . ?
C16A C17A C18A 119.5(2) . . ?
C1 C6 C5 119.1(2) . . ?
O1A C7A C4A 120.7(2) . . ?
O1A C7A C8A 120.6(2) . . ?
C4A C7A C8A 118.70(19) . . ?
C13 C14 C15 118.5(2) . . ?
C16 C17 C18 119.5(3) . . ?
C23A C24A C9A 87.68(16) . . ?
C25A C24A C23A 117.32(19) . . ?
C25A C24A C9A 117.74(18) . . ?
C5A C4A C3A 119.1(2) . . ?
C5A C4A C7A 121.5(2) . . ?
C3A C4A C7A 119.4(2) . . ?
C25A C30A C29A 121.5(3) . . ?
C30A C25A C24A 124.1(2) . . ?
C30A C25A C26A 118.0(2) . . ?
C26A C25A C24A 117.9(2) . . ?
C3A C2A C1A 119.2(2) . . ?
F2 C28 C27 117.6(2) . . ?
C29 C28 F2 119.2(2) . . ?
C29 C28 C27 123.2(2) . . ?
C12A C11A C10A 120.7(3) . . ?
C13A C14A C15A 118.1(3) . . ?
C18 C19 C22 118.5(2) . . ?
C20 C19 C22 122.1(2) . . ?
C20 C19 C18 119.3(2) . . ?
C17A C16A Br2A 119.4(2) . . ?
C17A C16A C21A 121.7(2) . . ?
C21A C16A Br2A 118.9(2) . . ?
C7A C8A C23A 120.03(18) . . ?
C7A C8A C9A 117.45(19) . . ?
C9A C8A C23A 90.06(16) . . ?
C28A C29A C30A 118.5(3) . . ?
C28 C27 C26 117.7(2) . . ?
C16 C21 C20 119.1(3) . . ?
C13 C12 C11 117.8(2) . . ?
C27A C26A C25A 120.8(3) . . ?
C10A C9A C24A 120.47(19) . . ?
C10A C9A C8A 121.07(19) . . ?
C8A C9A C24A 88.83(16) . . ?
C2 C3 C4 121.1(2) . . ?
F1A C13A C14A 118.3(3) . . ?
F1A C13A C12A 119.1(3) . . ?
C14A C13A C12A 122.6(2) . . ?
C29 C30 C25 120.7(2) . . ?
C19A C20A C21A 120.9(2) . . ?
C16A C21A C20A 118.5(3) . . ?
C13A C12A C11A 118.6(3) . . ?
C28A C27A C26A 118.9(3) . . ?
C29A C28A F2A 119.1(3) . . ?
C29A C28A C27A 122.3(3) . . ?
F2A C28A C27A 118.6(3) . . ?
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
Br1A C1A 1.900(2) . ?
Br1 C1 1.897(2) . ?
Br2A C16A 1.899(3) . ?
Br2 C16 1.902(3) . ?
F1 C13 1.364(3) . ?
C1 C2 1.388(3) . ?
C1 C6 1.374(3) . ?
O2A C22A 1.215(3) . ?
O1 C7 1.218(3) . ?
C4 C5 1.394(3) . ?
C4 C7 1.496(3) . ?
C4 C3 1.391(3) . ?
O2 C22 1.218(3) . ?
F1A C13A 1.359(3) . ?
C15 C10 1.394(3) . ?
C15 C14 1.393(3) . ?
C10 C9 1.502(3) . ?
C10 C11 1.394(3) . ?
C1A C6A 1.382(3) . ?
C1A C2A 1.386(3) . ?
C23A C22A 1.508(3) . ?
C23A C24A 1.575(3) . ?
C23A C8A 1.555(3) . ?
F2 C28 1.364(3) . ?
C8 C23 1.554(3) . ?
C8 C9 1.544(3) . ?
C8 C7 1.509(3) . ?
C10A C15A 1.382(3) . ?
C10A C11A 1.393(3) . ?
C10A C9A 1.503(3) . ?
C22A C19A 1.501(3) . ?
C25 C24 1.504(3) . ?
C25 C26 1.394(3) . ?
C25 C30 1.394(3) . ?
O1A C7A 1.220(3) . ?
C22 C23 1.503(3) . ?
C22 C19 1.503(3) . ?
C23 C24 1.572(3) . ?
C2 C3 1.382(3) . ?
C16 C17 1.374(4) . ?
C16 C21 1.380(4) . ?
C5A C6A 1.387(3) . ?
C5A C4A 1.395(3) . ?
C24 C9 1.590(3) . ?
C3A C4A 1.397(3) . ?
C3A C2A 1.380(3) . ?
C5 C6 1.386(3) . ?
C19A C18A 1.404(3) . ?
C19A C20A 1.390(3) . ?
C13 C14 1.373(3) . ?
C13 C12 1.368(4) . ?
C18 C17 1.391(4) . ?
C18 C19 1.400(3) . ?
C15A C14A 1.391(3) . ?
C11 C12 1.389(3) . ?
C26 C27 1.385(3) . ?
C20 C19 1.399(3) . ?
C20 C21 1.394(3) . ?
C18A C17A 1.385(4) . ?
C29 C28 1.363(4) . ?
C29 C30 1.389(3) . ?
C17A C16A 1.384(4) . ?
C7A C4A 1.499(3) . ?
C7A C8A 1.515(3) . ?
C24A C25A 1.507(3) . ?
C24A C9A 1.588(3) . ?
C30A C25A 1.385(4) . ?
C30A C29A 1.392(4) . ?
C25A C26A 1.400(3) . ?
C28 C27 1.379(4) . ?
C11A C12A 1.390(4) . ?
C14A C13A 1.364(4) . ?
C16A C21A 1.387(4) . ?
C8A C9A 1.542(3) . ?
C29A C28A 1.364(5) . ?
C26A C27A 1.387(4) . ?
C13A C12A 1.371(4) . ?
C20A C21A 1.391(3) . ?
F2A C28A 1.365(3) . ?
C27A C28A 1.368(5) . ?
