#------------------------------------------------------------------------------
#$Date: 2017-05-28 00:38:21 +0300 (Sun, 28 May 2017) $
#$Revision: 197022 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/41/4514125.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_4514125
loop_
_publ_author_name
'Hayashi, Hironobu'
'Yamaguchi, Junichi'
'Jippo, Hideyuki'
'Hayashi, Ryunosuke'
'Aratani, Naoki'
'Ohfuchi, Mari'
'Sato, Shintaro'
'Yamada, Hiroko'
_publ_section_title
;
 Experimental and Theoretical Investigations of Surface-Assisted Graphene
 Nanoribbon Synthesis Featuring Carbon-Fluorine Bond Cleavage.
;
_journal_name_full               'ACS nano'
_journal_paper_doi               10.1021/acsnano.7b02316
_journal_year                    2017
_chemical_formula_moiety         'C42 H20 Br2 F4'
_chemical_formula_sum            'C42 H20 Br2 F4'
_chemical_formula_weight         760.40
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 115.277(9)
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   17.180(12)
_cell_length_b                   17.286(12)
_cell_length_c                   17.240(12)
_cell_measurement_reflns_used    2146
_cell_measurement_temperature    90
_cell_measurement_theta_max      24.02
_cell_measurement_theta_min      2.51
_cell_volume                     4630(6)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_collection       'APEX2 '
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_molecular_graphics    'XSHEL (Bruker AXS,2002)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1137
_diffrn_reflns_av_unetI/netI     0.1408
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13224
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        23.497
_diffrn_reflns_theta_max         23.497
_diffrn_reflns_theta_min         1.401
_exptl_absorpt_coefficient_mu    2.683
_exptl_absorpt_correction_T_max  0.878
_exptl_absorpt_correction_T_min  0.722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS Sheldrick 1996
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_description       prism
_exptl_crystal_F_000             2268
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.484
_refine_diff_density_min         -1.429
_refine_diff_density_rms         0.240
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         6821
_refine_ls_number_restraints     444
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1871
_refine_ls_R_factor_gt           0.1405
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1187P)²+232.5253P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3340
_refine_ls_wR_factor_ref         0.3615
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4439
_reflns_number_total             6821
_reflns_threshold_expression     'I > 2σ'
_cod_data_source_file            nn7b02316_si_002.cif
_cod_data_source_block           70106HH_0ma
_cod_original_cell_volume        4629(6)
_cod_database_code               4514125
_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_min   0.775
_shelx_estimated_absorpt_t_max   0.878
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
Br1 Br 0.01365(13) 0.97691(10) 0.35244(11) 0.0266(5) Uani 1 1 d . .
Br2 Br 0.00524(14) 0.35209(11) 0.97558(12) 0.0282(6) Uani 1 1 d . .
Br3 Br 0.99906(13) 0.31453(11) 0.68687(12) 0.0277(5) Uani 1 1 d . .
C1 C -0.1387(11) 0.7496(11) 0.4437(11) 0.020(2) Uani 1 1 d . U
H1 H -0.1407 0.7113 0.4823 0.024 Uiso 1 1 calc R U
C2 C -0.2052(12) 0.7570(11) 0.3643(11) 0.022(3) Uani 1 1 d . U
H2 H -0.2532 0.7234 0.3486 0.027 Uiso 1 1 calc R U
C3 C -0.2052(11) 0.8138(11) 0.3035(11) 0.023(3) Uani 1 1 d . U
H3 H -0.2523 0.8185 0.2486 0.027 Uiso 1 1 calc R U
C4 C -0.1354(11) 0.8605(11) 0.3273(11) 0.022(3) Uani 1 1 d . U
H4 H -0.1344 0.8978 0.2873 0.026 Uiso 1 1 calc R U
C5 C -0.0636(11) 0.8567(10) 0.4088(10) 0.018(2) Uani 1 1 d . U
C6 C 0.0080(10) 0.9057(10) 0.4306(10) 0.014(2) Uani 1 1 d . U
C7 C 0.0773(11) 0.9024(10) 0.5173(10) 0.017(2) Uani 1 1 d . U
C8 C 0.1484(11) 0.9554(10) 0.5426(11) 0.019(2) Uani 1 1 d . U
H8 H 0.1510 0.9926 0.5033 0.023 Uiso 1 1 calc R U
C9 C 0.2139(12) 0.9513(11) 0.6263(11) 0.022(3) Uani 1 1 d . U
H9 H 0.2613 0.9860 0.6442 0.027 Uiso 1 1 calc R U
C10 C 0.2091(11) 0.8942(11) 0.6847(11) 0.023(3) Uani 1 1 d . U
H10 H 0.2530 0.8917 0.7416 0.027 Uiso 1 1 calc R U
C11 C 0.1441(11) 0.8454(10) 0.6595(11) 0.020(2) Uani 1 1 d . U
H11 H 0.1437 0.8069 0.6987 0.024 Uiso 1 1 calc R U
C12 C 0.0732(11) 0.8477(10) 0.5751(10) 0.017(2) Uani 1 1 d . U
C13 C 0.0048(10) 0.7923(9) 0.5504(10) 0.012(2) Uani 1 1 d . U
C14 C -0.0663(11) 0.7997(10) 0.4683(10) 0.017(2) Uani 1 1 d . U
C15 C 0.0725(10) 0.5256(10) 0.6654(10) 0.017(2) Uani 1 1 d . U
H15 H 0.0755 0.4872 0.7060 0.020 Uiso 1 1 calc R U
C16 C 0.0999(11) 0.5093(10) 0.6039(11) 0.020(3) Uani 1 1 d . U
C17 C 0.0988(11) 0.5672(10) 0.5451(11) 0.020(3) Uani 1 1 d . U
C18 C 0.0682(11) 0.6393(10) 0.5467(10) 0.018(2) Uani 1 1 d . U
H18 H 0.0668 0.6774 0.5063 0.021 Uiso 1 1 calc R U
C19 C 0.0376(10) 0.6572(10) 0.6109(10) 0.015(2) Uani 1 1 d . U
C20 C 0.0035(10) 0.7324(9) 0.6092(10) 0.012(2) Uani 1 1 d . U
C21 C -0.0267(11) 0.7509(10) 0.6732(10) 0.017(2) Uani 1 1 d . U
C22 C -0.0585(11) 0.8241(10) 0.6806(11) 0.018(2) Uani 1 1 d . U
H22 H -0.0608 0.8633 0.6410 0.021 Uiso 1 1 calc R U
C23 C -0.0850(12) 0.8409(10) 0.7396(11) 0.021(3) Uani 1 1 d . U
C24 C -0.0809(12) 0.7829(10) 0.8029(11) 0.022(3) Uani 1 1 d . U
C25 C -0.0525(11) 0.7107(10) 0.8017(11) 0.019(2) Uani 1 1 d . U
H25 H -0.0517 0.6731 0.8421 0.022 Uiso 1 1 calc R U
C26 C -0.0225(11) 0.6919(10) 0.7353(11) 0.017(2) Uani 1 1 d . U
C27 C 0.0087(10) 0.6149(9) 0.7343(10) 0.011(2) Uani 1 1 d . U
C28 C 0.0396(10) 0.5994(10) 0.6687(10) 0.015(2) Uani 1 1 d . U
C29 C 0.1459(12) 0.4849(11) 1.0158(11) 0.024(3) Uani 1 1 d . U
H29 H 0.1477 0.4440 1.0534 0.029 Uiso 1 1 calc R U
C30 C 0.2116(12) 0.5381(10) 1.0423(12) 0.025(3) Uani 1 1 d . U
H30 H 0.2564 0.5345 1.0987 0.030 Uiso 1 1 calc R U
C31 C 0.2139(12) 0.5968(11) 0.9888(11) 0.023(3) Uani 1 1 d . U
H31 H 0.2595 0.6334 1.0081 0.028 Uiso 1 1 calc R U
C32 C 0.1470(11) 0.6013(11) 0.9047(11) 0.021(3) Uani 1 1 d . U
H32 H 0.1493 0.6401 0.8667 0.026 Uiso 1 1 calc R U
C33 C 0.0767(11) 0.5489(10) 0.8759(11) 0.018(2) Uani 1 1 d . U
C34 C 0.0067(10) 0.5530(9) 0.7911(10) 0.013(2) Uani 1 1 d . U
C35 C -0.0651(11) 0.5052(10) 0.7647(11) 0.020(2) Uani 1 1 d . U
C36 C -0.1364(12) 0.5151(11) 0.6818(12) 0.024(3) Uani 1 1 d . U
H36 H -0.1364 0.5553 0.6442 0.029 Uiso 1 1 calc R U
C37 C -0.2045(12) 0.4646(11) 0.6588(12) 0.025(3) Uani 1 1 d . U
H37 H -0.2520 0.4706 0.6045 0.030 Uiso 1 1 calc R U
C38 C -0.2063(12) 0.4053(11) 0.7118(12) 0.027(3) Uani 1 1 d . U
H38 H -0.2548 0.3719 0.6925 0.032 Uiso 1 1 calc R U
C39 C -0.1397(12) 0.3932(11) 0.7923(12) 0.026(3) Uani 1 1 d . U
H39 H -0.1416 0.3514 0.8273 0.031 Uiso 1 1 calc R U
C40 C -0.0665(12) 0.4464(10) 0.8218(12) 0.022(2) Uani 1 1 d . U
C41 C 0.0048(11) 0.4322(10) 0.9038(11) 0.018(2) Uani 1 1 d . U
C42 C 0.0756(11) 0.4896(10) 0.9341(11) 0.020(2) Uani 1 1 d . U
C43 C 1.1519(12) 0.1493(12) 0.9730(13) 0.029(3) Uani 1 1 d . U
H43 H 1.1530 0.1126 1.0144 0.035 Uiso 1 1 calc R U
C44 C 1.2235(13) 0.1880(11) 0.9845(13) 0.031(3) Uani 1 1 d . U
H44 H 1.2754 0.1748 1.0325 0.038 Uiso 1 1 calc R U
C45 C 1.2262(12) 0.2455(11) 0.9310(12) 0.029(3) Uani 1 1 d . U
H45 H 1.2788 0.2714 0.9430 0.035 Uiso 1 1 calc R U
C46 C 1.1514(12) 0.2662(11) 0.8585(13) 0.028(3) Uani 1 1 d . U
H46 H 1.1521 0.3077 0.8227 0.034 Uiso 1 1 calc R U
C47 C 1.0728(12) 0.2227(11) 0.8394(12) 0.027(3) Uani 1 1 d . U
C48 C 0.9987(12) 0.2403(11) 0.7644(12) 0.027(3) Uani 1 1 d . U
C49 C 0.9221(13) 0.1935(12) 0.7480(13) 0.031(3) Uani 1 1 d . U
C50 C 0.8433(13) 0.2065(12) 0.6719(13) 0.036(3) Uani 1 1 d . U
H50 H 0.8427 0.2429 0.6304 0.043 Uiso 1 1 calc R U
C51 C 0.7719(14) 0.1684(12) 0.6591(14) 0.038(3) Uani 1 1 d . U
H51 H 0.7198 0.1811 0.6110 0.045 Uiso 1 1 calc R U
C52 C 0.7718(13) 0.1097(12) 0.7150(13) 0.033(3) Uani 1 1 d . U
H52 H 0.7206 0.0811 0.7024 0.040 Uiso 1 1 calc R U
C53 C 0.8424(12) 0.0932(12) 0.7856(12) 0.029(3) Uani 1 1 d . U
H53 H 0.8410 0.0524 0.8219 0.035 Uiso 1 1 calc R U
C54 C 0.9221(12) 0.1369(11) 0.8081(12) 0.026(3) Uani 1 1 d . U
C55 C 0.9990(11) 0.1198(10) 0.8817(11) 0.018(2) Uani 1 1 d . U
C56 C 1.0736(12) 0.1634(11) 0.8982(12) 0.026(3) Uani 1 1 d . U
C57 C 1.0004(11) 0.0593(10) 0.9414(10) 0.014(2) Uani 1 1 d . U
C58 C 0.9600(12) 0.0704(10) 0.9971(11) 0.023(3) Uani 1 1 d . U
C59 C 0.9156(12) 0.1443(11) 0.9946(12) 0.025(3) Uani 1 1 d . U
H59 H 0.9133 0.1836 0.9551 0.030 Uiso 1 1 calc R U
C60 C 0.8787(13) 0.1559(11) 1.0481(12) 0.029(3) Uani 1 1 d . U
C61 C 0.8776(12) 0.0980(11) 1.1045(12) 0.027(3) Uani 1 1 d . U
C62 C 0.9201(12) 0.0244(11) 1.1115(11) 0.025(3) Uani 1 1 d . U
H62 H 0.9203 -0.0141 1.1509 0.030 Uiso 1 1 calc R U
C63 C 0.9607(12) 0.0126(11) 1.0577(11) 0.024(3) Uani 1 1 d . U
F1 F 0.1335(8) 0.4408(6) 0.6012(7) 0.034(3) Uani 1 1 d . .
F2 F 0.1286(8) 0.5491(6) 0.4875(7) 0.035(3) Uani 1 1 d . .
F3 F -0.1158(7) 0.9097(6) 0.7485(7) 0.032(3) Uani 1 1 d . .
F4 F -0.1066(7) 0.8031(7) 0.8631(7) 0.032(3) Uani 1 1 d . .
F5 F 0.8379(8) 0.2188(7) 1.0468(8) 0.043(3) Uani 1 1 d . .
F6 F 0.8388(9) 0.1092(7) 1.1562(8) 0.050(3) 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'
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
C2 C1 C14 119.5(17) . .
C2 C1 H1 120.2 . .
C14 C1 H1 120.2 . .
C1 C2 C3 122.4(17) . .
C1 C2 H2 118.8 . .
C3 C2 H2 118.8 . .
C4 C3 C2 117.5(16) . .
C4 C3 H3 121.3 . .
C2 C3 H3 121.3 . .
C3 C4 C5 123.7(18) . .
C3 C4 H4 118.1 . .
C5 C4 H4 118.1 . .
C6 C5 C4 121.8(16) . .
C6 C5 C14 120.9(15) . .
C4 C5 C14 117.3(16) . .
C5 C6 C7 119.2(15) . .
C5 C6 Br1 121.1(12) . .
C7 C6 Br1 119.7(12) . .
C12 C7 C8 120.6(15) . .
C12 C7 C6 119.3(15) . .
C8 C7 C6 120.1(15) . .
C9 C8 C7 119.1(16) . .
C9 C8 H8 120.5 . .
C7 C8 H8 120.5 . .
C8 C9 C10 119.6(17) . .
C8 C9 H9 120.2 . .
C10 C9 H9 120.2 . .
C11 C10 C9 120.2(16) . .
C11 C10 H10 119.9 . .
C9 C10 H10 119.9 . .
C10 C11 C12 123.1(17) . .
C10 C11 H11 118.5 . .
C12 C11 H11 118.5 . .
C7 C12 C13 121.7(15) . .
C7 C12 C11 117.4(15) . .
C13 C12 C11 120.8(15) . .
C14 C13 C12 118.7(14) . .
C14 C13 C20 119.6(15) . .
C12 C13 C20 121.6(14) . .
C13 C14 C1 120.7(15) . .
C13 C14 C5 119.6(15) . .
C1 C14 C5 119.6(15) . .
C16 C15 C28 119.9(16) . .
C16 C15 H15 120.0 . .
C28 C15 H15 120.0 . .
F1 C16 C15 120.8(16) . .
F1 C16 C17 118.6(15) . .
C15 C16 C17 120.4(16) . .
F2 C17 C18 120.3(16) . .
F2 C17 C16 118.2(15) . .
C18 C17 C16 121.4(16) . .
C17 C18 C19 118.8(16) . .
C17 C18 H18 120.6 . .
C19 C18 H18 120.6 . .
C28 C19 C20 123.4(15) . .
C28 C19 C18 119.0(15) . .
C20 C19 C18 117.5(15) . .
C19 C20 C21 117.9(14) . .
C19 C20 C13 122.4(14) . .
C21 C20 C13 119.5(14) . .
C22 C21 C20 123.3(15) . .
C22 C21 C26 117.7(15) . .
C20 C21 C26 119.0(15) . .
C23 C22 C21 123.0(16) . .
C23 C22 H22 118.5 . .
C21 C22 H22 118.5 . .
C22 C23 F3 124.8(16) . .
C22 C23 C24 120.4(16) . .
F3 C23 C24 114.8(15) . .
C25 C24 F4 119.8(16) . .
C25 C24 C23 121.8(17) . .
F4 C24 C23 118.3(15) . .
C24 C25 C26 117.8(16) . .
C24 C25 H25 121.1 . .
C26 C25 H25 121.1 . .
C27 C26 C21 122.8(15) . .
C27 C26 C25 117.9(15) . .
C21 C26 C25 119.3(15) . .
C26 C27 C28 116.0(14) . .
C26 C27 C34 123.7(14) . .
C28 C27 C34 120.2(14) . .
C15 C28 C19 120.4(15) . .
C15 C28 C27 118.8(15) . .
C19 C28 C27 120.8(15) . .
C30 C29 C42 121.6(17) . .
C30 C29 H29 119.2 . .
C42 C29 H29 119.2 . .
C29 C30 C31 121.6(17) . .
C29 C30 H30 119.2 . .
C31 C30 H30 119.2 . .
C30 C31 C32 118.7(18) . .
C30 C31 H31 120.6 . .
C32 C31 H31 120.6 . .
C33 C32 C31 121.4(17) . .
C33 C32 H32 119.3 . .
C31 C32 H32 119.3 . .
C32 C33 C42 118.3(16) . .
C32 C33 C34 122.7(16) . .
C42 C33 C34 119.1(15) . .
C35 C34 C33 122.8(15) . .
C35 C34 C27 119.2(15) . .
C33 C34 C27 117.7(15) . .
C34 C35 C40 118.2(16) . .
C34 C35 C36 120.9(16) . .
C40 C35 C36 120.9(16) . .
C37 C36 C35 117.8(18) . .
C37 C36 H36 121.1 . .
C35 C36 H36 121.1 . .
C36 C37 C38 122.5(18) . .
C36 C37 H37 118.7 . .
C38 C37 H37 118.7 . .
C39 C38 C37 122.1(18) . .
C39 C38 H38 118.9 . .
C37 C38 H38 118.9 . .
C38 C39 C40 118.2(18) . .
C38 C39 H39 120.9 . .
C40 C39 H39 120.9 . .
C35 C40 C39 118.3(16) . .
C35 C40 C41 122.8(16) . .
C39 C40 C41 118.5(16) . .
C42 C41 C40 117.2(15) . .
C42 C41 Br2 119.8(13) . .
C40 C41 Br2 122.7(13) . .
C29 C42 C33 118.4(16) . .
C29 C42 C41 122.4(16) . .
C33 C42 C41 119.0(15) . .
C44 C43 C56 120.0(18) . .
C44 C43 H43 120.0 . .
C56 C43 H43 120.0 . .
C45 C44 C43 123.7(19) . .
C45 C44 H44 118.1 . .
C43 C44 H44 118.1 . .
C44 C45 C46 120.2(19) . .
C44 C45 H45 119.9 . .
C46 C45 H45 119.9 . .
C45 C46 C47 118.6(18) . .
C45 C46 H46 120.7 . .
C47 C46 H46 120.7 . .
C48 C47 C56 122.3(18) . .
C48 C47 C46 119.0(17) . .
C56 C47 C46 118.7(17) . .
C47 C48 C49 116.3(17) . .
C47 C48 Br3 122.1(14) . .
C49 C48 Br3 121.5(14) . .
C54 C49 C50 118.4(18) . .
C54 C49 C48 121.2(17) . .
C50 C49 C48 120.4(18) . .
C51 C50 C49 121(2) . .
C51 C50 H50 119.4 . .
C49 C50 H50 119.4 . .
C50 C51 C52 121(2) . .
C50 C51 H51 119.4 . .
C52 C51 H51 119.4 . .
C51 C52 C53 121(2) . .
C51 C52 H52 119.5 . .
C53 C52 H52 119.5 . .
C52 C53 C54 121.1(19) . .
C52 C53 H53 119.5 . .
C54 C53 H53 119.5 . .
C49 C54 C55 120.3(17) . .
C49 C54 C53 116.8(17) . .
C55 C54 C53 122.6(17) . .
C56 C55 C54 119.3(16) . .
C56 C55 C57 120.1(16) . .
C54 C55 C57 120.6(16) . .
C43 C56 C55 121.0(17) . .
C43 C56 C47 118.6(17) . .
C55 C56 C47 120.4(17) . .
C58 C57 C63 118.7(16) . 3_757
C58 C57 C55 121.0(15) . .
C63 C57 C55 120.3(14) 3_757 .
C57 C58 C63 122.8(16) . .
C57 C58 C59 119.5(16) . .
C63 C58 C59 117.7(16) . .
C60 C59 C58 119.9(18) . .
C60 C59 H59 120.0 . .
C58 C59 H59 120.0 . .
F5 C60 C59 121.9(18) . .
F5 C60 C61 116.6(17) . .
C59 C60 C61 121.4(18) . .
C60 C61 F6 121.1(17) . .
C60 C61 C62 122.1(17) . .
F6 C61 C62 116.8(17) . .
C63 C62 C61 116.9(17) . .
C63 C62 H62 121.6 . .
C61 C62 H62 121.6 . .
C62 C63 C57 119.5(16) . 3_757
C62 C63 C58 122.0(17) . .
C57 C63 C58 118.4(16) 3_757 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 C6 1.858(16) .
Br2 C41 1.855(17) .
Br3 C48 1.85(2) .
C1 C2 1.36(2) .
C1 C14 1.42(2) .
C1 H1 0.9500 .
C2 C3 1.44(3) .
C2 H2 0.9500 .
C3 C4 1.35(3) .
C3 H3 0.9500 .
C4 C5 1.42(2) .
C4 H4 0.9500 .
C5 C6 1.41(2) .
C5 C14 1.44(2) .
C6 C7 1.46(2) .
C7 C12 1.40(2) .
C7 C8 1.44(2) .
C8 C9 1.40(2) .
C8 H8 0.9500 .
C9 C10 1.44(2) .
C9 H9 0.9500 .
C10 C11 1.32(2) .
C10 H10 0.9500 .
C11 C12 1.44(2) .
C11 H11 0.9500 .
C12 C13 1.43(2) .
C13 C14 1.43(2) .
C13 C20 1.46(2) .
C15 C16 1.36(2) .
C15 C28 1.41(2) .
C15 H15 0.9500 .
C16 F1 1.33(2) .
C16 C17 1.42(3) .
C17 F2 1.34(2) .
C17 C18 1.36(2) .
C18 C19 1.45(2) .
C18 H18 0.9500 .
C19 C28 1.40(2) .
C19 C20 1.42(2) .
C20 C21 1.44(2) .
C21 C22 1.41(2) .
C21 C26 1.46(2) .
C22 C23 1.31(2) .
C22 H22 0.9500 .
C23 F3 1.34(2) .
C23 C24 1.46(3) .
C24 C25 1.34(3) .
C24 F4 1.34(2) .
C25 C26 1.48(2) .
C25 H25 0.9500 .
C26 C27 1.44(2) .
C27 C28 1.46(2) .
C27 C34 1.46(2) .
C29 C30 1.37(3) .
C29 C42 1.41(3) .
C29 H29 0.9500 .
C30 C31 1.38(3) .
C30 H30 0.9500 .
C31 C32 1.42(2) .
C31 H31 0.9500 .
C32 C33 1.42(3) .
C32 H32 0.9500 .
C33 C42 1.44(2) .
C33 C34 1.44(2) .
C34 C35 1.39(2) .
C35 C40 1.42(3) .
C35 C36 1.44(3) .
C36 C37 1.38(3) .
C36 H36 0.9500 .
C37 C38 1.38(3) .
C37 H37 0.9500 .
C38 C39 1.39(3) .
C38 H38 0.9500 .
C39 C40 1.46(3) .
C39 H39 0.9500 .
C40 C41 1.44(3) .
C41 C42 1.48(2) .
C43 C44 1.34(3) .
C43 C56 1.43(3) .
C43 H43 0.9500 .
C44 C45 1.37(3) .
C44 H44 0.9500 .
C45 C46 1.40(3) .
C45 H45 0.9500 .
C46 C47 1.45(3) .
C46 H46 0.9500 .
C47 C48 1.41(3) .
C47 C56 1.44(3) .
C48 C49 1.47(3) .
C49 C54 1.43(3) .
C49 C50 1.44(3) .
C50 C51 1.33(3) .
C50 H50 0.9500 .
C51 C52 1.40(3) .
C51 H51 0.9500 .
C52 C53 1.33(3) .
C52 H52 0.9500 .
C53 C54 1.46(3) .
C53 H53 0.9500 .
C54 C55 1.42(3) .
C55 C56 1.41(3) .
C55 C57 1.46(2) .
C57 C58 1.42(2) .
C57 C63 1.41(2) 3_757
C58 C63 1.44(3) .
C58 C59 1.48(3) .
C59 C60 1.34(3) .
C59 H59 0.9500 .
C60 F5 1.29(2) .
C60 C61 1.40(3) .
C61 F6 1.34(2) .
C61 C62 1.45(3) .
C62 C63 1.39(3) .
C62 H62 0.9500 .
C63 C57 1.41(2) 3_757
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_4
C14 C1 C2 C3 0(3) . .
C1 C2 C3 C4 1(3) . .
C2 C3 C4 C5 -1(3) . .
C3 C4 C5 C6 179.3(17) . .
C3 C4 C5 C14 0(3) . .
C4 C5 C6 C7 176.0(16) . .
C14 C5 C6 C7 -5(2) . .
C4 C5 C6 Br1 -1(2) . .
C14 C5 C6 Br1 177.7(12) . .
C5 C6 C7 C12 4(2) . .
Br1 C6 C7 C12 -178.8(13) . .
C5 C6 C7 C8 -176.0(16) . .
Br1 C6 C7 C8 2(2) . .
C12 C7 C8 C9 0(3) . .
C6 C7 C8 C9 179.8(16) . .
C7 C8 C9 C10 0(3) . .
C8 C9 C10 C11 1(3) . .
C9 C10 C11 C12 -3(3) . .
C8 C7 C12 C13 -177.5(16) . .
C6 C7 C12 C13 3(3) . .
C8 C7 C12 C11 -2(3) . .
C6 C7 C12 C11 178.7(15) . .
C10 C11 C12 C7 3(3) . .
C10 C11 C12 C13 178.8(17) . .
C7 C12 C13 C14 -8(2) . .
C11 C12 C13 C14 176.3(16) . .
C7 C12 C13 C20 176.2(16) . .
C11 C12 C13 C20 1(2) . .
C12 C13 C14 C1 -175.2(16) . .
C20 C13 C14 C1 1(2) . .
C12 C13 C14 C5 7(2) . .
C20 C13 C14 C5 -177.4(15) . .
C2 C1 C14 C13 -178.9(16) . .
C2 C1 C14 C5 -1(3) . .
C6 C5 C14 C13 0(3) . .
C4 C5 C14 C13 178.8(16) . .
C6 C5 C14 C1 -178.5(16) . .
C4 C5 C14 C1 1(2) . .
C28 C15 C16 F1 178.0(15) . .
C28 C15 C16 C17 3(3) . .
F1 C16 C17 F2 3(2) . .
C15 C16 C17 F2 178.1(16) . .
F1 C16 C17 C18 -177.6(16) . .
C15 C16 C17 C18 -2(3) . .
F2 C17 C18 C19 -179.0(15) . .
C16 C17 C18 C19 1(3) . .
C17 C18 C19 C28 -1(2) . .
C17 C18 C19 C20 -178.1(15) . .
C28 C19 C20 C21 3(2) . .
C18 C19 C20 C21 -179.7(15) . .
C28 C19 C20 C13 177.9(15) . .
C18 C19 C20 C13 -5(2) . .
C14 C13 C20 C19 91(2) . .
C12 C13 C20 C19 -94(2) . .
C14 C13 C20 C21 -94.6(19) . .
C12 C13 C20 C21 81(2) . .
C19 C20 C21 C22 177.2(16) . .
C13 C20 C21 C22 2(2) . .
C19 C20 C21 C26 -1(2) . .
C13 C20 C21 C26 -176.0(15) . .
C20 C21 C22 C23 -179.2(17) . .
C26 C21 C22 C23 -1(3) . .
C21 C22 C23 F3 -179.8(16) . .
C21 C22 C23 C24 1(3) . .
C22 C23 C24 C25 -2(3) . .
F3 C23 C24 C25 179.1(16) . .
C22 C23 C24 F4 178.4(17) . .
F3 C23 C24 F4 -1(2) . .
F4 C24 C25 C26 -178.4(15) . .
C23 C24 C25 C26 2(3) . .
C22 C21 C26 C27 180.0(16) . .
C20 C21 C26 C27 -2(3) . .
C22 C21 C26 C25 1(2) . .
C20 C21 C26 C25 179.3(15) . .
C24 C25 C26 C27 179.4(16) . .
C24 C25 C26 C21 -2(2) . .
C21 C26 C27 C28 2(2) . .
C25 C26 C27 C28 -178.7(15) . .
C21 C26 C27 C34 -174.5(16) . .
C25 C26 C27 C34 5(2) . .
C16 C15 C28 C19 -2(3) . .
C16 C15 C28 C27 178.7(16) . .
C20 C19 C28 C15 178.5(15) . .
C18 C19 C28 C15 1(2) . .
C20 C19 C28 C27 -2(3) . .
C18 C19 C28 C27 -179.6(15) . .
C26 C27 C28 C15 178.8(15) . .
C34 C27 C28 C15 -4(2) . .
C26 C27 C28 C19 0(2) . .
C34 C27 C28 C19 176.6(15) . .
C42 C29 C30 C31 -3(3) . .
C29 C30 C31 C32 0(3) . .
C30 C31 C32 C33 3(3) . .
C31 C32 C33 C42 -1(3) . .
C31 C32 C33 C34 178.7(16) . .
C32 C33 C34 C35 -175.6(16) . .
C42 C33 C34 C35 4(2) . .
C32 C33 C34 C27 -1(2) . .
C42 C33 C34 C27 178.7(14) . .
C26 C27 C34 C35 90(2) . .
C28 C27 C34 C35 -87(2) . .
C26 C27 C34 C33 -84(2) . .
C28 C27 C34 C33 99.0(18) . .
C33 C34 C35 C40 -4(2) . .
C27 C34 C35 C40 -178.6(15) . .
C33 C34 C35 C36 175.3(16) . .
C27 C34 C35 C36 1(2) . .
C34 C35 C36 C37 178.4(16) . .
C40 C35 C36 C37 -2(3) . .
C35 C36 C37 C38 0(3) . .
C36 C37 C38 C39 0(3) . .
C37 C38 C39 C40 1(3) . .
C34 C35 C40 C39 -176.6(16) . .
C36 C35 C40 C39 4(3) . .
C34 C35 C40 C41 -3(3) . .
C36 C35 C40 C41 177.3(16) . .
C38 C39 C40 C35 -3(3) . .
C38 C39 C40 C41 -177.3(17) . .
C35 C40 C41 C42 10(3) . .
C39 C40 C41 C42 -176.5(15) . .
C35 C40 C41 Br2 -176.6(13) . .
C39 C40 C41 Br2 -3(2) . .
C30 C29 C42 C33 4(3) . .
C30 C29 C42 C41 179.0(17) . .
C32 C33 C42 C29 -2(2) . .
C34 C33 C42 C29 178.1(15) . .
C32 C33 C42 C41 -177.1(15) . .
C34 C33 C42 C41 3(2) . .
C40 C41 C42 C29 175.4(16) . .
Br2 C41 C42 C29 2(2) . .
C40 C41 C42 C33 -10(2) . .
Br2 C41 C42 C33 176.7(12) . .
C56 C43 C44 C45 5(3) . .
C43 C44 C45 C46 -1(3) . .
C44 C45 C46 C47 -3(3) . .
C45 C46 C47 C48 -176.6(18) . .
C45 C46 C47 C56 4(3) . .
C56 C47 C48 C49 -1(3) . .
C46 C47 C48 C49 178.9(18) . .
C56 C47 C48 Br3 -177.9(15) . .
C46 C47 C48 Br3 2(3) . .
C47 C48 C49 C54 4(3) . .
Br3 C48 C49 C54 -179.6(15) . .
C47 C48 C49 C50 -179.0(19) . .
Br3 C48 C49 C50 -3(3) . .
C54 C49 C50 C51 2(3) . .
C48 C49 C50 C51 -175(2) . .
C49 C50 C51 C52 -5(4) . .
C50 C51 C52 C53 4(3) . .
C51 C52 C53 C54 1(3) . .
C50 C49 C54 C55 177.1(18) . .
C48 C49 C54 C55 -6(3) . .
C50 C49 C54 C53 3(3) . .
C48 C49 C54 C53 -179.9(18) . .
C52 C53 C54 C49 -4(3) . .
C52 C53 C54 C55 -178.5(19) . .
C49 C54 C55 C56 5(3) . .
C53 C54 C55 C56 178.7(18) . .
C49 C54 C55 C57 -177.1(17) . .
C53 C54 C55 C57 -3(3) . .
C44 C43 C56 C55 175.6(19) . .
C44 C43 C56 C47 -4(3) . .
C54 C55 C56 C43 178.4(18) . .
C57 C55 C56 C43 0(3) . .
C54 C55 C56 C47 -2(3) . .
C57 C55 C56 C47 179.5(16) . .
C48 C47 C56 C43 180.0(18) . .
C46 C47 C56 C43 0(3) . .
C48 C47 C56 C55 1(3) . .
C46 C47 C56 C55 -179.6(18) . .
C56 C55 C57 C58 106(2) . .
C54 C55 C57 C58 -72(2) . .
C56 C55 C57 C63 -77(2) . 3_757
C54 C55 C57 C63 105(2) . 3_757
C63 C57 C58 C63 3(3) 3_757 .
C55 C57 C58 C63 -179.3(17) . .
C63 C57 C58 C59 -177.4(16) 3_757 .
C55 C57 C58 C59 0(3) . .
C57 C58 C59 C60 -178.7(18) . .
C63 C58 C59 C60 1(3) . .
C58 C59 C60 F5 -178.5(17) . .
C58 C59 C60 C61 -3(3) . .
F5 C60 C61 F6 -3(3) . .
C59 C60 C61 F6 -178.4(19) . .
F5 C60 C61 C62 179.3(17) . .
C59 C60 C61 C62 3(3) . .
C60 C61 C62 C63 -2(3) . .
F6 C61 C62 C63 -179.9(17) . .
C61 C62 C63 C57 -176.9(17) . 3_757
C61 C62 C63 C58 -1(3) . .
C57 C58 C63 C62 -179.5(18) . .
C59 C58 C63 C62 1(3) . .
C57 C58 C63 C57 -3(3) . 3_757
C59 C58 C63 C57 177.4(16) . 3_757
