#------------------------------------------------------------------------------
#$Date: 2019-09-25 11:27:37 +0300 (Wed, 25 Sep 2019) $
#$Revision: 218818 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/41/7234134.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_7234134
loop_
_publ_author_name
'Ming-Ling Yeh'
'Szu-Ying Wang'
'Josue F. Martinez Hardigree'
'Vitaly Podzorov'
'Howard E. Katz'
_publ_section_title
;
 Effect of side chain length on film structure and electron mobility of
 core-unsubstituted pyromellitic diimides and enhanced mobility of the
 dibrominated core using the optimized side chain
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              3029
_journal_page_last               3037
_journal_paper_doi               10.1039/C4TC02611J
_journal_volume                  3
_journal_year                    2015
_chemical_formula_sum            'C20 H4 Br2 F18 N2 O4'
_chemical_formula_weight         838.07
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 104.645(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   41.229(7)
_cell_length_b                   6.9435(11)
_cell_length_c                   18.060(3)
_cell_measurement_reflns_used    8220
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.02
_cell_measurement_theta_min      2.30
_cell_volume                     5002.1(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_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  0.0909
_diffrn_reflns_av_unetI/netI     0.0930
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       59
_diffrn_reflns_limit_h_min       -59
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            29141
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.089
_diffrn_reflns_theta_min         2.296
_exptl_absorpt_coefficient_mu    3.411
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.5054
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SAINT (SADABS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.226
_exptl_crystal_description       plate
_exptl_crystal_F_000             3216
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.005
_refine_diff_density_max         1.892
_refine_diff_density_min         -0.757
_refine_diff_density_rms         0.157
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         7994
_refine_ls_number_restraints     1108
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.1020
_refine_ls_R_factor_gt           0.0562
_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)+(0.0600P)²+1.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1189
_refine_ls_wR_factor_ref         0.1376
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5097
_reflns_number_total             7994
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            J-Mater-Chem-C-2015-3-3029.cif
_cod_data_source_block           vit_jhu_C2c
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7234134
_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   0.315
_shelx_estimated_absorpt_t_max   0.983
_shelxl_version_number           2013-4
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'
'-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 0.71433(2) 0.57604(6) 0.69896(2) 0.02323(11) Uani 1 1 d . . . . .
Br2 Br 0.77287(2) 0.49556(5) 1.07509(2) 0.02153(10) Uani 1 1 d . . . . .
O1 O 0.79439(7) 0.6102(4) 0.74064(15) 0.0260(6) Uani 1 1 d . . . . .
O2 O 0.83467(7) 0.5672(4) 1.00060(16) 0.0290(6) Uani 1 1 d . . . . .
O3 O 0.65347(7) 0.4539(4) 0.77188(15) 0.0273(6) Uani 1 1 d . . . . .
O4 O 0.69455(7) 0.3930(4) 1.03062(15) 0.0282(6) Uani 1 1 d . . . . .
N1 N 0.82261(8) 0.5903(5) 0.86866(17) 0.0223(7) Uani 1 1 d . . . . .
N2 N 0.66622(9) 0.4168(5) 0.90302(18) 0.0246(7) Uani 1 1 d . . . . .
C1 C 0.79406(11) 0.5917(6) 0.8067(2) 0.0245(8) Uani 1 1 d . U . . .
C2 C 0.76486(10) 0.5651(5) 0.8409(2) 0.0212(8) Uani 1 1 d . U . . .
C3 C 0.73092(11) 0.5479(5) 0.8051(2) 0.0217(8) Uani 1 1 d . U . . .
C4 C 0.71024(10) 0.5066(5) 0.8533(2) 0.0210(7) Uani 1 1 d . U . . .
C5 C 0.67370(10) 0.4603(5) 0.8329(2) 0.0213(8) Uani 1 1 d . U . . .
C6 C 0.69430(10) 0.4306(5) 0.9653(2) 0.0230(8) Uani 1 1 d . U . . .
C7 C 0.72263(10) 0.4898(5) 0.9324(2) 0.0211(8) Uani 1 1 d . U . . .
C8 C 0.75631(10) 0.5140(5) 0.96788(19) 0.0195(7) Uani 1 1 d . U . . .
C9 C 0.77731(10) 0.5490(5) 0.9206(2) 0.0208(8) Uani 1 1 d . U . . .
C10 C 0.81444(11) 0.5691(6) 0.9389(2) 0.0236(8) Uani 1 1 d . U . . .
F1 F 0.85669(8) 0.3702(4) 0.77730(17) 0.0512(8) Uani 1 1 d . U . . .
F2 F 0.87132(10) 0.3071(5) 0.89672(19) 0.0757(12) Uani 1 1 d . U . . .
C11 C 0.85621(11) 0.6263(6) 0.8623(2) 0.0270(9) Uani 1 1 d . U . . .
H11A H 0.8696 0.6825 0.9108 0.032 Uiso 1 1 calc R U . . .
H11B H 0.8555 0.7210 0.8210 0.032 Uiso 1 1 calc R U . . .
C12 C 0.87285(12) 0.4432(7) 0.8452(3) 0.0335(10) Uani 1 1 d . U . . .
F3A F 0.89912(18) 0.5982(11) 0.7563(4) 0.0556(19) Uani 0.5 1 d D U P A 1
F4A F 0.92232(16) 0.6401(10) 0.8760(4) 0.0591(18) Uani 0.5 1 d D U P A 1
C13A C 0.9062(2) 0.5107(13) 0.8248(5) 0.0356(19) Uani 0.5 1 d D U P A 1
F5A F 0.94415(19) 0.2854(11) 0.8937(4) 0.0649(19) Uani 0.5 1 d D U P A 1
F6A F 0.91245(15) 0.1926(8) 0.7895(4) 0.0577(18) Uani 0.5 1 d D U P A 1
C14A C 0.9299(2) 0.3386(14) 0.8226(6) 0.0432(12) Uani 0.5 1 d D U P A 1
F7A F 0.97771(16) 0.2359(11) 0.7888(4) 0.0659(19) Uani 0.5 1 d D U P A 1
F8A F 0.94598(18) 0.4247(12) 0.7102(4) 0.072(2) Uani 0.5 1 d D U P A 1
F9A F 0.9755(2) 0.5332(12) 0.8175(5) 0.0565(17) Uani 0.5 1 d D U P A 1
C15A C 0.9579(3) 0.3833(16) 0.7821(6) 0.045(2) Uani 0.5 1 d D U P A 1
F3B F 0.92458(13) 0.4717(9) 0.9358(3) 0.0437(14) Uani 0.5 1 d D U P A 2
F4B F 0.92167(16) 0.2606(9) 0.8478(4) 0.0432(12) Uani 0.5 1 d D U P A 2
C13B C 0.9120(2) 0.4349(13) 0.8620(5) 0.0341(19) Uani 0.5 1 d D U P A 2
F5B F 0.91443(17) 0.5481(10) 0.7409(4) 0.0473(16) Uani 0.5 1 d D U P A 2
F6B F 0.91713(14) 0.7608(8) 0.8299(3) 0.0427(14) Uani 0.5 1 d D U P A 2
C14B C 0.9268(2) 0.5883(13) 0.8153(5) 0.0328(18) Uani 0.5 1 d D U P A 2
F7B F 0.97462(15) 0.7282(11) 0.7923(4) 0.065(2) Uani 0.5 1 d D U P A 2
F8B F 0.97993(15) 0.6137(9) 0.9052(3) 0.0513(15) Uani 0.5 1 d D U P A 2
F9B F 0.9766(2) 0.4248(12) 0.8102(5) 0.0565(17) Uani 0.5 1 d D U P A 2
C15B C 0.9650(3) 0.5897(16) 0.8321(6) 0.041(2) Uani 0.5 1 d D U P A 2
F10 F 0.62346(6) 0.5551(4) 1.00015(14) 0.0340(6) Uani 1 1 d . U . . .
F11 F 0.61412(7) 0.6617(4) 0.88318(15) 0.0369(6) Uani 1 1 d . U . . .
F12 F 0.57414(7) 0.2679(4) 0.93956(17) 0.0449(7) Uani 1 1 d . U . . .
F13 F 0.56284(7) 0.4319(5) 0.83364(15) 0.0458(7) Uani 1 1 d . U . . .
C16 C 0.63399(10) 0.3439(6) 0.9072(2) 0.0257(8) Uani 1 1 d . U . . .
H16A H 0.6372 0.2431 0.9472 0.031 Uiso 1 1 calc R U . . .
H16B H 0.6226 0.2842 0.8576 0.031 Uiso 1 1 calc R U . . .
C17 C 0.61218(11) 0.5029(6) 0.9257(2) 0.0276(9) Uani 1 1 d . U . . .
C18 C 0.57513(11) 0.4442(6) 0.9101(3) 0.0315(9) Uani 1 1 d . U . . .
F14A F 0.5605(18) 0.570(8) 1.0202(14) 0.041(4) Uani 0.5 1 d D U P B 1
F15A F 0.5538(3) 0.7524(14) 0.9222(8) 0.0409(17) Uani 0.5 1 d D U P B 1
C19A C 0.5500(6) 0.572(5) 0.9425(13) 0.0335(16) Uani 0.5 1 d D U P B 1
F16A F 0.50669(15) 0.3474(10) 0.9381(4) 0.0590(17) Uani 0.5 1 d D U P B 1
F17A F 0.50102(15) 0.5342(10) 0.8416(4) 0.0578(17) Uani 0.5 1 d D U P B 1
F18A F 0.49521(15) 0.6484(9) 0.9487(4) 0.0516(16) Uani 0.5 1 d D U P B 1
C20A C 0.5123(4) 0.525(3) 0.9171(13) 0.0419(16) Uani 0.5 1 d D U P B 1
F14B F 0.5602(18) 0.543(8) 1.0192(14) 0.041(4) Uani 0.5 1 d D U P B 2
F15B F 0.52252(17) 0.5111(13) 0.9133(6) 0.0419(16) Uani 0.5 1 d D U P B 2
C19B C 0.5535(6) 0.575(5) 0.9425(13) 0.0335(16) Uani 0.5 1 d D U P B 2
F16B F 0.52909(14) 0.8720(8) 0.9539(3) 0.0449(14) Uani 0.5 1 d D U P B 2
F17B F 0.54795(15) 0.8307(9) 0.8541(3) 0.0474(15) Uani 0.5 1 d D U P B 2
F18B F 0.58236(13) 0.8732(7) 0.9635(3) 0.0367(12) Uani 0.5 1 d D U P B 2
C20B C 0.5534(5) 0.794(3) 0.9283(15) 0.0409(17) Uani 0.5 1 d D U P B 2
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'
N N 0.0061 0.0033 '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
C10 N1 C1 112.2(3) . .
C10 N1 C11 123.1(3) . .
C1 N1 C11 124.4(3) . .
C6 N2 C5 112.5(3) . .
C6 N2 C16 124.7(3) . .
C5 N2 C16 122.4(3) . .
O1 C1 N1 125.0(4) . .
O1 C1 C2 129.3(4) . .
N1 C1 C2 105.7(3) . .
C3 C2 C9 122.2(4) . .
C3 C2 C1 129.7(3) . .
C9 C2 C1 108.0(3) . .
C4 C3 C2 115.5(3) . .
C4 C3 Br1 122.5(3) . .
C2 C3 Br1 122.0(3) . .
C3 C4 C7 122.2(4) . .
C3 C4 C5 129.0(3) . .
C7 C4 C5 108.6(3) . .
O3 C5 N2 123.8(4) . .
O3 C5 C4 131.0(4) . .
N2 C5 C4 105.1(3) . .
O4 C6 N2 124.9(4) . .
O4 C6 C7 129.4(4) . .
N2 C6 C7 105.7(3) . .
C8 C7 C4 121.9(4) . .
C8 C7 C6 129.9(3) . .
C4 C7 C6 108.0(3) . .
C9 C8 C7 116.5(3) . .
C9 C8 Br2 121.7(3) . .
C7 C8 Br2 121.8(3) . .
C8 C9 C2 121.6(4) . .
C8 C9 C10 130.4(3) . .
C2 C9 C10 108.0(3) . .
O2 C10 N1 124.5(4) . .
O2 C10 C9 129.4(4) . .
N1 C10 C9 106.1(3) . .
N1 C11 C12 111.4(3) . .
N1 C11 H11A 109.3 . .
C12 C11 H11A 109.3 . .
N1 C11 H11B 109.3 . .
C12 C11 H11B 109.3 . .
H11A C11 H11B 108.0 . .
F1 C12 F2 105.6(4) . .
F1 C12 C11 111.0(4) . .
F2 C12 C11 110.3(4) . .
F1 C12 C13B 114.5(5) . .
F2 C12 C13B 93.8(4) . .
C11 C12 C13B 119.3(5) . .
F1 C12 C13A 99.2(4) . .
F2 C12 C13A 124.5(5) . .
C11 C12 C13A 105.4(5) . .
F4A C13A F3A 106.7(8) . .
F4A C13A C14A 109.3(8) . .
F3A C13A C14A 108.5(8) . .
F4A C13A C12 110.3(7) . .
F3A C13A C12 110.3(7) . .
C14A C13A C12 111.6(7) . .
F6A C14A F5A 106.7(9) . .
F6A C14A C15A 109.4(9) . .
F5A C14A C15A 108.2(8) . .
F6A C14A C13A 109.6(8) . .
F5A C14A C13A 108.5(8) . .
C15A C14A C13A 114.1(8) . .
F7A C15A F8A 109.8(9) . .
F7A C15A F9A 108.6(9) . .
F8A C15A F9A 109.2(9) . .
F7A C15A C14A 109.0(8) . .
F8A C15A C14A 112.1(8) . .
F9A C15A C14A 108.1(9) . .
F4B C13B F3B 108.1(7) . .
F4B C13B C12 110.1(7) . .
F3B C13B C12 108.1(6) . .
F4B C13B C14B 109.8(7) . .
F3B C13B C14B 107.5(7) . .
C12 C13B C14B 113.0(6) . .
F6B C14B F5B 109.5(7) . .
F6B C14B C15B 107.7(8) . .
F5B C14B C15B 108.1(7) . .
F6B C14B C13B 109.5(7) . .
F5B C14B C13B 107.2(7) . .
C15B C14B C13B 114.8(7) . .
F7B C15B F8B 109.0(9) . .
F7B C15B F9B 106.6(9) . .
F8B C15B F9B 107.1(9) . .
F7B C15B C14B 109.5(8) . .
F8B C15B C14B 113.2(8) . .
F9B C15B C14B 111.2(9) . .
N2 C16 C17 111.2(3) . .
N2 C16 H16A 109.4 . .
C17 C16 H16A 109.4 . .
N2 C16 H16B 109.4 . .
C17 C16 H16B 109.4 . .
H16A C16 H16B 108.0 . .
F10 C17 F11 106.8(3) . .
F10 C17 C16 109.8(3) . .
F11 C17 C16 110.2(4) . .
F10 C17 C18 109.1(3) . .
F11 C17 C18 108.1(3) . .
C16 C17 C18 112.6(4) . .
F12 C18 F13 107.9(4) . .
F12 C18 C19B 108.6(13) . .
F13 C18 C19B 109.4(8) . .
F12 C18 C17 107.4(3) . .
F13 C18 C17 107.6(4) . .
C19B C18 C17 115.6(14) . .
F12 C18 C19A 106.1(12) . .
F13 C18 C19A 107.6(8) . .
C17 C18 C19A 119.7(14) . .
F15A C19A F14A 105(4) . .
F15A C19A C20A 107.3(13) . .
F14A C19A C20A 110(4) . .
F15A C19A C18 107(2) . .
F14A C19A C18 108(3) . .
C20A C19A C18 118(2) . .
F16A C20A F18A 109.2(13) . .
F16A C20A F17A 107.4(14) . .
F18A C20A F17A 109.0(14) . .
F16A C20A C19A 110.3(16) . .
F18A C20A C19A 109.8(16) . .
F17A C20A C19A 111.1(14) . .
F15B C19B F14B 106(4) . .
F15B C19B C18 105(2) . .
F14B C19B C18 108(3) . .
F15B C19B C20B 107.5(13) . .
F14B C19B C20B 109(3) . .
C18 C19B C20B 121(2) . .
F18B C20B F16B 109.4(16) . .
F18B C20B F17B 107.9(15) . .
F16B C20B F17B 108.8(17) . .
F18B C20B C19B 111.6(18) . .
F16B C20B C19B 108.5(17) . .
F17B C20B C19B 110.6(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 C3 1.875(4) .
Br2 C8 1.888(3) .
O1 C1 1.204(4) .
O2 C10 1.211(4) .
O3 C5 1.203(5) .
O4 C6 1.206(4) .
N1 C10 1.401(5) .
N1 C1 1.404(5) .
N1 C11 1.441(5) .
N2 C6 1.399(5) .
N2 C5 1.409(5) .
N2 C16 1.442(5) .
C1 C2 1.497(6) .
C2 C3 1.390(6) .
C2 C9 1.405(5) .
C3 C4 1.394(5) .
C4 C7 1.395(5) .
C4 C5 1.493(6) .
C6 C7 1.496(6) .
C7 C8 1.385(5) .
C8 C9 1.382(5) .
C9 C10 1.489(6) .
F1 C12 1.338(5) .
F2 C12 1.339(5) .
C11 C12 1.513(6) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C13B 1.566(10) .
C12 C13A 1.583(11) .
F3A C13A 1.343(10) .
F4A C13A 1.338(10) .
C13A C14A 1.549(12) .
F5A C14A 1.323(11) .
F6A C14A 1.298(11) .
C14A C15A 1.547(13) .
F7A C15A 1.295(12) .
F8A C15A 1.300(11) .
F9A C15A 1.335(12) .
F3B C13B 1.328(10) .
F4B C13B 1.320(11) .
C13B C14B 1.573(11) .
F5B C14B 1.342(10) .
F6B C14B 1.310(10) .
C14B C15B 1.529(12) .
F7B C15B 1.319(11) .
F8B C15B 1.319(11) .
F9B C15B 1.338(12) .
F10 C17 1.357(5) .
F11 C17 1.357(5) .
F12 C18 1.340(5) .
F13 C18 1.348(5) .
C16 C17 1.514(6) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C18 1.537(6) .
C18 C19B 1.49(2) .
C18 C19A 1.58(2) .
F14A C19A 1.361(14) .
F15A C19A 1.33(3) .
C19A C20A 1.54(3) .
F16A C20A 1.33(2) .
F17A C20A 1.32(2) .
F18A C20A 1.327(16) .
F14B C19B 1.361(14) .
F15B C19B 1.33(3) .
C19B C20B 1.54(3) .
F16B C20B 1.32(2) .
F17B C20B 1.33(3) .
F18B C20B 1.322(19) .
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
C10 N1 C1 O1 179.2(4) . . . .
C11 N1 C1 O1 5.3(6) . . . .
C10 N1 C1 C2 -1.1(4) . . . .
C11 N1 C1 C2 -175.0(3) . . . .
O1 C1 C2 C3 2.7(7) . . . .
N1 C1 C2 C3 -177.0(4) . . . .
O1 C1 C2 C9 179.6(4) . . . .
N1 C1 C2 C9 -0.1(4) . . . .
C9 C2 C3 C4 -2.2(5) . . . .
C1 C2 C3 C4 174.3(4) . . . .
C9 C2 C3 Br1 178.4(3) . . . .
C1 C2 C3 Br1 -5.1(6) . . . .
C2 C3 C4 C7 1.9(5) . . . .
Br1 C3 C4 C7 -178.6(3) . . . .
C2 C3 C4 C5 -173.3(4) . . . .
Br1 C3 C4 C5 6.1(6) . . . .
C6 N2 C5 O3 178.5(4) . . . .
C16 N2 C5 O3 5.6(6) . . . .
C6 N2 C5 C4 -0.1(4) . . . .
C16 N2 C5 C4 -173.1(3) . . . .
C3 C4 C5 O3 -2.9(7) . . . .
C7 C4 C5 O3 -178.7(4) . . . .
C3 C4 C5 N2 175.6(4) . . . .
C7 C4 C5 N2 -0.2(4) . . . .
C5 N2 C6 O4 -176.9(4) . . . .
C16 N2 C6 O4 -4.1(6) . . . .
C5 N2 C6 C7 0.4(4) . . . .
C16 N2 C6 C7 173.1(3) . . . .
C3 C4 C7 C8 0.3(6) . . . .
C5 C4 C7 C8 176.4(3) . . . .
C3 C4 C7 C6 -175.8(3) . . . .
C5 C4 C7 C6 0.4(4) . . . .
O4 C6 C7 C8 1.0(7) . . . .
N2 C6 C7 C8 -176.1(4) . . . .
O4 C6 C7 C4 176.6(4) . . . .
N2 C6 C7 C4 -0.4(4) . . . .
C4 C7 C8 C9 -2.2(5) . . . .
C6 C7 C8 C9 172.9(4) . . . .
C4 C7 C8 Br2 178.9(3) . . . .
C6 C7 C8 Br2 -6.0(6) . . . .
C7 C8 C9 C2 1.9(5) . . . .
Br2 C8 C9 C2 -179.2(3) . . . .
C7 C8 C9 C10 -175.7(4) . . . .
Br2 C8 C9 C10 3.2(6) . . . .
C3 C2 C9 C8 0.3(6) . . . .
C1 C2 C9 C8 -176.9(3) . . . .
C3 C2 C9 C10 178.4(3) . . . .
C1 C2 C9 C10 1.2(4) . . . .
C1 N1 C10 O2 -178.6(4) . . . .
C11 N1 C10 O2 -4.6(6) . . . .
C1 N1 C10 C9 1.9(4) . . . .
C11 N1 C10 C9 175.9(3) . . . .
C8 C9 C10 O2 -3.5(7) . . . .
C2 C9 C10 O2 178.6(4) . . . .
C8 C9 C10 N1 176.0(4) . . . .
C2 C9 C10 N1 -1.9(4) . . . .
C10 N1 C11 C12 99.1(4) . . . .
C1 N1 C11 C12 -87.7(4) . . . .
N1 C11 C12 F1 63.3(5) . . . .
N1 C11 C12 F2 -53.5(5) . . . .
N1 C11 C12 C13B -160.2(5) . . . .
N1 C11 C12 C13A 169.8(4) . . . .
F1 C12 C13A F4A 161.1(6) . . . .
F2 C12 C13A F4A -82.6(8) . . . .
C11 C12 C13A F4A 46.2(8) . . . .
C13B C12 C13A F4A -75.8(11) . . . .
F1 C12 C13A F3A 43.6(7) . . . .
F2 C12 C13A F3A 159.9(6) . . . .
C11 C12 C13A F3A -71.4(7) . . . .
C13B C12 C13A F3A 166.6(15) . . . .
F1 C12 C13A C14A -77.1(7) . . . .
F2 C12 C13A C14A 39.2(9) . . . .
C11 C12 C13A C14A 167.9(6) . . . .
C13B C12 C13A C14A 45.9(9) . . . .
F4A C13A C14A F6A 163.3(9) . . . .
F3A C13A C14A F6A -80.7(10) . . . .
C12 C13A C14A F6A 41.0(10) . . . .
F4A C13A C14A F5A 47.1(11) . . . .
F3A C13A C14A F5A 163.1(9) . . . .
C12 C13A C14A F5A -75.1(9) . . . .
F4A C13A C14A C15A -73.6(10) . . . .
F3A C13A C14A C15A 42.3(11) . . . .
C12 C13A C14A C15A 164.1(7) . . . .
F6A C14A C15A F7A -61.9(11) . . . .
F5A C14A C15A F7A 54.0(11) . . . .
C13A C14A C15A F7A 174.9(8) . . . .
F6A C14A C15A F8A 59.9(12) . . . .
F5A C14A C15A F8A 175.8(9) . . . .
C13A C14A C15A F8A -63.3(12) . . . .
F6A C14A C15A F9A -179.7(8) . . . .
F5A C14A C15A F9A -63.8(11) . . . .
C13A C14A C15A F9A 57.1(11) . . . .
F1 C12 C13B F4B -48.8(8) . . . .
F2 C12 C13B F4B 60.3(7) . . . .
C11 C12 C13B F4B 176.1(5) . . . .
C13A C12 C13B F4B -114.1(13) . . . .
F1 C12 C13B F3B -166.7(5) . . . .
F2 C12 C13B F3B -57.6(7) . . . .
C11 C12 C13B F3B 58.2(7) . . . .
C13A C12 C13B F3B 127.9(14) . . . .
F1 C12 C13B C14B 74.4(8) . . . .
F2 C12 C13B C14B -176.5(7) . . . .
C11 C12 C13B C14B -60.7(8) . . . .
C13A C12 C13B C14B 9.0(8) . . . .
F4B C13B C14B F6B -179.8(7) . . . .
F3B C13B C14B F6B -62.4(9) . . . .
C12 C13B C14B F6B 56.8(9) . . . .
F4B C13B C14B F5B 61.4(9) . . . .
F3B C13B C14B F5B 178.9(7) . . . .
C12 C13B C14B F5B -61.9(9) . . . .
F4B C13B C14B C15B -58.6(11) . . . .
F3B C13B C14B C15B 58.9(10) . . . .
C12 C13B C14B C15B 178.1(8) . . . .
F6B C14B C15B F7B -55.3(11) . . . .
F5B C14B C15B F7B 63.0(11) . . . .
C13B C14B C15B F7B -177.5(8) . . . .
F6B C14B C15B F8B 66.5(10) . . . .
F5B C14B C15B F8B -175.2(8) . . . .
C13B C14B C15B F8B -55.7(11) . . . .
F6B C14B C15B F9B -172.8(8) . . . .
F5B C14B C15B F9B -54.6(11) . . . .
C13B C14B C15B F9B 65.0(11) . . . .
C6 N2 C16 C17 88.8(4) . . . .
C5 N2 C16 C17 -99.1(4) . . . .
N2 C16 C17 F10 -73.1(4) . . . .
N2 C16 C17 F11 44.2(4) . . . .
N2 C16 C17 C18 165.0(3) . . . .
F10 C17 C18 F12 -76.5(4) . . . .
F11 C17 C18 F12 167.7(3) . . . .
C16 C17 C18 F12 45.8(5) . . . .
F10 C17 C18 F13 167.5(3) . . . .
F11 C17 C18 F13 51.7(4) . . . .
C16 C17 C18 F13 -70.2(4) . . . .
F10 C17 C18 C19B 44.9(11) . . . .
F11 C17 C18 C19B -70.9(10) . . . .
C16 C17 C18 C19B 167.1(10) . . . .
F10 C17 C18 C19A 44.4(10) . . . .
F11 C17 C18 C19A -71.4(10) . . . .
C16 C17 C18 C19A 166.6(10) . . . .
F12 C18 C19A F15A 172.1(13) . . . .
F13 C18 C19A F15A -72.6(19) . . . .
C19B C18 C19A F15A 44(21) . . . .
C17 C18 C19A F15A 50.6(17) . . . .
F12 C18 C19A F14A 59(4) . . . .
F13 C18 C19A F14A 174(4) . . . .
C19B C18 C19A F14A -69(20) . . . .
C17 C18 C19A F14A -63(4) . . . .
F12 C18 C19A C20A -66.5(18) . . . .
F13 C18 C19A C20A 49(2) . . . .
C19B C18 C19A C20A 166(22) . . . .
C17 C18 C19A C20A 172.0(14) . . . .
F15A C19A C20A F16A -177.9(18) . . . .
F14A C19A C20A F16A -64(3) . . . .
C18 C19A C20A F16A 61(2) . . . .
F15A C19A C20A F18A -57(2) . . . .
F14A C19A C20A F18A 57(3) . . . .
C18 C19A C20A F18A -178.9(15) . . . .
F15A C19A C20A F17A 63(2) . . . .
F14A C19A C20A F17A 177(3) . . . .
C18 C19A C20A F17A -58(2) . . . .
F12 C18 C19B F15B -67.6(14) . . . .
F13 C18 C19B F15B 50.0(19) . . . .
C17 C18 C19B F15B 171.7(11) . . . .
C19A C18 C19B F15B -14(19) . . . .
F12 C18 C19B F14B 45(4) . . . .
F13 C18 C19B F14B 163(4) . . . .
C17 C18 C19B F14B -76(4) . . . .
C19A C18 C19B F14B 98(22) . . . .
F12 C18 C19B C20B 171.3(16) . . . .
F13 C18 C19B C20B -71(2) . . . .
C17 C18 C19B C20B 51(2) . . . .
C19A C18 C19B C20B -135(21) . . . .
F15B C19B C20B F18B 172.5(18) . . . .
F14B C19B C20B F18B 58(4) . . . .
C18 C19B C20B F18B -68(3) . . . .
F15B C19B C20B F16B 52(2) . . . .
F14B C19B C20B F16B -62(4) . . . .
C18 C19B C20B F16B 171.6(16) . . . .
F15B C19B C20B F17B -67(2) . . . .
F14B C19B C20B F17B 178(3) . . . .
C18 C19B C20B F17B 52(2) . . . .
