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#$Date: 2022-11-30 10:47:10 +0200 (Wed, 30 Nov 2022) $
#$Revision: 279644 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/63/8106304.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_8106304
loop_
_publ_author_name
'Feng, Ying'
'Guo, Wei'
'Liu, Zhi'
'Luo, Xinyu'
'Zhang, Dingchao'
'Li, Li'
'Hu, Zhenhao'
_publ_section_title
;
 Crystal structure of 2,12-dibromo-5,15-dihexyl-5,15-dihydrobenzo
 [1,2-b:5,6-c′]dicarbazole, C38H38Br2N2
;
_journal_issue                   5
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              809
_journal_page_last               811
_journal_paper_doi               10.1515/ncrs-2018-0020
_journal_volume                  233
_journal_year                    2018
_chemical_formula_moiety         'C38 H38 Br2 N2'
_chemical_formula_sum            'C38 H38 Br2 N2'
_chemical_formula_weight         682.52
_chemical_name_common
;
2,12-dibromo-5,15-dihexyl-5,15-dihydrobenzo [1,2-b:5,6-c']dicarbazole
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.1190(10)
_cell_angle_beta                 97.9920(10)
_cell_angle_gamma                106.9950(10)
_cell_formula_units_Z            2
_cell_length_a                   8.2069(11)
_cell_length_b                   11.9435(15)
_cell_length_c                   16.817(2)
_cell_measurement_reflns_used    9990
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      27.30
_cell_measurement_theta_min      2.21
_cell_volume                     1559.5(3)
_computing_cell_refinement       'Bruker SAINT (Bruker, 2005) [1]'
_computing_data_collection       'Bruker APEX2 (Bruker, 2005) [1]'
_computing_data_reduction        'Bruker SAINT (Bruker, 2005) [1]'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker, 2005) [1]'
_computing_publication_material  'Bruker SHELXTL (Bruker, 2005) [1]'
_computing_structure_refinement  'SHELXL-2014/7 [2]'
_computing_structure_solution    'SHELXL-2014/7 [2]'
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17971
_diffrn_reflns_theta_full        27.30
_diffrn_reflns_theta_max         27.30
_diffrn_reflns_theta_min         2.12
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.629
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3191
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX2 Software Suite (Bruker, 2005) [1]'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.573
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.195
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.800
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         6960
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.800
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0300
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.1025
_reflns_number_gt                6065
_reflns_number_total             6960
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2018-0020_suppl.cif
_cod_data_source_block           gv004
_cod_original_cell_volume        1559.5(4)
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8106304
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.91687(3) 0.697859(17) 0.794856(11) 0.03158(8) Uani 1 1 d . . .
Br2 Br 1.08164(3) 1.378099(18) 0.412577(12) 0.03921(9) Uani 1 1 d . . .
N1 N 0.67921(19) 0.89855(14) 1.06870(8) 0.0242(3) Uani 1 1 d . . .
N2 N 0.76968(18) 1.03001(12) 0.64792(8) 0.0198(3) Uani 1 1 d . . .
C1 C 0.4626(4) 0.6257(2) 1.41650(14) 0.0494(6) Uani 1 1 d . . .
H1A H 0.3635 0.6000 1.3759 0.074 Uiso 1 1 calc R . .
H1B H 0.4259 0.6278 1.4681 0.074 Uiso 1 1 calc R . .
H1C H 0.5304 0.5724 1.4166 0.074 Uiso 1 1 calc R . .
C2 C 0.5701(3) 0.74752(18) 1.39896(11) 0.0311(4) Uani 1 1 d . . .
H2A H 0.5047 0.8022 1.4042 0.037 Uiso 1 1 calc R . .
H2B H 0.6729 0.7712 1.4387 0.037 Uiso 1 1 calc R . .
C3 C 0.6228(2) 0.75463(16) 1.31570(10) 0.0268(4) Uani 1 1 d . . .
H3A H 0.6920 0.7021 1.3112 0.032 Uiso 1 1 calc R . .
H3B H 0.5202 0.7279 1.2761 0.032 Uiso 1 1 calc R . .
C4 C 0.7242(2) 0.87695(16) 1.29675(10) 0.0250(4) Uani 1 1 d . . .
H4A H 0.8258 0.9036 1.3370 0.030 Uiso 1 1 calc R . .
H4B H 0.6543 0.9290 1.3012 0.030 Uiso 1 1 calc R . .
C5 C 0.7814(2) 0.88774(17) 1.21358(10) 0.0260(4) Uani 1 1 d . . .
H5A H 0.8505 0.9677 1.2081 0.031 Uiso 1 1 calc R . .
H5B H 0.8532 0.8370 1.2090 0.031 Uiso 1 1 calc R . .
C6 C 0.6295(2) 0.85508(17) 1.14542(10) 0.0253(4) Uani 1 1 d . . .
H6A H 0.5817 0.7705 1.1404 0.030 Uiso 1 1 calc R . .
H6B H 0.5404 0.8873 1.1587 0.030 Uiso 1 1 calc R . .
C7 C 0.7004(2) 1.01186(16) 1.04650(10) 0.0224(3) Uani 1 1 d . . .
C8 C 0.7574(2) 1.02761(15) 0.97023(10) 0.0195(3) Uani 1 1 d . . .
C9 C 0.7802(2) 1.13914(15) 0.93551(10) 0.0195(3) Uani 1 1 d . . .
C10 C 0.8063(2) 1.16469(15) 0.85298(10) 0.0189(3) Uani 1 1 d . . .
C11 C 0.7609(2) 1.07529(14) 0.79208(9) 0.0180(3) Uani 1 1 d . . .
H11 H 0.7092 0.9979 0.8035 0.022 Uiso 1 1 calc R . .
C12 C 0.7940(2) 1.10390(14) 0.71513(10) 0.0184(3) Uani 1 1 d . . .
C13 C 0.7056(2) 0.90330(14) 0.64624(10) 0.0207(3) Uani 1 1 d . . .
H13A H 0.7395 0.8767 0.6987 0.025 Uiso 1 1 calc R . .
H13B H 0.7595 0.8714 0.6076 0.025 Uiso 1 1 calc R . .
C14 C 0.5118(2) 0.85520(17) 0.62457(13) 0.0300(4) Uani 1 1 d . . .
H14A H 0.4789 0.8706 0.5690 0.036 Uiso 1 1 calc R . .
H14B H 0.4572 0.8954 0.6579 0.036 Uiso 1 1 calc R . .
C15 C 0.4475(3) 0.72346(17) 0.63609(13) 0.0319(4) Uani 1 1 d . . .
H15A H 0.5295 0.6871 0.6195 0.038 Uiso 1 1 calc R . .
H15B H 0.3389 0.6910 0.6012 0.038 Uiso 1 1 calc R . .
C16 C 0.4218(3) 0.69167(16) 0.72254(12) 0.0307(4) Uani 1 1 d . . .
H16A H 0.5271 0.7297 0.7584 0.037 Uiso 1 1 calc R . .
H16B H 0.3314 0.7210 0.7376 0.037 Uiso 1 1 calc R . .
C17 C 0.3744(3) 0.56068(18) 0.73291(14) 0.0407(5) Uani 1 1 d . . .
H17A H 0.2730 0.5231 0.6946 0.049 Uiso 1 1 calc R . .
H17B H 0.4677 0.5328 0.7198 0.049 Uiso 1 1 calc R . .
C18 C 0.3387(4) 0.5226(2) 0.81608(14) 0.0491(6) Uani 1 1 d . . .
H18A H 0.4369 0.5609 0.8549 0.074 Uiso 1 1 calc R . .
H18B H 0.3164 0.4392 0.8181 0.074 Uiso 1 1 calc R . .
H18C H 0.2401 0.5436 0.8280 0.074 Uiso 1 1 calc R . .
C19 C 0.7291(2) 0.83904(16) 1.01061(10) 0.0225(3) Uani 1 1 d . . .
C20 C 0.7813(2) 0.91555(15) 0.94882(10) 0.0190(3) Uani 1 1 d . . .
C21 C 0.8482(2) 0.87274(15) 0.88654(10) 0.0209(3) Uani 1 1 d . . .
H21 H 0.8931 0.9215 0.8469 0.025 Uiso 1 1 calc R . .
C22 C 0.8455(2) 0.75719(16) 0.88572(10) 0.0248(4) Uani 1 1 d . . .
C23 C 0.7871(3) 0.68139(17) 0.94493(12) 0.0308(4) Uani 1 1 d . . .
H23 H 0.7855 0.6034 0.9411 0.037 Uiso 1 1 calc R . .
C24 C 0.7314(2) 0.72274(17) 1.00966(11) 0.0287(4) Uani 1 1 d . . .
H24 H 0.6964 0.6746 1.0513 0.034 Uiso 1 1 calc R . .
C25 C 0.7687(2) 1.23239(16) 0.98529(10) 0.0244(4) Uani 1 1 d . . .
C26 C 0.7106(2) 1.21017(17) 1.06084(11) 0.0283(4) Uani 1 1 d . . .
H26 H 0.6983 1.2720 1.0908 0.034 Uiso 1 1 calc R . .
C27 C 0.6724(2) 1.10153(17) 1.09112(10) 0.0260(4) Uani 1 1 d . . .
H27 H 0.6292 1.0875 1.1396 0.031 Uiso 1 1 calc R . .
C28 C 0.8185(2) 1.35001(16) 0.95954(11) 0.0288(4) Uani 1 1 d . . .
H28 H 0.8124 1.4103 0.9930 0.035 Uiso 1 1 calc R . .
C29 C 0.8738(2) 1.37594(16) 0.88841(11) 0.0282(4) Uani 1 1 d . . .
H29 H 0.9186 1.4539 0.8762 0.034 Uiso 1 1 calc R . .
C30 C 0.8644(2) 1.28421(15) 0.83106(10) 0.0216(3) Uani 1 1 d . . .
C31 C 0.8989(2) 1.31044(15) 0.75271(10) 0.0225(3) Uani 1 1 d . . .
H31 H 0.9421 1.3881 0.7395 0.027 Uiso 1 1 calc R . .
C32 C 0.8689(2) 1.22152(15) 0.69523(10) 0.0199(3) Uani 1 1 d . . .
C33 C 0.8927(2) 1.21716(15) 0.61180(10) 0.0203(3) Uani 1 1 d . . .
C34 C 0.9666(2) 1.30189(15) 0.56011(10) 0.0234(3) Uani 1 1 d . . .
H34 H 1.0098 1.3806 0.5768 0.028 Uiso 1 1 calc R . .
C35 C 0.9734(2) 1.26465(16) 0.48328(11) 0.0248(4) Uani 1 1 d . . .
C36 C 0.9092(2) 1.14791(16) 0.45597(11) 0.0255(4) Uani 1 1 d . . .
H36 H 0.9163 1.1269 0.4036 0.031 Uiso 1 1 calc R . .
C37 C 0.8350(2) 1.06309(15) 0.50653(10) 0.0230(3) Uani 1 1 d . . .
H37 H 0.7903 0.9849 0.4887 0.028 Uiso 1 1 calc R . .
C38 C 0.8290(2) 1.09768(14) 0.58478(10) 0.0198(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'
N N 0.0061 0.0033 '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
C7 N1 C19 108.62(14) . .
C7 N1 C6 124.16(15) . .
C19 N1 C6 126.92(15) . .
C12 N2 C38 108.41(14) . .
C12 N2 C13 125.29(14) . .
C38 N2 C13 126.15(14) . .
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C3 C2 C1 113.17(17) . .
C3 C2 H2A 108.9 . .
C1 C2 H2A 108.9 . .
C3 C2 H2B 108.9 . .
C1 C2 H2B 108.9 . .
H2A C2 H2B 107.8 . .
C4 C3 C2 113.35(15) . .
C4 C3 H3A 108.9 . .
C2 C3 H3A 108.9 . .
C4 C3 H3B 108.9 . .
C2 C3 H3B 108.9 . .
H3A C3 H3B 107.7 . .
C3 C4 C5 115.01(15) . .
C3 C4 H4A 108.5 . .
C5 C4 H4A 108.5 . .
C3 C4 H4B 108.5 . .
C5 C4 H4B 108.5 . .
H4A C4 H4B 107.5 . .
C6 C5 C4 112.63(14) . .
C6 C5 H5A 109.1 . .
C4 C5 H5A 109.1 . .
C6 C5 H5B 109.1 . .
C4 C5 H5B 109.1 . .
H5A C5 H5B 107.8 . .
N1 C6 C5 112.26(14) . .
N1 C6 H6A 109.2 . .
C5 C6 H6A 109.2 . .
N1 C6 H6B 109.2 . .
C5 C6 H6B 109.2 . .
H6A C6 H6B 107.9 . .
N1 C7 C27 126.28(16) . .
N1 C7 C8 110.41(15) . .
C27 C7 C8 123.31(17) . .
C7 C8 C9 118.60(15) . .
C7 C8 C20 104.79(15) . .
C9 C8 C20 136.60(15) . .
C25 C9 C8 116.96(15) . .
C25 C9 C10 117.13(15) . .
C8 C9 C10 125.85(15) . .
C11 C10 C30 118.69(15) . .
C11 C10 C9 121.57(16) . .
C30 C10 C9 119.48(15) . .
C12 C11 C10 119.22(16) . .
C12 C11 H11 120.4 . .
C10 C11 H11 120.4 . .
C11 C12 N2 128.80(15) . .
C11 C12 C32 121.80(15) . .
N2 C12 C32 109.36(14) . .
N2 C13 C14 113.93(14) . .
N2 C13 H13A 108.8 . .
C14 C13 H13A 108.8 . .
N2 C13 H13B 108.8 . .
C14 C13 H13B 108.8 . .
H13A C13 H13B 107.7 . .
C13 C14 C15 112.02(15) . .
C13 C14 H14A 109.2 . .
C15 C14 H14A 109.2 . .
C13 C14 H14B 109.2 . .
C15 C14 H14B 109.2 . .
H14A C14 H14B 107.9 . .
C14 C15 C16 114.01(17) . .
C14 C15 H15A 108.7 . .
C16 C15 H15A 108.7 . .
C14 C15 H15B 108.7 . .
C16 C15 H15B 108.7 . .
H15A C15 H15B 107.6 . .
C17 C16 C15 112.27(17) . .
C17 C16 H16A 109.2 . .
C15 C16 H16A 109.2 . .
C17 C16 H16B 109.1 . .
C15 C16 H16B 109.2 . .
H16A C16 H16B 107.9 . .
C18 C17 C16 115.08(18) . .
C18 C17 H17A 108.5 . .
C16 C17 H17A 108.5 . .
C18 C17 H17B 108.5 . .
C16 C17 H17B 108.5 . .
H17A C17 H17B 107.5 . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
N1 C19 C24 127.84(16) . .
N1 C19 C20 109.10(15) . .
C24 C19 C20 123.06(16) . .
C21 C20 C19 117.42(15) . .
C21 C20 C8 135.53(16) . .
C19 C20 C8 106.96(14) . .
C22 C21 C20 118.46(16) . .
C22 C21 H21 120.8 . .
C20 C21 H21 120.8 . .
C21 C22 C23 123.50(16) . .
C21 C22 Br1 117.39(13) . .
C23 C22 Br1 119.04(13) . .
C24 C23 C22 119.44(17) . .
C24 C23 H23 120.3 . .
C22 C23 H23 120.3 . .
C23 C24 C19 117.89(17) . .
C23 C24 H24 121.1 . .
C19 C24 H24 121.1 . .
C26 C25 C9 120.70(17) . .
C26 C25 C28 119.42(16) . .
C9 C25 C28 119.87(16) . .
C27 C26 C25 122.26(17) . .
C27 C26 H26 118.9 . .
C25 C26 H26 118.9 . .
C26 C27 C7 117.39(16) . .
C26 C27 H27 121.3 . .
C7 C27 H27 121.3 . .
C29 C28 C25 121.89(16) . .
C29 C28 H28 119.1 . .
C25 C28 H28 119.1 . .
C28 C29 C30 120.46(17) . .
C28 C29 H29 119.8 . .
C30 C29 H29 119.8 . .
C31 C30 C10 120.23(15) . .
C31 C30 C29 120.58(16) . .
C10 C30 C29 119.02(16) . .
C32 C31 C30 120.19(16) . .
C32 C31 H31 119.9 . .
C30 C31 H31 119.9 . .
C31 C32 C12 119.18(16) . .
C31 C32 C33 134.43(16) . .
C12 C32 C33 106.37(14) . .
C34 C33 C38 119.92(15) . .
C34 C33 C32 133.32(16) . .
C38 C33 C32 106.70(15) . .
C35 C34 C33 117.50(16) . .
C35 C34 H34 121.2 . .
C33 C34 H34 121.2 . .
C34 C35 C36 122.95(17) . .
C34 C35 Br2 118.33(14) . .
C36 C35 Br2 118.70(13) . .
C37 C36 C35 120.12(16) . .
C37 C36 H36 119.9 . .
C35 C36 H36 119.9 . .
C36 C37 C38 118.24(16) . .
C36 C37 H37 120.9 . .
C38 C37 H37 120.9 . .
C37 C38 N2 129.58(16) . .
C37 C38 C33 121.24(16) . .
N2 C38 C33 109.16(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 C22 1.9149(17) .
Br2 C35 1.9066(18) .
N1 C7 1.372(2) .
N1 C19 1.380(2) .
N1 C6 1.458(2) .
N2 C12 1.388(2) .
N2 C38 1.391(2) .
N2 C13 1.449(2) .
C1 C2 1.518(3) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 C3 1.517(2) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C4 1.514(3) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 C5 1.530(2) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 C6 1.529(2) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C27 1.397(2) .
C7 C8 1.420(2) .
C8 C9 1.428(2) .
C8 C20 1.460(2) .
C9 C25 1.425(2) .
C9 C10 1.453(2) .
C10 C11 1.409(2) .
C10 C30 1.433(2) .
C11 C12 1.382(2) .
C11 H11 0.9300 .
C12 C32 1.420(2) .
C13 C14 1.515(2) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C15 1.528(3) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C16 1.531(3) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C17 1.514(3) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 C18 1.513(3) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 C24 1.395(2) .
C19 C20 1.413(2) .
C20 C21 1.407(2) .
C21 C22 1.374(2) .
C21 H21 0.9300 .
C22 C23 1.387(3) .
C23 C24 1.381(3) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25 C26 1.417(2) .
C25 C28 1.430(3) .
C26 C27 1.360(3) .
C26 H26 0.9300 .
C27 H27 0.9300 .
C28 C29 1.343(3) .
C28 H28 0.9300 .
C29 C30 1.436(2) .
C29 H29 0.9300 .
C30 C31 1.403(2) .
C31 C32 1.378(2) .
C31 H31 0.9300 .
C32 C33 1.446(2) .
C33 C34 1.392(2) .
C33 C38 1.418(2) .
C34 C35 1.379(2) .
C34 H34 0.9300 .
C35 C36 1.390(3) .
C36 C37 1.381(2) .
C36 H36 0.9300 .
C37 C38 1.390(2) .
C37 H37 0.9300 .
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
C1 C2 C3 C4 177.78(18) . . . .
C2 C3 C4 C5 179.47(15) . . . .
C3 C4 C5 C6 61.9(2) . . . .
C7 N1 C6 C5 -79.8(2) . . . .
C19 N1 C6 C5 93.2(2) . . . .
C4 C5 C6 N1 162.42(15) . . . .
C19 N1 C7 C27 -176.66(16) . . . .
C6 N1 C7 C27 -2.6(3) . . . .
C19 N1 C7 C8 2.98(19) . . . .
C6 N1 C7 C8 177.08(14) . . . .
N1 C7 C8 C9 177.56(14) . . . .
C27 C7 C8 C9 -2.8(2) . . . .
N1 C7 C8 C20 -3.72(18) . . . .
C27 C7 C8 C20 175.93(15) . . . .
C7 C8 C9 C25 9.1(2) . . . .
C20 C8 C9 C25 -169.12(18) . . . .
C7 C8 C9 C10 -167.94(15) . . . .
C20 C8 C9 C10 13.9(3) . . . .
C25 C9 C10 C11 -157.53(15) . . . .
C8 C9 C10 C11 19.5(2) . . . .
C25 C9 C10 C30 16.5(2) . . . .
C8 C9 C10 C30 -166.44(15) . . . .
C30 C10 C11 C12 8.1(2) . . . .
C9 C10 C11 C12 -177.73(14) . . . .
C10 C11 C12 N2 175.83(15) . . . .
C10 C11 C12 C32 -1.5(2) . . . .
C38 N2 C12 C11 -177.13(15) . . . .
C13 N2 C12 C11 -1.5(3) . . . .
C38 N2 C12 C32 0.51(17) . . . .
C13 N2 C12 C32 176.17(14) . . . .
C12 N2 C13 C14 91.38(19) . . . .
C38 N2 C13 C14 -93.71(19) . . . .
N2 C13 C14 C15 -171.21(15) . . . .
C13 C14 C15 C16 83.3(2) . . . .
C14 C15 C16 C17 -174.58(18) . . . .
C15 C16 C17 C18 -177.2(2) . . . .
C7 N1 C19 C24 178.84(17) . . . .
C6 N1 C19 C24 5.0(3) . . . .
C7 N1 C19 C20 -0.92(19) . . . .
C6 N1 C19 C20 -174.81(15) . . . .
N1 C19 C20 C21 175.74(14) . . . .
C24 C19 C20 C21 -4.0(2) . . . .
N1 C19 C20 C8 -1.40(18) . . . .
C24 C19 C20 C8 178.83(16) . . . .
C7 C8 C20 C21 -173.32(18) . . . .
C9 C8 C20 C21 5.0(3) . . . .
C7 C8 C20 C19 3.05(17) . . . .
C9 C8 C20 C19 -178.58(19) . . . .
C19 C20 C21 C22 5.3(2) . . . .
C8 C20 C21 C22 -178.56(17) . . . .
C20 C21 C22 C23 -2.8(3) . . . .
C20 C21 C22 Br1 174.16(12) . . . .
C21 C22 C23 C24 -1.4(3) . . . .
Br1 C22 C23 C24 -178.39(14) . . . .
C22 C23 C24 C19 2.9(3) . . . .
N1 C19 C24 C23 -179.86(18) . . . .
C20 C19 C24 C23 -0.1(3) . . . .
C8 C9 C25 C26 -9.6(2) . . . .
C10 C9 C25 C26 167.68(15) . . . .
C8 C9 C25 C28 169.49(15) . . . .
C10 C9 C25 C28 -13.2(2) . . . .
C9 C25 C26 C27 3.6(3) . . . .
C28 C25 C26 C27 -175.54(17) . . . .
C25 C26 C27 C7 3.1(3) . . . .
N1 C7 C27 C26 176.14(17) . . . .
C8 C7 C27 C26 -3.5(3) . . . .
C26 C25 C28 C29 -179.74(17) . . . .
C9 C25 C28 C29 1.2(3) . . . .
C25 C28 C29 C30 7.9(3) . . . .
C11 C10 C30 C31 -9.1(2) . . . .
C9 C10 C30 C31 176.66(15) . . . .
C11 C10 C30 C29 166.12(15) . . . .
C9 C10 C30 C29 -8.1(2) . . . .
C28 C29 C30 C31 170.92(17) . . . .
C28 C29 C30 C10 -4.3(3) . . . .
C10 C30 C31 C32 3.2(2) . . . .
C29 C30 C31 C32 -171.91(16) . . . .
C30 C31 C32 C12 3.5(2) . . . .
C30 C31 C32 C33 -178.45(18) . . . .
C11 C12 C32 C31 -4.4(2) . . . .
N2 C12 C32 C31 177.75(14) . . . .
C11 C12 C32 C33 177.01(14) . . . .
N2 C12 C32 C33 -0.82(17) . . . .
C31 C32 C33 C34 5.4(3) . . . .
C12 C32 C33 C34 -176.37(17) . . . .
C31 C32 C33 C38 -177.44(18) . . . .
C12 C32 C33 C38 0.81(17) . . . .
C38 C33 C34 C35 0.4(2) . . . .
C32 C33 C34 C35 177.30(17) . . . .
C33 C34 C35 C36 0.5(3) . . . .
C33 C34 C35 Br2 -177.72(12) . . . .
C34 C35 C36 C37 -0.2(3) . . . .
Br2 C35 C36 C37 177.94(13) . . . .
C35 C36 C37 C38 -0.9(2) . . . .
C36 C37 C38 N2 -176.61(16) . . . .
C36 C37 C38 C33 1.8(2) . . . .
C12 N2 C38 C37 178.54(16) . . . .
C13 N2 C38 C37 2.9(3) . . . .
C12 N2 C38 C33 0.02(17) . . . .
C13 N2 C38 C33 -175.60(14) . . . .
C34 C33 C38 C37 -1.6(2) . . . .
C32 C33 C38 C37 -179.18(15) . . . .
C34 C33 C38 N2 177.11(14) . . . .
C32 C33 C38 N2 -0.52(17) . . . .
