#------------------------------------------------------------------------------
#$Date: 2019-11-10 01:16:15 +0200 (Sun, 10 Nov 2019) $
#$Revision: 225518 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/53/4515365.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_4515365
loop_
_publ_author_name
'Gan, Shifeng'
'Hu, Shimin'
'Li, Xiang-Long'
'Zeng, Jiajie'
'Zhang, Dongdong'
'Huang, Tianyu'
'Luo, Wenwen'
'Zhao, Zujin'
'Duan, Lian'
'Su, Shi-Jian'
'Tang, Ben Zhong'
_publ_section_title
;
 Heavy Atom Effect of Bromine Significantly Enhances Exciton Utilization
 of Delayed Fluorescence Luminogens.
;
_journal_issue                   20
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              17327
_journal_page_last               17334
_journal_paper_doi               10.1021/acsami.8b05389
_journal_volume                  10
_journal_year                    2018
_chemical_formula_moiety         'C32 H16 Br2 N4'
_chemical_formula_sum            'C32 H16 Br2 N4'
_chemical_formula_weight         616.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 114.094(2)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   23.8564(19)
_cell_length_b                   12.3699(8)
_cell_length_c                   28.581(3)
_cell_measurement_reflns_used    4024
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.60
_cell_measurement_theta_min      2.70
_cell_volume                     7699.5(11)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1153
_diffrn_reflns_av_unetI/netI     0.1768
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            22908
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        24.673
_diffrn_reflns_theta_max         24.673
_diffrn_reflns_theta_min         0.780
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.188
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.5465
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2013)'
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_description       needle
_exptl_crystal_F_000             3672
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.722
_refine_diff_density_min         -0.727
_refine_diff_density_rms         0.128
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.36(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1286
_refine_ls_number_reflns         12363
_refine_ls_number_restraints     8859
_refine_ls_restrained_S_all      0.899
_refine_ls_R_factor_all          0.1986
_refine_ls_R_factor_gt           0.0805
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0918P)²+4.0622P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1750
_refine_ls_wR_factor_ref         0.2275
_reflns_Friedel_coverage         0.902
_reflns_Friedel_fraction_full    0.982
_reflns_Friedel_fraction_max     0.982
_reflns_number_gt                5899
_reflns_number_total             12363
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am8b05389_si_002.cif
_cod_data_source_block           2
_cod_original_cell_volume        7699.6(11)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               4515365
_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   0.402
_shelx_estimated_absorpt_t_max   0.857
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-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 0.49115(18) 0.8832(9) 0.25589(16) 0.0775(16) Uani 0.889(6) 1 d D U P A
1
N1A N 0.6161(7) 0.4589(15) 0.3304(6) 0.039(4) Uani 0.889(6) 1 d D U P A 1
C1A C 0.5930(7) 0.5610(14) 0.3112(5) 0.038(4) Uani 0.889(6) 1 d D U P A 1
C2A C 0.6118(11) 0.6299(19) 0.2835(10) 0.047(5) Uani 0.889(6) 1 d D U P A 1
H2AA H 0.6463 0.6111 0.2766 0.057 Uiso 0.889(6) 1 calc R U P A 1
C3A C 0.5819(9) 0.7269(17) 0.2651(9) 0.043(5) Uani 0.889(6) 1 d D U P A 1
H3AA H 0.5959 0.7770 0.2470 0.051 Uiso 0.889(6) 1 calc R U P A 1
C4A C 0.5303(10) 0.7466(17) 0.2745(10) 0.044(5) Uani 0.889(6) 1 d D U P A 1
C5A C 0.5071(10) 0.6740(15) 0.2983(9) 0.046(5) Uani 0.889(6) 1 d D U P A 1
H5AA H 0.4702 0.6895 0.3021 0.055 Uiso 0.889(6) 1 calc R U P A 1
C6A C 0.5381(9) 0.5773(16) 0.3170(9) 0.038(4) Uani 0.889(6) 1 d D U P A 1
C7A C 0.5285(9) 0.4844(16) 0.3423(8) 0.035(4) Uani 0.889(6) 1 d D U P A 1
C8A C 0.4818(9) 0.4515(19) 0.3558(9) 0.045(5) Uani 0.889(6) 1 d D U P A 1
H8AA H 0.4475 0.4970 0.3498 0.054 Uiso 0.889(6) 1 calc R U P A 1
C9A C 0.4856(10) 0.3538(19) 0.3776(9) 0.046(5) Uani 0.889(6) 1 d D U P A 1
H9AA H 0.4545 0.3332 0.3885 0.055 Uiso 0.889(6) 1 calc R U P A 1
C10A C 0.5334(10) 0.282(2) 0.3850(9) 0.050(6) Uani 0.889(6) 1 d D U P A 1
H10A H 0.5341 0.2132 0.4002 0.060 Uiso 0.889(6) 1 calc R U P A 1
C11A C 0.5798(10) 0.3103(18) 0.3701(9) 0.048(5) Uani 0.889(6) 1 d D U P A 1
H11A H 0.6130 0.2629 0.3746 0.058 Uiso 0.889(6) 1 calc R U P A 1
C12A C 0.5755(9) 0.4104(17) 0.3486(9) 0.041(4) Uani 0.889(6) 1 d D U P A 1
Br1Z Br 0.4207(12) 0.372(2) 0.3835(11) 0.076(7) Uani 0.111(6) 1 d D U P A 2
N1Z N 0.6174(15) 0.474(3) 0.3242(16) 0.040(5) Uiso 0.111(6) 1 d D U P A 2
C1Z C 0.5714(12) 0.441(4) 0.3400(12) 0.042(5) Uiso 0.111(6) 1 d D U P A 2
C6Z C 0.529(2) 0.526(5) 0.330(3) 0.041(5) Uiso 0.111(6) 1 d D U P A 2
C7Z C 0.549(4) 0.612(6) 0.307(4) 0.040(5) Uiso 0.111(6) 1 d D U P A 2
C12Z C 0.604(3) 0.578(4) 0.303(3) 0.040(5) Uiso 0.111(6) 1 d D U P A 2
C2Z C 0.575(5) 0.359(7) 0.373(5) 0.044(6) Uiso 0.111(6) 1 d D U P A 2
H2ZA H 0.5990 0.2958 0.3759 0.053 Uiso 0.111(6) 1 calc R U P A 2
C3Z C 0.542(5) 0.373(10) 0.403(4) 0.047(6) Uiso 0.111(6) 1 d D U P A 2
H3ZA H 0.5524 0.3343 0.4342 0.057 Uiso 0.111(6) 1 calc R U P A 2
C4Z C 0.492(3) 0.444(6) 0.386(3) 0.047(7) Uiso 0.111(6) 1 d D U P A 2
C5Z C 0.483(4) 0.518(9) 0.348(5) 0.044(6) Uiso 0.111(6) 1 d D U P A 2
H5ZA H 0.4478 0.5635 0.3356 0.053 Uiso 0.111(6) 1 calc R U P A 2
C8Z C 0.523(6) 0.711(9) 0.286(7) 0.042(6) Uiso 0.111(6) 1 d D U P A 2
H8ZA H 0.4862 0.7364 0.2873 0.050 Uiso 0.111(6) 1 calc R U P A 2
C9Z C 0.553(6) 0.771(6) 0.263(6) 0.041(6) Uiso 0.111(6) 1 d D U P A 2
H9ZA H 0.5452 0.8462 0.2574 0.049 Uiso 0.111(6) 1 calc R U P A 2
C10Z C 0.595(6) 0.721(8) 0.246(5) 0.041(8) Uiso 0.111(6) 1 d D U P A 2
H10B H 0.6000 0.7468 0.2169 0.049 Uiso 0.111(6) 1 calc R U P A 2
C11Z C 0.629(6) 0.634(9) 0.275(6) 0.041(6) Uiso 0.111(6) 1 d D U P A 2
H11B H 0.6668 0.6141 0.2741 0.049 Uiso 0.111(6) 1 calc R U P A 2
Br1B Br 0.7246(3) 0.7129(10) 0.5652(2) 0.055(2) Uani 0.528(6) 1 d D U P B 3
N1B N 0.7335(17) 0.5517(18) 0.3715(11) 0.042(5) Uani 0.528(6) 1 d D U P B 3
C1B C 0.7284(14) 0.575(2) 0.4176(9) 0.042(5) Uani 0.528(6) 1 d D U P B 3
C2B C 0.707(3) 0.510(3) 0.4453(15) 0.043(6) Uani 0.528(6) 1 d D U P B 3
H2BA H 0.6900 0.4406 0.4335 0.052 Uiso 0.528(6) 1 calc R U P B 3
C3B C 0.711(3) 0.551(2) 0.4918(14) 0.040(6) Uani 0.528(6) 1 d D U P B 3
H3BA H 0.7021 0.5066 0.5149 0.048 Uiso 0.528(6) 1 calc R U P B 3
C4B C 0.728(2) 0.659(2) 0.5047(13) 0.036(6) Uani 0.528(6) 1 d D U P B 3
C5B C 0.744(2) 0.728(3) 0.4746(12) 0.042(6) Uani 0.528(6) 1 d D U P B 3
H5BA H 0.7528 0.8024 0.4831 0.051 Uiso 0.528(6) 1 calc R U P B 3
C6B C 0.746(3) 0.683(2) 0.4306(14) 0.039(5) Uani 0.528(6) 1 d D U P B 3
C7B C 0.764(3) 0.727(2) 0.3926(16) 0.043(5) Uani 0.528(6) 1 d D U P B 3
C8B C 0.783(3) 0.830(2) 0.3854(17) 0.047(6) Uani 0.528(6) 1 d D U P B 3
H8BA H 0.7869 0.8883 0.4083 0.056 Uiso 0.528(6) 1 calc R U P B 3
C9B C 0.796(2) 0.843(3) 0.3431(15) 0.051(6) Uani 0.528(6) 1 d D U P B 3
H9BA H 0.8099 0.9120 0.3372 0.062 Uiso 0.528(6) 1 calc R U P B 3
C10B C 0.790(3) 0.760(3) 0.3084(16) 0.046(6) Uani 0.528(6) 1 d D U P B 3
H10C H 0.7987 0.7738 0.2792 0.055 Uiso 0.528(6) 1 calc R U P B 3
C11B C 0.772(3) 0.657(3) 0.3158(15) 0.049(6) Uani 0.528(6) 1 d D U P B 3
H11C H 0.7679 0.5999 0.2924 0.059 Uiso 0.528(6) 1 calc R U P B 3
C12B C 0.760(2) 0.641(2) 0.3585(14) 0.042(5) Uani 0.528(6) 1 d D U P B 3
Br1Y Br 0.8228(3) 0.9799(10) 0.3462(3) 0.075(3) Uani 0.472(6) 1 d D U P B 4
N1Y N 0.7353(18) 0.5439(19) 0.3775(11) 0.042(5) Uiso 0.472(6) 1 d D U P B 4
C1Y C 0.7562(15) 0.6414(18) 0.3651(11) 0.044(5) Uiso 0.472(6) 1 d D U P B 4
C2Y C 0.776(3) 0.657(3) 0.3270(18) 0.049(6) Uiso 0.472(6) 1 d D U P B 4
H2YA H 0.7799 0.5993 0.3065 0.059 Uiso 0.472(6) 1 calc R U P B 4
C3Y C 0.791(3) 0.763(2) 0.3200(18) 0.050(6) Uiso 0.472(6) 1 d D U P B 4
H3YA H 0.7954 0.7832 0.2895 0.060 Uiso 0.472(6) 1 calc R U P B 4
C4Y C 0.800(3) 0.840(2) 0.3590(15) 0.051(6) Uiso 0.472(6) 1 d D U P B 4
C5Y C 0.778(3) 0.826(2) 0.3959(18) 0.048(6) Uiso 0.472(6) 1 d D U P B 4
H5YA H 0.7752 0.8845 0.4166 0.057 Uiso 0.472(6) 1 calc R U P B 4
C6Y C 0.760(3) 0.721(2) 0.4015(18) 0.043(5) Uiso 0.472(6) 1 d D U P B 4
C7Y C 0.740(3) 0.668(3) 0.4371(16) 0.042(5) Uiso 0.472(6) 1 d D U P B 4
C8Y C 0.741(3) 0.702(3) 0.4839(15) 0.044(6) Uiso 0.472(6) 1 d D U P B 4
H8YA H 0.7534 0.7731 0.4964 0.052 Uiso 0.472(6) 1 calc R U P B 4
C9Y C 0.724(3) 0.628(3) 0.5108(15) 0.042(6) Uiso 0.472(6) 1 d D U P B 4
H9YA H 0.7265 0.6484 0.5438 0.051 Uiso 0.472(6) 1 calc R U P B 4
C10Y C 0.701(3) 0.525(3) 0.4925(17) 0.047(6) Uiso 0.472(6) 1 d D U P B 4
H10D H 0.6842 0.4815 0.5105 0.056 Uiso 0.472(6) 1 calc R U P B 4
C11Y C 0.705(3) 0.487(3) 0.4480(17) 0.043(6) Uiso 0.472(6) 1 d D U P B 4
H11D H 0.6953 0.4141 0.4373 0.052 Uiso 0.472(6) 1 calc R U P B 4
C12Y C 0.722(2) 0.560(2) 0.4205(14) 0.042(5) Uiso 0.472(6) 1 d D U P B 4
Br1C Br 0.50904(15) 0.1551(8) 0.24480(14) 0.0584(14) Uani 0.858(6) 1 d D U P C
5
C4C C 0.4704(6) 0.2913(14) 0.2234(3) 0.048(5) Uani 0.858(6) 1 d D U P C 5
C9C C 0.5197(8) 0.6752(19) 0.1217(6) 0.056(5) Uani 0.858(6) 1 d D U P C 5
H9CA H 0.5501 0.6926 0.1095 0.067 Uiso 0.858(6) 1 calc R U P C 5
Br1X Br 0.5646(10) 0.706(2) 0.1008(9) 0.101(8) Uani 0.142(6) 1 d . U P C 6
C4X C 0.4704(6) 0.2913(14) 0.2234(3) 0.048(5) Uani 0.142(6) 1 d . U P C 6
H4XA H 0.4894 0.2225 0.2329 0.057 Uiso 0.142(6) 1 calc R U P C 6
C9X C 0.5197(8) 0.6752(19) 0.1217(6) 0.056(5) Uani 0.142(6) 1 d . U P C 6
N1C N 0.3884(6) 0.5872(14) 0.1758(5) 0.044(4) Uani 1 1 d D U . . .
C1C C 0.4098(7) 0.4848(15) 0.1949(6) 0.039(4) Uani 1 1 d D U . . .
C2C C 0.3871(8) 0.4118(16) 0.2182(6) 0.042(5) Uani 1 1 d D U . . .
H2CA H 0.3517 0.4267 0.2243 0.051 Uiso 1 1 calc R U . . .
C3C C 0.4184(7) 0.3142(16) 0.2326(6) 0.054(5) Uani 1 1 d D U . . .
H3C H 0.4040 0.2615 0.2492 0.065 Uiso 1 1 calc R U . C 5
C5C C 0.4946(8) 0.3641(13) 0.2015(6) 0.041(5) Uani 1 1 d D U . . .
H5C H 0.5309 0.3495 0.1966 0.049 Uiso 1 1 calc R U . C 5
C6C C 0.4628(7) 0.4629(14) 0.1863(6) 0.038(4) Uani 1 1 d D U . . .
C7C C 0.4750(7) 0.5556(15) 0.1618(6) 0.047(5) Uani 1 1 d D U . . .
C8C C 0.5201(8) 0.5791(19) 0.1442(7) 0.048(5) Uani 1 1 d D U . . .
H8C H 0.5511 0.5274 0.1480 0.057 Uiso 1 1 calc R U . C 5
C10C C 0.4735(8) 0.7476(19) 0.1172(7) 0.055(6) Uani 1 1 d D U . . .
H10T H 0.4739 0.8161 0.1023 0.066 Uiso 1 1 calc R U . C 5
C11C C 0.4274(8) 0.7274(17) 0.1328(6) 0.052(5) Uani 1 1 d D U . . .
H11E H 0.3961 0.7793 0.1278 0.062 Uiso 1 1 calc R U . . .
C12C C 0.4278(7) 0.6312(16) 0.1554(6) 0.044(5) Uani 1 1 d D U . . .
Br1D Br 0.27612(18) 0.3190(9) -0.06291(14) 0.0482(13) Uani 0.781(6) 1 d D U P D
7
N1D N 0.2637(9) 0.4784(15) 0.1317(7) 0.033(4) Uani 0.781(6) 1 d D U P D 7
C1D C 0.2698(8) 0.4548(16) 0.0858(6) 0.031(4) Uani 0.781(6) 1 d D U P D 7
C2D C 0.2885(13) 0.5208(19) 0.0559(8) 0.030(5) Uani 0.781(6) 1 d D U P D 7
H2DA H 0.3005 0.5935 0.0657 0.036 Uiso 0.781(6) 1 calc R U P D 7
C3D C 0.2895(13) 0.4783(17) 0.0112(8) 0.026(4) Uani 0.781(6) 1 d D U P D 7
H3DA H 0.3021 0.5219 -0.0101 0.031 Uiso 0.781(6) 1 calc R U P D 7
C4D C 0.2717(13) 0.3697(18) -0.0022(8) 0.027(5) Uani 0.781(6) 1 d D U P D 7
C5D C 0.2507(13) 0.3056(19) 0.0261(7) 0.030(4) Uani 0.781(6) 1 d D U P D 7
H5DA H 0.2365 0.2344 0.0151 0.035 Uiso 0.781(6) 1 calc R U P D 7
C6D C 0.2505(13) 0.3475(17) 0.0719(8) 0.029(4) Uani 0.781(6) 1 d D U P D 7
C7D C 0.2322(13) 0.3037(17) 0.1108(9) 0.035(4) Uani 0.781(6) 1 d D U P D 7
C8D C 0.2076(13) 0.2038(18) 0.1161(10) 0.039(5) Uani 0.781(6) 1 d D U P D 7
H8DA H 0.2024 0.1469 0.0924 0.047 Uiso 0.781(6) 1 calc R U P D 7
C9D C 0.1908(12) 0.190(2) 0.1572(9) 0.044(5) Uani 0.781(6) 1 d D U P D 7
H9DA H 0.1769 0.1218 0.1633 0.053 Uiso 0.781(6) 1 calc R U P D 7
C10D C 0.1946(13) 0.277(2) 0.1893(10) 0.037(5) Uani 0.781(6) 1 d D U P D 7
H10E H 0.1790 0.2692 0.2148 0.045 Uiso 0.781(6) 1 calc R U P D 7
C11D C 0.2202(15) 0.374(2) 0.1849(10) 0.039(5) Uani 0.781(6) 1 d D U P D 7
H11F H 0.2250 0.4295 0.2090 0.047 Uiso 0.781(6) 1 calc R U P D 7
C12D C 0.2389(13) 0.3899(16) 0.1461(9) 0.033(4) Uani 0.781(6) 1 d D U P D 7
Br1W Br 0.1682(6) 0.0587(13) 0.1429(6) 0.064(5) Uani 0.219(6) 1 d D U P D 8
N1W N 0.266(2) 0.490(2) 0.1245(15) 0.036(5) Uiso 0.219(6) 1 d D U P D 8
C1W C 0.243(2) 0.393(2) 0.1348(14) 0.037(5) Uiso 0.219(6) 1 d D U P D 8
C2W C 0.225(5) 0.375(4) 0.174(3) 0.039(6) Uiso 0.219(6) 1 d D U P D 8
H2WA H 0.2291 0.4279 0.1992 0.047 Uiso 0.219(6) 1 calc R U P D 8
C3W C 0.199(4) 0.274(3) 0.175(3) 0.040(6) Uiso 0.219(6) 1 d D U P D 8
H3WA H 0.1796 0.2591 0.1967 0.048 Uiso 0.219(6) 1 calc R U P D 8
C4W C 0.204(4) 0.194(3) 0.141(2) 0.043(6) Uiso 0.219(6) 1 d D U P D 8
C5W C 0.222(4) 0.213(3) 0.102(2) 0.039(6) Uiso 0.219(6) 1 d D U P D 8
H5WA H 0.2234 0.1567 0.0800 0.047 Uiso 0.219(6) 1 calc R U P D 8
C6W C 0.239(4) 0.319(3) 0.097(2) 0.036(5) Uiso 0.219(6) 1 d D U P D 8
C7W C 0.259(4) 0.372(3) 0.062(2) 0.032(5) Uiso 0.219(6) 1 d D U P D 8
C8W C 0.260(4) 0.337(5) 0.015(2) 0.031(6) Uiso 0.219(6) 1 d D U P D 8
H8WA H 0.2405 0.2717 -0.0006 0.038 Uiso 0.219(6) 1 calc R U P D 8
C9W C 0.289(4) 0.403(5) -0.006(2) 0.032(6) Uiso 0.219(6) 1 d D U P D 8
H9WA H 0.3003 0.3746 -0.0323 0.038 Uiso 0.219(6) 1 calc R U P D 8
C10W C 0.302(4) 0.510(5) 0.009(2) 0.033(7) Uiso 0.219(6) 1 d D U P D 8
H10F H 0.3125 0.5592 -0.0117 0.040 Uiso 0.219(6) 1 calc R U P D 8
C11W C 0.301(4) 0.546(4) 0.055(2) 0.031(6) Uiso 0.219(6) 1 d D U P D 8
H11G H 0.3169 0.6153 0.0686 0.038 Uiso 0.219(6) 1 calc R U P D 8
C12W C 0.276(4) 0.479(3) 0.079(2) 0.033(5) Uiso 0.219(6) 1 d D U P D 8
Br1E Br 0.1530(2) 0.5092(9) 0.36492(18) 0.0881(18) Uani 0.857(5) 1 d D U P E 9
N1E N 0.0668(8) 0.2849(14) 0.5086(7) 0.043(5) Uani 0.857(5) 1 d D U P E 9
C1E C 0.0865(7) 0.3277(16) 0.4721(7) 0.046(5) Uani 0.857(5) 1 d D U P E 9
C2E C 0.0939(17) 0.271(2) 0.4338(11) 0.049(5) Uani 0.857(5) 1 d D U P E 9
H2EA H 0.0864 0.1950 0.4297 0.059 Uiso 0.857(5) 1 calc R U P E 9
C3E C 0.1127(16) 0.3285(18) 0.4020(11) 0.052(6) Uani 0.857(5) 1 d D U P E 9
H3EA H 0.1160 0.2940 0.3735 0.063 Uiso 0.857(5) 1 calc R U P E 9
C4E C 0.1270(17) 0.4377(19) 0.4113(10) 0.051(6) Uani 0.857(5) 1 d D U P E 9
C5E C 0.1254(16) 0.494(2) 0.4516(9) 0.050(5) Uani 0.857(5) 1 d D U P E 9
H5EA H 0.1371 0.5681 0.4575 0.060 Uiso 0.857(5) 1 calc R U P E 9
C6E C 0.1052(18) 0.4353(18) 0.4835(11) 0.047(5) Uani 0.857(5) 1 d D U P E 9
C7E C 0.0893(16) 0.4646(18) 0.5254(10) 0.053(5) Uani 0.857(5) 1 d D U P E 9
C8E C 0.0968(16) 0.5617(19) 0.5532(10) 0.051(5) Uani 0.857(5) 1 d D U P E 9
H8EA H 0.1136 0.6237 0.5441 0.061 Uiso 0.857(5) 1 calc R U P E 9
C9E C 0.0796(15) 0.566(2) 0.5932(10) 0.055(6) Uani 0.857(5) 1 d D U P E 9
H9EA H 0.0809 0.6327 0.6099 0.066 Uiso 0.857(5) 1 calc R U P E 9
C10E C 0.0598(14) 0.471(2) 0.6101(10) 0.056(6) Uani 0.857(5) 1 d D U P E 9
H10G H 0.0526 0.4729 0.6405 0.067 Uiso 0.857(5) 1 calc R U P E 9
C11E C 0.0508(13) 0.376(2) 0.5814(9) 0.051(5) Uani 0.857(5) 1 d D U P E 9
H11H H 0.0330 0.3142 0.5900 0.061 Uiso 0.857(5) 1 calc R U P E 9
C12E C 0.0676(13) 0.3709(16) 0.5414(9) 0.044(5) Uani 0.857(5) 1 d D U P E 9
Br1V Br 0.0733(7) 0.6098(15) 0.6655(7) 0.076(7) Uani 0.143(5) 1 d D U P E 10
N1V N 0.0626(7) 0.2888(12) 0.5099(11) 0.042(6) Uiso 0.143(5) 1 d D U P E 10
C1V C 0.0651(5) 0.3655(8) 0.5471(9) 0.044(5) Uiso 0.143(5) 1 d D U P E 10
C2V C 0.060(7) 0.343(5) 0.593(3) 0.046(7) Uiso 0.143(5) 1 d D U P E 10
H2VA H 0.0464 0.2753 0.5991 0.055 Uiso 0.143(5) 1 calc R U P E 10
C3V C 0.078(6) 0.427(6) 0.628(2) 0.048(7) Uiso 0.143(5) 1 d D U P E 10
H3VA H 0.0868 0.4127 0.6634 0.058 Uiso 0.143(5) 1 calc R U P E 10
C4V C 0.081(7) 0.532(5) 0.612(4) 0.047(7) Uiso 0.143(5) 1 d D U P E 10
C5V C 0.093(8) 0.551(4) 0.569(4) 0.045(6) Uiso 0.143(5) 1 d D U P E 10
H5VA H 0.1002 0.6219 0.5598 0.054 Uiso 0.143(5) 1 calc R U P E 10
C6V C 0.093(7) 0.460(4) 0.540(4) 0.045(5) Uiso 0.143(5) 1 d D U P E 10
C7V C 0.102(9) 0.444(5) 0.493(5) 0.043(5) Uiso 0.143(5) 1 d D U P E 10
C8V C 0.126(8) 0.512(6) 0.467(4) 0.044(6) Uiso 0.143(5) 1 d D U P E 10
H8VA H 0.1392 0.5829 0.4782 0.052 Uiso 0.143(5) 1 calc R U P E 10
C9V C 0.130(9) 0.471(7) 0.424(5) 0.047(6) Uiso 0.143(5) 1 d D U P E 10
H9VA H 0.1434 0.5174 0.4037 0.056 Uiso 0.143(5) 1 calc R U P E 10
C10V C 0.115(9) 0.364(7) 0.408(5) 0.046(6) Uiso 0.143(5) 1 d D U P E 10
H10H H 0.1210 0.3370 0.3796 0.055 Uiso 0.143(5) 1 calc R U P E 10
C11V C 0.091(9) 0.297(7) 0.434(4) 0.044(6) Uiso 0.143(5) 1 d D U P E 10
H11I H 0.0741 0.2285 0.4210 0.053 Uiso 0.143(5) 1 calc R U P E 10
C12V C 0.092(5) 0.333(4) 0.480(3) 0.043(5) Uiso 0.143(5) 1 d D U P E 10
Br1F Br 0.34637(16) 0.0272(9) 0.13623(14) 0.0730(12) Uani 1 1 d D U . F 11
N1F N 0.4369(6) 0.2457(12) -0.0083(6) 0.033(4) Uani 1 1 d D U . F 11
C1F C 0.4175(5) 0.2102(14) 0.0292(6) 0.035(4) Uani 1 1 d D U . F 11
C2F C 0.4142(9) 0.2658(17) 0.0703(7) 0.039(5) Uani 1 1 d D U . F 11
H2FA H 0.4260 0.3396 0.0764 0.046 Uiso 1 1 calc R U . F 11
C3F C 0.3929(10) 0.2092(16) 0.1027(8) 0.050(6) Uani 1 1 d D U . F 11
H3FA H 0.3924 0.2433 0.1323 0.060 Uiso 1 1 calc R U . F 11
C4F C 0.3726(10) 0.1032(17) 0.0912(7) 0.044(5) Uani 1 1 d D U . F 11
C5F C 0.3773(9) 0.0485(17) 0.0510(7) 0.046(5) Uani 1 1 d D U . F 11
H5FA H 0.3655 -0.0254 0.0453 0.055 Uiso 1 1 calc R U . F 11
C6F C 0.3992(9) 0.1010(15) 0.0188(7) 0.037(4) Uani 1 1 d D U . F 11
C7F C 0.4084(9) 0.0701(15) -0.0269(7) 0.035(4) Uani 1 1 d D U . F 11
C8F C 0.4007(10) -0.0269(17) -0.0538(8) 0.050(5) Uani 1 1 d D U . F 11
H8FA H 0.3855 -0.0904 -0.0442 0.060 Uiso 1 1 calc R U . F 11
C9F C 0.4166(11) -0.025(2) -0.0949(9) 0.055(6) Uani 1 1 d D U . F 11
H9FA H 0.4109 -0.0897 -0.1140 0.066 Uiso 1 1 calc R U . F 11
C10F C 0.4403(10) 0.0637(19) -0.1111(9) 0.051(6) Uani 1 1 d D U . F 11
H10I H 0.4529 0.0571 -0.1385 0.061 Uiso 1 1 calc R U . F 11
C11F C 0.4450(9) 0.1631(18) -0.0856(7) 0.043(5) Uani 1 1 d D U . F 11
H11J H 0.4556 0.2284 -0.0975 0.052 Uiso 1 1 calc R U . F 11
C12F C 0.4331(9) 0.1595(14) -0.0421(7) 0.039(4) Uani 1 1 d D U . F 11
C13A C 0.6683(8) 0.4093(18) 0.3286(8) 0.036(4) Uani 1 1 d D U . . .
C14A C 0.6595(12) 0.293(2) 0.3062(9) 0.036(5) Uani 1 1 d . U . . .
H14A H 0.6210 0.2569 0.2952 0.043 Uiso 1 1 calc R U . . .
C15A C 0.7040(12) 0.248(2) 0.3032(11) 0.045(5) Uani 1 1 d . U . . .
C16A C 0.6953(13) 0.149(3) 0.2795(11) 0.051(6) Uani 1 1 d . U . . .
C13B C 0.7234(11) 0.4485(15) 0.3474(8) 0.042(4) Uani 1 1 d D U . . .
C14B C 0.7734(12) 0.392(2) 0.3454(10) 0.042(5) Uani 1 1 d . U . . .
H14B H 0.8130 0.4240 0.3587 0.050 Uiso 1 1 calc R U . . .
C15B C 0.7655(12) 0.288(2) 0.3239(10) 0.036(5) Uani 1 1 d . U . . .
C16B C 0.8166(13) 0.238(3) 0.3220(12) 0.049(6) Uani 1 1 d . U . . .
C13C C 0.3358(7) 0.6386(18) 0.1769(7) 0.042(5) Uani 1 1 d D U . . .
C14C C 0.3417(13) 0.729(2) 0.1983(11) 0.047(5) Uani 1 1 d . U . . .
H14C H 0.3816 0.7585 0.2156 0.057 Uiso 1 1 calc R U . . .
C15C C 0.2869(11) 0.792(2) 0.1972(10) 0.041(5) Uani 1 1 d . U . . .
C16C C 0.2956(12) 0.899(3) 0.2233(10) 0.048(6) Uani 1 1 d . U . . .
C13D C 0.2746(11) 0.5842(15) 0.1546(8) 0.040(4) Uani 1 1 d D U . . .
C14D C 0.2242(13) 0.637(2) 0.1560(10) 0.047(5) Uani 1 1 d . U . . .
H14D H 0.1850 0.6040 0.1416 0.056 Uiso 1 1 calc R U . . .
C15D C 0.2303(14) 0.740(2) 0.1785(11) 0.049(5) Uani 1 1 d . U . . .
C16D C 0.1777(13) 0.804(3) 0.1792(11) 0.053(6) Uani 1 1 d . U . . .
C13E C 0.0288(10) 0.1913(13) 0.5000(8) 0.040(5) Uani 1 1 d D U . . .
C14E C 0.0637(14) 0.098(2) 0.5087(11) 0.053(6) Uani 1 1 d . U . . .
H14E H 0.1069 0.1015 0.5195 0.064 Uiso 1 1 calc R U . . .
C15E C 0.0307(12) -0.010(2) 0.5005(12) 0.059(7) Uani 1 1 d . U . . .
C16E C 0.0650(16) -0.096(3) 0.5087(13) 0.075(9) Uani 1 1 d . U . . .
C13F C 0.4677(9) 0.3460(13) -0.0068(8) 0.038(5) Uani 1 1 d D U . . .
C14F C 0.4425(10) 0.447(2) -0.0027(10) 0.033(5) Uani 1 1 d . U . . .
H14F H 0.4047 0.4511 0.0008 0.040 Uiso 1 1 calc R U . . .
C15F C 0.4711(9) 0.530(2) -0.0039(10) 0.033(5) Uani 1 1 d . U . . .
C16F C 0.4378(12) 0.640(3) -0.0027(12) 0.050(7) Uani 1 1 d . U . . .
N2A N 0.6834(11) 0.076(2) 0.2560(10) 0.074(8) Uani 1 1 d . U . . .
N2B N 0.8585(10) 0.195(2) 0.3228(10) 0.070(7) Uani 1 1 d . U . . .
N2C N 0.3017(11) 0.9860(19) 0.2381(8) 0.064(7) Uani 1 1 d . U . . .
N2D N 0.1377(11) 0.849(2) 0.1823(10) 0.069(7) Uani 1 1 d . U . . .
N2E N 0.0957(14) -0.178(3) 0.5082(10) 0.086(9) Uani 1 1 d . U . . .
N2F N 0.4121(10) 0.711(2) -0.0088(11) 0.070(8) Uani 1 1 d . U . . .
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
C1A N1A C12A 108.2(13) . .
C1A N1A C13A 126.2(13) . .
C12A N1A C13A 125.4(13) . .
C2A C1A N1A 128.8(14) . .
C2A C1A C6A 121.7(14) . .
N1A C1A C6A 108.7(13) . .
C1A C2A C3A 121.5(18) . .
C1A C2A H2AA 119.2 . .
C3A C2A H2AA 119.2 . .
C4A C3A C2A 116.1(17) . .
C4A C3A H3AA 122.0 . .
C2A C3A H3AA 122.0 . .
C5A C4A C3A 123.5(15) . .
C5A C4A Br1A 118.0(12) . .
C3A C4A Br1A 118.5(13) . .
C4A C5A C6A 119.5(17) . .
C4A C5A H5AA 120.3 . .
C6A C5A H5AA 120.3 . .
C5A C6A C1A 117.1(15) . .
C5A C6A C7A 135.6(16) . .
C1A C6A C7A 107.3(13) . .
C8A C7A C12A 117.7(14) . .
C8A C7A C6A 134.1(16) . .
C12A C7A C6A 107.8(13) . .
C9A C8A C7A 119.0(18) . .
C9A C8A H8AA 120.5 . .
C7A C8A H8AA 120.5 . .
C8A C9A C10A 122.9(19) . .
C8A C9A H9AA 118.6 . .
C10A C9A H9AA 118.6 . .
C11A C10A C9A 119.8(18) . .
C11A C10A H10A 120.1 . .
C9A C10A H10A 120.1 . .
C12A C11A C10A 116.5(18) . .
C12A C11A H11A 121.8 . .
C10A C11A H11A 121.8 . .
C11A C12A C7A 124.1(15) . .
C11A C12A N1A 128.0(15) . .
C7A C12A N1A 108.0(13) . .
C12Z N1Z C1Z 109.3(18) . .
C12Z N1Z C13A 126.6(19) . .
C1Z N1Z C13A 124.1(19) . .
C2Z C1Z C6Z 122(2) . .
C2Z C1Z N1Z 127(3) . .
C6Z C1Z N1Z 108.0(19) . .
C5Z C6Z C1Z 119(2) . .
C5Z C6Z C7Z 133(3) . .
C1Z C6Z C7Z 107.3(18) . .
C8Z C7Z C12Z 120(2) . .
C8Z C7Z C6Z 132(3) . .
C12Z C7Z C6Z 107.8(18) . .
C11Z C12Z N1Z 130(3) . .
C11Z C12Z C7Z 121(2) . .
N1Z C12Z C7Z 107.6(19) . .
C1Z C2Z C3Z 116(3) . .
C1Z C2Z H2ZA 121.9 . .
C3Z C2Z H2ZA 121.9 . .
C2Z C3Z C4Z 119(3) . .
C2Z C3Z H3ZA 120.6 . .
C4Z C3Z H3ZA 120.6 . .
C5Z C4Z C3Z 122(3) . .
C5Z C4Z Br1Z 117(6) . .
C3Z C4Z Br1Z 110(6) . .
C4Z C5Z C6Z 117(3) . .
C4Z C5Z H5ZA 121.5 . .
C6Z C5Z H5ZA 121.5 . .
C9Z C8Z C7Z 117(3) . .
C9Z C8Z H8ZA 121.7 . .
C7Z C8Z H8ZA 121.7 . .
C8Z C9Z C10Z 121(4) . .
C8Z C9Z H9ZA 119.7 . .
C10Z C9Z H9ZA 119.7 . .
C11Z C10Z C9Z 118(4) . .
C11Z C10Z H10B 121.0 . .
C9Z C10Z H10B 121.0 . .
C12Z C11Z C10Z 117(3) . .
C12Z C11Z H11B 121.6 . .
C10Z C11Z H11B 121.6 . .
C12B N1B C1B 108.1(15) . .
C12B N1B C13B 125.8(16) . .
C1B N1B C13B 125.2(15) . .
C2B C1B N1B 128.4(17) . .
C2B C1B C6B 123.1(17) . .
N1B C1B C6B 108.4(15) . .
C1B C2B C3B 116(2) . .
C1B C2B H2BA 121.9 . .
C3B C2B H2BA 121.9 . .
C2B C3B C4B 120(2) . .
C2B C3B H3BA 119.9 . .
C4B C3B H3BA 119.9 . .
C5B C4B C3B 123.9(18) . .
C5B C4B Br1B 118.6(15) . .
C3B C4B Br1B 117.4(15) . .
C4B C5B C6B 116(2) . .
C4B C5B H5BA 122.2 . .
C6B C5B H5BA 122.2 . .
C5B C6B C1B 120.3(18) . .
C5B C6B C7B 132.0(19) . .
C1B C6B C7B 107.7(15) . .
C8B C7B C12B 121.1(18) . .
C8B C7B C6B 132(2) . .
C12B C7B C6B 106.8(16) . .
C9B C8B C7B 116(2) . .
C9B C8B H8BA 122.0 . .
C7B C8B H8BA 122.0 . .
C8B C9B C10B 123(2) . .
C8B C9B H9BA 118.5 . .
C10B C9B H9BA 118.5 . .
C11B C10B C9B 121(2) . .
C11B C10B H10C 119.5 . .
C9B C10B H10C 119.5 . .
C12B C11B C10B 117(2) . .
C12B C11B H11C 121.4 . .
C10B C11B H11C 121.4 . .
C11B C12B N1B 129(2) . .
C11B C12B C7B 121.6(18) . .
N1B C12B C7B 108.5(16) . .
C12Y N1Y C1Y 109.2(16) . .
C12Y N1Y C13B 126.2(16) . .
C1Y N1Y C13B 124.3(16) . .
C2Y C1Y N1Y 126.8(17) . .
C2Y C1Y C6Y 123.6(17) . .
N1Y C1Y C6Y 109.3(16) . .
C1Y C2Y C3Y 116(2) . .
C1Y C2Y H2YA 121.9 . .
C3Y C2Y H2YA 121.9 . .
C2Y C3Y C4Y 119(2) . .
C2Y C3Y H3YA 120.5 . .
C4Y C3Y H3YA 120.5 . .
C5Y C4Y C3Y 123(2) . .
C5Y C4Y Br1Y 119.5(17) . .
C3Y C4Y Br1Y 115.3(16) . .
C4Y C5Y C6Y 116(2) . .
C4Y C5Y H5YA 122.0 . .
C6Y C5Y H5YA 122.0 . .
C5Y C6Y C1Y 119.3(18) . .
C5Y C6Y C7Y 135.2(19) . .
C1Y C6Y C7Y 105.5(16) . .
C8Y C7Y C12Y 119.4(18) . .
C8Y C7Y C6Y 131(2) . .
C12Y C7Y C6Y 109.4(16) . .
C9Y C8Y C7Y 117(2) . .
C9Y C8Y H8YA 121.7 . .
C7Y C8Y H8YA 121.7 . .
C8Y C9Y C10Y 124(2) . .
C8Y C9Y H9YA 118.1 . .
C10Y C9Y H9YA 118.1 . .
C11Y C10Y C9Y 120(2) . .
C11Y C10Y H10D 120.0 . .
C9Y C10Y H10D 120.0 . .
C12Y C11Y C10Y 116(2) . .
C12Y C11Y H11D 121.8 . .
C10Y C11Y H11D 121.8 . .
C11Y C12Y N1Y 130(2) . .
C11Y C12Y C7Y 123.3(18) . .
N1Y C12Y C7Y 106.4(16) . .
C5C C4C C3C 122.0(15) . .
C5C C4C Br1C 119.8(12) . .
C3C C4C Br1C 118.2(12) . .
C8C C9C C10C 117.8(18) . .
C8C C9C H9CA 121.1 . .
C10C C9C H9CA 121.1 . .
C5C C4X C3C 122.0(15) . .
C5C C4X H4XA 119.0 . .
C3C C4X H4XA 119.0 . .
C8C C9X C10C 117.8(18) . .
C8C C9X Br1X 124(2) . .
C10C C9X Br1X 118(2) . .
C1C N1C C12C 108.3(12) . .
C1C N1C C13C 125.9(13) . .
C12C N1C C13C 125.8(13) . .
C2C C1C N1C 129.9(14) . .
C2C C1C C6C 121.5(13) . .
N1C C1C C6C 108.6(12) . .
C1C C2C C3C 116.7(16) . .
C1C C2C H2CA 121.6 . .
C3C C2C H2CA 121.6 . .
C2C C3C C4C 122.1(17) . .
C2C C3C C4X 122.1(17) . .
C2C C3C H3C 119.0 . .
C4C C3C H3C 119.0 . .
C4X C5C C6C 116.2(15) . .
C4C C5C C6C 116.2(15) . .
C4C C5C H5C 121.9 . .
C6C C5C H5C 121.9 . .
C1C C6C C5C 121.5(14) . .
C1C C6C C7C 107.8(12) . .
C5C C6C C7C 130.7(14) . .
C8C C7C C12C 120.4(14) . .
C8C C7C C6C 133.2(15) . .
C12C C7C C6C 106.4(12) . .
C9X C8C C7C 119.9(17) . .
C9C C8C C7C 119.9(17) . .
C9C C8C H8C 120.0 . .
C7C C8C H8C 120.0 . .
C11C C10C C9C 124.5(19) . .
C11C C10C C9X 124.5(19) . .
C11C C10C H10T 117.8 . .
C9C C10C H10T 117.8 . .
C12C C11C C10C 117.8(17) . .
C12C C11C H11E 121.1 . .
C10C C11C H11E 121.1 . .
C11C C12C N1C 131.7(15) . .
C11C C12C C7C 119.6(14) . .
N1C C12C C7C 108.8(13) . .
C12D N1D C1D 109.5(13) . .
C12D N1D C13D 127.1(13) . .
C1D N1D C13D 123.0(13) . .
C2D C1D N1D 129.6(14) . .
C2D C1D C6D 122.3(14) . .
N1D C1D C6D 108.1(13) . .
C1D C2D C3D 118.5(17) . .
C1D C2D H2DA 120.8 . .
C3D C2D H2DA 120.8 . .
C2D C3D C4D 119.5(16) . .
C2D C3D H3DA 120.3 . .
C4D C3D H3DA 120.3 . .
C5D C4D C3D 122.3(14) . .
C5D C4D Br1D 121.5(12) . .
C3D C4D Br1D 116.2(12) . .
C4D C5D C6D 118.5(16) . .
C4D C5D H5DA 120.7 . .
C6D C5D H5DA 120.7 . .
C1D C6D C5D 118.9(14) . .
C1D C6D C7D 107.5(12) . .
C5D C6D C7D 133.6(15) . .
C8D C7D C12D 120.7(14) . .
C8D C7D C6D 132.8(16) . .
C12D C7D C6D 106.2(13) . .
C9D C8D C7D 118.2(17) . .
C9D C8D H8DA 120.9 . .
C7D C8D H8DA 120.9 . .
C10D C9D C8D 119.8(18) . .
C10D C9D H9DA 120.1 . .
C8D C9D H9DA 120.1 . .
C11D C10D C9D 121.6(19) . .
C11D C10D H10E 119.2 . .
C9D C10D H10E 119.2 . .
C12D C11D C10D 120.5(18) . .
C12D C11D H11F 119.7 . .
C10D C11D H11F 119.7 . .
C11D C12D N1D 132.7(15) . .
C11D C12D C7D 118.8(14) . .
N1D C12D C7D 108.5(13) . .
C12W N1W C1W 109.9(17) . .
C12W N1W C13D 127.2(18) . .
C1W N1W C13D 122.7(17) . .
C2W C1W C6W 125.4(19) . .
C2W C1W N1W 126.9(19) . .
C6W C1W N1W 107.7(17) . .
C1W C2W C3W 116(2) . .
C1W C2W H2WA 121.9 . .
C3W C2W H2WA 121.9 . .
C2W C3W C4W 118(3) . .
C2W C3W H3WA 121.0 . .
C4W C3W H3WA 121.0 . .
C5W C4W C3W 125(2) . .
C5W C4W Br1W 117.8(18) . .
C3W C4W Br1W 116.3(18) . .
C4W C5W C6W 117(2) . .
C4W C5W H5WA 121.7 . .
C6W C5W H5WA 121.7 . .
C5W C6W C1W 118(2) . .
C5W C6W C7W 134(2) . .
C1W C6W C7W 107.8(17) . .
C8W C7W C12W 121(2) . .
C8W C7W C6W 131(2) . .
C12W C7W C6W 107.7(17) . .
C9W C8W C7W 117(3) . .
C9W C8W H8WA 121.6 . .
C7W C8W H8WA 121.6 . .
C8W C9W C10W 121(3) . .
C8W C9W H9WA 119.7 . .
C10W C9W H9WA 119.7 . .
C11W C10W C9W 121(3) . .
C11W C10W H10F 119.4 . .
C9W C10W H10F 119.4 . .
C12W C11W C10W 118(3) . .
C12W C11W H11G 121.2 . .
C10W C11W H11G 121.2 . .
C11W C12W N1W 133(2) . .
C11W C12W C7W 120(2) . .
N1W C12W C7W 106.9(18) . .
C1E N1E C12E 106.8(13) . .
C1E N1E C13E 123.8(13) . .
C12E N1E C13E 124.2(14) . .
C2E C1E C6E 122.8(15) . .
C2E C1E N1E 125.9(15) . .
C6E C1E N1E 110.9(13) . .
C3E C2E C1E 116.3(18) . .
C3E C2E H2EA 121.8 . .
C1E C2E H2EA 121.8 . .
C2E C3E C4E 120.1(18) . .
C2E C3E H3EA 120.0 . .
C4E C3E H3EA 120.0 . .
C5E C4E C3E 124.8(16) . .
C5E C4E Br1E 118.8(13) . .
C3E C4E Br1E 116.3(13) . .
C4E C5E C6E 114.8(17) . .
C4E C5E H5EA 122.6 . .
C6E C5E H5EA 122.6 . .
C5E C6E C1E 120.4(16) . .
C5E C6E C7E 133.5(17) . .
C1E C6E C7E 105.4(13) . .
C8E C7E C12E 119.5(15) . .
C8E C7E C6E 131.7(17) . .
C12E C7E C6E 108.4(14) . .
C9E C8E C7E 119.4(19) . .
C9E C8E H8EA 120.3 . .
C7E C8E H8EA 120.3 . .
C8E C9E C10E 120.9(19) . .
C8E C9E H9EA 119.6 . .
C10E C9E H9EA 119.6 . .
C11E C10E C9E 119.2(19) . .
C11E C10E H10G 120.4 . .
C9E C10E H10G 120.4 . .
C12E C11E C10E 119.9(19) . .
C12E C11E H11H 120.0 . .
C10E C11E H11H 120.0 . .
C11E C12E N1E 131.3(16) . .
C11E C12E C7E 120.6(15) . .
N1E C12E C7E 108.1(14) . .
C1V N1V C12V 108.3(14) . .
C1V N1V C13E 124.9(14) . .
C12V N1V C13E 126.3(18) . .
C2V C1V C6V 122(3) . .
C2V C1V N1V 126(2) . .
C6V C1V N1V 109.0(13) . .
C1V C2V C3V 115(3) . .
C1V C2V H2VA 122.3 . .
C3V C2V H2VA 122.3 . .
C2V C3V C4V 119(3) . .
C2V C3V H3VA 120.7 . .
C4V C3V H3VA 120.7 . .
C5V C4V C3V 122(3) . .
C5V C4V Br1V 139(4) . .
C3V C4V Br1V 99(4) . .
C4V C5V C6V 116(3) . .
C4V C5V H5VA 122.0 . .
C6V C5V H5VA 122.0 . .
C1V C6V C5V 118(3) . .
C1V C6V C7V 106(2) . .
C5V C6V C7V 134(3) . .
C8V C7V C12V 120(3) . .
C8V C7V C6V 132(3) . .
C12V C7V C6V 107(2) . .
C9V C8V C7V 118(3) . .
C9V C8V H8VA 121.1 . .
C7V C8V H8VA 121.1 . .
C8V C9V C10V 122(3) . .
C8V C9V H9VA 119.1 . .
C10V C9V H9VA 119.1 . .
C11V C10V C9V 120(3) . .
C11V C10V H10H 119.8 . .
C9V C10V H10H 119.8 . .
C12V C11V C10V 118(3) . .
C12V C11V H11I 120.9 . .
C10V C11V H11I 120.9 . .
C11V C12V N1V 129(3) . .
C11V C12V C7V 120(3) . .
N1V C12V C7V 107(2) . .
C1F N1F C12F 109.7(11) . .
C1F N1F C13F 125.0(13) . .
C12F N1F C13F 124.2(12) . .
C2F C1F N1F 130.0(13) . .
C2F C1F C6F 122.1(13) . .
N1F C1F C6F 108.0(12) . .
C1F C2F C3F 118.0(16) . .
C1F C2F H2FA 121.0 . .
C3F C2F H2FA 121.0 . .
C4F C3F C2F 119.7(17) . .
C4F C3F H3FA 120.1 . .
C2F C3F H3FA 120.1 . .
C5F C4F C3F 121.6(15) . .
C5F C4F Br1F 119.0(12) . .
C3F C4F Br1F 119.1(12) . .
C4F C5F C6F 120.2(15) . .
C4F C5F H5FA 119.9 . .
C6F C5F H5FA 119.9 . .
C5F C6F C1F 118.3(14) . .
C5F C6F C7F 134.7(14) . .
C1F C6F C7F 107.0(12) . .
C8F C7F C12F 119.0(14) . .
C8F C7F C6F 133.0(15) . .
C12F C7F C6F 107.8(12) . .
C9F C8F C7F 115.7(17) . .
C9F C8F H8FA 122.2 . .
C7F C8F H8FA 122.2 . .
C8F C9F C10F 126.2(18) . .
C8F C9F H9FA 116.9 . .
C10F C9F H9FA 116.9 . .
C9F C10F C11F 117.9(17) . .
C9F C10F H10I 121.0 . .
C11F C10F H10I 121.0 . .
C12F C11F C10F 115.8(16) . .
C12F C11F H11J 122.1 . .
C10F C11F H11J 122.1 . .
C11F C12F C7F 124.7(14) . .
C11F C12F N1F 127.5(14) . .
C7F C12F N1F 107.5(12) . .
C13B C13A N1A 125.8(18) . .
C13B C13A N1Z 121(2) . .
C13B C13A C14A 117.5(15) . .
N1A C13A C14A 116.6(18) . .
N1Z C13A C14A 121(2) . .
C15A C14A C13A 118(2) . .
C15A C14A H14A 121.0 . .
C13A C14A H14A 121.0 . .
C14A C15A C16A 118(3) . .
C14A C15A C15B 126(3) . .
C16A C15A C15B 116(2) . .
N2A C16A C15A 172(4) . .
C13A C13B C14B 122.0(17) . .
C13A C13B N1Y 119(2) . .
C14B C13B N1Y 119(3) . .
C13A C13B N1B 119(2) . .
C14B C13B N1B 119(2) . .
C15B C14B C13B 121(2) . .
C15B C14B H14B 119.6 . .
C13B C14B H14B 119.6 . .
C16B C15B C14B 118(3) . .
C16B C15B C15A 127(3) . .
C14B C15B C15A 116(2) . .
N2B C16B C15B 176(4) . .
C14C C13C N1C 119(2) . .
C14C C13C C13D 120.4(19) . .
N1C C13C C13D 120.5(15) . .
C13C C14C C15C 122(3) . .
C13C C14C H14C 119.1 . .
C15C C14C H14C 119.1 . .
C15D C15C C16C 121(2) . .
C15D C15C C14C 118(3) . .
C16C C15C C14C 120(2) . .
N2C C16C C15C 172(3) . .
C14D C13D N1W 120(3) . .
C14D C13D N1D 117(2) . .
C14D C13D C13C 118.8(17) . .
N1W C13D C13C 120(2) . .
N1D C13D C13C 124.6(18) . .
C13D C14D C15D 121(3) . .
C13D C14D H14D 119.5 . .
C15D C14D H14D 119.5 . .
C15C C15D C14D 120(3) . .
C15C C15D C16D 116(3) . .
C14D C15D C16D 124(3) . .
N2D C16D C15D 176(4) . .
C13E C13E C14E 121.8(16) 2_556 .
C13E C13E N1V 119.2(12) 2_556 .
C14E C13E N1V 115(2) . .
C13E C13E N1E 124.3(11) 2_556 .
C14E C13E N1E 111(2) . .
C13E C14E C15E 118(2) . .
C13E C14E H14E 120.9 . .
C15E C14E H14E 120.9 . .
C16E C15E C15E 124(2) . 2_556
C16E C15E C14E 116(3) . .
C15E C15E C14E 117.1(17) 2_556 .
N2E C16E C15E 170(4) . .
C14F C13F C13F 115.2(13) . 2_655
C14F C13F N1F 122.6(18) . .
C13F C13F N1F 119.4(10) 2_655 .
C15F C14F C13F 118(2) . .
C15F C14F H14F 120.8 . .
C13F C14F H14F 120.8 . .
C14F C15F C15F 123.3(14) . 2_655
C14F C15F C16F 115(2) . .
C15F C15F C16F 120.2(12) 2_655 .
N2F C16F C15F 170(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1A C4A 1.899(15) .
N1A C1A 1.397(15) .
N1A C12A 1.407(15) .
N1A C13A 1.409(15) .
C1A C2A 1.359(17) .
C1A C6A 1.399(16) .
C2A C3A 1.386(17) .
C2A H2AA 0.9500 .
C3A C4A 1.385(17) .
C3A H3AA 0.9500 .
C4A C5A 1.373(17) .
C5A C6A 1.393(16) .
C5A H5AA 0.9500 .
C6A C7A 1.426(16) .
C7A C8A 1.381(16) .
C7A C12A 1.401(16) .
C8A C9A 1.345(17) .
C8A H8AA 0.9500 .
C9A C10A 1.393(18) .
C9A H9AA 0.9500 .
C10A C11A 1.387(17) .
C10A H10A 0.9500 .
C11A C12A 1.366(17) .
C11A H11A 0.9500 .
Br1Z C4Z 1.89(2) .
N1Z C12Z 1.398(19) .
N1Z C1Z 1.407(19) .
N1Z C13A 1.417(19) .
C1Z C2Z 1.37(2) .
C1Z C6Z 1.41(2) .
C6Z C5Z 1.40(2) .
C6Z C7Z 1.44(2) .
C7Z C8Z 1.40(2) .
C7Z C12Z 1.41(2) .
C12Z C11Z 1.38(2) .
C2Z C3Z 1.39(2) .
C2Z H2ZA 0.9500 .
C3Z C4Z 1.40(2) .
C3Z H3ZA 0.9500 .
C4Z C5Z 1.37(2) .
C5Z H5ZA 0.9500 .
C8Z C9Z 1.37(2) .
C8Z H8ZA 0.9500 .
C9Z C10Z 1.40(2) .
C9Z H9ZA 0.9500 .
C10Z C11Z 1.39(2) .
C10Z H10B 0.9500 .
C11Z H11B 0.9500 .
Br1B C4B 1.889(17) .
N1B C12B 1.401(17) .
N1B C1B 1.402(17) .
N1B C13B 1.423(17) .
C1B C2B 1.367(18) .
C1B C6B 1.408(18) .
C2B C3B 1.388(19) .
C2B H2BA 0.9500 .
C3B C4B 1.394(19) .
C3B H3BA 0.9500 .
C4B C5B 1.372(19) .
C5B C6B 1.390(17) .
C5B H5BA 0.9500 .
C6B C7B 1.432(19) .
C7B C8B 1.405(18) .
C7B C12B 1.416(18) .
C8B C9B 1.37(2) .
C8B H8BA 0.9500 .
C9B C10B 1.40(2) .
C9B H9BA 0.9500 .
C10B C11B 1.389(19) .
C10B H10C 0.9500 .
C11B C12B 1.372(19) .
C11B H11C 0.9500 .
Br1Y C4Y 1.892(19) .
N1Y C12Y 1.399(17) .
N1Y C1Y 1.405(17) .
N1Y C13B 1.419(17) .
C1Y C2Y 1.374(19) .
C1Y C6Y 1.407(18) .
C2Y C3Y 1.39(2) .
C2Y H2YA 0.9500 .
C3Y C4Y 1.41(2) .
C3Y H3YA 0.9500 .
C4Y C5Y 1.37(2) .
C5Y C6Y 1.407(18) .
C5Y H5YA 0.9500 .
C6Y C7Y 1.437(19) .
C7Y C8Y 1.394(19) .
C7Y C12Y 1.419(18) .
C8Y C9Y 1.36(2) .
C8Y H8YA 0.9500 .
C9Y C10Y 1.40(2) .
C9Y H9YA 0.9500 .
C10Y C11Y 1.39(2) .
C10Y H10D 0.9500 .
C11Y C12Y 1.371(19) .
C11Y H11D 0.9500 .
Br1C C4C 1.897(14) .
C4C C5C 1.355(16) .
C4C C3C 1.397(16) .
C9C C8C 1.349(17) .
C9C C10C 1.385(17) .
C9C H9CA 0.9500 .
Br1X C9X 1.48(3) .
C4X C5C 1.355(16) .
C4X C3C 1.397(16) .
C4X H4XA 0.9500 .
C9X C8C 1.349(17) .
C9X C10C 1.385(17) .
N1C C1C 1.391(15) .
N1C C12C 1.404(15) .
N1C C13C 1.418(15) .
C1C C2C 1.358(16) .
C1C C6C 1.409(15) .
C2C C3C 1.390(16) .
C2C H2CA 0.9500 .
C3C H3C 0.9500 .
C5C C6C 1.410(15) .
C5C H5C 0.9500 .
C6C C7C 1.434(16) .
C7C C8C 1.392(16) .
C7C C12C 1.416(16) .
C8C H8C 0.9500 .
C10C C11C 1.366(17) .
C10C H10T 0.9500 .
C11C C12C 1.353(16) .
C11C H11E 0.9500 .
Br1D C4D 1.887(15) .
N1D C12D 1.384(15) .
N1D C1D 1.407(15) .
N1D C13D 1.439(15) .
C1D C2D 1.381(17) .
C1D C6D 1.409(16) .
C2D C3D 1.391(16) .
C2D H2DA 0.9500 .
C3D C4D 1.414(17) .
C3D H3DA 0.9500 .
C4D C5D 1.366(17) .
C5D C6D 1.411(16) .
C5D H5DA 0.9500 .
C6D C7D 1.454(17) .
C7D C8D 1.404(17) .
C7D C12D 1.431(16) .
C8D C9D 1.398(18) .
C8D H8DA 0.9500 .
C9D C10D 1.390(18) .
C9D H9DA 0.9500 .
C10D C11D 1.370(18) .
C10D H10E 0.9500 .
C11D C12D 1.369(17) .
C11D H11F 0.9500 .
Br1W C4W 1.89(2) .
N1W C12W 1.401(18) .
N1W C1W 1.407(18) .
N1W C13D 1.414(18) .
C1W C2W 1.37(2) .
C1W C6W 1.398(19) .
C2W C3W 1.39(2) .
C2W H2WA 0.9500 .
C3W C4W 1.40(2) .
C3W H3WA 0.9500 .
C4W C5W 1.37(2) .
C5W C6W 1.393(19) .
C5W H5WA 0.9500 .
C6W C7W 1.44(2) .
C7W C8W 1.40(2) .
C7W C12W 1.419(19) .
C8W C9W 1.37(2) .
C8W H8WA 0.9500 .
C9W C10W 1.40(2) .
C9W H9WA 0.9500 .
C10W C11W 1.39(2) .
C10W H10F 0.9500 .
C11W C12W 1.38(2) .
C11W H11G 0.9500 .
Br1E C4E 1.896(16) .
N1E C1E 1.412(16) .
N1E C12E 1.413(15) .
N1E C13E 1.427(15) .
C1E C2E 1.373(17) .
C1E C6E 1.399(16) .
C2E C3E 1.369(17) .
C2E H2EA 0.9500 .
C3E C4E 1.392(18) .
C3E H3EA 0.9500 .
C4E C5E 1.360(17) .
C5E C6E 1.398(16) .
C5E H5EA 0.9500 .
C6E C7E 1.444(18) .
C7E C8E 1.410(17) .
C7E C12E 1.419(17) .
C8E C9E 1.364(18) .
C8E H8EA 0.9500 .
C9E C10E 1.416(18) .
C9E H9EA 0.9500 .
C10E C11E 1.407(18) .
C10E H10G 0.9500 .
C11E C12E 1.360(17) .
C11E H11H 0.9500 .
Br1V C4V 1.89(2) .
N1V C1V 1.406(18) .
N1V C12V 1.408(18) .
N1V C13E 1.413(17) .
C1V C2V 1.38(2) .
C1V C6V 1.40(2) .
C2V C3V 1.39(2) .
C2V H2VA 0.9500 .
C3V C4V 1.40(2) .
C3V H3VA 0.9500 .
C4V C5V 1.37(2) .
C5V C6V 1.40(2) .
C5V H5VA 0.9500 .
C6V C7V 1.44(2) .
C7V C8V 1.40(2) .
C7V C12V 1.42(2) .
C8V C9V 1.36(2) .
C8V H8VA 0.9500 .
C9V C10V 1.40(2) .
C9V H9VA 0.9500 .
C10V C11V 1.39(2) .
C10V H10H 0.9500 .
C11V C12V 1.38(2) .
C11V H11I 0.9500 .
Br1F C4F 1.895(14) .
N1F C1F 1.401(14) .
N1F C12F 1.417(14) .
N1F C13F 1.433(14) .
C1F C2F 1.391(16) .
C1F C6F 1.413(15) .
C2F C3F 1.411(16) .
C2F H2FA 0.9500 .
C3F C4F 1.390(16) .
C3F H3FA 0.9500 .
C4F C5F 1.375(16) .
C5F C6F 1.392(15) .
C5F H5FA 0.9500 .
C6F C7F 1.462(16) .
C7F C8F 1.396(16) .
C7F C12F 1.403(15) .
C8F C9F 1.373(17) .
C8F H8FA 0.9500 .
C9F C10F 1.396(17) .
C9F H9FA 0.9500 .
C10F C11F 1.412(17) .
C10F H10I 0.9500 .
C11F C12F 1.382(16) .
C11F H11J 0.9500 .
C13A C13B 1.29(3) .
C13A C14A 1.56(3) .
C14A C15A 1.23(3) .
C14A H14A 0.9500 .
C15A C16A 1.37(4) .
C15A C15B 1.43(4) .
C16A N2A 1.09(3) .
C13B C14B 1.41(3) .
C14B C15B 1.40(4) .
C14B H14B 0.9500 .
C15B C16B 1.39(3) .
C16B N2B 1.12(3) .
C13C C14C 1.25(3) .
C13C C13D 1.49(3) .
C14C C15C 1.51(3) .
C14C H14C 0.9500 .
C15C C15D 1.39(4) .
C15C C16C 1.49(4) .
C16C N2C 1.14(3) .
C13D C14D 1.39(3) .
C14D C15D 1.40(4) .
C14D H14D 0.9500 .
C15D C16D 1.49(4) .
C16D N2D 1.14(3) .
C13E C13E 1.38(4) 2_556
C13E C14E 1.38(3) .
C14E C15E 1.52(4) .
C14E H14E 0.9500 .
C15E C16E 1.30(4) .
C15E C15E 1.45(6) 2_556
C16E N2E 1.26(4) .
C13F C14F 1.41(3) .
C13F C13F 1.43(4) 2_655
C14F C15F 1.24(3) .
C14F H14F 0.9500 .
C15F C15F 1.30(4) 2_655
C15F C16F 1.58(4) .
C16F N2F 1.04(3) .
