#------------------------------------------------------------------------------
#$Date: 2021-04-05 18:12:08 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263813 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/04/7060430.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_7060430
loop_
_publ_author_name
'Xia, Youfu'
'Du, Yanqing'
'Xiang, Qian'
'Humphrey, Mark G.'
_publ_section_title
;
 Highly efficient room-temperature phosphorescent materials with a
 heavy-atom effect of bromine
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              4930
_journal_page_last               4933
_journal_paper_doi               10.1039/D0NJ05713D
_journal_volume                  45
_journal_year                    2021
_chemical_formula_sum            'C33 H27 B0 Br N2'
_chemical_formula_weight         531.47
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-08-12 deposited with the CCDC.	2021-02-04 downloaded from the CCDC.
;
_cell_angle_alpha                93.211(3)
_cell_angle_beta                 95.761(3)
_cell_angle_gamma                108.941(3)
_cell_formula_units_Z            2
_cell_length_a                   9.1202(6)
_cell_length_b                   10.5184(6)
_cell_length_c                   13.8101(8)
_cell_measurement_reflns_used    8863
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.7492
_cell_measurement_theta_min      2.9232
_cell_volume                     1241.20(13)
_computing_cell_refinement       'Bruker APEX2(Bruker AXS Inc., 2015)'
_computing_data_collection       'Bruker APEX2(Bruker AXS Inc., 2015)'
_computing_data_reduction        'Bruker APEX2(Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_publication_material  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Siemens R3m'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7745
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.825
_diffrn_reflns_theta_min         2.923
_exptl_absorpt_coefficient_mu    1.682
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6366
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            WHITE
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   0.7456
_exptl_transmission_factor_min   0.6315
_refine_diff_density_max         0.311
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         4727
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0276
_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)+0.4262P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0702
_refine_ls_wR_factor_ref         0.0726
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4240
_reflns_number_total             4727
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj05713d2.cif
_cod_data_source_block           S_b
_cod_depositor_comments
'Adding full bibliography for 7060430--7060431.cif.'
_cod_database_code               7060430
_shelx_shelxl_version_number     2016/6
_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   0.728
_shelx_estimated_absorpt_t_max   0.849
loop_
_space_group_symop_operation_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_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 0.31812(2) 0.52561(2) 0.58041(2) 0.02890(8) Uani 1 1 d . . . . .
N2 N -0.08620(18) 0.42848(16) 0.11189(11) 0.0249(3) Uani 1 1 d . . . . .
N8 N 0.49222(17) 0.86426(15) 0.38667(11) 0.0230(3) Uani 1 1 d . . . . .
C1 C 0.1212(2) 0.52402(18) 0.25525(12) 0.0206(4) Uani 1 1 d . . . . .
C2 C 0.4811(2) 1.05014(18) 0.31379(13) 0.0253(4) Uani 1 1 d . . . . .
C3 C -0.1060(2) 0.31344(19) 0.05090(12) 0.0259(4) Uani 1 1 d . . . . .
C6 C 0.6176(2) 0.90328(18) 0.33384(12) 0.0222(4) Uani 1 1 d . . . . .
C7 C 0.7304(2) 1.0770(2) 0.22892(14) 0.0313(4) Uani 1 1 d . . . . .
H7 H 0.728765 1.152032 0.196782 0.038 Uiso 1 1 calc R U . . .
C8 C -0.2307(2) 0.4419(2) 0.11832(13) 0.0267(4) Uani 1 1 d . . . . .
C13 C 0.0626(2) 0.52998(19) 0.14974(13) 0.0250(4) Uani 1 1 d . . . . .
H13A H 0.053185 0.618410 0.142964 0.030 Uiso 1 1 calc R U . . .
H13B H 0.140547 0.521156 0.109440 0.030 Uiso 1 1 calc R U . . .
C16 C -0.4213(3) 0.5307(3) 0.16821(19) 0.0497(6) Uani 1 1 d . . . . .
H16 H -0.448927 0.595985 0.202957 0.060 Uiso 1 1 calc R U . . .
C17 C 0.7346(2) 0.8476(2) 0.32390(14) 0.0302(4) Uani 1 1 d . . . . .
H17 H 0.736527 0.771726 0.354806 0.036 Uiso 1 1 calc R U . . .
C19 C 0.8460(3) 1.0228(2) 0.21933(16) 0.0398(5) Uani 1 1 d . . . . .
H19 H 0.924003 1.062033 0.181060 0.048 Uiso 1 1 calc R U . . .
C21 C -0.2666(3) 0.5411(2) 0.17197(15) 0.0352(5) Uani 1 1 d . . . . .
H21 H -0.188689 0.612147 0.209108 0.042 Uiso 1 1 calc R U . . .
C23 C 0.2751(2) 0.9528(2) 0.41525(16) 0.0352(5) Uani 1 1 d . . . . .
H23 H 0.228673 0.888052 0.456061 0.042 Uiso 1 1 calc R U . . .
C24 C 0.2515(2) 0.62987(18) 0.29904(12) 0.0211(4) Uani 1 1 d . . . . .
H24 H 0.299013 0.700386 0.262807 0.025 Uiso 1 1 calc R U . . .
C26 C 0.4086(2) 0.95237(18) 0.37545(13) 0.0251(4) Uani 1 1 d . . . . .
C30 C 0.0053(3) 0.2603(2) 0.02261(14) 0.0360(5) Uani 1 1 d . . . . .
H30 H 0.110447 0.300413 0.046529 0.043 Uiso 1 1 calc R U . . .
C33 C -0.3464(2) 0.3339(2) 0.06086(14) 0.0318(5) Uani 1 1 d . . . . .
C37 C -0.0452(3) 0.1456(2) -0.04227(16) 0.0483(6) Uani 1 1 d . . . . .
H37 H 0.027107 0.107955 -0.062519 0.058 Uiso 1 1 calc R U . . .
C39 C 0.0235(2) 0.30457(19) 0.46378(14) 0.0284(4) Uani 1 1 d . . . . .
H2 H -0.015263 0.340250 0.517392 0.043 Uiso 1 1 calc R U . . .
H3 H 0.094884 0.260684 0.488499 0.043 Uiso 1 1 calc R U . . .
H4 H -0.062257 0.240513 0.422061 0.043 Uiso 1 1 calc R U . . .
C40 C -0.2027(4) 0.0854(2) -0.07795(17) 0.0544(7) Uani 1 1 d . . . . .
H40 H -0.233463 0.008760 -0.122139 0.065 Uiso 1 1 calc R U . . .
C43 C 0.2136(3) 1.0524(3) 0.39231(19) 0.0449(6) Uani 1 1 d . . . . .
H43 H 0.123799 1.054404 0.417899 0.054 Uiso 1 1 calc R U . . .
C49 C -0.3130(3) 0.1368(2) -0.04926(16) 0.0472(6) Uani 1 1 d . . . . .
H49 H -0.417933 0.095176 -0.073224 0.057 Uiso 1 1 calc R U . . .
C50 C -0.5027(3) 0.3258(3) 0.05872(19) 0.0481(6) Uani 1 1 d . . . . .
H50 H -0.581706 0.255806 0.021411 0.058 Uiso 1 1 calc R U . . .
C51 C -0.5369(3) 0.4236(3) 0.1130(2) 0.0592(7) Uani 1 1 d . . . . .
H51 H -0.640844 0.418055 0.112893 0.071 Uiso 1 1 calc R U . . .
C52 C 0.2380(2) 0.52379(18) 0.44710(12) 0.0195(4) Uani 1 1 d . . . . .
C56 C 0.8487(3) 0.9093(2) 0.26615(16) 0.0381(5) Uani 1 1 d . . . . .
H56 H 0.928727 0.874309 0.258514 0.046 Uiso 1 1 calc R U . . .
C57 C 0.4163(3) 1.1506(2) 0.29214(15) 0.0347(5) Uani 1 1 d . . . . .
H1 H 0.462195 1.216387 0.251884 0.024(5) Uiso 1 1 calc R . . . .
C58 C 0.2828(3) 1.1503(2) 0.33166(18) 0.0448(6) Uani 1 1 d . . . . .
H58 H 0.238556 1.216395 0.317576 0.054 Uiso 1 1 calc R U . . .
C59 C 0.6149(2) 1.01902(18) 0.28726(12) 0.0234(4) Uani 1 1 d . . . . .
C60 C 0.0498(2) 0.41952(18) 0.30932(13) 0.0224(4) Uani 1 1 d . . . . .
H60 H -0.037844 0.349319 0.280160 0.027 Uiso 1 1 calc R U . . .
C62 C 0.1064(2) 0.41727(18) 0.40668(13) 0.0211(4) Uani 1 1 d . . . . .
C63 C 0.3116(2) 0.63219(17) 0.39554(12) 0.0197(4) Uani 1 1 d . . . . .
C64 C -0.2662(2) 0.2528(2) 0.01650(13) 0.0312(5) Uani 1 1 d . . . . .
C66 C 0.4506(2) 0.74966(19) 0.44418(13) 0.0259(4) Uani 1 1 d . . . . .
H66A H 0.426883 0.778369 0.506976 0.031 Uiso 1 1 calc R U . . .
H66B H 0.539852 0.719169 0.456150 0.031 Uiso 1 1 calc R 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'
B B 0.0013 0.0007 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 N2 C3 108.71(16) . . ?
C8 N2 C13 124.95(16) . . ?
C3 N2 C13 125.62(17) . . ?
C6 N8 C26 108.86(15) . . ?
C6 N8 C66 126.76(16) . . ?
C26 N8 C66 124.38(16) . . ?
C60 C1 C24 119.40(16) . . ?
C60 C1 C13 122.78(16) . . ?
C24 C1 C13 117.82(16) . . ?
C57 C2 C26 119.03(19) . . ?
C57 C2 C59 134.39(19) . . ?
C26 C2 C59 106.58(16) . . ?
N2 C3 C30 129.24(18) . . ?
N2 C3 C64 108.82(18) . . ?
C30 C3 C64 121.92(19) . . ?
N8 C6 C17 129.88(17) . . ?
N8 C6 C59 108.77(17) . . ?
C17 C6 C59 121.35(17) . . ?
C19 C7 C59 119.40(19) . . ?
C19 C7 H7 120.3 . . ?
C59 C7 H7 120.3 . . ?
N2 C8 C21 128.55(18) . . ?
N2 C8 C33 109.18(18) . . ?
C21 C8 C33 122.26(19) . . ?
N2 C13 C1 115.65(15) . . ?
N2 C13 H13A 108.4 . . ?
C1 C13 H13A 108.4 . . ?
N2 C13 H13B 108.4 . . ?
C1 C13 H13B 108.4 . . ?
H13A C13 H13B 107.4 . . ?
C21 C16 C51 120.7(2) . . ?
C21 C16 H16 119.6 . . ?
C51 C16 H16 119.6 . . ?
C56 C17 C6 117.54(19) . . ?
C56 C17 H17 121.2 . . ?
C6 C17 H17 121.2 . . ?
C7 C19 C56 120.9(2) . . ?
C7 C19 H19 119.6 . . ?
C56 C19 H19 119.6 . . ?
C16 C21 C8 117.6(2) . . ?
C16 C21 H21 121.2 . . ?
C8 C21 H21 121.2 . . ?
C43 C23 C26 117.7(2) . . ?
C43 C23 H23 121.1 . . ?
C26 C23 H23 121.1 . . ?
C63 C24 C1 121.27(16) . . ?
C63 C24 H24 119.4 . . ?
C1 C24 H24 119.4 . . ?
N8 C26 C23 129.08(19) . . ?
N8 C26 C2 109.00(17) . . ?
C23 C26 C2 121.92(19) . . ?
C37 C30 C3 117.7(2) . . ?
C37 C30 H30 121.1 . . ?
C3 C30 H30 121.1 . . ?
C50 C33 C8 118.8(2) . . ?
C50 C33 C64 134.7(2) . . ?
C8 C33 C64 106.49(17) . . ?
C30 C37 C40 121.1(2) . . ?
C30 C37 H37 119.4 . . ?
C40 C37 H37 119.4 . . ?
C62 C39 H2 109.5 . . ?
C62 C39 H3 109.5 . . ?
H2 C39 H3 109.5 . . ?
C62 C39 H4 109.5 . . ?
H2 C39 H4 109.5 . . ?
H3 C39 H4 109.5 . . ?
C49 C40 C37 121.3(2) . . ?
C49 C40 H40 119.4 . . ?
C37 C40 H40 119.4 . . ?
C23 C43 C58 121.6(2) . . ?
C23 C43 H43 119.2 . . ?
C58 C43 H43 119.2 . . ?
C40 C49 C64 119.2(2) . . ?
C40 C49 H49 120.4 . . ?
C64 C49 H49 120.4 . . ?
C51 C50 C33 118.4(2) . . ?
C51 C50 H50 120.8 . . ?
C33 C50 H50 120.8 . . ?
C50 C51 C16 122.1(2) . . ?
C50 C51 H51 118.9 . . ?
C16 C51 H51 118.9 . . ?
C62 C52 C63 122.96(15) . . ?
C62 C52 Br1 118.73(13) . . ?
C63 C52 Br1 118.28(13) . . ?
C17 C56 C19 121.4(2) . . ?
C17 C56 H56 119.3 . . ?
C19 C56 H56 119.3 . . ?
C58 C57 C2 118.8(2) . . ?
C58 C57 H1 120.6 . . ?
C2 C57 H1 120.6 . . ?
C57 C58 C43 120.9(2) . . ?
C57 C58 H58 119.5 . . ?
C43 C58 H58 119.5 . . ?
C7 C59 C6 119.37(18) . . ?
C7 C59 C2 133.84(18) . . ?
C6 C59 C2 106.79(16) . . ?
C1 C60 C62 121.39(16) . . ?
C1 C60 H60 119.3 . . ?
C62 C60 H60 119.3 . . ?
C52 C62 C60 117.35(16) . . ?
C52 C62 C39 122.70(16) . . ?
C60 C62 C39 119.93(16) . . ?
C24 C63 C52 117.61(16) . . ?
C24 C63 C66 121.26(16) . . ?
C52 C63 C66 121.12(15) . . ?
C49 C64 C3 118.8(2) . . ?
C49 C64 C33 134.5(2) . . ?
C3 C64 C33 106.77(17) . . ?
N8 C66 C63 113.41(14) . . ?
N8 C66 H66A 108.9 . . ?
C63 C66 H66A 108.9 . . ?
N8 C66 H66B 108.9 . . ?
C63 C66 H66B 108.9 . . ?
H66A C66 H66B 107.7 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C52 1.9080(16) . ?
N2 C8 1.381(2) . ?
N2 C3 1.386(2) . ?
N2 C13 1.452(2) . ?
N8 C6 1.380(2) . ?
N8 C26 1.384(2) . ?
N8 C66 1.449(2) . ?
C1 C60 1.384(3) . ?
C1 C24 1.392(2) . ?
C1 C13 1.513(2) . ?
C2 C57 1.401(3) . ?
C2 C26 1.410(3) . ?
C2 C59 1.437(3) . ?
C3 C30 1.386(3) . ?
C3 C64 1.410(3) . ?
C6 C17 1.388(3) . ?
C6 C59 1.415(3) . ?
C7 C19 1.366(3) . ?
C7 C59 1.393(3) . ?
C7 H7 0.9300 . ?
C8 C21 1.389(3) . ?
C8 C33 1.410(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C16 C21 1.375(3) . ?
C16 C51 1.390(4) . ?
C16 H16 0.9300 . ?
C17 C56 1.388(3) . ?
C17 H17 0.9300 . ?
C19 C56 1.395(3) . ?
C19 H19 0.9300 . ?
C21 H21 0.9300 . ?
C23 C43 1.377(3) . ?
C23 C26 1.387(3) . ?
C23 H23 0.9300 . ?
C24 C63 1.385(2) . ?
C24 H24 0.9300 . ?
C30 C37 1.380(3) . ?
C30 H30 0.9300 . ?
C33 C50 1.397(3) . ?
C33 C64 1.441(3) . ?
C37 C40 1.392(4) . ?
C37 H37 0.9300 . ?
C39 C62 1.497(2) . ?
C39 H2 0.9600 . ?
C39 H3 0.9600 . ?
C39 H4 0.9600 . ?
C40 C49 1.368(4) . ?
C40 H40 0.9300 . ?
C43 C58 1.393(4) . ?
C43 H43 0.9300 . ?
C49 C64 1.398(3) . ?
C49 H49 0.9300 . ?
C50 C51 1.375(4) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C52 C62 1.389(3) . ?
C52 C63 1.396(2) . ?
C56 H56 0.9300 . ?
C57 C58 1.382(3) . ?
C57 H1 0.9300 . ?
C58 H58 0.9300 . ?
C60 C62 1.395(2) . ?
C60 H60 0.9300 . ?
C63 C66 1.518(2) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
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
_geom_torsion_publ_flag
C8 N2 C3 C30 179.60(19) . . . . ?
C13 N2 C3 C30 8.9(3) . . . . ?
C8 N2 C3 C64 0.8(2) . . . . ?
C13 N2 C3 C64 -169.89(16) . . . . ?
C26 N8 C6 C17 178.99(18) . . . . ?
C66 N8 C6 C17 -1.7(3) . . . . ?
C26 N8 C6 C59 -0.13(19) . . . . ?
C66 N8 C6 C59 179.21(15) . . . . ?
C3 N2 C8 C21 179.23(19) . . . . ?
C13 N2 C8 C21 -10.0(3) . . . . ?
C3 N2 C8 C33 0.1(2) . . . . ?
C13 N2 C8 C33 170.87(16) . . . . ?
C8 N2 C13 C1 87.8(2) . . . . ?
C3 N2 C13 C1 -103.0(2) . . . . ?
C60 C1 C13 N2 7.9(3) . . . . ?
C24 C1 C13 N2 -171.17(16) . . . . ?
N8 C6 C17 C56 -179.30(18) . . . . ?
C59 C6 C17 C56 -0.3(3) . . . . ?
C59 C7 C19 C56 0.8(3) . . . . ?
C51 C16 C21 C8 0.5(3) . . . . ?
N2 C8 C21 C16 -178.5(2) . . . . ?
C33 C8 C21 C16 0.5(3) . . . . ?
C60 C1 C24 C63 0.4(3) . . . . ?
C13 C1 C24 C63 179.59(17) . . . . ?
C6 N8 C26 C23 -179.67(18) . . . . ?
C66 N8 C26 C23 1.0(3) . . . . ?
C6 N8 C26 C2 0.22(19) . . . . ?
C66 N8 C26 C2 -179.13(15) . . . . ?
C43 C23 C26 N8 -179.82(18) . . . . ?
C43 C23 C26 C2 0.3(3) . . . . ?
C57 C2 C26 N8 -179.90(16) . . . . ?
C59 C2 C26 N8 -0.23(19) . . . . ?
C57 C2 C26 C23 0.0(3) . . . . ?
C59 C2 C26 C23 179.67(16) . . . . ?
N2 C3 C30 C37 -177.75(19) . . . . ?
C64 C3 C30 C37 1.0(3) . . . . ?
N2 C8 C33 C50 178.48(18) . . . . ?
C21 C8 C33 C50 -0.7(3) . . . . ?
N2 C8 C33 C64 -0.9(2) . . . . ?
C21 C8 C33 C64 179.89(18) . . . . ?
C3 C30 C37 C40 -0.1(3) . . . . ?
C30 C37 C40 C49 -0.7(4) . . . . ?
C26 C23 C43 C58 -0.3(3) . . . . ?
C37 C40 C49 C64 0.6(4) . . . . ?
C8 C33 C50 C51 -0.1(3) . . . . ?
C64 C33 C50 C51 179.1(2) . . . . ?
C33 C50 C51 C16 1.1(4) . . . . ?
C21 C16 C51 C50 -1.3(4) . . . . ?
C6 C17 C56 C19 -0.3(3) . . . . ?
C7 C19 C56 C17 0.0(3) . . . . ?
C26 C2 C57 C58 -0.3(3) . . . . ?
C59 C2 C57 C58 -179.82(19) . . . . ?
C2 C57 C58 C43 0.2(3) . . . . ?
C23 C43 C58 C57 0.1(3) . . . . ?
C19 C7 C59 C6 -1.3(3) . . . . ?
C19 C7 C59 C2 179.09(19) . . . . ?
N8 C6 C59 C7 -179.70(15) . . . . ?
C17 C6 C59 C7 1.1(3) . . . . ?
N8 C6 C59 C2 -0.01(19) . . . . ?
C17 C6 C59 C2 -179.23(16) . . . . ?
C57 C2 C59 C7 -0.6(4) . . . . ?
C26 C2 C59 C7 179.77(19) . . . . ?
C57 C2 C59 C6 179.75(19) . . . . ?
C26 C2 C59 C6 0.15(18) . . . . ?
C24 C1 C60 C62 -0.6(3) . . . . ?
C13 C1 C60 C62 -179.72(17) . . . . ?
C63 C52 C62 C60 1.6(3) . . . . ?
Br1 C52 C62 C60 179.39(13) . . . . ?
C63 C52 C62 C39 -177.04(17) . . . . ?
Br1 C52 C62 C39 0.8(2) . . . . ?
C1 C60 C62 C52 -0.4(3) . . . . ?
C1 C60 C62 C39 178.30(17) . . . . ?
C1 C24 C63 C52 0.7(3) . . . . ?
C1 C24 C63 C66 -178.12(17) . . . . ?
C62 C52 C63 C24 -1.7(3) . . . . ?
Br1 C52 C63 C24 -179.56(13) . . . . ?
C62 C52 C63 C66 177.07(17) . . . . ?
Br1 C52 C63 C66 -0.7(2) . . . . ?
C40 C49 C64 C3 0.3(3) . . . . ?
C40 C49 C64 C33 179.2(2) . . . . ?
N2 C3 C64 C49 177.89(17) . . . . ?
C30 C3 C64 C49 -1.1(3) . . . . ?
N2 C3 C64 C33 -1.3(2) . . . . ?
C30 C3 C64 C33 179.73(17) . . . . ?
C50 C33 C64 C49 3.1(4) . . . . ?
C8 C33 C64 C49 -177.7(2) . . . . ?
C50 C33 C64 C3 -177.9(2) . . . . ?
C8 C33 C64 C3 1.4(2) . . . . ?
C6 N8 C66 C63 -104.7(2) . . . . ?
C26 N8 C66 C63 74.5(2) . . . . ?
C24 C63 C66 N8 10.4(3) . . . . ?
C52 C63 C66 N8 -168.39(16) . . . . ?
