#------------------------------------------------------------------------------
#$Date: 2024-02-04 13:33:11 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289424 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/01/1570197.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_1570197
loop_
_publ_author_name
'Appiarius, Yannik'
'Míguez-Lago, Sandra'
'Puylaert, Pim'
'Wolf, Noah'
'Kumar, Sourabh'
'Molkenthin, Martin'
'Miguel, Delia'
'Neudecker, Tim'
'Juríček, Michal'
'Campaña, Araceli G'
'Staubitz, Anne'
_publ_section_title
;
 Boosting quantum yields and circularly polarized luminescence of penta-
 and hexahelicenes by doping with two BN-groups.
;
_journal_issue                   2
_journal_name_full               'Chemical science'
_journal_page_first              466
_journal_page_last               476
_journal_paper_doi               10.1039/d3sc02685j
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C36 H32 B2 Br2 N2'
_chemical_formula_sum            'C36 H32 B2 Br2 N2'
_chemical_formula_weight         674.07
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2022-10-10
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-10-10 deposited with the CCDC.	2023-10-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.440(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.8649(9)
_cell_length_b                   12.8104(8)
_cell_length_c                   22.9768(11)
_cell_measurement_reflns_used    9956
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      30.54
_cell_measurement_theta_min      2.42
_cell_volume                     6105.3(5)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0782
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            108189
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.324
_diffrn_reflns_theta_min         2.224
_exptl_absorpt_coefficient_mu    2.684
_exptl_absorpt_correction_T_max  0.3261
_exptl_absorpt_correction_T_min  0.1251
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1567 before and 0.0715 after correction.
The Ratio of minimum to maximum transmission is 0.3836.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            white
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2736
_exptl_crystal_size_max          0.505
_exptl_crystal_size_mid          0.449
_exptl_crystal_size_min          0.108
_refine_diff_density_max         1.728
_refine_diff_density_min         -0.914
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       0.00052(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     804
_refine_ls_number_reflns         15165
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0294P)²+8.8008P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0853
_refine_ls_wR_factor_ref         0.0957
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11358
_reflns_number_total             15165
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc02685j3.cif
_cod_data_source_block           appiariusy220922_0m
_cod_depositor_comments
'Adding full bibliography for 1570192--1570197.cif.'
_cod_database_code               1570197
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: Br1A(0.4) Br1(0.6) Br4(0.1) Br4A(0.9)
3.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C53(H53), C57(H57), C8(H8), C59(H59), C11(H11), C45(H45), C51(H51),
 C23(H23), C12(H12), C21(H21), C48(H48), C15(H15), C17(H17), C44(H44), C32(H32),
  C9(H9), C68(H68), C47(H47), C30(H30), C14(H14), C42(H42), C66(H66), C50(H50)
3.b Idealised Me refined as rotating group:
 C61(H61A,H61B,H61C), C72(H72A,H72B,H72C), C34(H34A,H34B,H34C), C63(H63A,H63B,
 H63C), C36(H36A,H36B,H36C), C62(H62A,H62B,H62C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C), C70(H70A,H70B,H70C), C27(H27A,H27B,H27C), C71(H71A,H71B,H71C),
 C35(H35A,H35B,H35C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br2 Br 0.26847(2) 0.46368(2) 0.65152(2) 0.02179(7) Uani 1 1 d . . . . .
Br3 Br 0.37910(2) 0.53278(2) 0.25703(2) 0.02697(8) Uani 1 1 d . . . . .
N2 N 0.21338(11) 0.14379(16) 0.62940(10) 0.0149(4) Uani 1 1 d . . . . .
N4 N 0.34673(11) 0.95622(16) 0.40396(10) 0.0151(4) Uani 1 1 d . . . . .
N3 N 0.39039(10) 0.84832(17) 0.31417(10) 0.0138(4) Uani 1 1 d . . . . .
N1 N 0.11566(11) 0.01649(16) 0.65516(11) 0.0179(5) Uani 1 1 d . . . . .
C55 C 0.47458(12) 0.70393(18) 0.36234(11) 0.0134(5) Uani 1 1 d . . . . .
C60 C 0.47466(13) 0.64461(19) 0.41371(12) 0.0162(5) Uani 1 1 d . . . . .
C5 C 0.25920(12) 0.31725(19) 0.66190(11) 0.0154(5) Uani 1 1 d . . . . .
C54 C 0.36385(13) 0.67780(19) 0.26333(12) 0.0170(5) Uani 1 1 d . . . . .
C37 C 0.33919(12) 0.89595(19) 0.27001(11) 0.0140(5) Uani 1 1 d . . . . .
C6 C 0.29973(12) 0.2730(2) 0.71299(11) 0.0167(5) Uani 1 1 d . . . . .
H6 H 0.328182 0.316265 0.743197 0.020 Uiso 1 1 calc R U . . .
C38 C 0.32761(12) 1.0053(2) 0.27064(11) 0.0154(5) Uani 1 1 d . . . . .
C56 C 0.53344(13) 0.72439(18) 0.35242(11) 0.0151(5) Uani 1 1 d . . . . .
C28 C 0.17016(13) 0.28464(18) 0.54570(11) 0.0156(5) Uani 1 1 d . . . . .
C7 C 0.30079(12) 0.1629(2) 0.72263(11) 0.0163(5) Uani 1 1 d . . . . .
C52 C 0.30291(12) 0.8335(2) 0.22080(11) 0.0167(5) Uani 1 1 d . . . . .
C58 C 0.59170(13) 0.63436(19) 0.44670(12) 0.0168(5) Uani 1 1 d . . . . .
C53 C 0.31467(12) 0.7232(2) 0.21977(11) 0.0185(5) Uani 1 1 d . . . . .
H53 H 0.287294 0.681650 0.187830 0.022 Uiso 1 1 calc R U . . .
C10 C 0.31847(13) -0.0538(2) 0.72930(12) 0.0187(5) Uani 1 1 d . . . . .
C65 C 0.32931(14) 0.7511(2) 0.51238(11) 0.0200(6) Uani 1 1 d . . . . .
C57 C 0.59105(12) 0.68948(19) 0.39447(11) 0.0161(5) Uani 1 1 d . . . . .
H57 H 0.630642 0.703745 0.387180 0.019 Uiso 1 1 calc R U . . .
C4 C 0.25593(12) 0.0975(2) 0.68136(11) 0.0154(5) Uani 1 1 d . . . . .
C8 C 0.35289(13) 0.1176(2) 0.76960(12) 0.0194(5) Uani 1 1 d . . . . .
H8 H 0.380533 0.160574 0.800557 0.023 Uiso 1 1 calc R U . . .
C59 C 0.53273(13) 0.61177(19) 0.45510(12) 0.0170(5) Uani 1 1 d . . . . .
H59 H 0.532223 0.572816 0.490127 0.020 Uiso 1 1 calc R U . . .
C19 C 0.02626(12) 0.1344(2) 0.67191(13) 0.0198(6) Uani 1 1 d . . . . .
C40 C 0.37011(12) 1.04701(19) 0.38627(11) 0.0151(5) Uani 1 1 d . . . . .
C33 C 0.18435(13) 0.2444(2) 0.49406(12) 0.0190(5) Uani 1 1 d . . . . .
C2 C 0.21073(13) -0.08808(19) 0.65536(11) 0.0170(5) Uani 1 1 d . . . . .
C24 C 0.00097(13) 0.2248(2) 0.63801(12) 0.0202(6) Uani 1 1 d . . . . .
C13 C 0.23143(14) -0.1905(2) 0.64755(12) 0.0201(6) Uani 1 1 d . . . . .
C39 C 0.35627(12) 1.0751(2) 0.32297(12) 0.0160(5) Uani 1 1 d . . . . .
C49 C 0.29087(13) 1.0513(2) 0.21431(12) 0.0202(6) Uani 1 1 d . . . . .
C11 C 0.33417(14) -0.1609(2) 0.72510(13) 0.0228(6) Uani 1 1 d . . . . .
H11 H 0.372744 -0.188511 0.752846 0.027 Uiso 1 1 calc R U . . .
C1 C 0.14292(13) -0.06952(19) 0.63556(12) 0.0172(5) Uani 1 1 d . . . . .
C29 C 0.11799(13) 0.35429(19) 0.53545(12) 0.0176(5) Uani 1 1 d . . . . .
C22 C -0.00654(12) 0.3111(2) 0.72947(13) 0.0194(5) Uani 1 1 d . . . . .
C16 C 0.09983(14) -0.1433(2) 0.59879(12) 0.0205(6) Uani 1 1 d . . . . .
C64 C 0.30413(13) 0.83335(19) 0.47098(11) 0.0174(5) Uani 1 1 d . . . . .
C61 C 0.53585(14) 0.7810(2) 0.29564(12) 0.0217(6) Uani 1 1 d . . . . .
H61A H 0.527164 0.731686 0.261393 0.033 Uiso 1 1 calc R U . . .
H61B H 0.578698 0.811806 0.303199 0.033 Uiso 1 1 calc R U . . .
H61C H 0.503255 0.836407 0.285442 0.033 Uiso 1 1 calc R U . . .
C3 C 0.25962(13) -0.01387(19) 0.68937(11) 0.0162(5) Uani 1 1 d . . . . .
C45 C 0.39965(14) 1.2489(2) 0.35749(14) 0.0240(6) Uani 1 1 d . . . . .
H45 H 0.409104 1.317879 0.347742 0.029 Uiso 1 1 calc R U . . .
C51 C 0.25825(13) 0.8822(2) 0.16907(12) 0.0218(6) Uani 1 1 d . . . . .
H51 H 0.230720 0.840635 0.137231 0.026 Uiso 1 1 calc R U . . .
C23 C -0.01448(13) 0.3113(2) 0.66688(13) 0.0205(6) Uani 1 1 d . . . . .
H23 H -0.030839 0.372093 0.643433 0.025 Uiso 1 1 calc R U . . .
C12 C 0.29490(14) -0.2236(2) 0.68222(13) 0.0245(6) Uani 1 1 d . . . . .
H12 H 0.309630 -0.290578 0.674954 0.029 Uiso 1 1 calc R U . . .
C69 C 0.23865(13) 0.8269(2) 0.43388(11) 0.0180(5) Uani 1 1 d . . . . .
C20 C 0.03118(13) 0.1319(2) 0.73463(13) 0.0205(6) Uani 1 1 d . . . . .
C21 C 0.01465(13) 0.2195(2) 0.76227(13) 0.0204(6) Uani 1 1 d . . . . .
H21 H 0.017909 0.216715 0.804464 0.024 Uiso 1 1 calc R U . . .
C46 C 0.36459(13) 1.1812(2) 0.30996(13) 0.0200(6) Uani 1 1 d . . . . .
C48 C 0.29450(14) 1.1612(2) 0.20583(13) 0.0245(6) Uani 1 1 d . . . . .
H48 H 0.268657 1.192172 0.168615 0.029 Uiso 1 1 calc R U . . .
C15 C 0.12465(15) -0.2390(2) 0.58482(12) 0.0234(6) Uani 1 1 d . . . . .
H15 H 0.096593 -0.286867 0.557520 0.028 Uiso 1 1 calc R U . . .
C17 C 0.03192(15) -0.1247(2) 0.57827(14) 0.0264(6) Uani 1 1 d . . . . .
H17 H 0.004128 -0.174213 0.552101 0.032 Uiso 1 1 calc R U . . .
C44 C 0.41995(14) 1.2167(2) 0.41675(14) 0.0240(6) Uani 1 1 d . . . . .
H44 H 0.446571 1.261110 0.447563 0.029 Uiso 1 1 calc R U . . .
C32 C 0.14674(15) 0.2734(2) 0.43524(12) 0.0243(6) Uani 1 1 d . . . . .
H32 H 0.157825 0.248244 0.400996 0.029 Uiso 1 1 calc R U . . .
C9 C 0.36321(13) 0.0132(2) 0.77032(12) 0.0211(6) Uani 1 1 d . . . . .
H9 H 0.401021 -0.015279 0.798777 0.025 Uiso 1 1 calc R U . . .
C68 C 0.20144(14) 0.7420(2) 0.43894(12) 0.0216(6) Uani 1 1 d . . . . .
H68 H 0.157442 0.739598 0.414286 0.026 Uiso 1 1 calc R U . . .
C41 C 0.38040(14) 1.0105(2) 0.51215(12) 0.0216(6) Uani 1 1 d . . . . .
C31 C 0.09363(15) 0.3380(2) 0.42529(13) 0.0275(7) Uani 1 1 d . . . . .
C47 C 0.33385(14) 1.2213(2) 0.24963(13) 0.0241(6) Uani 1 1 d . . . . .
H47 H 0.341418 1.291531 0.240470 0.029 Uiso 1 1 calc R U . . .
C30 C 0.07974(14) 0.3782(2) 0.47579(12) 0.0228(6) Uani 1 1 d . . . . .
H30 H 0.043518 0.422767 0.469623 0.027 Uiso 1 1 calc R U . . .
C72 C 0.20689(14) 0.9092(2) 0.38657(13) 0.0231(6) Uani 1 1 d . . . . .
H72A H 0.217731 0.978749 0.404676 0.035 Uiso 1 1 calc R U . . .
H72B H 0.160017 0.899724 0.373327 0.035 Uiso 1 1 calc R U . . .
H72C H 0.222385 0.902362 0.351126 0.035 Uiso 1 1 calc R U . . .
C34 C 0.10319(14) 0.4065(2) 0.58843(13) 0.0225(6) Uani 1 1 d . . . . .
H34A H 0.110773 0.357042 0.622538 0.034 Uiso 1 1 calc R U . . .
H34B H 0.057997 0.428766 0.575314 0.034 Uiso 1 1 calc R U . . .
H34C H 0.131195 0.467436 0.601797 0.034 Uiso 1 1 calc R U . . .
C43 C 0.40183(13) 1.1175(2) 0.43316(12) 0.0193(5) Uani 1 1 d . . . . .
C63 C 0.41156(13) 0.6160(2) 0.42319(13) 0.0242(6) Uani 1 1 d . . . . .
H63A H 0.383252 0.677206 0.415466 0.036 Uiso 1 1 calc R U . . .
H63B H 0.419606 0.592199 0.465496 0.036 Uiso 1 1 calc R U . . .
H63C H 0.390829 0.559917 0.394767 0.036 Uiso 1 1 calc R U . . .
C36 C 0.23917(14) 0.1697(2) 0.50078(13) 0.0243(6) Uani 1 1 d . . . . .
H36A H 0.275939 0.190190 0.536077 0.036 Uiso 1 1 calc R U . . .
H36B H 0.251819 0.171302 0.463501 0.036 Uiso 1 1 calc R U . . .
H36C H 0.225507 0.098923 0.507142 0.036 Uiso 1 1 calc R U . . .
C14 C 0.18783(15) -0.2629(2) 0.60990(12) 0.0241(6) Uani 1 1 d . . . . .
H14 H 0.203057 -0.329235 0.602098 0.029 Uiso 1 1 calc R U . . .
C42 C 0.40826(14) 1.0953(2) 0.49624(12) 0.0231(6) Uani 1 1 d . . . . .
H42 H 0.432629 1.141318 0.527388 0.028 Uiso 1 1 calc R U . . .
C62 C 0.65467(14) 0.6047(2) 0.49411(13) 0.0244(6) Uani 1 1 d . . . . .
H62A H 0.688756 0.602084 0.474867 0.037 Uiso 1 1 calc R U . . .
H62B H 0.650342 0.536012 0.511174 0.037 Uiso 1 1 calc R U . . .
H62C H 0.665806 0.656731 0.527065 0.037 Uiso 1 1 calc R U . . .
C67 C 0.22652(14) 0.6606(2) 0.47887(12) 0.0227(6) Uani 1 1 d . . . . .
C25 C 0.05357(15) 0.0346(2) 0.77270(15) 0.0306(7) Uani 1 1 d . . . . .
H25A H 0.028365 -0.025467 0.751698 0.046 Uiso 1 1 calc R U . . .
H25B H 0.047531 0.043530 0.812892 0.046 Uiso 1 1 calc R U . . .
H25C H 0.099330 0.022680 0.778192 0.046 Uiso 1 1 calc R U . . .
C66 C 0.29030(15) 0.6670(2) 0.51543(12) 0.0237(6) Uani 1 1 d . . . . .
H66 H 0.307973 0.612178 0.543545 0.028 Uiso 1 1 calc R U . . .
C50 C 0.25484(13) 0.9876(2) 0.16506(12) 0.0226(6) Uani 1 1 d . . . . .
H50 H 0.227839 1.019327 0.128600 0.027 Uiso 1 1 calc R U . . .
C18 C 0.00634(14) -0.0387(2) 0.59510(15) 0.0283(7) Uani 1 1 d . . . . .
C26 C -0.01726(14) 0.4096(2) 0.76039(14) 0.0254(6) Uani 1 1 d . . . . .
H26A H 0.015532 0.461243 0.759565 0.038 Uiso 1 1 calc R U . . .
H26B H -0.014120 0.394381 0.803033 0.038 Uiso 1 1 calc R U . . .
H26C H -0.060182 0.437477 0.738723 0.038 Uiso 1 1 calc R U . . .
B2 B 0.21257(14) 0.2508(2) 0.61224(13) 0.0160(6) Uani 1 1 d . . . . .
C70 C 0.39839(15) 0.7500(2) 0.55362(13) 0.0293(7) Uani 1 1 d . . . . .
H70A H 0.424740 0.792674 0.535321 0.044 Uiso 1 1 calc R U . . .
H70B H 0.414541 0.678139 0.558492 0.044 Uiso 1 1 calc R U . . .
H70C H 0.400779 0.778591 0.593848 0.044 Uiso 1 1 calc R U . . .
B3 B 0.40989(14) 0.7427(2) 0.31473(13) 0.0145(6) Uani 1 1 d . . . . .
C27 C -0.01008(15) 0.2282(2) 0.56958(13) 0.0293(7) Uani 1 1 d . . . . .
H27A H 0.029079 0.205320 0.561192 0.044 Uiso 1 1 calc R U . . .
H27B H -0.020609 0.299694 0.554632 0.044 Uiso 1 1 calc R U . . .
H27C H -0.045869 0.181690 0.548618 0.044 Uiso 1 1 calc R U . . .
C71 C 0.18481(16) 0.5673(2) 0.48063(14) 0.0315(7) Uani 1 1 d . . . . .
H71A H 0.142447 0.591254 0.481215 0.047 Uiso 1 1 calc R U . . .
H71B H 0.205377 0.526102 0.517600 0.047 Uiso 1 1 calc R U . . .
H71C H 0.179561 0.523972 0.444205 0.047 Uiso 1 1 calc R U . . .
C35 C 0.0517(2) 0.3638(3) 0.36101(14) 0.0471(10) Uani 1 1 d . . . . .
H35A H 0.078802 0.388656 0.337076 0.071 Uiso 1 1 calc R U . . .
H35B H 0.020840 0.418300 0.362525 0.071 Uiso 1 1 calc R U . . .
H35C H 0.028327 0.301085 0.341657 0.071 Uiso 1 1 calc R U . . .
B4 B 0.34518(15) 0.9302(2) 0.46406(13) 0.0172(6) Uani 1 1 d . . . . .
B1 B 0.04893(16) 0.0397(2) 0.64040(15) 0.0227(7) Uani 1 1 d . . . . .
H1 H 0.1434(15) 0.057(2) 0.6817(14) 0.019(8) Uiso 1 1 d . . . . .
H4 H 0.3271(14) 0.917(2) 0.3752(14) 0.018(8) Uiso 1 1 d . . . . .
H3 H 0.4132(15) 0.886(2) 0.3385(14) 0.022(8) Uiso 1 1 d . . . . .
H2 H 0.1881(15) 0.098(2) 0.6023(14) 0.022(8) Uiso 1 1 d . . . . .
Br1A Br -0.08299(19) -0.0263(3) 0.57159(19) 0.0849(13) Uani 0.4 1 d . . P . .
Br1 Br -0.08544(10) -0.01952(11) 0.56074(9) 0.0298(2) Uani 0.6 1 d . . P . .
Br4 Br 0.4001(6) 0.9996(10) 0.5940(6) 0.079(4) Uani 0.1 1 d . . P . .
Br4A Br 0.37974(4) 1.00182(10) 0.59548(5) 0.02851(14) Uani 0.9 1 d . . P . .
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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3.00 0.00 2.00 0.0980
-3.00 0.00 1.00 0.1520
-3.00 0.00 -1.00 0.2110
-3.00 1.00 3.00 0.1170
-3.00 1.00 2.00 0.1520
-3.00 1.00 1.00 0.1820
-3.00 1.00 0.00 0.1990
-3.00 1.00 -2.00 0.2170
-3.00 3.00 2.00 0.2340
-3.00 -2.00 -3.00 0.2580
-3.00 -2.00 2.00 0.1910
-3.00 -1.00 -1.00 0.2400
-3.00 -1.00 0.00 0.2190
-2.00 1.00 3.00 0.1320
-2.00 1.00 1.00 0.1920
-2.00 -3.00 -2.00 0.2640
-2.00 -3.00 -1.00 0.2570
-2.00 0.00 -3.00 0.2090
-2.00 -1.00 3.00 0.1080
-1.00 0.00 1.00 0.0540
-1.00 0.00 0.00 0.1920
-1.00 -2.00 -3.00 0.2610
-1.00 2.00 -3.00 0.2600
-1.00 -3.00 3.00 0.1630
0.00 1.00 3.00 0.1350
0.00 -1.00 -2.00 0.2430
0.00 1.00 0.00 0.2770
0.00 3.00 -2.00 0.2780
1.00 0.00 -3.00 0.1380
1.00 0.00 -1.00 0.0250
1.00 -1.00 -3.00 0.1960
1.00 -1.00 -2.00 0.1950
1.00 -3.00 -1.00 0.1980
1.00 -2.00 2.00 0.1660
1.00 -2.00 3.00 0.1600
2.00 -1.00 -2.00 0.1300
2.00 -1.00 0.00 0.1330
2.00 0.00 3.00 0.1000
2.00 1.00 2.00 0.1260
3.00 0.00 -2.00 0.0330
3.00 -1.00 -1.00 0.1090
3.00 -2.00 -2.00 0.1550
3.00 2.00 3.00 0.1430
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
C4 N2 B2 126.4(2) . . ?
C4 N2 H2 114.3(19) . . ?
B2 N2 H2 118.8(19) . . ?
C40 N4 B4 127.1(2) . . ?
C40 N4 H4 115(2) . . ?
B4 N4 H4 117(2) . . ?
C37 N3 B3 126.5(2) . . ?
C37 N3 H3 115(2) . . ?
B3 N3 H3 117(2) . . ?
C1 N1 B1 126.9(2) . . ?
C1 N1 H1 114.6(19) . . ?
B1 N1 H1 118.4(19) . . ?
C60 C55 B3 121.2(2) . . ?
C56 C55 C60 118.8(2) . . ?
C56 C55 B3 119.9(2) . . ?
C55 C60 C63 119.7(2) . . ?
C59 C60 C55 119.8(2) . . ?
C59 C60 C63 120.5(2) . . ?
C6 C5 Br2 117.00(19) . . ?
C6 C5 B2 121.0(2) . . ?
B2 C5 Br2 121.79(19) . . ?
C53 C54 Br3 118.90(19) . . ?
C53 C54 B3 120.9(2) . . ?
B3 C54 Br3 120.04(19) . . ?
N3 C37 C38 121.9(2) . . ?
N3 C37 C52 117.1(2) . . ?
C52 C37 C38 120.7(2) . . ?
C5 C6 H6 119.2 . . ?
C5 C6 C7 121.6(2) . . ?
C7 C6 H6 119.2 . . ?
C37 C38 C39 125.1(2) . . ?
C49 C38 C37 116.8(2) . . ?
C49 C38 C39 117.8(2) . . ?
C55 C56 C61 121.1(2) . . ?
C57 C56 C55 120.1(2) . . ?
C57 C56 C61 118.8(2) . . ?
C33 C28 B2 119.6(2) . . ?
C29 C28 C33 118.1(2) . . ?
C29 C28 B2 122.2(2) . . ?
C4 C7 C6 120.7(2) . . ?
C4 C7 C8 119.3(2) . . ?
C8 C7 C6 119.4(2) . . ?
C37 C52 C53 120.9(2) . . ?
C37 C52 C51 119.1(2) . . ?
C51 C52 C53 119.8(2) . . ?
C57 C58 C59 117.9(2) . . ?
C57 C58 C62 120.6(2) . . ?
C59 C58 C62 121.4(2) . . ?
C54 C53 C52 121.1(2) . . ?
C54 C53 H53 119.4 . . ?
C52 C53 H53 119.4 . . ?
C3 C10 C11 119.5(3) . . ?
C9 C10 C11 119.9(2) . . ?
C9 C10 C3 120.5(2) . . ?
C64 C65 C70 122.0(2) . . ?
C66 C65 C64 119.9(3) . . ?
C66 C65 C70 118.1(2) . . ?
C56 C57 H57 119.3 . . ?
C58 C57 C56 121.4(2) . . ?
C58 C57 H57 119.3 . . ?
N2 C4 C7 117.3(2) . . ?
N2 C4 C3 121.8(2) . . ?
C7 C4 C3 120.4(2) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.2(3) . . ?
C9 C8 H8 119.9 . . ?
C60 C59 C58 121.9(2) . . ?
C60 C59 H59 119.1 . . ?
C58 C59 H59 119.1 . . ?
C24 C19 C20 118.3(2) . . ?
C24 C19 B1 120.4(2) . . ?
C20 C19 B1 121.3(2) . . ?
N4 C40 C39 122.0(2) . . ?
N4 C40 C43 116.9(2) . . ?
C43 C40 C39 120.6(2) . . ?
C28 C33 C36 121.7(2) . . ?
C32 C33 C28 119.9(3) . . ?
C32 C33 C36 118.5(2) . . ?
C13 C2 C1 117.1(2) . . ?
C13 C2 C3 117.5(2) . . ?
C1 C2 C3 125.0(2) . . ?
C19 C24 C27 120.3(2) . . ?
C23 C24 C19 120.4(3) . . ?
C23 C24 C27 119.4(3) . . ?
C2 C13 C12 119.8(3) . . ?
C14 C13 C2 120.3(3) . . ?
C14 C13 C12 119.7(2) . . ?
C40 C39 C38 125.1(2) . . ?
C46 C39 C38 117.5(2) . . ?
C46 C39 C40 117.1(2) . . ?
C38 C49 C48 119.6(3) . . ?
C50 C49 C38 120.2(2) . . ?
C50 C49 C48 120.0(2) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.8(3) . . ?
C12 C11 H11 119.6 . . ?
N1 C1 C2 122.4(2) . . ?
N1 C1 C16 116.7(2) . . ?
C16 C1 C2 120.6(2) . . ?
C28 C29 C34 120.9(2) . . ?
C30 C29 C28 120.4(2) . . ?
C30 C29 C34 118.7(2) . . ?
C23 C22 C26 119.9(2) . . ?
C21 C22 C23 118.2(2) . . ?
C21 C22 C26 121.8(3) . . ?
C1 C16 C15 118.9(3) . . ?
C1 C16 C17 120.9(2) . . ?
C15 C16 C17 120.1(3) . . ?
C65 C64 C69 117.8(2) . . ?
C65 C64 B4 123.1(2) . . ?
C69 C64 B4 119.1(2) . . ?
C56 C61 H61A 109.5 . . ?
C56 C61 H61B 109.5 . . ?
C56 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C10 C3 C4 116.3(2) . . ?
C10 C3 C2 118.2(2) . . ?
C4 C3 C2 125.2(2) . . ?
C46 C45 H45 119.5 . . ?
C44 C45 H45 119.5 . . ?
C44 C45 C46 120.9(2) . . ?
C52 C51 H51 119.9 . . ?
C50 C51 C52 120.2(3) . . ?
C50 C51 H51 119.9 . . ?
C24 C23 C22 121.5(3) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C13 C12 H12 119.6 . . ?
C11 C12 C13 120.9(3) . . ?
C11 C12 H12 119.6 . . ?
C64 C69 C72 122.5(2) . . ?
C68 C69 C64 120.2(2) . . ?
C68 C69 C72 117.3(2) . . ?
C19 C20 C25 121.0(3) . . ?
C21 C20 C19 120.0(2) . . ?
C21 C20 C25 118.9(3) . . ?
C22 C21 C20 121.5(3) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C39 C46 C47 119.8(3) . . ?
C45 C46 C39 120.0(2) . . ?
C45 C46 C47 120.1(2) . . ?
C49 C48 H48 119.5 . . ?
C47 C48 C49 121.0(3) . . ?
C47 C48 H48 119.5 . . ?
C16 C15 H15 119.6 . . ?
C14 C15 C16 120.8(3) . . ?
C14 C15 H15 119.6 . . ?
C16 C17 H17 119.2 . . ?
C18 C17 C16 121.6(3) . . ?
C18 C17 H17 119.2 . . ?
C45 C44 H44 119.7 . . ?
C45 C44 C43 120.6(3) . . ?
C43 C44 H44 119.7 . . ?
C33 C32 H32 119.1 . . ?
C31 C32 C33 121.8(3) . . ?
C31 C32 H32 119.1 . . ?
C10 C9 H9 119.6 . . ?
C8 C9 C10 120.9(2) . . ?
C8 C9 H9 119.6 . . ?
C69 C68 H68 119.1 . . ?
C67 C68 C69 121.9(3) . . ?
C67 C68 H68 119.1 . . ?
C42 C41 B4 120.9(2) . . ?
C42 C41 Br4 111.5(4) . . ?
C42 C41 Br4A 117.5(2) . . ?
B4 C41 Br4 127.2(5) . . ?
B4 C41 Br4A 121.4(2) . . ?
Br4 C41 Br4A 13.6(4) . . ?
C32 C31 C30 118.5(3) . . ?
C32 C31 C35 120.7(3) . . ?
C30 C31 C35 120.8(3) . . ?
C46 C47 H47 119.5 . . ?
C48 C47 C46 120.9(3) . . ?
C48 C47 H47 119.5 . . ?
C29 C30 H30 119.4 . . ?
C31 C30 C29 121.2(3) . . ?
C31 C30 H30 119.4 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C40 C43 C44 118.9(2) . . ?
C40 C43 C42 120.7(2) . . ?
C44 C43 C42 119.9(2) . . ?
C60 C63 H63A 109.5 . . ?
C60 C63 H63B 109.5 . . ?
C60 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.8(2) . . ?
C15 C14 H14 119.6 . . ?
C41 C42 C43 121.5(2) . . ?
C41 C42 H42 119.3 . . ?
C43 C42 H42 119.3 . . ?
C58 C62 H62A 109.5 . . ?
C58 C62 H62B 109.5 . . ?
C58 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C68 C67 C66 118.0(3) . . ?
C68 C67 C71 119.9(3) . . ?
C66 C67 C71 122.1(3) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C65 C66 H66 118.9 . . ?
C67 C66 C65 122.2(3) . . ?
C67 C66 H66 118.9 . . ?
C49 C50 H50 119.5 . . ?
C51 C50 C49 121.0(2) . . ?
C51 C50 H50 119.5 . . ?
C17 C18 B1 120.9(3) . . ?
C17 C18 Br1A 118.6(2) . . ?
C17 C18 Br1 117.4(2) . . ?
B1 C18 Br1A 119.9(2) . . ?
B1 C18 Br1 121.7(2) . . ?
Br1A C18 Br1 7.42(18) . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N2 B2 C5 112.5(2) . . ?
N2 B2 C28 119.0(2) . . ?
C5 B2 C28 128.3(2) . . ?
C65 C70 H70A 109.5 . . ?
C65 C70 H70B 109.5 . . ?
C65 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N3 B3 C55 120.7(2) . . ?
N3 B3 C54 112.9(2) . . ?
C54 B3 C55 126.4(2) . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C67 C71 H71A 109.5 . . ?
C67 C71 H71B 109.5 . . ?
C67 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C31 C35 H35A 109.5 . . ?
C31 C35 H35B 109.5 . . ?
C31 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N4 B4 C64 118.1(2) . . ?
N4 B4 C41 112.4(2) . . ?
C41 B4 C64 129.3(2) . . ?
N1 B1 C19 120.1(3) . . ?
N1 B1 C18 112.5(2) . . ?
C18 B1 C19 127.3(3) . . ?
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
Br2 C5 1.910(2) . ?
Br3 C54 1.901(2) . ?
N2 C4 1.393(3) . ?
N2 B2 1.425(4) . ?
N2 H2 0.91(3) . ?
N4 C40 1.382(3) . ?
N4 B4 1.431(4) . ?
N4 H4 0.83(3) . ?
N3 C37 1.391(3) . ?
N3 B3 1.418(4) . ?
N3 H3 0.79(3) . ?
N1 C1 1.394(3) . ?
N1 B1 1.421(4) . ?
N1 H1 0.88(3) . ?
C55 C60 1.403(3) . ?
C55 C56 1.401(4) . ?
C55 B3 1.570(4) . ?
C60 C59 1.389(4) . ?
C60 C63 1.509(4) . ?
C5 C6 1.351(4) . ?
C5 B2 1.527(4) . ?
C54 C53 1.348(4) . ?
C54 B3 1.532(4) . ?
C37 C38 1.425(3) . ?
C37 C52 1.407(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.427(4) . ?
C38 C39 1.470(4) . ?
C38 C49 1.417(3) . ?
C56 C57 1.397(4) . ?
C56 C61 1.508(3) . ?
C28 C33 1.415(4) . ?
C28 C29 1.408(4) . ?
C28 B2 1.577(4) . ?
C7 C4 1.405(4) . ?
C7 C8 1.422(4) . ?
C52 C53 1.438(4) . ?
C52 C51 1.421(4) . ?
C58 C57 1.389(4) . ?
C58 C59 1.393(4) . ?
C58 C62 1.509(4) . ?
C53 H53 0.9500 . ?
C10 C11 1.426(4) . ?
C10 C3 1.418(4) . ?
C10 C9 1.414(4) . ?
C65 C64 1.410(4) . ?
C65 C66 1.389(4) . ?
C65 C70 1.508(4) . ?
C57 H57 0.9500 . ?
C4 C3 1.438(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.355(4) . ?
C59 H59 0.9500 . ?
C19 C24 1.408(4) . ?
C19 C20 1.411(4) . ?
C19 B1 1.571(4) . ?
C40 C39 1.435(3) . ?
C40 C43 1.409(4) . ?
C33 C32 1.392(4) . ?
C33 C36 1.503(4) . ?
C2 C13 1.418(3) . ?
C2 C1 1.426(4) . ?
C2 C3 1.459(4) . ?
C24 C23 1.387(4) . ?
C24 C27 1.514(4) . ?
C13 C12 1.429(4) . ?
C13 C14 1.413(4) . ?
C39 C46 1.416(4) . ?
C49 C48 1.427(4) . ?
C49 C50 1.415(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.348(4) . ?
C1 C16 1.411(4) . ?
C29 C30 1.395(4) . ?
C29 C34 1.511(4) . ?
C22 C23 1.393(4) . ?
C22 C21 1.392(4) . ?
C22 C26 1.503(4) . ?
C16 C15 1.418(4) . ?
C16 C17 1.429(4) . ?
C64 C69 1.418(4) . ?
C64 B4 1.569(4) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C45 H45 0.9500 . ?
C45 C46 1.415(4) . ?
C45 C44 1.356(4) . ?
C51 H51 0.9500 . ?
C51 C50 1.354(4) . ?
C23 H23 0.9500 . ?
C12 H12 0.9500 . ?
C69 C68 1.386(4) . ?
C69 C72 1.516(4) . ?
C20 C21 1.393(4) . ?
C20 C25 1.512(4) . ?
C21 H21 0.9500 . ?
C46 C47 1.431(4) . ?
C48 H48 0.9500 . ?
C48 C47 1.341(4) . ?
C15 H15 0.9500 . ?
C15 C14 1.353(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.347(4) . ?
C44 H44 0.9500 . ?
C44 C43 1.418(4) . ?
C32 H32 0.9500 . ?
C32 C31 1.385(4) . ?
C9 H9 0.9500 . ?
C68 H68 0.9500 . ?
C68 C67 1.383(4) . ?
C41 C42 1.351(4) . ?
C41 B4 1.527(4) . ?
C41 Br4 1.797(12) . ?
C41 Br4A 1.923(3) . ?
C31 C30 1.388(4) . ?
C31 C35 1.508(4) . ?
C47 H47 0.9500 . ?
C30 H30 0.9500 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C43 C42 1.440(4) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C14 H14 0.9500 . ?
C42 H42 0.9500 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C67 C66 1.384(4) . ?
C67 C71 1.512(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C66 H66 0.9500 . ?
C50 H50 0.9500 . ?
C18 B1 1.531(4) . ?
C18 Br1A 1.861(5) . ?
C18 Br1 1.926(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
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
Br2 C5 C6 C7 -174.39(19) . . . . ?
Br2 C5 B2 N2 179.91(18) . . . . ?
Br2 C5 B2 C28 5.0(4) . . . . ?
Br3 C54 C53 C52 -177.07(19) . . . . ?
Br3 C54 B3 N3 -177.91(18) . . . . ?
Br3 C54 B3 C55 5.4(4) . . . . ?
N2 C4 C3 C10 156.3(2) . . . . ?
N2 C4 C3 C2 -17.2(4) . . . . ?
N4 C40 C39 C38 -12.2(4) . . . . ?
N4 C40 C39 C46 160.8(2) . . . . ?
N4 C40 C43 C44 -172.8(2) . . . . ?
N4 C40 C43 C42 -0.9(4) . . . . ?
N3 C37 C38 C39 -15.2(4) . . . . ?
N3 C37 C38 C49 158.0(2) . . . . ?
N3 C37 C52 C53 5.9(4) . . . . ?
N3 C37 C52 C51 -168.4(2) . . . . ?
N1 C1 C16 C15 -171.3(2) . . . . ?
N1 C1 C16 C17 5.7(4) . . . . ?
C55 C60 C59 C58 -1.2(4) . . . . ?
C55 C56 C57 C58 -0.1(4) . . . . ?
C60 C55 C56 C57 -2.5(3) . . . . ?
C60 C55 C56 C61 175.6(2) . . . . ?
C60 C55 B3 N3 104.2(3) . . . . ?
C60 C55 B3 C54 -79.4(3) . . . . ?
C5 C6 C7 C4 -5.1(4) . . . . ?
C5 C6 C7 C8 166.3(2) . . . . ?
C37 N3 B3 C55 171.0(2) . . . . ?
C37 N3 B3 C54 -5.8(4) . . . . ?
C37 C38 C39 C40 -34.9(4) . . . . ?
C37 C38 C39 C46 152.1(2) . . . . ?
C37 C38 C49 C48 -159.8(2) . . . . ?
C37 C38 C49 C50 15.1(4) . . . . ?
C37 C52 C53 C54 -5.2(4) . . . . ?
C37 C52 C51 C50 5.6(4) . . . . ?
C6 C5 B2 N2 5.7(4) . . . . ?
C6 C5 B2 C28 -169.3(3) . . . . ?
C6 C7 C4 N2 3.6(4) . . . . ?
C6 C7 C4 C3 176.3(2) . . . . ?
C6 C7 C8 C9 -164.3(2) . . . . ?
C38 C37 C52 C53 179.6(2) . . . . ?
C38 C37 C52 C51 5.4(4) . . . . ?
C38 C39 C46 C45 -171.5(2) . . . . ?
C38 C39 C46 C47 12.7(4) . . . . ?
C38 C49 C48 C47 2.3(4) . . . . ?
C38 C49 C50 C51 -4.7(4) . . . . ?
C56 C55 C60 C59 3.1(4) . . . . ?
C56 C55 C60 C63 -176.2(2) . . . . ?
C56 C55 B3 N3 -78.7(3) . . . . ?
C56 C55 B3 C54 97.7(3) . . . . ?
C28 C33 C32 C31 -2.6(4) . . . . ?
C28 C29 C30 C31 -2.9(4) . . . . ?
C7 C4 C3 C10 -16.1(3) . . . . ?
C7 C4 C3 C2 170.4(2) . . . . ?
C7 C8 C9 C10 -7.6(4) . . . . ?
C52 C37 C38 C39 171.4(2) . . . . ?
C52 C37 C38 C49 -15.5(4) . . . . ?
C52 C51 C50 C49 -6.0(4) . . . . ?
C53 C54 B3 N3 6.4(4) . . . . ?
C53 C54 B3 C55 -170.2(2) . . . . ?
C53 C52 C51 C50 -168.7(3) . . . . ?
C10 C11 C12 C13 -11.7(4) . . . . ?
C65 C64 C69 C68 0.1(4) . . . . ?
C65 C64 C69 C72 -178.3(2) . . . . ?
C65 C64 B4 N4 127.0(3) . . . . ?
C65 C64 B4 C41 -59.4(4) . . . . ?
C57 C58 C59 C60 -1.4(4) . . . . ?
C4 N2 B2 C5 -7.4(4) . . . . ?
C4 N2 B2 C28 168.0(2) . . . . ?
C4 C7 C8 C9 7.3(4) . . . . ?
C8 C7 C4 N2 -167.8(2) . . . . ?
C8 C7 C4 C3 4.9(4) . . . . ?
C59 C58 C57 C56 2.0(4) . . . . ?
C19 C24 C23 C22 -1.0(4) . . . . ?
C19 C20 C21 C22 -0.4(4) . . . . ?
C40 N4 B4 C64 167.9(2) . . . . ?
C40 N4 B4 C41 -6.8(4) . . . . ?
C40 C39 C46 C45 15.0(4) . . . . ?
C40 C39 C46 C47 -160.8(2) . . . . ?
C40 C43 C42 C41 -4.7(4) . . . . ?
C33 C28 C29 C30 3.2(4) . . . . ?
C33 C28 C29 C34 -175.4(2) . . . . ?
C33 C28 B2 N2 -63.0(3) . . . . ?
C33 C28 B2 C5 111.6(3) . . . . ?
C33 C32 C31 C30 3.0(4) . . . . ?
C33 C32 C31 C35 -176.8(3) . . . . ?
C2 C13 C12 C11 4.1(4) . . . . ?
C2 C13 C14 C15 -5.5(4) . . . . ?
C2 C1 C16 C15 3.7(4) . . . . ?
C2 C1 C16 C17 -179.3(2) . . . . ?
C24 C19 C20 C21 -3.6(4) . . . . ?
C24 C19 C20 C25 175.7(2) . . . . ?
C24 C19 B1 N1 109.1(3) . . . . ?
C24 C19 B1 C18 -73.7(4) . . . . ?
C13 C2 C1 N1 162.0(2) . . . . ?
C13 C2 C1 C16 -12.6(4) . . . . ?
C13 C2 C3 C10 -20.8(3) . . . . ?
C13 C2 C3 C4 152.6(2) . . . . ?
C39 C38 C49 C48 13.9(4) . . . . ?
C39 C38 C49 C50 -171.2(2) . . . . ?
C39 C40 C43 C44 -0.1(4) . . . . ?
C39 C40 C43 C42 171.8(2) . . . . ?
C39 C46 C47 C48 3.4(4) . . . . ?
C49 C38 C39 C40 152.0(2) . . . . ?
C49 C38 C39 C46 -21.0(3) . . . . ?
C49 C48 C47 C46 -11.2(4) . . . . ?
C11 C10 C3 C4 -160.1(2) . . . . ?
C11 C10 C3 C2 13.9(3) . . . . ?
C11 C10 C9 C8 171.6(2) . . . . ?
C1 N1 B1 C19 173.8(2) . . . . ?
C1 N1 B1 C18 -3.7(4) . . . . ?
C1 C2 C13 C12 -160.8(2) . . . . ?
C1 C2 C13 C14 13.6(4) . . . . ?
C1 C2 C3 C10 151.4(2) . . . . ?
C1 C2 C3 C4 -35.1(4) . . . . ?
C1 C16 C15 C14 4.9(4) . . . . ?
C1 C16 C17 C18 -2.7(4) . . . . ?
C29 C28 C33 C32 -0.5(4) . . . . ?
C29 C28 C33 C36 180.0(2) . . . . ?
C29 C28 B2 N2 117.0(3) . . . . ?
C29 C28 B2 C5 -68.4(4) . . . . ?
C16 C15 C14 C13 -4.0(4) . . . . ?
C16 C17 C18 B1 -3.9(5) . . . . ?
C16 C17 C18 Br1A -174.9(3) . . . . ?
C16 C17 C18 Br1 176.8(2) . . . . ?
C64 C65 C66 C67 0.0(4) . . . . ?
C64 C69 C68 C67 -1.2(4) . . . . ?
C61 C56 C57 C58 -178.2(2) . . . . ?
C3 C10 C11 C12 2.5(4) . . . . ?
C3 C10 C9 C8 -4.4(4) . . . . ?
C3 C2 C13 C12 12.1(4) . . . . ?
C3 C2 C13 C14 -173.6(2) . . . . ?
C3 C2 C1 N1 -10.3(4) . . . . ?
C3 C2 C1 C16 175.1(2) . . . . ?
C45 C46 C47 C48 -172.4(3) . . . . ?
C45 C44 C43 C40 8.8(4) . . . . ?
C45 C44 C43 C42 -163.1(3) . . . . ?
C51 C52 C53 C54 169.0(2) . . . . ?
C23 C22 C21 C20 3.6(4) . . . . ?
C12 C13 C14 C15 168.8(3) . . . . ?
C69 C64 B4 N4 -52.6(3) . . . . ?
C69 C64 B4 C41 121.0(3) . . . . ?
C69 C68 C67 C66 1.6(4) . . . . ?
C69 C68 C67 C71 -177.2(2) . . . . ?
C20 C19 C24 C23 4.3(4) . . . . ?
C20 C19 C24 C27 -175.3(2) . . . . ?
C20 C19 B1 N1 -70.2(4) . . . . ?
C20 C19 B1 C18 106.9(4) . . . . ?
C21 C22 C23 C24 -2.9(4) . . . . ?
C46 C45 C44 C43 -5.4(4) . . . . ?
C48 C49 C50 C51 170.2(3) . . . . ?
C15 C16 C17 C18 174.2(3) . . . . ?
C17 C16 C15 C14 -172.1(3) . . . . ?
C17 C18 B1 N1 6.8(4) . . . . ?
C17 C18 B1 C19 -170.6(3) . . . . ?
C44 C45 C46 C39 -6.9(4) . . . . ?
C44 C45 C46 C47 169.0(3) . . . . ?
C44 C43 C42 C41 167.1(3) . . . . ?
C32 C31 C30 C29 -0.2(4) . . . . ?
C9 C10 C11 C12 -173.6(3) . . . . ?
C9 C10 C3 C4 15.9(3) . . . . ?
C9 C10 C3 C2 -170.1(2) . . . . ?
C68 C67 C66 C65 -1.0(4) . . . . ?
C72 C69 C68 C67 177.3(2) . . . . ?
C34 C29 C30 C31 175.7(2) . . . . ?
C43 C40 C39 C38 175.5(2) . . . . ?
C43 C40 C39 C46 -11.5(4) . . . . ?
C63 C60 C59 C58 178.1(2) . . . . ?
C36 C33 C32 C31 176.9(3) . . . . ?
C14 C13 C12 C11 -170.2(3) . . . . ?
C42 C41 B4 N4 0.6(4) . . . . ?
C42 C41 B4 C64 -173.3(3) . . . . ?
C62 C58 C57 C56 -175.1(2) . . . . ?
C62 C58 C59 C60 175.8(2) . . . . ?
C25 C20 C21 C22 -179.7(2) . . . . ?
C66 C65 C64 C69 0.5(4) . . . . ?
C66 C65 C64 B4 -179.1(2) . . . . ?
C50 C49 C48 C47 -172.7(3) . . . . ?
C26 C22 C23 C24 173.7(2) . . . . ?
C26 C22 C21 C20 -172.9(2) . . . . ?
B2 N2 C4 C7 3.1(4) . . . . ?
B2 N2 C4 C3 -169.5(2) . . . . ?
B2 C5 C6 C7 0.1(4) . . . . ?
B2 C28 C33 C32 179.5(2) . . . . ?
B2 C28 C33 C36 -0.1(4) . . . . ?
B2 C28 C29 C30 -176.8(2) . . . . ?
B2 C28 C29 C34 4.6(4) . . . . ?
C70 C65 C64 C69 179.7(2) . . . . ?
C70 C65 C64 B4 0.0(4) . . . . ?
C70 C65 C66 C67 -179.2(3) . . . . ?
B3 N3 C37 C38 -173.7(2) . . . . ?
B3 N3 C37 C52 0.0(4) . . . . ?
B3 C55 C60 C59 -179.8(2) . . . . ?
B3 C55 C60 C63 0.9(4) . . . . ?
B3 C55 C56 C57 -179.6(2) . . . . ?
B3 C55 C56 C61 -1.6(3) . . . . ?
B3 C54 C53 C52 -1.4(4) . . . . ?
C27 C24 C23 C22 178.5(3) . . . . ?
C71 C67 C66 C65 177.8(3) . . . . ?
C35 C31 C30 C29 179.6(3) . . . . ?
B4 N4 C40 C39 -165.6(3) . . . . ?
B4 N4 C40 C43 7.0(4) . . . . ?
B4 C64 C69 C68 179.7(2) . . . . ?
B4 C64 C69 C72 1.3(4) . . . . ?
B4 C41 C42 C43 4.7(4) . . . . ?
B1 N1 C1 C2 -177.1(3) . . . . ?
B1 N1 C1 C16 -2.2(4) . . . . ?
B1 C19 C24 C23 -175.1(2) . . . . ?
B1 C19 C24 C27 5.3(4) . . . . ?
B1 C19 C20 C21 175.8(2) . . . . ?
B1 C19 C20 C25 -4.9(4) . . . . ?
Br1A C18 B1 N1 177.7(3) . . . . ?
Br1A C18 B1 C19 0.4(5) . . . . ?
Br1 C18 B1 N1 -173.9(2) . . . . ?
Br1 C18 B1 C19 8.7(4) . . . . ?
Br4 C41 C42 C43 177.0(5) . . . . ?
Br4 C41 B4 N4 -170.4(5) . . . . ?
Br4 C41 B4 C64 15.6(7) . . . . ?
Br4A C41 C42 C43 -169.5(2) . . . . ?
Br4A C41 B4 N4 174.61(19) . . . . ?
Br4A C41 B4 C64 0.7(4) . . . . ?
