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#$Date: 2025-04-05 05:01:37 +0300 (Sat, 05 Apr 2025) $
#$Revision: 298748 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/37/1573794.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_1573794
loop_
_publ_author_name
'Cadart, Timothée'
'Feriancová, Lucia'
'Henke, Petr'
'Gyepes, Robert'
'Císařová, Ivana'
'Kalíková, Květa'
'Kotora, Martin'
_publ_section_title
;
 Synthesis of highly fluorescent helical quinolizinium salts by a
 Rh-catalyzed cyclotrimerization/C-H activation sequence.
;
_journal_issue                   24
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4662
_journal_page_last               4665
_journal_paper_doi               10.1039/d4cc06512c
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C40 H27.98 B Br0.02 N,C40 H27.95 B Br0.05 N'
_chemical_formula_sum            'C80 H55.93 B2 Br0.07 N2 O0'
_chemical_formula_weight         1072.17
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-07-24 deposited with the CCDC.	2025-01-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.408(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.5585(7)
_cell_length_b                   9.9428(3)
_cell_length_c                   24.0807(7)
_cell_measurement_reflns_used    9889
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      66.7084
_cell_measurement_theta_min      3.4596
_cell_volume                     6117.6(3)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.16'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTONIII CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Helios Cu  multilayer optic'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1591
_diffrn_reflns_av_unetI/netI     0.1031
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            65917
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        66.844
_diffrn_reflns_theta_max         66.844
_diffrn_reflns_theta_min         1.729
_diffrn_source                   'I\mS  micro-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.552
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_description       bar
_exptl_crystal_F_000             2249
_exptl_crystal_size_max          0.429
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.038
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     781
_refine_ls_number_reflns         10814
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1064
_refine_ls_R_factor_gt           0.0582
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0619P)²+0.0327P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1224
_refine_ls_wR_factor_ref         0.1413
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6707
_reflns_number_total             10814
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc06512c2.cif
_cod_data_source_block           cu_lf38_2a_kotora_sq
_cod_depositor_comments
'Adding full bibliography for 1573791--1573795.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1573794
_shelx_shelxl_version_number     2019/3
_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.
;
_shelx_estimated_absorpt_t_min   0.798
_shelx_estimated_absorpt_t_max   0.979
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Br1A Br 0.9161(6) 0.4664(14) 0.6004(5) 0.028(6) Uani 0.0180(11) 1 d . U P A 2
B1A B 0.91073(12) 0.9799(3) 0.26746(10) 0.0255(7) Uani 1 1 d . . . . .
N1A N 0.90150(8) 0.8195(2) 0.26070(7) 0.0242(5) Uani 1 1 d . . . . .
C1A C 0.94446(9) 0.5545(2) 0.39507(9) 0.0242(6) Uani 1 1 d . . . . .
H1A H 0.945442 0.613240 0.363992 0.029 Uiso 1 1 calc R U . . .
C2A C 0.96595(10) 0.4284(3) 0.39135(10) 0.0287(6) Uani 1 1 d . . . . .
H2A H 0.981231 0.400567 0.357656 0.034 Uiso 1 1 calc R U . . .
C3A C 0.96558(10) 0.3400(3) 0.43683(10) 0.0302(6) Uani 1 1 d . . . . .
H3A H 0.979047 0.251403 0.433335 0.036 Uiso 1 1 calc R U . . .
C4A C 0.94585(10) 0.3817(3) 0.48603(10) 0.0293(6) Uani 1 1 d . . . . .
H4A H 0.946672 0.322255 0.516936 0.035 Uiso 1 1 calc R U . . .
C5A C 0.92417(9) 0.5116(2) 0.49194(9) 0.0245(6) Uani 1 1 d . . . . .
C6A C 0.90782(10) 0.5584(3) 0.54448(9) 0.0267(6) Uani 1 1 d . . . . .
H6A H 0.909563 0.499598 0.575571 0.032 Uiso 0.9820(11) 1 calc R U P A 1
C7A C 0.88967(9) 0.6863(3) 0.55110(9) 0.0268(6) Uani 1 1 d . . . . .
H7A H 0.880732 0.718111 0.586833 0.032 Uiso 1 1 calc R U . . .
C8A C 0.88435(9) 0.7706(2) 0.50426(8) 0.0228(5) Uani 1 1 d . . . . .
C9A C 0.89652(9) 0.7269(2) 0.45125(8) 0.0213(5) Uani 1 1 d . . . . .
C10A C 0.92094(9) 0.5984(2) 0.44431(9) 0.0227(5) Uani 1 1 d . . . . .
C11A C 0.86811(9) 0.9159(2) 0.50430(8) 0.0233(5) Uani 1 1 d . . . . .
C12A C 0.87610(9) 0.9541(2) 0.44383(8) 0.0220(5) Uani 1 1 d . . . . .
C13A C 0.87570(9) 1.0821(2) 0.42130(9) 0.0248(6) Uani 1 1 d . . . . .
H13A H 0.867132 1.157571 0.443477 0.030 Uiso 1 1 calc R U . . .
C14A C 0.88799(9) 1.0989(3) 0.36581(9) 0.0262(6) Uani 1 1 d . . . . .
H14A H 0.892318 1.187021 0.351380 0.031 Uiso 1 1 calc R U . . .
C15A C 0.89402(9) 0.9885(2) 0.33120(9) 0.0232(5) Uani 1 1 d . . . . .
C16A C 0.88779(9) 0.8575(2) 0.35360(8) 0.0204(5) Uani 1 1 d . . . . .
C17A C 0.88617(9) 0.8394(2) 0.41188(8) 0.0189(5) Uani 1 1 d . . . . .
C18A C 0.88382(9) 0.7617(2) 0.30711(8) 0.0223(5) Uani 1 1 d . . . . .
C19A C 0.90413(10) 0.7496(3) 0.21203(9) 0.0293(6) Uani 1 1 d . . . . .
H19A H 0.918191 0.792065 0.180358 0.035 Uiso 1 1 calc R U . . .
C20A C 0.88713(10) 0.6213(3) 0.20804(9) 0.0308(6) Uani 1 1 d . . . . .
H20A H 0.891597 0.572221 0.174626 0.037 Uiso 1 1 calc R U . . .
C21A C 0.86257(10) 0.5596(3) 0.25380(9) 0.0269(6) Uani 1 1 d . . . . .
C22A C 0.83994(11) 0.4306(3) 0.25073(10) 0.0328(6) Uani 1 1 d . . . . .
H22A H 0.843071 0.379166 0.217720 0.039 Uiso 1 1 calc R U . . .
C23A C 0.81364(10) 0.3782(3) 0.29424(10) 0.0347(6) Uani 1 1 d . . . . .
H23A H 0.799613 0.289839 0.291878 0.042 Uiso 1 1 calc R U . . .
C24A C 0.80727(10) 0.4551(3) 0.34272(10) 0.0317(6) Uani 1 1 d . . . . .
H24A H 0.787180 0.420116 0.372095 0.038 Uiso 1 1 calc R U . . .
C25A C 0.82956(9) 0.5789(3) 0.34797(9) 0.0258(6) Uani 1 1 d . . . . .
H25A H 0.825347 0.629150 0.381115 0.031 Uiso 1 1 calc R U . . .
C26A C 0.85899(9) 0.6331(2) 0.30423(8) 0.0235(5) Uani 1 1 d . . . . .
C27A C 0.81151(9) 0.9433(2) 0.52052(8) 0.0235(6) Uani 1 1 d . . . . .
C28A C 0.76637(10) 0.8788(3) 0.50293(9) 0.0283(6) Uani 1 1 d . . . . .
H28A H 0.767882 0.804227 0.478352 0.034 Uiso 1 1 calc R U . . .
C29A C 0.71861(10) 0.9246(3) 0.52171(9) 0.0327(6) Uani 1 1 d . . . . .
H29A H 0.687161 0.881437 0.509657 0.039 Uiso 1 1 calc R U . . .
C30A C 0.71649(11) 1.0329(3) 0.55798(10) 0.0349(7) Uani 1 1 d . . . . .
H30A H 0.683531 1.064098 0.570070 0.042 Uiso 1 1 calc R U . . .
C31A C 0.76205(10) 1.0962(3) 0.57676(9) 0.0298(6) Uani 1 1 d . . . . .
H31A H 0.760436 1.169808 0.601792 0.036 Uiso 1 1 calc R U . . .
C32A C 0.80978(9) 1.0505(2) 0.55856(8) 0.0235(6) Uani 1 1 d . . . . .
C33A C 0.86356(9) 1.0894(2) 0.57340(8) 0.0226(5) Uani 1 1 d . . . . .
C34A C 0.88305(10) 1.1857(2) 0.61127(8) 0.0274(6) Uani 1 1 d . . . . .
H34A H 0.860047 1.245583 0.629383 0.033 Uiso 1 1 calc R U . . .
C35A C 0.93643(10) 1.1914(3) 0.62156(9) 0.0290(6) Uani 1 1 d . . . . .
H35A H 0.950066 1.255099 0.647529 0.035 Uiso 1 1 calc R U . . .
C36A C 0.97050(11) 1.1060(3) 0.59475(9) 0.0304(6) Uani 1 1 d . . . . .
H36A H 1.007005 1.110682 0.602969 0.036 Uiso 1 1 calc R U . . .
C37A C 0.95142(10) 1.0135(3) 0.55581(9) 0.0260(6) Uani 1 1 d . . . . .
H37A H 0.974646 0.956008 0.536759 0.031 Uiso 1 1 calc R U . . .
C38A C 0.89827(9) 1.0068(2) 0.54547(8) 0.0228(6) Uani 1 1 d . . . . .
C39A C 0.87264(11) 1.0548(3) 0.22255(9) 0.0328(6) Uani 1 1 d . . . . .
H39A H 0.875399 1.152396 0.227535 0.049 Uiso 1 1 calc R U . . .
H39B H 0.836394 1.026515 0.228006 0.049 Uiso 1 1 calc R U . . .
H39C H 0.883050 1.030873 0.184921 0.049 Uiso 1 1 calc R U . . .
C40A C 0.97160(11) 1.0175(3) 0.25967(10) 0.0375(7) Uani 1 1 d . . . . .
H40A H 0.977077 1.112997 0.268120 0.056 Uiso 1 1 calc R U . . .
H40B H 0.981256 0.999708 0.221231 0.056 Uiso 1 1 calc R U . . .
H40C H 0.993387 0.962752 0.284935 0.056 Uiso 1 1 calc R U . . .
Br1B Br 0.5710(2) 0.0656(6) 0.5873(2) 0.045(2) Uani 0.0510(12) 1 d . U P B 2
N1B N 0.67291(8) 0.3634(2) 0.24727(7) 0.0291(5) Uani 1 1 d . . . . .
B1B B 0.65872(13) 0.5214(3) 0.24660(11) 0.0335(7) Uani 1 1 d . . . . .
C1B C 0.58907(10) 0.1149(3) 0.36649(10) 0.0294(6) Uani 1 1 d . . . . .
H1B H 0.597883 0.167986 0.335280 0.035 Uiso 1 1 calc R U . . .
C2B C 0.56557(11) -0.0075(3) 0.35835(11) 0.0390(7) Uani 1 1 d . . . . .
H2B H 0.557938 -0.038226 0.321682 0.047 Uiso 1 1 calc R U . . .
C3B C 0.55271(12) -0.0876(3) 0.40398(11) 0.0447(7) Uani 1 1 d . . . . .
H3B H 0.538097 -0.174442 0.397986 0.054 Uiso 1 1 calc R U . . .
C4B C 0.56096(11) -0.0423(3) 0.45653(11) 0.0390(7) Uani 1 1 d . . . . .
H4B H 0.551332 -0.097061 0.486945 0.047 Uiso 1 1 calc R U . . .
C5B C 0.58372(10) 0.0856(3) 0.46685(10) 0.0290(6) Uani 1 1 d . . . . .
C6B C 0.58748(10) 0.1381(3) 0.52152(10) 0.0307(6) Uani 1 1 d . . . . .
H6B H 0.577310 0.083837 0.551898 0.037 Uiso 0.9490(12) 1 calc R U P B 1
C7B C 0.60557(9) 0.2658(3) 0.53120(9) 0.0277(6) Uani 1 1 d . . . . .
H7B H 0.606266 0.302335 0.567668 0.033 Uiso 1 1 calc R U . . .
C8B C 0.62303(9) 0.3415(2) 0.48623(9) 0.0227(5) Uani 1 1 d . . . . .
C9B C 0.62383(9) 0.2918(2) 0.43235(9) 0.0232(5) Uani 1 1 d . . . . .
C10B C 0.60046(9) 0.1636(2) 0.42073(9) 0.0254(6) Uani 1 1 d . . . . .
C11B C 0.64139(9) 0.4867(3) 0.48855(9) 0.0255(6) Uani 1 1 d . . . . .
C12B C 0.64708(9) 0.5178(3) 0.42724(9) 0.0246(6) Uani 1 1 d . . . . .
C13B C 0.65247(10) 0.6434(3) 0.40315(10) 0.0300(6) Uani 1 1 d . . . . .
H13B H 0.655424 0.721722 0.425613 0.036 Uiso 1 1 calc R U . . .
C14B C 0.65350(10) 0.6532(3) 0.34549(10) 0.0308(6) Uani 1 1 d . . . . .
H14B H 0.651864 0.739011 0.328222 0.037 Uiso 1 1 calc R U . . .
C15B C 0.65694(10) 0.5373(3) 0.31287(9) 0.0276(6) Uani 1 1 d . . . . .
C16B C 0.65723(9) 0.4088(2) 0.33912(9) 0.0249(6) Uani 1 1 d . . . . .
C17B C 0.64445(9) 0.3985(2) 0.39557(9) 0.0236(5) Uani 1 1 d . . . . .
C18B C 0.67467(9) 0.3095(3) 0.29853(9) 0.0263(6) Uani 1 1 d . . . . .
C19B C 0.68587(11) 0.2906(3) 0.20154(9) 0.0356(7) Uani 1 1 d . . . . .
H19B H 0.682754 0.331193 0.165909 0.043 Uiso 1 1 calc R U . . .
C20B C 0.70300(11) 0.1624(3) 0.20556(10) 0.0360(7) Uani 1 1 d . . . . .
H20B H 0.709737 0.111940 0.173013 0.043 Uiso 1 1 calc R U . . .
C21B C 0.71087(10) 0.1037(3) 0.25893(9) 0.0302(6) Uani 1 1 d . . . . .
C22B C 0.73352(11) -0.0253(3) 0.26582(11) 0.0351(6) Uani 1 1 d . . . . .
H22B H 0.740315 -0.079061 0.234197 0.042 Uiso 1 1 calc R U . . .
C23B C 0.74554(11) -0.0723(3) 0.31737(11) 0.0371(7) Uani 1 1 d . . . . .
H23B H 0.760646 -0.159091 0.321604 0.045 Uiso 1 1 calc R U . . .
C24B C 0.73593(10) 0.0059(3) 0.36463(10) 0.0361(7) Uani 1 1 d . . . . .
H24B H 0.745942 -0.026976 0.400378 0.043 Uiso 1 1 calc R U . . .
C25B C 0.71221(10) 0.1292(3) 0.35962(9) 0.0290(6) Uani 1 1 d . . . . .
H25B H 0.705418 0.180587 0.391914 0.035 Uiso 1 1 calc R U . . .
C26B C 0.69788(9) 0.1800(2) 0.30671(9) 0.0251(6) Uani 1 1 d . . . . .
C27B C 0.69276(10) 0.5009(3) 0.52202(9) 0.0275(6) Uani 1 1 d . . . . .
C28B C 0.73952(10) 0.4348(3) 0.51387(10) 0.0337(6) Uani 1 1 d . . . . .
H28B H 0.743091 0.374055 0.483740 0.040 Uiso 1 1 calc R U . . .
C29B C 0.78133(11) 0.4590(3) 0.55076(11) 0.0394(7) Uani 1 1 d . . . . .
H29B H 0.813723 0.414093 0.545990 0.047 Uiso 1 1 calc R U . . .
C30B C 0.77577(11) 0.5487(3) 0.59452(10) 0.0358(7) Uani 1 1 d . . . . .
H30B H 0.804651 0.565105 0.619174 0.043 Uiso 1 1 calc R U . . .
C31B C 0.72925(10) 0.6140(3) 0.60272(9) 0.0328(6) Uani 1 1 d . . . . .
H31B H 0.725895 0.675229 0.632714 0.039 Uiso 1 1 calc R U . . .
C32B C 0.68701(10) 0.5893(3) 0.56643(9) 0.0273(6) Uani 1 1 d . . . . .
C33B C 0.63284(10) 0.6382(3) 0.56553(9) 0.0274(6) Uani 1 1 d . . . . .
C34B C 0.60696(11) 0.7248(3) 0.60119(10) 0.0354(7) Uani 1 1 d . . . . .
H34B H 0.625232 0.765992 0.631513 0.043 Uiso 1 1 calc R U . . .
C35B C 0.55446(11) 0.7496(3) 0.59177(10) 0.0369(7) Uani 1 1 d . . . . .
H35B H 0.536337 0.807301 0.616175 0.044 Uiso 1 1 calc R U . . .
C36B C 0.52756(10) 0.6909(3) 0.54679(10) 0.0315(6) Uani 1 1 d . . . . .
H36B H 0.491331 0.708777 0.540942 0.038 Uiso 1 1 calc R U . . .
C37B C 0.55333(10) 0.6068(3) 0.51063(9) 0.0276(6) Uani 1 1 d . . . . .
H37B H 0.535228 0.568371 0.479555 0.033 Uiso 1 1 calc R U . . .
C38B C 0.60577(10) 0.5796(2) 0.52047(9) 0.0246(6) Uani 1 1 d . . . . .
C39B C 0.70453(11) 0.6038(3) 0.21729(10) 0.0374(7) Uani 1 1 d . . . . .
H39D H 0.697440 0.700398 0.219944 0.056 Uiso 1 1 calc R U . . .
H39E H 0.705972 0.577706 0.178115 0.056 Uiso 1 1 calc R U . . .
H39F H 0.738114 0.583470 0.235943 0.056 Uiso 1 1 calc R U . . .
C40B C 0.60119(12) 0.5386(3) 0.21694(11) 0.0437(7) Uani 1 1 d . . . . .
H40D H 0.589403 0.631857 0.220904 0.066 Uiso 1 1 calc R U . . .
H40E H 0.576317 0.478189 0.234633 0.066 Uiso 1 1 calc R U . . .
H40F H 0.603229 0.516240 0.177418 0.066 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 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 '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
C15A B1A C40A 112.22(19) . . ?
C15A B1A C39A 116.4(2) . . ?
C40A B1A C39A 112.4(2) . . ?
C15A B1A N1A 96.14(17) . . ?
C40A B1A N1A 110.8(2) . . ?
C39A B1A N1A 107.59(19) . . ?
C18A N1A C19A 121.4(2) . . ?
C18A N1A B1A 112.82(18) . . ?
C19A N1A B1A 125.24(18) . . ?
C2A C1A C10A 121.1(2) . . ?
C2A C1A H1A 119.4 . . ?
C10A C1A H1A 119.4 . . ?
C1A C2A C3A 120.7(2) . . ?
C1A C2A H2A 119.7 . . ?
C3A C2A H2A 119.7 . . ?
C4A C3A C2A 119.8(2) . . ?
C4A C3A H3A 120.1 . . ?
C2A C3A H3A 120.1 . . ?
C3A C4A C5A 121.3(2) . . ?
C3A C4A H4A 119.4 . . ?
C5A C4A H4A 119.4 . . ?
C4A C5A C6A 120.9(2) . . ?
C4A C5A C10A 118.9(2) . . ?
C6A C5A C10A 120.1(2) . . ?
C7A C6A C5A 121.2(2) . . ?
C7A C6A Br1A 117.5(6) . . ?
C5A C6A Br1A 120.9(6) . . ?
C7A C6A H6A 119.4 . . ?
C5A C6A H6A 119.4 . . ?
C6A C7A C8A 119.2(2) . . ?
C6A C7A H7A 120.4 . . ?
C8A C7A H7A 120.4 . . ?
C9A C8A C7A 122.0(2) . . ?
C9A C8A C11A 111.66(19) . . ?
C7A C8A C11A 126.3(2) . . ?
C8A C9A C10A 119.6(2) . . ?
C8A C9A C17A 108.0(2) . . ?
C10A C9A C17A 131.91(19) . . ?
C1A C10A C9A 124.7(2) . . ?
C1A C10A C5A 117.9(2) . . ?
C9A C10A C5A 117.3(2) . . ?
C8A C11A C12A 101.27(18) . . ?
C8A C11A C27A 115.7(2) . . ?
C12A C11A C27A 110.41(18) . . ?
C8A C11A C38A 115.61(19) . . ?
C12A C11A C38A 113.16(19) . . ?
C27A C11A C38A 101.12(18) . . ?
C13A C12A C17A 122.1(2) . . ?
C13A C12A C11A 127.2(2) . . ?
C17A C12A C11A 110.6(2) . . ?
C12A C13A C14A 119.2(2) . . ?
C12A C13A H13A 120.4 . . ?
C14A C13A H13A 120.4 . . ?
C15A C14A C13A 120.8(2) . . ?
C15A C14A H14A 119.6 . . ?
C13A C14A H14A 119.6 . . ?
C14A C15A C16A 118.8(2) . . ?
C14A C15A B1A 130.7(2) . . ?
C16A C15A B1A 110.4(2) . . ?
C17A C16A C15A 119.9(2) . . ?
C17A C16A C18A 132.0(2) . . ?
C15A C16A C18A 108.11(18) . . ?
C12A C17A C16A 116.8(2) . . ?
C12A C17A C9A 107.11(18) . . ?
C16A C17A C9A 135.9(2) . . ?
N1A C18A C26A 119.99(19) . . ?
N1A C18A C16A 109.8(2) . . ?
C26A C18A C16A 129.7(2) . . ?
C20A C19A N1A 121.3(2) . . ?
C20A C19A H19A 119.4 . . ?
N1A C19A H19A 119.4 . . ?
C19A C20A C21A 120.0(2) . . ?
C19A C20A H20A 120.0 . . ?
C21A C20A H20A 120.0 . . ?
C22A C21A C20A 122.8(2) . . ?
C22A C21A C26A 118.6(2) . . ?
C20A C21A C26A 118.6(2) . . ?
C23A C22A C21A 121.2(2) . . ?
C23A C22A H22A 119.4 . . ?
C21A C22A H22A 119.4 . . ?
C22A C23A C24A 120.0(3) . . ?
C22A C23A H23A 120.0 . . ?
C24A C23A H23A 120.0 . . ?
C25A C24A C23A 120.7(2) . . ?
C25A C24A H24A 119.6 . . ?
C23A C24A H24A 119.6 . . ?
C24A C25A C26A 120.3(2) . . ?
C24A C25A H25A 119.9 . . ?
C26A C25A H25A 119.9 . . ?
C25A C26A C21A 119.1(2) . . ?
C25A C26A C18A 123.3(2) . . ?
C21A C26A C18A 117.6(2) . . ?
C28A C27A C32A 120.9(2) . . ?
C28A C27A C11A 128.9(2) . . ?
C32A C27A C11A 110.2(2) . . ?
C27A C28A C29A 118.9(2) . . ?
C27A C28A H28A 120.5 . . ?
C29A C28A H28A 120.5 . . ?
C30A C29A C28A 120.5(2) . . ?
C30A C29A H29A 119.8 . . ?
C28A C29A H29A 119.8 . . ?
C29A C30A C31A 120.7(2) . . ?
C29A C30A H30A 119.6 . . ?
C31A C30A H30A 119.6 . . ?
C32A C31A C30A 119.1(2) . . ?
C32A C31A H31A 120.4 . . ?
C30A C31A H31A 120.4 . . ?
C31A C32A C27A 119.8(2) . . ?
C31A C32A C33A 131.8(2) . . ?
C27A C32A C33A 108.3(2) . . ?
C38A C33A C34A 119.7(2) . . ?
C38A C33A C32A 109.4(2) . . ?
C34A C33A C32A 130.9(2) . . ?
C35A C34A C33A 118.5(2) . . ?
C35A C34A H34A 120.8 . . ?
C33A C34A H34A 120.8 . . ?
C34A C35A C36A 121.3(2) . . ?
C34A C35A H35A 119.3 . . ?
C36A C35A H35A 119.3 . . ?
C35A C36A C37A 120.3(2) . . ?
C35A C36A H36A 119.9 . . ?
C37A C36A H36A 119.9 . . ?
C38A C37A C36A 118.7(2) . . ?
C38A C37A H37A 120.6 . . ?
C36A C37A H37A 120.6 . . ?
C37A C38A C33A 121.4(2) . . ?
C37A C38A C11A 128.5(2) . . ?
C33A C38A C11A 110.1(2) . . ?
B1A C39A H39A 109.5 . . ?
B1A C39A H39B 109.5 . . ?
H39A C39A H39B 109.5 . . ?
B1A C39A H39C 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
B1A C40A H40A 109.5 . . ?
B1A C40A H40B 109.5 . . ?
H40A C40A H40B 109.5 . . ?
B1A C40A H40C 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C18B N1B C19B 121.7(2) . . ?
C18B N1B B1B 113.58(19) . . ?
C19B N1B B1B 124.6(2) . . ?
C15B B1B C39B 115.2(2) . . ?
C15B B1B N1B 95.62(18) . . ?
C39B B1B N1B 109.6(2) . . ?
C15B B1B C40B 112.2(2) . . ?
C39B B1B C40B 114.4(2) . . ?
N1B B1B C40B 107.9(2) . . ?
C2B C1B C10B 121.0(2) . . ?
C2B C1B H1B 119.5 . . ?
C10B C1B H1B 119.5 . . ?
C1B C2B C3B 120.2(2) . . ?
C1B C2B H2B 119.9 . . ?
C3B C2B H2B 119.9 . . ?
C4B C3B C2B 120.6(3) . . ?
C4B C3B H3B 119.7 . . ?
C2B C3B H3B 119.7 . . ?
C3B C4B C5B 121.1(2) . . ?
C3B C4B H4B 119.5 . . ?
C5B C4B H4B 119.5 . . ?
C6B C5B C4B 120.7(2) . . ?
C6B C5B C10B 120.5(2) . . ?
C4B C5B C10B 118.7(2) . . ?
C7B C6B C5B 121.0(2) . . ?
C7B C6B Br1B 107.9(3) . . ?
C5B C6B Br1B 131.2(3) . . ?
C7B C6B H6B 119.5 . . ?
C5B C6B H6B 119.5 . . ?
C6B C7B C8B 118.6(2) . . ?
C6B C7B H7B 120.7 . . ?
C8B C7B H7B 120.7 . . ?
C9B C8B C7B 122.9(2) . . ?
C9B C8B C11B 111.14(19) . . ?
C7B C8B C11B 125.9(2) . . ?
C8B C9B C10B 118.9(2) . . ?
C8B C9B C17B 108.4(2) . . ?
C10B C9B C17B 132.1(2) . . ?
C1B C10B C5B 118.2(2) . . ?
C1B C10B C9B 124.0(2) . . ?
C5B C10B C9B 117.6(2) . . ?
C12B C11B C38B 116.2(2) . . ?
C12B C11B C8B 101.24(18) . . ?
C38B C11B C8B 114.1(2) . . ?
C12B C11B C27B 113.07(19) . . ?
C38B C11B C27B 101.22(19) . . ?
C8B C11B C27B 111.6(2) . . ?
C13B C12B C17B 122.4(2) . . ?
C13B C12B C11B 127.1(2) . . ?
C17B C12B C11B 110.5(2) . . ?
C12B C13B C14B 119.0(2) . . ?
C12B C13B H13B 120.5 . . ?
C14B C13B H13B 120.5 . . ?
C13B C14B C15B 120.4(2) . . ?
C13B C14B H14B 119.8 . . ?
C15B C14B H14B 119.8 . . ?
C14B C15B C16B 119.3(2) . . ?
C14B C15B B1B 130.0(2) . . ?
C16B C15B B1B 110.7(2) . . ?
C17B C16B C15B 119.6(2) . . ?
C17B C16B C18B 132.4(2) . . ?
C15B C16B C18B 107.86(19) . . ?
C16B C17B C12B 116.8(2) . . ?
C16B C17B C9B 136.1(2) . . ?
C12B C17B C9B 106.92(19) . . ?
N1B C18B C26B 119.3(2) . . ?
N1B C18B C16B 109.8(2) . . ?
C26B C18B C16B 130.3(2) . . ?
C20B C19B N1B 121.8(2) . . ?
C20B C19B H19B 119.1 . . ?
N1B C19B H19B 119.1 . . ?
C19B C20B C21B 119.4(2) . . ?
C19B C20B H20B 120.3 . . ?
C21B C20B H20B 120.3 . . ?
C22B C21B C20B 121.8(2) . . ?
C22B C21B C26B 119.4(2) . . ?
C20B C21B C26B 118.7(2) . . ?
C23B C22B C21B 120.2(2) . . ?
C23B C22B H22B 119.9 . . ?
C21B C22B H22B 119.9 . . ?
C22B C23B C24B 120.8(3) . . ?
C22B C23B H23B 119.6 . . ?
C24B C23B H23B 119.6 . . ?
C25B C24B C23B 120.6(2) . . ?
C25B C24B H24B 119.7 . . ?
C23B C24B H24B 119.7 . . ?
C24B C25B C26B 120.3(2) . . ?
C24B C25B H25B 119.9 . . ?
C26B C25B H25B 119.9 . . ?
C25B C26B C21B 118.6(2) . . ?
C25B C26B C18B 123.0(2) . . ?
C21B C26B C18B 118.2(2) . . ?
C28B C27B C32B 121.1(2) . . ?
C28B C27B C11B 128.0(2) . . ?
C32B C27B C11B 110.9(2) . . ?
C27B C28B C29B 118.7(2) . . ?
C27B C28B H28B 120.7 . . ?
C29B C28B H28B 120.7 . . ?
C30B C29B C28B 120.2(3) . . ?
C30B C29B H29B 119.9 . . ?
C28B C29B H29B 119.9 . . ?
C31B C30B C29B 121.1(2) . . ?
C31B C30B H30B 119.4 . . ?
C29B C30B H30B 119.4 . . ?
C30B C31B C32B 119.1(2) . . ?
C30B C31B H31B 120.4 . . ?
C32B C31B H31B 120.5 . . ?
C31B C32B C27B 119.8(2) . . ?
C31B C32B C33B 131.8(2) . . ?
C27B C32B C33B 108.3(2) . . ?
C34B C33B C38B 120.1(2) . . ?
C34B C33B C32B 131.1(2) . . ?
C38B C33B C32B 108.8(2) . . ?
C35B C34B C33B 119.0(2) . . ?
C35B C34B H34B 120.5 . . ?
C33B C34B H34B 120.5 . . ?
C34B C35B C36B 120.8(2) . . ?
C34B C35B H35B 119.6 . . ?
C36B C35B H35B 119.6 . . ?
C37B C36B C35B 120.5(2) . . ?
C37B C36B H36B 119.8 . . ?
C35B C36B H36B 119.8 . . ?
C38B C37B C36B 119.0(2) . . ?
C38B C37B H37B 120.5 . . ?
C36B C37B H37B 120.5 . . ?
C37B C38B C33B 120.7(2) . . ?
C37B C38B C11B 128.5(2) . . ?
C33B C38B C11B 110.8(2) . . ?
B1B C39B H39D 109.5 . . ?
B1B C39B H39E 109.5 . . ?
H39D C39B H39E 109.5 . . ?
B1B C39B H39F 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
B1B C40B H40D 109.5 . . ?
B1B C40B H40E 109.5 . . ?
H40D C40B H40E 109.5 . . ?
B1B C40B H40F 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
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
Br1A C6A 1.636(12) . ?
B1A C15A 1.606(3) . ?
B1A C40A 1.615(4) . ?
B1A C39A 1.619(4) . ?
B1A N1A 1.620(3) . ?
N1A C18A 1.344(3) . ?
N1A C19A 1.366(3) . ?
C1A C2A 1.373(3) . ?
C1A C10A 1.412(3) . ?
C1A H1A 0.9500 . ?
C2A C3A 1.405(3) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.363(3) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.414(4) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.421(3) . ?
C5A C10A 1.436(3) . ?
C6A C7A 1.364(3) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.409(3) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.391(3) . ?
C8A C11A 1.503(3) . ?
C9A C10A 1.433(3) . ?
C9A C17A 1.486(3) . ?
C11A C12A 1.523(3) . ?
C11A C27A 1.532(3) . ?
C11A C38A 1.535(3) . ?
C12A C13A 1.383(3) . ?
C12A C17A 1.403(3) . ?
C13A C14A 1.390(3) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.389(3) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.420(3) . ?
C16A C17A 1.417(3) . ?
C16A C18A 1.471(3) . ?
C18A C26A 1.428(3) . ?
C19A C20A 1.351(4) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.421(3) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.408(4) . ?
C21A C26A 1.422(3) . ?
C22A C23A 1.362(4) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.408(3) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.361(3) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.416(3) . ?
C25A H25A 0.9500 . ?
C27A C28A 1.378(3) . ?
C27A C32A 1.407(3) . ?
C28A C29A 1.389(4) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.389(4) . ?
C29A H29A 0.9500 . ?
C30A C31A 1.389(4) . ?
C30A H30A 0.9500 . ?
C31A C32A 1.383(3) . ?
C31A H31A 0.9500 . ?
C32A C33A 1.464(3) . ?
C33A C38A 1.394(3) . ?
C33A C34A 1.405(3) . ?
C34A C35A 1.382(3) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.387(4) . ?
C35A H35A 0.9500 . ?
C36A C37A 1.394(3) . ?
C36A H36A 0.9500 . ?
C37A C38A 1.376(3) . ?
C37A H37A 0.9500 . ?
C39A H39A 0.9800 . ?
C39A H39B 0.9800 . ?
C39A H39C 0.9800 . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
Br1B C6B 1.799(6) . ?
N1B C18B 1.346(3) . ?
N1B C19B 1.366(3) . ?
N1B B1B 1.612(4) . ?
B1B C15B 1.605(4) . ?
B1B C39B 1.606(4) . ?
B1B C40B 1.628(4) . ?
C1B C2B 1.369(4) . ?
C1B C10B 1.417(3) . ?
C1B H1B 0.9500 . ?
C2B C3B 1.403(4) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.355(4) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.418(4) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.417(3) . ?
C5B C10B 1.429(3) . ?
C6B C7B 1.370(4) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.400(3) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.389(3) . ?
C8B C11B 1.519(3) . ?
C9B C10B 1.432(3) . ?
C9B C17B 1.487(3) . ?
C11B C12B 1.519(3) . ?
C11B C38B 1.519(3) . ?
C11B C27B 1.530(3) . ?
C12B C13B 1.385(3) . ?
C12B C17B 1.411(3) . ?
C13B C14B 1.393(3) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.398(3) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.425(3) . ?
C16B C17B 1.410(3) . ?
C16B C18B 1.467(3) . ?
C18B C26B 1.429(3) . ?
C19B C20B 1.350(4) . ?
C19B H19B 0.9500 . ?
C20B C21B 1.422(3) . ?
C20B H20B 0.9500 . ?
C21B C22B 1.415(4) . ?
C21B C26B 1.424(3) . ?
C22B C23B 1.355(4) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.405(4) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.372(4) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.411(3) . ?
C25B H25B 0.9500 . ?
C27B C28B 1.382(4) . ?
C27B C32B 1.395(3) . ?
C28B C29B 1.394(4) . ?
C28B H28B 0.9500 . ?
C29B C30B 1.391(4) . ?
C29B H29B 0.9500 . ?
C30B C31B 1.373(4) . ?
C30B H30B 0.9500 . ?
C31B C32B 1.394(3) . ?
C31B H31B 0.9500 . ?
C32B C33B 1.467(4) . ?
C33B C34B 1.394(3) . ?
C33B C38B 1.400(3) . ?
C34B C35B 1.378(4) . ?
C34B H34B 0.9500 . ?
C35B C36B 1.396(4) . ?
C35B H35B 0.9500 . ?
C36B C37B 1.386(3) . ?
C36B H36B 0.9500 . ?
C37B C38B 1.382(3) . ?
C37B H37B 0.9500 . ?
C39B H39D 0.9800 . ?
C39B H39E 0.9800 . ?
C39B H39F 0.9800 . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
