#------------------------------------------------------------------------------
#$Date: 2022-03-29 01:32:40 +0300 (Tue, 29 Mar 2022) $
#$Revision: 274052 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/46/7244672.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_7244672
loop_
_publ_author_name
'Tominaga, Masahide'
'Kondo, Sana'
'Hyodo, Tadashi'
'Kawahata, Masatoshi'
'Yamaguchi, Kentaro'
_publ_section_title
;
 Structure analysis of inclusion crystals of diimide-based macrocycles
 with halocarbons
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00118G
_journal_year                    2022
_chemical_formula_sum            'C48 H48 Br4 N4 O8'
_chemical_formula_weight         1128.54
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-01-07 deposited with the CCDC.	2022-03-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.374(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.5014(16)
_cell_length_b                   13.1843(15)
_cell_length_c                   24.596(3)
_cell_measurement_reflns_used    9742
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      78.44
_cell_measurement_theta_min      3.61
_cell_volume                     4639.7(9)
_computing_cell_refinement       'SAINT (Bruker AXS, 2015)'
_computing_data_collection       'APEX3 (Bruker AXS, 2015)'
_computing_data_reduction        'SAINT (Bruker AXS, 2015)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXLE (Hübschle et al., 2011)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.24
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'BrukerD8 goniometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            62659
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         79.793
_diffrn_reflns_theta_min         3.089
_diffrn_source                   'rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    4.713
_exptl_absorpt_correction_T_max  0.8416
_exptl_absorpt_correction_T_min  0.6889
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.208
_refine_diff_density_min         -1.665
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         9721
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0465
_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)+(0.0772P)²+8.4719P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1389
_refine_ls_wR_factor_ref         0.1421
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8711
_reflns_number_total             9721
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce00118g2.cif
_cod_data_source_block           1b
_cod_original_cell_volume        4639.8(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7244672
_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.
;
_shelx_estimated_absorpt_t_min   0.602
_shelx_estimated_absorpt_t_max   0.798
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
C1B C 0.8324(5) 0.7920(6) 0.5251(3) 0.0338(15) Uani 0.752(11) 1 d . . P A -1
H1BA H 0.768648 0.793933 0.534635 0.041 Uiso 0.752(11) 1 calc R U P A -1
H1BB H 0.838089 0.848550 0.499427 0.041 Uiso 0.752(11) 1 calc R U P A -1
C2B C 0.8466(3) 0.6931(3) 0.4974(2) 0.0328(13) Uani 0.752(11) 1 d . . P A -1
H2BA H 0.845364 0.636319 0.523624 0.039 Uiso 0.752(11) 1 calc R U P A -1
H2BB H 0.907936 0.692906 0.484695 0.039 Uiso 0.752(11) 1 calc R U P A -1
Br1B Br 0.74622(19) 0.6776(3) 0.43489(11) 0.0427(4) Uani 0.752(11) 1 d . . P A
-1
Br2B Br 0.92510(14) 0.8098(2) 0.59272(11) 0.0380(4) Uani 0.752(11) 1 d . . P A
-1
C1C C 0.8845(11) 0.7188(11) 0.5330(7) 0.039(4) Uani 0.248(11) 1 d . . P A -2
H1CA H 0.934156 0.707580 0.510372 0.046 Uiso 0.248(11) 1 calc R U P A -2
H1CB H 0.859119 0.652011 0.541509 0.046 Uiso 0.248(11) 1 calc R U P A -2
C2C C 0.8106(17) 0.7811(19) 0.5029(10) 0.045(6) Uani 0.248(11) 1 d . . P A -2
H2CA H 0.837903 0.844760 0.491205 0.054 Uiso 0.248(11) 1 calc R U P A -2
H2CB H 0.765554 0.799282 0.527552 0.054 Uiso 0.248(11) 1 calc R U P A -2
Br1C Br 0.7425(5) 0.7079(6) 0.4358(3) 0.0345(10) Uani 0.248(11) 1 d . . P A -2
Br2C Br 0.9322(6) 0.7844(7) 0.5964(3) 0.0430(12) Uani 0.248(11) 1 d . . P A -2
C1 C 0.97996(17) 0.2464(2) 0.67189(10) 0.0195(5) Uani 1 1 d . . . . .
C2 C 1.0340(2) 0.2626(2) 0.73055(12) 0.0271(6) Uani 1 1 d . . . . .
H2A H 1.002623 0.225442 0.757368 0.032 Uiso 1 1 calc R U . . .
H2AB H 1.098235 0.235693 0.732975 0.032 Uiso 1 1 calc R U . . .
C3 C 1.0379(2) 0.3762(3) 0.74464(13) 0.0298(6) Uani 1 1 d . . . . .
H3 H 1.073041 0.386098 0.782746 0.036 Uiso 1 1 calc R U . . .
C4 C 1.0872(2) 0.4337(3) 0.70348(14) 0.0322(7) Uani 1 1 d . . . . .
H4A H 1.151960 0.408411 0.705617 0.039 Uiso 1 1 calc R U . . .
H4AB H 1.089983 0.506915 0.712598 0.039 Uiso 1 1 calc R U . . .
C5 C 1.03332(19) 0.4181(2) 0.64508(12) 0.0254(6) Uani 1 1 d . . . . .
H5 H 1.065594 0.455338 0.618130 0.031 Uiso 1 1 calc R U . . .
C6 C 0.93332(19) 0.4593(2) 0.64196(12) 0.0232(5) Uani 1 1 d . . . . .
H6A H 0.935505 0.532604 0.650760 0.028 Uiso 1 1 calc R U . . .
H6AB H 0.898569 0.450549 0.604138 0.028 Uiso 1 1 calc R U . . .
C7 C 0.88312(18) 0.4022(2) 0.68294(11) 0.0205(5) Uani 1 1 d . . . . .
C8 C 0.88084(17) 0.2884(2) 0.66932(10) 0.0181(5) Uani 1 1 d . . . . .
H8A H 0.848771 0.251436 0.695875 0.022 Uiso 1 1 calc R U . . .
H8AB H 0.845020 0.277593 0.631935 0.022 Uiso 1 1 calc R U . . .
C9 C 1.02931(18) 0.3048(2) 0.63100(12) 0.0223(6) Uani 1 1 d . . . . .
H9A H 1.093528 0.278278 0.632452 0.027 Uiso 1 1 calc R U . . .
H9AB H 0.995135 0.294948 0.593122 0.027 Uiso 1 1 calc R U . . .
C10 C 0.9381(2) 0.4173(3) 0.74154(12) 0.0283(6) Uani 1 1 d . . . . .
H10A H 0.940345 0.490396 0.750966 0.034 Uiso 1 1 calc R U . . .
H10B H 0.906146 0.381261 0.768495 0.034 Uiso 1 1 calc R U . . .
C11 C 0.78377(19) 0.4439(2) 0.68213(11) 0.0250(6) Uani 1 1 d . . . . .
H11A H 0.758106 0.415489 0.713799 0.030 Uiso 1 1 calc R U . . .
H11B H 0.787015 0.518503 0.686601 0.030 Uiso 1 1 calc R U . . .
C12 C 0.70505(17) 0.4795(2) 0.58414(11) 0.0207(5) Uani 1 1 d . . . . .
C13 C 0.63585(17) 0.4236(2) 0.54302(11) 0.0178(5) Uani 1 1 d . . . . .
C14 C 0.59924(18) 0.4491(2) 0.48891(11) 0.0186(5) Uani 1 1 d . . . . .
H14 H 0.618087 0.507868 0.471226 0.022 Uiso 1 1 calc R U . . .
C15 C 0.53283(17) 0.38151(19) 0.46286(10) 0.0162(5) Uani 1 1 d . . . . .
C16 C 0.47619(18) 0.38532(19) 0.40629(10) 0.0171(5) Uani 1 1 d . . . . .
C17 C 0.43134(17) 0.24320(19) 0.45020(10) 0.0154(5) Uani 1 1 d . . . . .
C18 C 0.50562(17) 0.2955(2) 0.48930(10) 0.0163(5) Uani 1 1 d . . . . .
C19 C 0.54269(17) 0.2692(2) 0.54314(10) 0.0179(5) Uani 1 1 d . . . . .
H19 H 0.524228 0.210234 0.560771 0.022 Uiso 1 1 calc R U . . .
C20 C 0.60916(17) 0.3370(2) 0.56880(10) 0.0181(5) Uani 1 1 d . . . . .
C21 C 0.66262(17) 0.3333(2) 0.62576(11) 0.0203(5) Uani 1 1 d . . . . .
C22 C 0.35500(17) 0.2678(2) 0.35234(10) 0.0175(5) Uani 1 1 d . . . . .
H22A H 0.327951 0.329420 0.332957 0.021 Uiso 1 1 calc R U . . .
H22B H 0.303317 0.229290 0.364406 0.021 Uiso 1 1 calc R U . . .
C23 C 0.39957(17) 0.20258(19) 0.31211(10) 0.0145(5) Uani 1 1 d . . . . .
C24 C 0.32124(18) 0.1614(2) 0.26774(10) 0.0196(5) Uani 1 1 d . . . . .
H24A H 0.277874 0.119217 0.285287 0.024 Uiso 1 1 calc R U . . .
H24B H 0.285326 0.218685 0.248734 0.024 Uiso 1 1 calc R U . . .
C25 C 0.36340(19) 0.0976(2) 0.22571(11) 0.0220(5) Uani 1 1 d . . . . .
H25 H 0.312015 0.070988 0.197210 0.026 Uiso 1 1 calc R U . . .
C26 C 0.41817(18) 0.0081(2) 0.25548(11) 0.0200(5) Uani 1 1 d . . . . .
H26A H 0.375552 -0.034894 0.273172 0.024 Uiso 1 1 calc R U . . .
H26B H 0.444637 -0.034029 0.228460 0.024 Uiso 1 1 calc R U . . .
C27 C 0.49753(17) 0.04825(19) 0.29942(10) 0.0153(5) Uani 1 1 d . . . . .
C28 C 0.56222(18) 0.1153(2) 0.27082(11) 0.0191(5) Uani 1 1 d . . . . .
H28A H 0.614057 0.141248 0.298536 0.023 Uiso 1 1 calc R U . . .
H28B H 0.589514 0.074273 0.243696 0.023 Uiso 1 1 calc R U . . .
C29 C 0.5078(2) 0.2042(2) 0.24159(11) 0.0208(5) Uani 1 1 d . . . . .
H29 H 0.550805 0.247569 0.223638 0.025 Uiso 1 1 calc R U . . .
C30 C 0.46680(18) 0.2669(2) 0.28442(10) 0.0175(5) Uani 1 1 d . . . . .
H30A H 0.433010 0.326247 0.266234 0.021 Uiso 1 1 calc R U . . .
H30B H 0.518073 0.292316 0.312697 0.021 Uiso 1 1 calc R U . . .
C31 C 0.4289(2) 0.1640(2) 0.19778(11) 0.0247(6) Uani 1 1 d . . . . .
H31A H 0.455498 0.123656 0.170125 0.030 Uiso 1 1 calc R U . . .
H31B H 0.393566 0.221493 0.178604 0.030 Uiso 1 1 calc R U . . .
C32 C 0.45356(17) 0.11235(18) 0.34092(10) 0.0141(4) Uani 1 1 d . . . . .
H32A H 0.410615 0.069541 0.358465 0.017 Uiso 1 1 calc R U . . .
H32B H 0.503366 0.137475 0.370189 0.017 Uiso 1 1 calc R U . . .
C33 C 0.55148(19) -0.0426(2) 0.32789(11) 0.0208(5) Uani 1 1 d . . . . .
H33A H 0.506109 -0.091776 0.338627 0.025 Uiso 1 1 calc R U . . .
H33B H 0.585330 -0.076597 0.301153 0.025 Uiso 1 1 calc R U . . .
C34 C 0.59416(18) -0.01480(19) 0.42972(10) 0.0174(5) Uani 1 1 d . . . . .
C35 C 0.67963(17) 0.01694(19) 0.46806(11) 0.0168(5) Uani 1 1 d . . . . .
C36 C 0.69180(17) 0.0305(2) 0.52482(11) 0.0175(5) Uani 1 1 d . . . . .
H36 H 0.642624 0.022166 0.545662 0.021 Uiso 1 1 calc R U . . .
C37 C 0.78251(17) 0.05725(19) 0.54851(10) 0.0170(5) Uani 1 1 d . . . . .
C38 C 0.82153(18) 0.0744(2) 0.60779(11) 0.0193(5) Uani 1 1 d . . . . .
C39 C 0.94023(17) 0.0998(2) 0.55648(11) 0.0186(5) Uani 1 1 d . . . . .
C40 C 0.85399(17) 0.07071(19) 0.51764(11) 0.0170(5) Uani 1 1 d . . . . .
C41 C 0.84159(17) 0.0569(2) 0.46108(11) 0.0184(5) Uani 1 1 d . . . . .
H41 H 0.890766 0.065507 0.440262 0.022 Uiso 1 1 calc R U . . .
C42 C 0.75145(17) 0.0295(2) 0.43716(10) 0.0179(5) Uani 1 1 d . . . . .
C43 C 0.71308(18) 0.0058(2) 0.37829(11) 0.0208(5) Uani 1 1 d . . . . .
C44 C 0.97734(19) 0.1320(2) 0.65942(11) 0.0217(5) Uani 1 1 d . . . . .
H44A H 1.041370 0.108882 0.656639 0.026 Uiso 1 1 calc R U . . .
H44B H 0.957167 0.095510 0.690658 0.026 Uiso 1 1 calc R U . . .
N1 N 0.72028(15) 0.41939(19) 0.63111(9) 0.0207(5) Uani 1 1 d . . . . .
N2 N 0.42151(15) 0.29820(16) 0.40098(9) 0.0159(4) Uani 1 1 d . . . . .
N3 N 0.61861(15) -0.01564(17) 0.37686(9) 0.0180(4) Uani 1 1 d . . . . .
N4 N 0.91479(15) 0.10441(18) 0.60857(9) 0.0191(4) Uani 1 1 d . . . . .
O1 O 0.65923(13) 0.27046(18) 0.66102(8) 0.0262(4) Uani 1 1 d . . . . .
O2 O 0.74014(14) 0.56167(15) 0.57892(9) 0.0259(4) Uani 1 1 d . . . . .
O3 O 0.47489(14) 0.45149(14) 0.37200(8) 0.0227(4) Uani 1 1 d . . . . .
O4 O 0.38574(13) 0.16980(15) 0.45833(8) 0.0209(4) Uani 1 1 d . . . . .
O5 O 0.51804(13) -0.03692(15) 0.44001(8) 0.0218(4) Uani 1 1 d . . . . .
O6 O 0.75417(14) 0.00457(19) 0.33926(8) 0.0303(5) Uani 1 1 d . . . . .
O7 O 1.01766(13) 0.11591(16) 0.54602(8) 0.0251(4) Uani 1 1 d . . . . .
O8 O 0.78424(14) 0.06324(17) 0.64754(8) 0.0265(4) Uani 1 1 d . . . . .
C1A C 0.7833(5) 0.3603(7) 0.4121(3) 0.096(2) Uani 1 1 d . . . . .
H1AA H 0.724751 0.321818 0.412269 0.115 Uiso 1 1 calc R U . . .
H1AB H 0.766345 0.430209 0.399652 0.115 Uiso 1 1 calc R U . . .
C2A C 0.8330(4) 0.3160(4) 0.3760(2) 0.0667(13) Uani 1 1 d . . . . .
H2AA H 0.849902 0.246045 0.388402 0.080 Uiso 1 1 calc R U . . .
H2AC H 0.891646 0.354410 0.375868 0.080 Uiso 1 1 calc R U . . .
Br1A Br 0.85383(4) 0.36453(5) 0.48656(2) 0.07197(19) Uani 1 1 d . . . . .
Br2A Br 0.76119(3) 0.31195(3) 0.30011(2) 0.04370(12) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
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
C2B C1B Br2B 111.1(5) . . ?
C2B C1B H1BA 109.4 . . ?
Br2B C1B H1BA 109.4 . . ?
C2B C1B H1BB 109.4 . . ?
Br2B C1B H1BB 109.4 . . ?
H1BA C1B H1BB 108.0 . . ?
C1B C2B Br1B 108.0(4) . . ?
C1B C2B H2BA 110.1 . . ?
Br1B C2B H2BA 110.1 . . ?
C1B C2B H2BB 110.1 . . ?
Br1B C2B H2BB 110.1 . . ?
H2BA C2B H2BB 108.4 . . ?
C2C C1C Br2C 108.3(15) . . ?
C2C C1C H1CA 110.0 . . ?
Br2C C1C H1CA 110.0 . . ?
C2C C1C H1CB 110.0 . . ?
Br2C C1C H1CB 110.0 . . ?
H1CA C1C H1CB 108.4 . . ?
C1C C2C Br1C 111.5(16) . . ?
C1C C2C H2CA 109.3 . . ?
Br1C C2C H2CA 109.3 . . ?
C1C C2C H2CB 109.3 . . ?
Br1C C2C H2CB 109.3 . . ?
H2CA C2C H2CB 108.0 . . ?
C8 C1 C9 109.1(2) . . ?
C8 C1 C44 110.7(2) . . ?
C9 C1 C44 111.1(2) . . ?
C8 C1 C2 108.6(2) . . ?
C9 C1 C2 108.9(2) . . ?
C44 C1 C2 108.4(2) . . ?
C3 C2 C1 109.9(2) . . ?
C3 C2 H2A 109.7 . . ?
C1 C2 H2A 109.7 . . ?
C3 C2 H2AB 109.7 . . ?
C1 C2 H2AB 109.7 . . ?
H2A C2 H2AB 108.2 . . ?
C4 C3 C10 109.3(3) . . ?
C4 C3 C2 109.7(3) . . ?
C10 C3 C2 109.5(2) . . ?
C4 C3 H3 109.5 . . ?
C10 C3 H3 109.5 . . ?
C2 C3 H3 109.5 . . ?
C3 C4 C5 109.3(2) . . ?
C3 C4 H4A 109.8 . . ?
C5 C4 H4A 109.8 . . ?
C3 C4 H4AB 109.8 . . ?
C5 C4 H4AB 109.8 . . ?
H4A C4 H4AB 108.3 . . ?
C9 C5 C4 109.7(2) . . ?
C9 C5 C6 109.4(2) . . ?
C4 C5 C6 109.4(2) . . ?
C9 C5 H5 109.5 . . ?
C4 C5 H5 109.5 . . ?
C6 C5 H5 109.5 . . ?
C7 C6 C5 109.8(2) . . ?
C7 C6 H6A 109.7 . . ?
C5 C6 H6A 109.7 . . ?
C7 C6 H6AB 109.7 . . ?
C5 C6 H6AB 109.7 . . ?
H6A C6 H6AB 108.2 . . ?
C6 C7 C8 109.4(2) . . ?
C6 C7 C11 111.1(2) . . ?
C8 C7 C11 111.0(2) . . ?
C6 C7 C10 108.8(2) . . ?
C8 C7 C10 108.6(2) . . ?
C11 C7 C10 107.8(2) . . ?
C1 C8 C7 110.9(2) . . ?
C1 C8 H8A 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C1 C8 H8AB 109.5 . . ?
C7 C8 H8AB 109.5 . . ?
H8A C8 H8AB 108.0 . . ?
C5 C9 C1 110.2(2) . . ?
C5 C9 H9A 109.6 . . ?
C1 C9 H9A 109.6 . . ?
C5 C9 H9AB 109.6 . . ?
C1 C9 H9AB 109.6 . . ?
H9A C9 H9AB 108.1 . . ?
C3 C10 C7 109.9(2) . . ?
C3 C10 H10A 109.7 . . ?
C7 C10 H10A 109.7 . . ?
C3 C10 H10B 109.7 . . ?
C7 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
N1 C11 C7 112.9(2) . . ?
N1 C11 H11A 109.0 . . ?
C7 C11 H11A 109.0 . . ?
N1 C11 H11B 109.0 . . ?
C7 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
O2 C12 N1 125.8(3) . . ?
O2 C12 C13 127.9(3) . . ?
N1 C12 C13 106.3(2) . . ?
C14 C13 C20 122.9(2) . . ?
C14 C13 C12 129.6(3) . . ?
C20 C13 C12 107.5(2) . . ?
C15 C14 C13 114.5(2) . . ?
C15 C14 H14 122.8 . . ?
C13 C14 H14 122.8 . . ?
C14 C15 C18 122.2(2) . . ?
C14 C15 C16 129.9(2) . . ?
C18 C15 C16 107.8(2) . . ?
O3 C16 N2 125.9(2) . . ?
O3 C16 C15 128.0(2) . . ?
N2 C16 C15 106.1(2) . . ?
O4 C17 N2 125.3(2) . . ?
O4 C17 C18 128.5(2) . . ?
N2 C17 C18 106.2(2) . . ?
C19 C18 C15 123.5(2) . . ?
C19 C18 C17 128.7(2) . . ?
C15 C18 C17 107.7(2) . . ?
C20 C19 C18 113.9(2) . . ?
C20 C19 H19 123.1 . . ?
C18 C19 H19 123.1 . . ?
C19 C20 C13 123.0(2) . . ?
C19 C20 C21 128.6(3) . . ?
C13 C20 C21 108.4(2) . . ?
O1 C21 N1 125.6(2) . . ?
O1 C21 C20 128.6(3) . . ?
N1 C21 C20 105.8(2) . . ?
N2 C22 C23 113.0(2) . . ?
N2 C22 H22A 109.0 . . ?
C23 C22 H22A 109.0 . . ?
N2 C22 H22B 109.0 . . ?
C23 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
C22 C23 C32 112.0(2) . . ?
C22 C23 C30 110.0(2) . . ?
C32 C23 C30 108.7(2) . . ?
C22 C23 C24 108.4(2) . . ?
C32 C23 C24 108.5(2) . . ?
C30 C23 C24 109.2(2) . . ?
C25 C24 C23 110.0(2) . . ?
C25 C24 H24A 109.7 . . ?
C23 C24 H24A 109.7 . . ?
C25 C24 H24B 109.7 . . ?
C23 C24 H24B 109.7 . . ?
H24A C24 H24B 108.2 . . ?
C31 C25 C24 109.4(2) . . ?
C31 C25 C26 110.0(2) . . ?
C24 C25 C26 109.3(2) . . ?
C31 C25 H25 109.4 . . ?
C24 C25 H25 109.4 . . ?
C26 C25 H25 109.4 . . ?
C27 C26 C25 109.8(2) . . ?
C27 C26 H26A 109.7 . . ?
C25 C26 H26A 109.7 . . ?
C27 C26 H26B 109.7 . . ?
C25 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
C33 C27 C26 108.6(2) . . ?
C33 C27 C28 110.7(2) . . ?
C26 C27 C28 108.6(2) . . ?
C33 C27 C32 111.1(2) . . ?
C26 C27 C32 108.1(2) . . ?
C28 C27 C32 109.7(2) . . ?
C29 C28 C27 110.5(2) . . ?
C29 C28 H28A 109.6 . . ?
C27 C28 H28A 109.6 . . ?
C29 C28 H28B 109.6 . . ?
C27 C28 H28B 109.6 . . ?
H28A C28 H28B 108.1 . . ?
C28 C29 C31 109.6(2) . . ?
C28 C29 C30 108.6(2) . . ?
C31 C29 C30 109.9(2) . . ?
C28 C29 H29 109.6 . . ?
C31 C29 H29 109.6 . . ?
C30 C29 H29 109.6 . . ?
C29 C30 C23 110.6(2) . . ?
C29 C30 H30A 109.5 . . ?
C23 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C23 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
C29 C31 C25 109.2(2) . . ?
C29 C31 H31A 109.8 . . ?
C25 C31 H31A 109.8 . . ?
C29 C31 H31B 109.8 . . ?
C25 C31 H31B 109.8 . . ?
H31A C31 H31B 108.3 . . ?
C23 C32 C27 110.77(19) . . ?
C23 C32 H32A 109.5 . . ?
C27 C32 H32A 109.5 . . ?
C23 C32 H32B 109.5 . . ?
C27 C32 H32B 109.5 . . ?
H32A C32 H32B 108.1 . . ?
N3 C33 C27 114.0(2) . . ?
N3 C33 H33A 108.7 . . ?
C27 C33 H33A 108.7 . . ?
N3 C33 H33B 108.7 . . ?
C27 C33 H33B 108.7 . . ?
H33A C33 H33B 107.6 . . ?
O5 C34 N3 124.8(2) . . ?
O5 C34 C35 129.0(2) . . ?
N3 C34 C35 106.2(2) . . ?
C36 C35 C42 123.2(2) . . ?
C36 C35 C34 128.9(2) . . ?
C42 C35 C34 107.8(2) . . ?
C35 C36 C37 114.1(2) . . ?
C35 C36 H36 122.9 . . ?
C37 C36 H36 122.9 . . ?
C40 C37 C36 122.7(2) . . ?
C40 C37 C38 108.4(2) . . ?
C36 C37 C38 128.9(2) . . ?
O8 C38 N4 125.6(2) . . ?
O8 C38 C37 128.9(2) . . ?
N4 C38 C37 105.5(2) . . ?
O7 C39 N4 125.6(2) . . ?
O7 C39 C40 128.1(2) . . ?
N4 C39 C40 106.3(2) . . ?
C41 C40 C37 123.0(2) . . ?
C41 C40 C39 129.3(2) . . ?
C37 C40 C39 107.7(2) . . ?
C40 C41 C42 114.7(2) . . ?
C40 C41 H41 122.6 . . ?
C42 C41 H41 122.6 . . ?
C41 C42 C35 122.3(2) . . ?
C41 C42 C43 129.7(2) . . ?
C35 C42 C43 108.0(2) . . ?
O6 C43 N3 125.9(3) . . ?
O6 C43 C42 128.1(3) . . ?
N3 C43 C42 106.0(2) . . ?
N4 C44 C1 113.9(2) . . ?
N4 C44 H44A 108.8 . . ?
C1 C44 H44A 108.8 . . ?
N4 C44 H44B 108.8 . . ?
C1 C44 H44B 108.8 . . ?
H44A C44 H44B 107.7 . . ?
C12 N1 C21 111.8(2) . . ?
C12 N1 C11 125.4(2) . . ?
C21 N1 C11 122.7(2) . . ?
C16 N2 C17 111.8(2) . . ?
C16 N2 C22 126.3(2) . . ?
C17 N2 C22 121.7(2) . . ?
C43 N3 C34 111.8(2) . . ?
C43 N3 C33 126.1(2) . . ?
C34 N3 C33 122.0(2) . . ?
C39 N4 C38 111.9(2) . . ?
C39 N4 C44 125.2(2) . . ?
C38 N4 C44 122.8(2) . . ?
C2A C1A Br1A 111.9(5) . . ?
C2A C1A H1AA 109.2 . . ?
Br1A C1A H1AA 109.2 . . ?
C2A C1A H1AB 109.2 . . ?
Br1A C1A H1AB 109.2 . . ?
H1AA C1A H1AB 107.9 . . ?
C1A C2A Br2A 111.9(4) . . ?
C1A C2A H2AA 109.2 . . ?
Br2A C2A H2AA 109.2 . . ?
C1A C2A H2AC 109.2 . . ?
Br2A C2A H2AC 109.2 . . ?
H2AA C2A H2AC 107.9 . . ?
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
C1B C2B 1.500(9) . ?
C1B Br2B 1.974(7) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C2B Br1B 1.949(6) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C1C C2C 1.45(3) . ?
C1C Br2C 1.820(19) . ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
C2C Br1C 2.03(3) . ?
C2C H2CA 0.9900 . ?
C2C H2CB 0.9900 . ?
C1 C8 1.532(3) . ?
C1 C9 1.533(4) . ?
C1 C44 1.540(4) . ?
C1 C2 1.540(4) . ?
C2 C3 1.536(5) . ?
C2 H2A 0.9900 . ?
C2 H2AB 0.9900 . ?
C3 C4 1.532(5) . ?
C3 C10 1.536(4) . ?
C3 H3 1.0000 . ?
C4 C5 1.533(4) . ?
C4 H4A 0.9900 . ?
C4 H4AB 0.9900 . ?
C5 C9 1.532(4) . ?
C5 C6 1.538(4) . ?
C5 H5 1.0000 . ?
C6 C7 1.533(4) . ?
C6 H6A 0.9900 . ?
C6 H6AB 0.9900 . ?
C7 C8 1.536(4) . ?
C7 C11 1.539(4) . ?
C7 C10 1.542(4) . ?
C8 H8A 0.9900 . ?
C8 H8AB 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9AB 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N1 1.466(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 O2 1.213(4) . ?
C12 N1 1.388(4) . ?
C12 C13 1.497(3) . ?
C13 C14 1.391(4) . ?
C13 C20 1.392(4) . ?
C14 C15 1.390(4) . ?
C14 H14 0.9500 . ?
C15 C18 1.395(4) . ?
C15 C16 1.497(4) . ?
C16 O3 1.211(3) . ?
C16 N2 1.390(3) . ?
C17 O4 1.207(3) . ?
C17 N2 1.398(3) . ?
C17 C18 1.491(3) . ?
C18 C19 1.390(4) . ?
C19 C20 1.388(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.487(4) . ?
C21 O1 1.206(4) . ?
C21 N1 1.403(4) . ?
C22 N2 1.465(3) . ?
C22 C23 1.531(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C32 1.533(3) . ?
C23 C30 1.533(3) . ?
C23 C24 1.540(3) . ?
C24 C25 1.535(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C31 1.534(4) . ?
C25 C26 1.540(4) . ?
C25 H25 1.0000 . ?
C26 C27 1.539(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C33 1.535(4) . ?
C27 C28 1.540(3) . ?
C27 C32 1.541(3) . ?
C28 C29 1.527(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C31 1.533(4) . ?
C29 C30 1.533(3) . ?
C29 H29 1.0000 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 N3 1.464(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 O5 1.208(3) . ?
C34 N3 1.402(3) . ?
C34 C35 1.490(3) . ?
C35 C36 1.390(4) . ?
C35 C42 1.396(4) . ?
C36 C37 1.395(4) . ?
C36 H36 0.9500 . ?
C37 C40 1.392(3) . ?
C37 C38 1.493(4) . ?
C38 O8 1.201(3) . ?
C38 N4 1.406(3) . ?
C39 O7 1.211(3) . ?
C39 N4 1.391(3) . ?
C39 C40 1.495(3) . ?
C40 C41 1.386(4) . ?
C41 C42 1.391(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.497(4) . ?
C43 O6 1.210(3) . ?
C43 N3 1.394(3) . ?
C44 N4 1.466(3) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C1A C2A 1.361(9) . ?
C1A Br1A 1.948(7) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C2A Br2A 1.985(5) . ?
C2A H2AA 0.9900 . ?
C2A H2AC 0.9900 . ?
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
Br2B C1B C2B Br1B 175.5(3) . . . . ?
Br2C C1C C2C Br1C -173.4(9) . . . . ?
C8 C1 C2 C3 -59.5(3) . . . . ?
C9 C1 C2 C3 59.2(3) . . . . ?
C44 C1 C2 C3 -179.8(2) . . . . ?
C1 C2 C3 C4 -59.9(3) . . . . ?
C1 C2 C3 C10 60.1(3) . . . . ?
C10 C3 C4 C5 -60.3(3) . . . . ?
C2 C3 C4 C5 59.7(3) . . . . ?
C3 C4 C5 C9 -59.6(3) . . . . ?
C3 C4 C5 C6 60.4(3) . . . . ?
C9 C5 C6 C7 59.8(3) . . . . ?
C4 C5 C6 C7 -60.4(3) . . . . ?
C5 C6 C7 C8 -58.8(3) . . . . ?
C5 C6 C7 C11 178.2(2) . . . . ?
C5 C6 C7 C10 59.7(3) . . . . ?
C9 C1 C8 C7 -58.6(3) . . . . ?
C44 C1 C8 C7 178.8(2) . . . . ?
C2 C1 C8 C7 59.9(3) . . . . ?
C6 C7 C8 C1 58.8(3) . . . . ?
C11 C7 C8 C1 -178.3(2) . . . . ?
C10 C7 C8 C1 -59.8(3) . . . . ?
C4 C5 C9 C1 59.9(3) . . . . ?
C6 C5 C9 C1 -60.0(3) . . . . ?
C8 C1 C9 C5 59.1(3) . . . . ?
C44 C1 C9 C5 -178.6(2) . . . . ?
C2 C1 C9 C5 -59.3(3) . . . . ?
C4 C3 C10 C7 60.3(3) . . . . ?
C2 C3 C10 C7 -59.9(3) . . . . ?
C6 C7 C10 C3 -59.8(3) . . . . ?
C8 C7 C10 C3 59.2(3) . . . . ?
C11 C7 C10 C3 179.6(3) . . . . ?
C6 C7 C11 N1 69.9(3) . . . . ?
C8 C7 C11 N1 -52.0(3) . . . . ?
C10 C7 C11 N1 -170.9(3) . . . . ?
O2 C12 C13 C14 3.7(4) . . . . ?
N1 C12 C13 C14 -177.8(2) . . . . ?
O2 C12 C13 C20 -174.7(3) . . . . ?
N1 C12 C13 C20 3.8(3) . . . . ?
C20 C13 C14 C15 0.8(4) . . . . ?
C12 C13 C14 C15 -177.4(2) . . . . ?
C13 C14 C15 C18 0.1(4) . . . . ?
C13 C14 C15 C16 177.5(2) . . . . ?
C14 C15 C16 O3 -2.8(4) . . . . ?
C18 C15 C16 O3 174.9(3) . . . . ?
C14 C15 C16 N2 179.3(2) . . . . ?
C18 C15 C16 N2 -3.1(3) . . . . ?
C14 C15 C18 C19 -0.8(4) . . . . ?
C16 C15 C18 C19 -178.7(2) . . . . ?
C14 C15 C18 C17 177.9(2) . . . . ?
C16 C15 C18 C17 0.0(3) . . . . ?
O4 C17 C18 C19 3.5(4) . . . . ?
N2 C17 C18 C19 -178.3(2) . . . . ?
O4 C17 C18 C15 -175.1(2) . . . . ?
N2 C17 C18 C15 3.1(3) . . . . ?
C15 C18 C19 C20 0.6(4) . . . . ?
C17 C18 C19 C20 -177.8(2) . . . . ?
C18 C19 C20 C13 0.3(4) . . . . ?
C18 C19 C20 C21 179.8(2) . . . . ?
C14 C13 C20 C19 -1.0(4) . . . . ?
C12 C13 C20 C19 177.5(2) . . . . ?
C14 C13 C20 C21 179.4(2) . . . . ?
C12 C13 C20 C21 -2.0(3) . . . . ?
C19 C20 C21 O1 0.3(5) . . . . ?
C13 C20 C21 O1 179.8(3) . . . . ?
C19 C20 C21 N1 -179.9(2) . . . . ?
C13 C20 C21 N1 -0.4(3) . . . . ?
N2 C22 C23 C32 51.6(3) . . . . ?
N2 C22 C23 C30 -69.4(3) . . . . ?
N2 C22 C23 C24 171.2(2) . . . . ?
C22 C23 C24 C25 178.6(2) . . . . ?
C32 C23 C24 C25 -59.6(3) . . . . ?
C30 C23 C24 C25 58.8(3) . . . . ?
C23 C24 C25 C31 -60.5(3) . . . . ?
C23 C24 C25 C26 60.0(3) . . . . ?
C31 C25 C26 C27 59.8(3) . . . . ?
C24 C25 C26 C27 -60.3(3) . . . . ?
C25 C26 C27 C33 -179.4(2) . . . . ?
C25 C26 C27 C28 -59.0(3) . . . . ?
C25 C26 C27 C32 59.9(3) . . . . ?
C33 C27 C28 C29 178.8(2) . . . . ?
C26 C27 C28 C29 59.7(3) . . . . ?
C32 C27 C28 C29 -58.2(3) . . . . ?
C27 C28 C29 C31 -60.5(3) . . . . ?
C27 C28 C29 C30 59.6(3) . . . . ?
C28 C29 C30 C23 -61.0(3) . . . . ?
C31 C29 C30 C23 58.8(3) . . . . ?
C22 C23 C30 C29 -176.8(2) . . . . ?
C32 C23 C30 C29 60.2(3) . . . . ?
C24 C23 C30 C29 -57.9(3) . . . . ?
C28 C29 C31 C25 59.7(3) . . . . ?
C30 C29 C31 C25 -59.6(3) . . . . ?
C24 C25 C31 C29 60.5(3) . . . . ?
C26 C25 C31 C29 -59.6(3) . . . . ?
C22 C23 C32 C27 180.0(2) . . . . ?
C30 C23 C32 C27 -58.2(3) . . . . ?
C24 C23 C32 C27 60.4(3) . . . . ?
C33 C27 C32 C23 -179.8(2) . . . . ?
C26 C27 C32 C23 -60.7(3) . . . . ?
C28 C27 C32 C23 57.5(3) . . . . ?
C26 C27 C33 N3 -170.1(2) . . . . ?
C28 C27 C33 N3 70.9(3) . . . . ?
C32 C27 C33 N3 -51.2(3) . . . . ?
O5 C34 C35 C36 -1.3(5) . . . . ?
N3 C34 C35 C36 179.3(3) . . . . ?
O5 C34 C35 C42 177.1(3) . . . . ?
N3 C34 C35 C42 -2.4(3) . . . . ?
C42 C35 C36 C37 -0.3(4) . . . . ?
C34 C35 C36 C37 177.8(2) . . . . ?
C35 C36 C37 C40 0.9(4) . . . . ?
C35 C36 C37 C38 -177.8(2) . . . . ?
C40 C37 C38 O8 -174.4(3) . . . . ?
C36 C37 C38 O8 4.5(5) . . . . ?
C40 C37 C38 N4 3.9(3) . . . . ?
C36 C37 C38 N4 -177.2(3) . . . . ?
C36 C37 C40 C41 -1.2(4) . . . . ?
C38 C37 C40 C41 177.8(2) . . . . ?
C36 C37 C40 C39 179.4(2) . . . . ?
C38 C37 C40 C39 -1.6(3) . . . . ?
O7 C39 C40 C41 -1.1(5) . . . . ?
N4 C39 C40 C41 179.3(3) . . . . ?
O7 C39 C40 C37 178.2(3) . . . . ?
N4 C39 C40 C37 -1.3(3) . . . . ?
C37 C40 C41 C42 0.7(4) . . . . ?
C39 C40 C41 C42 179.9(3) . . . . ?
C40 C41 C42 C35 0.0(4) . . . . ?
C40 C41 C42 C43 -178.2(3) . . . . ?
C36 C35 C42 C41 -0.1(4) . . . . ?
C34 C35 C42 C41 -178.6(2) . . . . ?
C36 C35 C42 C43 178.4(2) . . . . ?
C34 C35 C42 C43 0.0(3) . . . . ?
C41 C42 C43 O6 1.1(5) . . . . ?
C35 C42 C43 O6 -177.3(3) . . . . ?
C41 C42 C43 N3 -179.2(3) . . . . ?
C35 C42 C43 N3 2.4(3) . . . . ?
C8 C1 C44 N4 51.3(3) . . . . ?
C9 C1 C44 N4 -70.0(3) . . . . ?
C2 C1 C44 N4 170.3(2) . . . . ?
O2 C12 N1 C21 174.3(2) . . . . ?
C13 C12 N1 C21 -4.2(3) . . . . ?
O2 C12 N1 C11 -1.9(4) . . . . ?
C13 C12 N1 C11 179.6(2) . . . . ?
O1 C21 N1 C12 -177.3(3) . . . . ?
C20 C21 N1 C12 3.0(3) . . . . ?
O1 C21 N1 C11 -1.0(4) . . . . ?
C20 C21 N1 C11 179.3(2) . . . . ?
C7 C11 N1 C12 -90.9(3) . . . . ?
C7 C11 N1 C21 93.3(3) . . . . ?
O3 C16 N2 C17 -172.8(2) . . . . ?
C15 C16 N2 C17 5.2(3) . . . . ?
O3 C16 N2 C22 2.7(4) . . . . ?
C15 C16 N2 C22 -179.3(2) . . . . ?
O4 C17 N2 C16 173.0(2) . . . . ?
C18 C17 N2 C16 -5.3(3) . . . . ?
O4 C17 N2 C22 -2.7(4) . . . . ?
C18 C17 N2 C22 179.1(2) . . . . ?
C23 C22 N2 C16 89.9(3) . . . . ?
C23 C22 N2 C17 -95.0(3) . . . . ?
O6 C43 N3 C34 175.6(3) . . . . ?
C42 C43 N3 C34 -4.1(3) . . . . ?
O6 C43 N3 C33 -0.7(4) . . . . ?
C42 C43 N3 C33 179.6(2) . . . . ?
O5 C34 N3 C43 -175.4(3) . . . . ?
C35 C34 N3 C43 4.1(3) . . . . ?
O5 C34 N3 C33 1.1(4) . . . . ?
C35 C34 N3 C33 -179.5(2) . . . . ?
C27 C33 N3 C43 -93.0(3) . . . . ?
C27 C33 N3 C34 91.0(3) . . . . ?
O7 C39 N4 C38 -175.5(3) . . . . ?
C40 C39 N4 C38 4.0(3) . . . . ?
O7 C39 N4 C44 1.5(4) . . . . ?
C40 C39 N4 C44 -178.9(2) . . . . ?
O8 C38 N4 C39 173.5(3) . . . . ?
C37 C38 N4 C39 -4.9(3) . . . . ?
O8 C38 N4 C44 -3.7(4) . . . . ?
C37 C38 N4 C44 177.9(2) . . . . ?
C1 C44 N4 C39 89.3(3) . . . . ?
C1 C44 N4 C38 -93.9(3) . . . . ?
Br1A C1A C2A Br2A -179.9(3) . . . . ?
