#------------------------------------------------------------------------------
#$Date: 2023-10-01 00:56:11 +0300 (Sun, 01 Oct 2023) $
#$Revision: 286605 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/21/7132165.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_7132165
loop_
_publ_author_name
'Fang, Xiangdong'
_publ_section_title
;
 Copper-Catalyzed Nitration of Electron-Deficient BN-Naphthalene
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D3CC04359B
_journal_year                    2023
_chemical_formula_moiety         'C8 H5 B Br2 N2 O2'
_chemical_formula_sum            'C8 H5 B Br2 N2 O2'
_chemical_formula_weight         331.77
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2021-04-13
_audit_creation_method
;
FinalCif V85 by Daniel Kratzert, Freiburg 2021,
https://github.com/dkratzert/FinalCif
;
_audit_update_record
;
2023-08-23 deposited with the CCDC.	2023-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                98.209(4)
_cell_angle_beta                 97.619(4)
_cell_angle_gamma                98.727(4)
_cell_formula_units_Z            6
_cell_length_a                   10.6162(12)
_cell_length_b                   10.7945(11)
_cell_length_c                   13.7859(16)
_cell_measurement_reflns_used    6992
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      25.26
_cell_measurement_theta_min      2.65
_cell_volume                     1526.2(3)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      190.0
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15784
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.351
_diffrn_reflns_theta_min         2.647
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.944
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5135
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1130 before and 0.0572 after correction.
The Ratio of minimum to maximum transmission is 0.6891.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.166
_exptl_crystal_description       block
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.748
_refine_diff_density_min         -0.823
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     802
_refine_ls_number_reflns         5532
_refine_ls_number_restraints     1467
_refine_ls_restrained_S_all      0.930
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0581
_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)+(0.0858P)²+11.2837P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1562
_refine_ls_wR_factor_ref         0.1685
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4474
_reflns_number_total             5532
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc04359b2.cif
_cod_data_source_block           210322b_a
_cod_database_code               7132165
_shelx_shelxl_version_number     2018/3
_olex2_submission_special_instructions 'No special instructions were received'
_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   0.382
_shelx_estimated_absorpt_t_max   0.504
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.8629(14)
 0.1371(14)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Restrained distances
 N4A-O4A
 1.24 with sigma of 0.01
 C10-C11 \\sim C10-C9
 with sigma of 0.01
 C14-N4 \\sim C11A-N4A
 with sigma of 0.01
 C22-N6 \\sim C19A-N6A
 with sigma of 0.02
 C6-N2 \\sim C3A-N2A
 with sigma of 0.01
 N4A-O3A \\sim N4A-O4A \\sim N4-O3 \\sim N4-O4
 with sigma of 0.006
 N6A-O5A \\sim N6A-O6A
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.02 and sigma
for terminal atoms of 0.04 within 2A
Uanis(Br1A) \\sim Ueq: with sigma of 0.006 and sigma for terminal atoms of 0.012
Uanis(Br4A) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
Uanis(O6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N6A) \\sim Ueq, Uanis(O3A) \\sim Ueq, Uanis(O4A) \\sim Ueq, Uanis(O2A)
\\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
Uanis(O1A) \\sim Ueq: with sigma of 0.006 and sigma for terminal atoms of 0.012
5. Same fragment restrains
{C9, C10, C11, C12, B2, N3, C13, C14, C15, C16, Br3, Br4} sigma for 1-2: 0.02,
1-3: 0.04
as in
{C9A, C10A, C11A, C12A, B2A, N3A, C13A, C14A, C15A, C16A, Br3A, Br4A}
{C17, C18, C19, C20, B3, N5, C21, C22, C23, C24, Br5, Br6} sigma for 1-2: 0.02,
1-3: 0.04
as in
{C17A, C18A, C19A, C20A, B3A, N5A, C21A, C22A, C23A, C24A, Br5A, Br6A}
{C1, C2, C3, C4, B1, N1, C5, C6, C7, C8, Br1, Br2} sigma for 1-2: 0.02, 1-3:
0.04
as in
{C1A, C2A, C3A, C4A, B1A, N1A, C5A, C6A, C7A, C8A, Br1A, Br2A}
6. Others
 Sof(C1A)=Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(C4A)=Sof(H4A)=Sof(B1A)=Sof(N1A)=
 Sof(C5A)=Sof(H5A)=Sof(C6A)=Sof(H6A)=Sof(C7A)=Sof(H7A)=Sof(C8A)=Sof(Br1A)=
 Sof(Br2A)=Sof(N2A)=Sof(O1A)=Sof(O2A)=1-FVAR(1)
 Sof(C1)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=Sof(B1)=Sof(N1)=
 Sof(C5)=Sof(H5)=Sof(C6)=Sof(C7)=Sof(H7)=Sof(C8)=Sof(Br1)=Sof(Br2)=Sof(N2)=
 Sof(O1)=Sof(O2)=FVAR(1)
 Sof(C17A)=Sof(C18A)=Sof(H18A)=Sof(C19A)=Sof(C20A)=Sof(H20A)=Sof(B3A)=Sof(N5A)=
 Sof(C21A)=Sof(H21A)=Sof(C22A)=Sof(H22A)=Sof(C23A)=Sof(H23A)=Sof(C24A)=
 Sof(Br5A)=Sof(Br6A)=Sof(N6A)=Sof(O5A)=Sof(O6A)=1-FVAR(2)
 Sof(C17)=Sof(C18)=Sof(H18)=Sof(C19)=Sof(H19)=Sof(C20)=Sof(H20)=Sof(B3)=
 Sof(N5)=Sof(C21)=Sof(H21)=Sof(C22)=Sof(C23)=Sof(H23)=Sof(C24)=Sof(Br5)=
 Sof(Br6)=Sof(N6)=Sof(O5)=Sof(O6)=FVAR(2)
 Sof(C9A)=Sof(C10A)=Sof(H10A)=Sof(C11A)=Sof(C12A)=Sof(H12A)=Sof(B2A)=Sof(N3A)=
 Sof(C13A)=Sof(H13A)=Sof(C14A)=Sof(H14A)=Sof(C15A)=Sof(H15A)=Sof(C16A)=
 Sof(Br3A)=Sof(Br4A)=Sof(N4A)=Sof(O3A)=Sof(O4A)=1-FVAR(3)
 Sof(C9)=Sof(C10)=Sof(H10)=Sof(C11)=Sof(H11)=Sof(C12)=Sof(H12)=Sof(B2)=Sof(N3)=
 Sof(C13)=Sof(H13)=Sof(C14)=Sof(C15)=Sof(H15)=Sof(C16)=Sof(Br3)=Sof(Br4)=
 Sof(N4)=Sof(O3)=Sof(O4)=FVAR(3)
7.a Free rotating group:
 N6A(O5A,O6A)
7.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C13(H13), C15(H15), C10A(H10A), C12A(H12A),
 C13A(H13A), C14A(H14A), C15A(H15A), C18(H18), C19(H19), C20(H20), C21(H21),
 C23(H23), C18A(H18A), C20A(H20A), C21A(H21A), C22A(H22A), C23A(H23A), C2(H2),
 C3(H3), C4(H4), C5(H5), C7(H7), C2A(H2A), C4A(H4A), C5A(H5A), C6A(H6A),
 C7A(H7A)
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C9 C 0.3704(11) 0.7946(11) 0.3827(8) 0.038(2) Uani 0.927(4) 1 d D U P A 1
C10 C 0.3119(11) 0.8954(12) 0.4177(11) 0.044(3) Uani 0.927(4) 1 d D U P A 1
H10 H 0.342722 0.943020 0.482186 0.053 Uiso 0.927(4) 1 calc R U P A 1
C11 C 0.2075(12) 0.9268(12) 0.3582(8) 0.045(3) Uani 0.927(4) 1 d D U P A 1
H11 H 0.167722 0.994552 0.384512 0.054 Uiso 0.927(4) 1 calc R U P A 1
C12 C 0.1600(13) 0.8634(14) 0.2628(9) 0.040(3) Uani 0.927(4) 1 d D U P A 1
H12 H 0.091632 0.890010 0.223722 0.048 Uiso 0.927(4) 1 calc R U P A 1
B2 B 0.3170(15) 0.7158(15) 0.2793(10) 0.033(2) Uani 0.927(4) 1 d D U P A 1
N3 N 0.2130(9) 0.7609(9) 0.2248(7) 0.0343(18) Uani 0.927(4) 1 d D U P A 1
C13 C 0.1591(12) 0.7038(14) 0.1292(8) 0.036(2) Uani 0.927(4) 1 d D U P A 1
H13 H 0.091547 0.735872 0.093858 0.043 Uiso 0.927(4) 1 calc R U P A 1
C14 C 0.2038(11) 0.6011(11) 0.0859(7) 0.035(2) Uani 0.927(4) 1 d D U P A 1
C15 C 0.3003(12) 0.5463(12) 0.1323(8) 0.038(3) Uani 0.927(4) 1 d D U P A 1
H15 H 0.324334 0.471966 0.099545 0.045 Uiso 0.927(4) 1 calc R U P A 1
C16 C 0.3580(10) 0.5988(10) 0.2223(8) 0.032(2) Uani 0.927(4) 1 d D U P A 1
Br3 Br 0.48732(13) 0.51428(13) 0.28329(9) 0.0473(4) Uani 0.927(4) 1 d D U P A 1
Br4 Br 0.51601(16) 0.7690(2) 0.46912(12) 0.0496(4) Uani 0.927(4) 1 d D U P A 1
N4 N 0.1433(9) 0.5463(8) -0.0167(7) 0.044(2) Uani 0.927(4) 1 d D U P A 1
O3 O 0.1703(12) 0.4443(11) -0.0543(8) 0.060(3) Uani 0.927(4) 1 d D U P A 1
O4 O 0.0695(9) 0.6048(9) -0.0628(7) 0.054(3) Uani 0.927(4) 1 d D U P A 1
C9A C 0.254(9) 0.844(9) 0.332(5) 0.038(5) Uani 0.073(4) 1 d D U P A 2
C10A C 0.147(14) 0.883(14) 0.284(8) 0.039(6) Uani 0.073(4) 1 d D U P A 2
H10A H 0.117942 0.956673 0.312136 0.047 Uiso 0.073(4) 1 calc R U P A 2
C11A C 0.084(8) 0.813(8) 0.192(5) 0.036(6) Uani 0.073(4) 1 d D U P A 2
C12A C 0.134(13) 0.719(13) 0.139(6) 0.035(6) Uani 0.073(4) 1 d D U P A 2
H12A H 0.101488 0.689138 0.070449 0.042 Uiso 0.073(4) 1 calc R U P A 2
B2A B 0.306(15) 0.730(13) 0.281(8) 0.035(5) Uani 0.073(4) 1 d D U P A 2
N3A N 0.231(7) 0.668(7) 0.187(4) 0.035(5) Uani 0.073(4) 1 d D U P A 2
C13A C 0.251(11) 0.553(9) 0.139(7) 0.035(6) Uani 0.073(4) 1 d D U P A 2
H13A H 0.193811 0.509086 0.081514 0.042 Uiso 0.073(4) 1 calc R U P A 2
C14A C 0.355(9) 0.503(8) 0.176(5) 0.035(7) Uani 0.073(4) 1 d D U P A 2
H14A H 0.382762 0.437948 0.134622 0.042 Uiso 0.073(4) 1 calc R U P A 2
C15A C 0.420(10) 0.543(6) 0.273(5) 0.037(8) Uani 0.073(4) 1 d D U P A 2
H15A H 0.468316 0.489815 0.305274 0.044 Uiso 0.073(4) 1 calc R U P A 2
C16A C 0.414(8) 0.658(7) 0.317(5) 0.036(6) Uani 0.073(4) 1 d D U P A 2
Br3A Br 0.520(2) 0.714(2) 0.4450(18) 0.061(7) Uani 0.073(4) 1 d D U P A 2
Br4A Br 0.3167(16) 0.9390(17) 0.4615(13) 0.042(5) Uani 0.073(4) 1 d D U P A 2
N4A N -0.015(8) 0.873(8) 0.139(5) 0.034(12) Uani 0.073(4) 1 d D U P A 2
O3A O -0.044(12) 0.855(12) 0.047(5) 0.03(2) Uani 0.073(4) 1 d D U P A 2
O4A O -0.083(10) 0.945(9) 0.175(9) 0.04(2) Uani 0.073(4) 1 d D U P A 2
C17 C 0.0115(11) 0.7583(11) 0.4951(7) 0.037(2) Uani 0.924(4) 1 d D U P B 1
C18 C -0.0904(16) 0.7870(15) 0.4382(11) 0.044(3) Uani 0.924(4) 1 d D U P B 1
H18 H -0.130991 0.854633 0.463394 0.053 Uiso 0.924(4) 1 calc R U P B 1
C19 C -0.1384(13) 0.7167(12) 0.3403(9) 0.046(3) Uani 0.924(4) 1 d D U P B 1
H19 H -0.207889 0.740679 0.300482 0.055 Uiso 0.924(4) 1 calc R U P B 1
C20 C -0.0860(15) 0.6177(12) 0.3046(8) 0.044(3) Uani 0.924(4) 1 d D U P B 1
H20 H -0.121846 0.570875 0.240660 0.053 Uiso 0.924(4) 1 calc R U P B 1
B3 B 0.0763(16) 0.6470(15) 0.4599(9) 0.033(2) Uani 0.924(4) 1 d D U P B 1
N5 N 0.0190(9) 0.5810(9) 0.3579(6) 0.0351(19) Uani 0.924(4) 1 d D U P B 1
C21 C 0.0626(13) 0.4778(11) 0.3129(8) 0.036(3) Uani 0.924(4) 1 d D U P B 1
H21 H 0.024395 0.438650 0.247286 0.044 Uiso 0.924(4) 1 calc R U P B 1
C22 C 0.1608(11) 0.4306(11) 0.3616(8) 0.036(2) Uani 0.924(4) 1 d D U P B 1
C23 C 0.2232(12) 0.4844(12) 0.4582(8) 0.033(2) Uani 0.924(4) 1 d D U P B 1
H23 H 0.291064 0.448699 0.489342 0.040 Uiso 0.924(4) 1 calc R U P B 1
C24 C 0.1855(10) 0.5881(10) 0.5067(7) 0.031(2) Uani 0.924(4) 1 d D U P B 1
Br5 Br 0.27252(12) 0.65065(12) 0.63833(8) 0.0445(4) Uani 0.924(4) 1 d D U P B 1
Br6 Br 0.0686(2) 0.86682(18) 0.62069(13) 0.0524(5) Uani 0.924(4) 1 d D U P B 1
N6 N 0.2014(10) 0.3186(10) 0.3112(8) 0.045(2) Uani 0.924(4) 1 d D U P B 1
O5 O 0.2678(11) 0.2624(10) 0.3578(8) 0.056(3) Uani 0.924(4) 1 d . U P B 1
O6 O 0.1639(12) 0.2858(10) 0.2220(8) 0.064(3) Uani 0.924(4) 1 d . U P B 1
C17A C -0.046(10) 0.697(9) 0.386(4) 0.039(5) Uani 0.076(4) 1 d D U P B 2
C18A C -0.088(15) 0.648(15) 0.289(5) 0.041(6) Uani 0.076(4) 1 d D U P B 2
H18A H -0.157051 0.678452 0.254167 0.049 Uiso 0.076(4) 1 calc R U P B 2
C19A C -0.032(10) 0.549(10) 0.239(4) 0.039(6) Uani 0.076(4) 1 d D U P B 2
C20A C 0.064(12) 0.505(12) 0.290(4) 0.037(6) Uani 0.076(4) 1 d D U P B 2
H20A H 0.107943 0.447483 0.254064 0.044 Uiso 0.076(4) 1 calc R U P B 2
B3A B 0.062(16) 0.651(15) 0.448(6) 0.035(5) Uani 0.076(4) 1 d D U P B 2
N5A N 0.103(7) 0.539(6) 0.392(3) 0.035(5) Uani 0.076(4) 1 d D U P B 2
C21A C 0.211(12) 0.493(13) 0.430(5) 0.033(6) Uani 0.076(4) 1 d D U P B 2
H21A H 0.241224 0.427337 0.391440 0.040 Uiso 0.076(4) 1 calc R U P B 2
C22A C 0.273(8) 0.545(10) 0.524(5) 0.038(7) Uani 0.076(4) 1 d D U P B 2
H22A H 0.359494 0.534041 0.542758 0.045 Uiso 0.076(4) 1 calc R U P B 2
C23A C 0.213(10) 0.615(8) 0.593(4) 0.039(8) Uani 0.076(4) 1 d D U P B 2
H23A H 0.236184 0.617455 0.662518 0.047 Uiso 0.076(4) 1 calc R U P B 2
C24A C 0.121(9) 0.680(7) 0.558(4) 0.038(6) Uani 0.076(4) 1 d D U P B 2
Br5A Br 0.106(2) 0.831(2) 0.6425(18) 0.054(6) Uani 0.076(4) 1 d D U P B 2
Br6A Br -0.129(2) 0.829(2) 0.4411(14) 0.054(5) Uani 0.076(4) 1 d D U P B 2
N6A N -0.068(9) 0.495(8) 0.134(3) 0.034(11) Uani 0.076(4) 1 d DG U P B 2
O5A O -0.028(10) 0.396(8) 0.101(7) 0.039(19) Uiso 0.076(4) 1 d DG U P B 2
O6A O -0.138(11) 0.544(10) 0.077(7) 0.03(2) Uiso 0.076(4) 1 d DG U P B 2
C1 C 0.5440(12) 0.8588(11) 0.1412(8) 0.039(2) Uani 0.915(4) 1 d D U P C 1
C2 C 0.5884(15) 0.9274(13) 0.2300(10) 0.040(3) Uani 0.915(4) 1 d D U P C 1
H2 H 0.660332 0.907288 0.269690 0.049 Uiso 0.915(4) 1 calc R U P C 1
C3 C 0.5291(13) 1.0323(12) 0.2674(9) 0.045(3) Uani 0.915(4) 1 d D U P C 1
H3 H 0.563900 1.079867 0.331319 0.054 Uiso 0.915(4) 1 calc R U P C 1
C4 C 0.4271(13) 1.0655(14) 0.2158(9) 0.037(2) Uani 0.915(4) 1 d D U P C 1
H4 H 0.389800 1.133827 0.244325 0.045 Uiso 0.915(4) 1 calc R U P C 1
B1 B 0.4273(14) 0.8923(14) 0.0740(9) 0.033(2) Uani 0.915(4) 1 d D U P C 1
N1 N 0.3748(9) 1.0002(9) 0.1202(7) 0.0358(19) Uani 0.915(4) 1 d D U P C 1
C5 C 0.2749(12) 1.0432(13) 0.0717(8) 0.033(2) Uani 0.915(4) 1 d D U P C 1
H5 H 0.244375 1.114521 0.103052 0.039 Uiso 0.915(4) 1 calc R U P C 1
C6 C 0.2181(11) 0.9860(11) -0.0209(8) 0.038(2) Uani 0.915(4) 1 d D U P C 1
C7 C 0.2580(12) 0.8820(12) -0.0741(8) 0.034(2) Uani 0.915(4) 1 d D U P C 1
H7 H 0.215923 0.846388 -0.139551 0.041 Uiso 0.915(4) 1 calc R U P C 1
C8 C 0.3586(11) 0.8324(11) -0.0304(8) 0.033(2) Uani 0.915(4) 1 d D U P C 1
Br1 Br 0.6332(2) 0.7255(2) 0.09910(15) 0.0457(4) Uani 0.915(4) 1 d D U P C 1
Br2 Br 0.40183(13) 0.69025(12) -0.10695(8) 0.0428(4) Uani 0.915(4) 1 d D U P C 1
N2 N 0.1132(10) 1.0424(10) -0.0706(8) 0.044(2) Uani 0.915(4) 1 d D U P C 1
O1 O 0.0700(11) 1.1267(11) -0.0220(9) 0.055(3) Uani 0.915(4) 1 d . U P C 1
O2 O 0.0761(12) 1.0039(13) -0.1577(8) 0.069(4) Uani 0.915(4) 1 d . U P C 1
C1A C 0.485(7) 0.975(8) 0.200(4) 0.039(5) Uani 0.085(4) 1 d D U P C 2
C2A C 0.442(10) 1.076(11) 0.240(8) 0.039(6) Uani 0.085(4) 1 d D U P C 2
H2A H 0.492031 1.133505 0.295427 0.047 Uiso 0.085(4) 1 calc R U P C 2
C3A C 0.317(7) 1.097(8) 0.198(4) 0.037(6) Uani 0.085(4) 1 d D U P C 2
C4A C 0.272(12) 1.058(12) 0.100(5) 0.036(6) Uani 0.085(4) 1 d D U P C 2
H4A H 0.209434 1.098428 0.067062 0.043 Uiso 0.085(4) 1 calc R U P C 2
B1A B 0.424(11) 0.901(11) 0.095(5) 0.035(5) Uani 0.085(4) 1 d D U P C 2
N1A N 0.319(7) 0.958(7) 0.048(4) 0.035(5) Uani 0.085(4) 1 d D U P C 2
C5A C 0.257(10) 0.910(11) -0.045(5) 0.034(6) Uani 0.085(4) 1 d D U P C 2
H5A H 0.184259 0.942836 -0.071912 0.041 Uiso 0.085(4) 1 calc R U P C 2
C6A C 0.300(7) 0.815(8) -0.101(4) 0.034(7) Uani 0.085(4) 1 d D U P C 2
H6A H 0.246054 0.769703 -0.159723 0.041 Uiso 0.085(4) 1 calc R U P C 2
C7A C 0.422(7) 0.784(9) -0.074(3) 0.035(8) Uani 0.085(4) 1 d D U P C 2
H7A H 0.470592 0.753665 -0.122229 0.042 Uiso 0.085(4) 1 calc R U P C 2
C8A C 0.468(8) 0.798(8) 0.026(3) 0.036(6) Uani 0.085(4) 1 d D U P C 2
Br1A Br 0.6380(17) 0.9359(18) 0.2681(15) 0.054(5) Uani 0.085(4) 1 d D U P C 2
Br2A Br 0.602(2) 0.706(2) 0.059(2) 0.060(6) Uani 0.085(4) 1 d D U P C 2
N2A N 0.262(10) 1.210(7) 0.236(8) 0.044(12) Uani 0.085(4) 1 d D U P C 2
O1A O 0.159(12) 1.260(12) 0.177(10) 0.06(2) Uani 0.085(4) 1 d . U P C 2
O2A O 0.313(9) 1.296(9) 0.335(7) 0.030(18) Uani 0.085(4) 1 d . U P C 2
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'
O O 0.0106 0.0060 '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
C10 C9 B2 119.3(10) . . ?
C10 C9 Br4 115.3(9) . . ?
B2 C9 Br4 125.3(8) . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.2(13) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 118.6 . . ?
C12 C11 C10 122.8(11) . . ?
C12 C11 H11 118.6 . . ?
C11 C12 H12 120.3 . . ?
C11 C12 N3 119.4(11) . . ?
N3 C12 H12 120.3 . . ?
C9 B2 C16 131.3(10) . . ?
N3 B2 C9 114.6(10) . . ?
N3 B2 C16 114.0(9) . . ?
C12 N3 B2 123.5(10) . . ?
C13 N3 C12 115.1(10) . . ?
C13 N3 B2 121.4(9) . . ?
N3 C13 H13 120.3 . . ?
C14 C13 N3 119.4(10) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 C15 124.3(10) . . ?
C13 C14 N4 116.4(9) . . ?
C15 C14 N4 119.3(10) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 C14 119.1(11) . . ?
C16 C15 H15 120.5 . . ?
B2 C16 Br3 121.6(8) . . ?
C15 C16 B2 121.7(10) . . ?
C15 C16 Br3 116.5(9) . . ?
O3 N4 C14 118.2(9) . . ?
O3 N4 O4 122.6(10) . . ?
O4 N4 C14 119.2(8) . . ?
C10A C9A B2A 119(2) . . ?
C10A C9A Br4A 114(2) . . ?
B2A C9A Br4A 127(2) . . ?
C9A C10A H10A 120.2 . . ?
C9A C10A C11A 120(3) . . ?
C11A C10A H10A 120.2 . . ?
C10A C11A N4A 116(5) . . ?
C12A C11A C10A 123(3) . . ?
C12A C11A N4A 119(5) . . ?
C11A C12A H12A 120.7 . . ?
C11A C12A N3A 119(3) . . ?
N3A C12A H12A 120.7 . . ?
C9A B2A C16A 132(3) . . ?
N3A B2A C9A 115(3) . . ?
N3A B2A C16A 113(2) . . ?
C12A N3A B2A 123(3) . . ?
C13A N3A C12A 115(3) . . ?
C13A N3A B2A 122(3) . . ?
N3A C13A H13A 120.6 . . ?
C14A C13A N3A 119(3) . . ?
C14A C13A H13A 120.6 . . ?
C13A C14A H14A 118.8 . . ?
C13A C14A C15A 122(3) . . ?
C15A C14A H14A 118.8 . . ?
C14A C15A H15A 120.8 . . ?
C16A C15A C14A 118(3) . . ?
C16A C15A H15A 120.8 . . ?
B2A C16A Br3A 121(2) . . ?
C15A C16A B2A 121(3) . . ?
C15A C16A Br3A 116(3) . . ?
O3A N4A C11A 124(8) . . ?
O4A N4A C11A 128(8) . . ?
O4A N4A O3A 108(9) . . ?
C18 C17 B3 121.5(11) . . ?
C18 C17 Br6 115.7(10) . . ?
B3 C17 Br6 122.8(8) . . ?
C17 C18 H18 119.4 . . ?
C17 C18 C19 121.1(15) . . ?
C19 C18 H18 119.4 . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.5(13) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 118.8 . . ?
C19 C20 N5 122.4(11) . . ?
N5 C20 H20 118.8 . . ?
N5 B3 C17 112.9(10) . . ?
N5 B3 C24 113.1(10) . . ?
C24 B3 C17 134.0(9) . . ?
C20 N5 B3 121.5(10) . . ?
C21 N5 C20 116.4(9) . . ?
C21 N5 B3 122.1(10) . . ?
N5 C21 H21 119.7 . . ?
C22 C21 N5 120.5(10) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 C23 123.0(10) . . ?
C21 C22 N6 118.3(10) . . ?
C23 C22 N6 118.8(10) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 C22 119.5(10) . . ?
C24 C23 H23 120.3 . . ?
B3 C24 Br5 121.9(8) . . ?
C23 C24 B3 121.8(9) . . ?
C23 C24 Br5 116.2(8) . . ?
O5 N6 C22 119.1(10) . . ?
O5 N6 O6 122.6(11) . . ?
O6 N6 C22 118.4(10) . . ?
C18A C17A B3A 123(2) . . ?
C18A C17A Br6A 116(2) . . ?
B3A C17A Br6A 122(2) . . ?
C17A C18A H18A 119.5 . . ?
C17A C18A C19A 121(3) . . ?
C19A C18A H18A 119.5 . . ?
C18A C19A N6A 124(4) . . ?
C20A C19A C18A 119(3) . . ?
C20A C19A N6A 116(4) . . ?
C19A C20A H20A 118.2 . . ?
C19A C20A N5A 124(3) . . ?
N5A C20A H20A 118.2 . . ?
N5A B3A C17A 112(2) . . ?
N5A B3A C24A 114(3) . . ?
C24A B3A C17A 134(3) . . ?
C20A N5A B3A 120(3) . . ?
C21A N5A C20A 115(3) . . ?
C21A N5A B3A 121(3) . . ?
N5A C21A H21A 120.5 . . ?
C22A C21A N5A 119(3) . . ?
C22A C21A H21A 120.5 . . ?
C21A C22A H22A 119.0 . . ?
C21A C22A C23A 122(3) . . ?
C23A C22A H22A 119.0 . . ?
C22A C23A H23A 121.0 . . ?
C24A C23A C22A 118(3) . . ?
C24A C23A H23A 121.1 . . ?
B3A C24A Br5A 123(3) . . ?
C23A C24A B3A 120(2) . . ?
C23A C24A Br5A 115(3) . . ?
O5A N6A C19A 119(7) . . ?
O6A N6A C19A 121(7) . . ?
O6A N6A O5A 119.7 . . ?
C2 C1 B1 120.2(12) . . ?
C2 C1 Br1 116.8(10) . . ?
B1 C1 Br1 122.9(8) . . ?
C1 C2 H2 119.5 . . ?
C1 C2 C3 120.9(14) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 H3 118.6 . . ?
C4 C3 C2 122.7(12) . . ?
C4 C3 H3 118.6 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 N1 120.6(11) . . ?
N1 C4 H4 119.7 . . ?
N1 B1 C1 113.9(10) . . ?
N1 B1 C8 114.7(10) . . ?
C8 B1 C1 131.4(10) . . ?
C4 N1 B1 121.6(10) . . ?
C5 N1 C4 116.8(9) . . ?
C5 N1 B1 121.6(9) . . ?
N1 C5 H5 119.5 . . ?
C6 C5 N1 120.9(10) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C7 123.8(11) . . ?
C5 C6 N2 117.6(10) . . ?
C7 C6 N2 118.5(10) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 C6 119.1(10) . . ?
C8 C7 H7 120.5 . . ?
B1 C8 Br2 124.3(8) . . ?
C7 C8 B1 119.9(10) . . ?
C7 C8 Br2 115.7(8) . . ?
O1 N2 C6 119.0(10) . . ?
O2 N2 C6 117.5(10) . . ?
O2 N2 O1 123.4(11) . . ?
C2A C1A B1A 121(3) . . ?
C2A C1A Br1A 118(3) . . ?
B1A C1A Br1A 121(2) . . ?
C1A C2A H2A 120.8 . . ?
C1A C2A C3A 118(3) . . ?
C3A C2A H2A 120.8 . . ?
C2A C3A N2A 122(6) . . ?
C4A C3A C2A 121(4) . . ?
C4A C3A N2A 110(6) . . ?
C3A C4A H4A 120.3 . . ?
C3A C4A N1A 119(3) . . ?
N1A C4A H4A 120.3 . . ?
N1A B1A C1A 113(2) . . ?
N1A B1A C8A 115(2) . . ?
C8A B1A C1A 131(3) . . ?
C4A N1A B1A 122(2) . . ?
C5A N1A C4A 117(3) . . ?
C5A N1A B1A 121(2) . . ?
N1A C5A H5A 120.0 . . ?
N1A C5A C6A 120(3) . . ?
C6A C5A H5A 120.0 . . ?
C5A C6A H6A 119.3 . . ?
C5A C6A C7A 121(3) . . ?
C7A C6A H6A 119.3 . . ?
C6A C7A H7A 121.1 . . ?
C8A C7A C6A 118(3) . . ?
C8A C7A H7A 121.1 . . ?
B1A C8A Br2A 127(2) . . ?
C7A C8A B1A 117(3) . . ?
C7A C8A Br2A 115(2) . . ?
C3A N2A O2A 124(8) . . ?
O1A N2A C3A 124(9) . . ?
O1A N2A O2A 112(7) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C9 C10 1.392(13) . ?
C9 B2 1.540(15) . ?
C9 Br4 1.903(11) . ?
C10 H10 0.9500 . ?
C10 C11 1.404(13) . ?
C11 H11 0.9500 . ?
C11 C12 1.384(17) . ?
C12 H12 0.9500 . ?
C12 N3 1.384(15) . ?
B2 N3 1.439(15) . ?
B2 C16 1.541(16) . ?
N3 C13 1.381(14) . ?
C13 H13 0.9500 . ?
C13 C14 1.363(17) . ?
C14 C15 1.388(17) . ?
C14 N4 1.472(13) . ?
C15 H15 0.9500 . ?
C15 C16 1.315(15) . ?
C16 Br3 1.928(11) . ?
N4 O3 1.240(8) . ?
N4 O4 1.244(8) . ?
C9A C10A 1.39(2) . ?
C9A B2A 1.54(2) . ?
C9A Br4A 1.90(2) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.40(2) . ?
C11A C12A 1.38(3) . ?
C11A N4A 1.472(17) . ?
C12A H12A 0.9500 . ?
C12A N3A 1.39(2) . ?
B2A N3A 1.44(2) . ?
B2A C16A 1.54(2) . ?
N3A C13A 1.38(2) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.37(3) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.39(3) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.32(3) . ?
C16A Br3A 1.92(2) . ?
N4A O3A 1.242(9) . ?
N4A O4A 1.242(7) . ?
C17 C18 1.35(2) . ?
C17 B3 1.525(18) . ?
C17 Br6 1.914(10) . ?
C18 H18 0.9500 . ?
C18 C19 1.437(19) . ?
C19 H19 0.9500 . ?
C19 C20 1.340(19) . ?
C20 H20 0.9500 . ?
C20 N5 1.393(17) . ?
B3 N5 1.487(14) . ?
B3 C24 1.519(16) . ?
N5 C21 1.370(15) . ?
C21 H21 0.9500 . ?
C21 C22 1.368(17) . ?
C22 C23 1.406(16) . ?
C22 N6 1.459(14) . ?
C23 H23 0.9500 . ?
C23 C24 1.361(15) . ?
C24 Br5 1.902(10) . ?
N6 O5 1.183(14) . ?
N6 O6 1.224(15) . ?
C17A C18A 1.35(3) . ?
C17A B3A 1.53(3) . ?
C17A Br6A 1.91(2) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.44(3) . ?
C19A C20A 1.34(3) . ?
C19A N6A 1.47(2) . ?
C20A H20A 0.9500 . ?
C20A N5A 1.40(3) . ?
B3A N5A 1.49(2) . ?
B3A C24A 1.52(3) . ?
N5A C21A 1.38(2) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.37(3) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.41(3) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.37(2) . ?
C24A Br5A 1.90(2) . ?
N6A O5A 1.2529 . ?
N6A O6A 1.2432 . ?
C1 C2 1.324(19) . ?
C1 B1 1.566(17) . ?
C1 Br1 1.904(12) . ?
C2 H2 0.9500 . ?
C2 C3 1.442(19) . ?
C3 H3 0.9500 . ?
C3 C4 1.339(18) . ?
C4 H4 0.9500 . ?
C4 N1 1.402(14) . ?
B1 N1 1.466(15) . ?
B1 C8 1.528(17) . ?
N1 C5 1.355(14) . ?
C5 H5 0.9500 . ?
C5 C6 1.353(16) . ?
C6 C7 1.404(16) . ?
C6 N2 1.484(15) . ?
C7 H7 0.9500 . ?
C7 C8 1.374(16) . ?
C8 Br2 1.886(11) . ?
N2 O1 1.234(15) . ?
N2 O2 1.205(14) . ?
C1A C2A 1.32(3) . ?
C1A B1A 1.57(2) . ?
C1A Br1A 1.90(2) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.44(3) . ?
C3A C4A 1.35(3) . ?
C3A N2A 1.484(18) . ?
C4A H4A 0.9500 . ?
C4A N1A 1.40(2) . ?
B1A N1A 1.47(2) . ?
B1A C8A 1.53(3) . ?
N1A C5A 1.36(2) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.36(3) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.41(3) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.38(3) . ?
C8A Br2A 1.89(2) . ?
N2A O1A 1.49(16) . ?
N2A O2A 1.53(13) . ?
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
C9 C10 C11 C12 -2(2) . . . . ?
C9 B2 N3 C12 -3(2) . . . . ?
C9 B2 N3 C13 176.9(12) . . . . ?
C9 B2 C16 C15 -178.6(15) . . . . ?
C9 B2 C16 Br3 6(2) . . . . ?
C10 C9 B2 N3 4(2) . . . . ?
C10 C9 B2 C16 -178.2(15) . . . . ?
C10 C11 C12 N3 3(2) . . . . ?
C11 C12 N3 B2 0(2) . . . . ?
C11 C12 N3 C13 179.9(13) . . . . ?
C12 N3 C13 C14 -179.2(13) . . . . ?
B2 C9 C10 C11 -1.7(19) . . . . ?
B2 N3 C13 C14 1(2) . . . . ?
N3 B2 C16 C15 -1(2) . . . . ?
N3 B2 C16 Br3 -175.7(10) . . . . ?
N3 C13 C14 C15 1(2) . . . . ?
N3 C13 C14 N4 -179.1(11) . . . . ?
C13 C14 C15 C16 -3.3(19) . . . . ?
C13 C14 N4 O3 -171.6(13) . . . . ?
C13 C14 N4 O4 9.8(17) . . . . ?
C14 C15 C16 B2 2.8(19) . . . . ?
C14 C15 C16 Br3 178.2(8) . . . . ?
C15 C14 N4 O3 8.1(17) . . . . ?
C15 C14 N4 O4 -170.6(11) . . . . ?
C16 B2 N3 C12 178.9(13) . . . . ?
C16 B2 N3 C13 -1(2) . . . . ?
Br4 C9 C10 C11 176.9(10) . . . . ?
Br4 C9 B2 N3 -174.8(10) . . . . ?
Br4 C9 B2 C16 3(2) . . . . ?
N4 C14 C15 C16 177.0(10) . . . . ?
C9A C10A C11A C12A -11(26) . . . . ?
C9A C10A C11A N4A -171(16) . . . . ?
C9A B2A N3A C12A 10(24) . . . . ?
C9A B2A N3A C13A -169(14) . . . . ?
C9A B2A C16A C15A 161(19) . . . . ?
C9A B2A C16A Br3A -4(26) . . . . ?
C10A C9A B2A N3A -4(25) . . . . ?
C10A C9A B2A C16A -175(19) . . . . ?
C10A C11A C12A N3A 17(22) . . . . ?
C10A C11A N4A O3A 151(15) . . . . ?
C10A C11A N4A O4A -30(19) . . . . ?
C11A C12A N3A B2A -17(23) . . . . ?
C11A C12A N3A C13A 163(14) . . . . ?
C12A C11A N4A O3A -10(19) . . . . ?
C12A C11A N4A O4A 169(14) . . . . ?
C12A N3A C13A C14A 173(13) . . . . ?
B2A C9A C10A C11A 4(27) . . . . ?
B2A N3A C13A C14A -8(22) . . . . ?
N3A B2A C16A C15A -10(20) . . . . ?
N3A B2A C16A Br3A -176(11) . . . . ?
N3A C13A C14A C15A 17(20) . . . . ?
C13A C14A C15A C16A -24(18) . . . . ?
C14A C15A C16A B2A 19(17) . . . . ?
C14A C15A C16A Br3A -174(9) . . . . ?
C16A B2A N3A C12A -177(14) . . . . ?
C16A B2A N3A C13A 4(22) . . . . ?
Br4A C9A C10A C11A -174(14) . . . . ?
Br4A C9A B2A N3A 174(11) . . . . ?
Br4A C9A B2A C16A 3(29) . . . . ?
N4A C11A C12A N3A 176(13) . . . . ?
C17 C18 C19 C20 3(2) . . . . ?
C17 B3 N5 C20 -2(2) . . . . ?
C17 B3 N5 C21 -179.4(11) . . . . ?
C17 B3 C24 C23 178.5(17) . . . . ?
C17 B3 C24 Br5 1(3) . . . . ?
C18 C17 B3 N5 2(2) . . . . ?
C18 C17 B3 C24 -176.8(17) . . . . ?
C18 C19 C20 N5 -2(2) . . . . ?
C19 C20 N5 B3 2(2) . . . . ?
C19 C20 N5 C21 179.7(12) . . . . ?
C20 N5 C21 C22 -176.5(11) . . . . ?
B3 C17 C18 C19 -3(2) . . . . ?
B3 N5 C21 C22 0.8(18) . . . . ?
N5 B3 C24 C23 -1(2) . . . . ?
N5 B3 C24 Br5 -178.1(9) . . . . ?
N5 C21 C22 C23 -0.9(18) . . . . ?
N5 C21 C22 N6 178.6(10) . . . . ?
C21 C22 C23 C24 0.1(19) . . . . ?
C21 C22 N6 O5 -165.8(12) . . . . ?
C21 C22 N6 O6 13.4(17) . . . . ?
C22 C23 C24 B3 0.8(19) . . . . ?
C22 C23 C24 Br5 178.2(9) . . . . ?
C23 C22 N6 O5 13.7(18) . . . . ?
C23 C22 N6 O6 -167.2(12) . . . . ?
C24 B3 N5 C20 177.1(12) . . . . ?
C24 B3 N5 C21 0(2) . . . . ?
Br6 C17 C18 C19 176.9(11) . . . . ?
Br6 C17 B3 N5 -177.0(9) . . . . ?
Br6 C17 B3 C24 4(3) . . . . ?
N6 C22 C23 C24 -179.3(11) . . . . ?
C17A C18A C19A C20A 1(28) . . . . ?
C17A C18A C19A N6A -177(15) . . . . ?
C17A B3A N5A C20A 13(20) . . . . ?
C17A B3A N5A C21A 171(14) . . . . ?
C17A B3A C24A C23A 175(19) . . . . ?
C17A B3A C24A Br5A -21(26) . . . . ?
C18A C17A B3A N5A -6(25) . . . . ?
C18A C17A B3A C24A -174(20) . . . . ?
C18A C19A C20A N5A 8(25) . . . . ?
C18A C19A N6A O5A -169(15) . . . . ?
C18A C19A N6A O6A 11(22) . . . . ?
C19A C20A N5A B3A -15(21) . . . . ?
C19A C20A N5A C21A -174(16) . . . . ?
C20A C19A N6A O5A 13(19) . . . . ?
C20A C19A N6A O6A -167(14) . . . . ?
C20A N5A C21A C22A 165(14) . . . . ?
B3A C17A C18A C19A -1(29) . . . . ?
B3A N5A C21A C22A 6(20) . . . . ?
N5A B3A C24A C23A 7(19) . . . . ?
N5A B3A C24A Br5A 171(10) . . . . ?
N5A C21A C22A C23A 19(19) . . . . ?
C21A C22A C23A C24A -29(15) . . . . ?
C22A C23A C24A B3A 15(15) . . . . ?
C22A C23A C24A Br5A -150(9) . . . . ?
C24A B3A N5A C20A -176(13) . . . . ?
C24A B3A N5A C21A -18(20) . . . . ?
Br6A C17A C18A C19A 179(14) . . . . ?
Br6A C17A B3A N5A 174(11) . . . . ?
Br6A C17A B3A C24A 6(28) . . . . ?
N6A C19A C20A N5A -174(13) . . . . ?
C1 C2 C3 C4 0(2) . . . . ?
C1 B1 N1 C4 0.2(18) . . . . ?
C1 B1 N1 C5 178.9(11) . . . . ?
C1 B1 C8 C7 -178.9(13) . . . . ?
C1 B1 C8 Br2 1(2) . . . . ?
C2 C1 B1 N1 -1.4(19) . . . . ?
C2 C1 B1 C8 178.8(14) . . . . ?
C2 C3 C4 N1 -2(2) . . . . ?
C3 C4 N1 B1 1(2) . . . . ?
C3 C4 N1 C5 -177.4(13) . . . . ?
C4 N1 C5 C6 -179.8(13) . . . . ?
B1 C1 C2 C3 1(2) . . . . ?
B1 N1 C5 C6 1.4(19) . . . . ?
N1 B1 C8 C7 1.3(18) . . . . ?
N1 B1 C8 Br2 -178.5(9) . . . . ?
N1 C5 C6 C7 -1(2) . . . . ?
N1 C5 C6 N2 -177.4(11) . . . . ?
C5 C6 C7 C8 1(2) . . . . ?
C5 C6 N2 O1 -9.8(18) . . . . ?
C5 C6 N2 O2 169.0(13) . . . . ?
C6 C7 C8 B1 -1.3(19) . . . . ?
C6 C7 C8 Br2 178.5(10) . . . . ?
C7 C6 N2 O1 174.0(12) . . . . ?
C7 C6 N2 O2 -7.2(18) . . . . ?
C8 B1 N1 C4 180.0(12) . . . . ?
C8 B1 N1 C5 -1.3(18) . . . . ?
Br1 C1 C2 C3 178.6(10) . . . . ?
Br1 C1 B1 N1 -178.7(9) . . . . ?
Br1 C1 B1 C8 2(2) . . . . ?
N2 C6 C7 C8 177.3(11) . . . . ?
C1A C2A C3A C4A -30(17) . . . . ?
C1A C2A C3A N2A -178(13) . . . . ?
C1A B1A N1A C4A -7(18) . . . . ?
C1A B1A N1A C5A 177(12) . . . . ?
C1A B1A C8A C7A -157(14) . . . . ?
C1A B1A C8A Br2A 12(20) . . . . ?
C2A C1A B1A N1A 1(19) . . . . ?
C2A C1A B1A C8A 169(15) . . . . ?
C2A C3A C4A N1A 24(18) . . . . ?
C2A C3A N2A O1A 159(12) . . . . ?
C2A C3A N2A O2A -15(16) . . . . ?
C3A C4A N1A B1A -5(21) . . . . ?
C3A C4A N1A C5A 170(13) . . . . ?
C4A C3A N2A O1A 8(16) . . . . ?
C4A C3A N2A O2A -166(11) . . . . ?
C4A N1A C5A C6A 178(13) . . . . ?
B1A C1A C2A C3A 16(20) . . . . ?
B1A N1A C5A C6A -6(21) . . . . ?
N1A B1A C8A C7A 10(15) . . . . ?
N1A B1A C8A Br2A 179(9) . . . . ?
N1A C5A C6A C7A -14(19) . . . . ?
C5A C6A C7A C8A 33(14) . . . . ?
C6A C7A C8A B1A -29(12) . . . . ?
C6A C7A C8A Br2A 161(8) . . . . ?
C8A B1A N1A C4A -177(12) . . . . ?
C8A B1A N1A C5A 8(19) . . . . ?
Br1A C1A C2A C3A -171(10) . . . . ?
Br1A C1A B1A N1A -171(9) . . . . ?
Br1A C1A B1A C8A -3(20) . . . . ?
N2A C3A C4A N1A 176(13) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.8629(14)
2 0.1371(14)
