#------------------------------------------------------------------------------
#$Date: 2023-10-01 00:56:11 +0300 (Sun, 01 Oct 2023) $
#$Revision: 286605 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/21/7132164.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_7132164
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         '1(C8 H5 B Cl2 N2 O2)'
_chemical_formula_sum            'C8 H5 B Cl2 N2 O2'
_chemical_formula_weight         242.85
_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             2021-04-12
_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                98.866(2)
_cell_angle_beta                 97.836(2)
_cell_angle_gamma                99.621(2)
_cell_formula_units_Z            6
_cell_length_a                   10.2757(5)
_cell_length_b                   10.6008(4)
_cell_length_c                   13.6875(6)
_cell_measurement_reflns_used    7879
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.021
_cell_measurement_theta_min      2.744
_cell_volume                     1432.20(11)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0352
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_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       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15752
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.020
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_min         2.712
_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    0.654
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0561 before and 0.0474 after correction.
The Ratio of minimum to maximum transmission is 0.8963.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_description       block
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     814
_refine_ls_number_reflns         5033
_refine_ls_number_restraints     1533
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0487
_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)+(0.0349P)²+2.8243P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1147
_refine_ls_wR_factor_ref         0.1210
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4055
_reflns_number_total             5033
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc04359b2.cif
_cod_data_source_block           210409a_a
_cod_database_code               7132164
_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   0.950
_shelx_estimated_absorpt_t_max   0.968
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C10-C11 \\sim C10-C9
 with sigma of 0.01
 C14-N4 \\sim C11A-N4A
 with sigma of 0.01
 N6A-O5A \\sim N6-O6A
 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-O4A \\sim N4A-O3A
 with sigma of 0.01
 N2A-O1A \\sim N2A-O2A
 with sigma of 0.01
3. 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(Cl1A) \\sim Ueq, Uanis(O5A) \\sim Ueq, Uanis(O4A) \\sim Ueq: with sigma
of 0.006 and sigma for terminal atoms of 0.012
Uanis(Cl4A) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
Uanis(O6) \\sim Ueq, Uanis(O6A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Same fragment restrains
{C9, C10, C11, C12, B2, N3, C13, C14, C15, C16, Cl3, Cl4} sigma for 1-2: 0.02,
1-3: 0.04
as in
{C9A, C10A, C11A, C12A, B2A, N3A, C13A, C14A, C15A, C16A, Cl3A, Cl4A}
{C17, C18, C19, C20, B3, N5, C21, C22, C23, C24, Cl5, Cl6} sigma for 1-2: 0.02,
1-3: 0.04
as in
{C17A, C18A, C19A, C20A, B3A, N5A, C21A, C22A, C23A, C24A, Cl5A, Cl6A}
{C1, C2, C3, C4, B1, N1, C5, C6, C7, C8, Cl1, Cl2} sigma for 1-2: 0.02, 1-3:
0.04
as in
{C1A, C2A, C3A, C4A, B1A, N1A, C5A, C6A, C7A, C8A, Cl1A, Cl2A}
5. 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(Cl1A)=
 Sof(Cl2A)=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(Cl1)=Sof(Cl2)=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(Cl5A)=Sof(Cl6A)=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(Cl5)=
 Sof(Cl6)=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(Cl3A)=Sof(Cl4A)=Sof(N4A)=Sof(O4A)=Sof(O3A)=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(Cl3)=Sof(Cl4)=
 Sof(N4)=Sof(O3)=Sof(O4)=FVAR(3)
6.a 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 0.3805(4) 0.7939(4) 0.3889(3) 0.0242(9) Uani 0.829(3) 1 d D U P A 1
C10 C 0.3230(6) 0.8957(5) 0.4247(5) 0.0289(14) Uani 0.829(3) 1 d D U P A 1
H10 H 0.354626 0.943506 0.490674 0.035 Uiso 0.829(3) 1 calc R U P A 1
C11 C 0.2173(4) 0.9294(4) 0.3637(3) 0.0301(10) Uani 0.829(3) 1 d D U P A 1
H11 H 0.179345 1.000304 0.390380 0.036 Uiso 0.829(3) 1 calc R U P A 1
C12 C 0.1676(6) 0.8670(7) 0.2702(4) 0.0256(13) Uani 0.829(3) 1 d D U P A 1
H12 H 0.096584 0.894431 0.232111 0.031 Uiso 0.829(3) 1 calc R U P A 1
B2 B 0.3284(9) 0.7153(9) 0.2834(5) 0.0223(13) Uani 0.829(3) 1 d D U P A 1
N3 N 0.2200(3) 0.7609(3) 0.2279(2) 0.0217(7) Uani 0.829(3) 1 d D U P A 1
C13 C 0.1637(7) 0.7028(7) 0.1315(5) 0.0215(12) Uani 0.829(3) 1 d D U P A 1
H13 H 0.093613 0.735254 0.096835 0.026 Uiso 0.829(3) 1 calc R U P A 1
C14 C 0.2077(4) 0.5991(4) 0.0855(3) 0.0208(9) Uani 0.829(3) 1 d D U P A 1
C15 C 0.3102(5) 0.5431(6) 0.1318(4) 0.0219(11) Uani 0.829(3) 1 d D U P A 1
H15 H 0.336649 0.469563 0.096874 0.026 Uiso 0.829(3) 1 calc R U P A 1
C16 C 0.3696(4) 0.5971(4) 0.2272(3) 0.0219(9) Uani 0.829(3) 1 d D U P A 1
Cl3 Cl 0.49304(13) 0.52147(12) 0.28024(9) 0.0330(3) Uani 0.829(3) 1 d D U P A 1
Cl4 Cl 0.5145(3) 0.7614(3) 0.4679(2) 0.0332(6) Uani 0.829(3) 1 d D U P A 1
N4 N 0.1458(3) 0.5433(3) -0.0176(3) 0.0262(8) Uani 0.829(3) 1 d D U P A 1
O3 O 0.1720(7) 0.4397(7) -0.0568(4) 0.0392(14) Uani 0.829(3) 1 d . U P A 1
O4 O 0.0660(5) 0.5992(5) -0.0620(3) 0.0328(10) Uani 0.829(3) 1 d . U P A 1
C9A C 0.2534(17) 0.8505(17) 0.3394(11) 0.022(3) Uani 0.171(3) 1 d D U P A 2
C10A C 0.145(3) 0.889(3) 0.2903(17) 0.024(5) Uani 0.171(3) 1 d D U P A 2
H10A H 0.105931 0.956319 0.321891 0.029 Uiso 0.171(3) 1 calc R U P A 2
C11A C 0.0948(17) 0.8247(17) 0.1906(12) 0.024(4) Uani 0.171(3) 1 d D U P A 2
C12A C 0.139(4) 0.726(4) 0.141(2) 0.024(5) Uani 0.171(3) 1 d D U P A 2
H12A H 0.102077 0.690908 0.072919 0.029 Uiso 0.171(3) 1 calc R U P A 2
B2A B 0.309(5) 0.734(5) 0.291(2) 0.024(5) Uani 0.171(3) 1 d D U P A 2
N3A N 0.2408(15) 0.6732(15) 0.1911(11) 0.024(3) Uani 0.171(3) 1 d D U P A 2
C13A C 0.274(3) 0.566(3) 0.137(2) 0.026(5) Uani 0.171(3) 1 d D U P A 2
H13A H 0.224796 0.526788 0.072589 0.031 Uiso 0.171(3) 1 calc R U P A 2
C14A C 0.381(2) 0.517(2) 0.1775(14) 0.032(4) Uani 0.171(3) 1 d D U P A 2
H14A H 0.407352 0.446435 0.138923 0.038 Uiso 0.171(3) 1 calc R U P A 2
C15A C 0.453(2) 0.570(2) 0.2745(13) 0.022(4) Uani 0.171(3) 1 d D U P A 2
H15A H 0.523276 0.530319 0.300302 0.026 Uiso 0.171(3) 1 calc R U P A 2
C16A C 0.4252(18) 0.6732(17) 0.3320(12) 0.030(4) Uani 0.171(3) 1 d D U P A 2
Cl3A Cl 0.5292(19) 0.7316(19) 0.4466(12) 0.054(4) Uani 0.171(3) 1 d D U P A 2
Cl4A Cl 0.3224(8) 0.9355(7) 0.4606(5) 0.0291(18) Uani 0.171(3) 1 d D U P A 2
N4A N -0.0125(15) 0.8724(16) 0.1354(10) 0.031(4) Uani 0.171(3) 1 d D U P A 2
O4A O -0.040(2) 0.827(2) 0.0422(14) 0.034(5) Uani 0.171(3) 1 d D U P A 2
O3A O -0.071(3) 0.954(2) 0.180(2) 0.032(6) Uani 0.171(3) 1 d D U P A 2
C17 C 0.0111(4) 0.7619(4) 0.5005(3) 0.0247(9) Uani 0.828(3) 1 d D U P B 1
C18 C -0.0932(7) 0.7908(6) 0.4438(5) 0.0318(16) Uani 0.828(3) 1 d D U P B 1
H18 H -0.132924 0.861150 0.468983 0.038 Uiso 0.828(3) 1 calc R U P B 1
C19 C -0.1450(5) 0.7166(5) 0.3459(4) 0.0339(11) Uani 0.828(3) 1 d D U P B 1
H19 H -0.219492 0.738586 0.307679 0.041 Uiso 0.828(3) 1 calc R U P B 1
C20 C -0.0922(8) 0.6166(6) 0.3056(5) 0.0296(15) Uani 0.828(3) 1 d D U P B 1
H20 H -0.129212 0.570249 0.239903 0.036 Uiso 0.828(3) 1 calc R U P B 1
B3 B 0.0758(13) 0.6476(12) 0.4627(6) 0.0209(13) Uani 0.828(3) 1 d D U P B 1
N5 N 0.0165(3) 0.5809(3) 0.3600(2) 0.0222(8) Uani 0.828(3) 1 d D U P B 1
C21 C 0.0620(8) 0.4767(6) 0.3142(4) 0.0214(14) Uani 0.828(3) 1 d D U P B 1
H21 H 0.021769 0.435579 0.247746 0.026 Uiso 0.828(3) 1 calc R U P B 1
C22 C 0.1639(4) 0.4315(4) 0.3626(3) 0.0220(9) Uani 0.828(3) 1 d D U P B 1
C23 C 0.2295(6) 0.4868(6) 0.4619(4) 0.0208(12) Uani 0.828(3) 1 d D U P B 1
H23 H 0.300325 0.451973 0.493207 0.025 Uiso 0.828(3) 1 calc R U P B 1
C24 C 0.1890(4) 0.5900(4) 0.5108(3) 0.0214(9) Uani 0.828(3) 1 d D U P B 1
Cl5 Cl 0.27329(13) 0.65359(12) 0.63280(9) 0.0295(3) Uani 0.828(3) 1 d D U P B 1
Cl6 Cl 0.0669(3) 0.8594(2) 0.61911(17) 0.0366(5) Uani 0.828(3) 1 d D U P B 1
N6 N 0.2048(4) 0.3184(3) 0.3086(3) 0.0287(9) Uani 0.828(3) 1 d D U P B 1
O5 O 0.2812(6) 0.2642(6) 0.3575(4) 0.0415(13) Uani 0.828(3) 1 d . U P B 1
O6 O 0.1625(5) 0.2825(5) 0.2194(3) 0.0410(12) Uani 0.828(3) 1 d . U P B 1
C17A C -0.0534(18) 0.7058(17) 0.3899(12) 0.026(3) Uani 0.172(3) 1 d D U P B 2
C18A C -0.102(4) 0.651(3) 0.2942(17) 0.025(5) Uani 0.172(3) 1 d D U P B 2
H18A H -0.172387 0.681004 0.257620 0.030 Uiso 0.172(3) 1 calc R U P B 2
C19A C -0.0471(18) 0.5474(17) 0.2482(11) 0.025(3) Uani 0.172(3) 1 d D U P B 2
C20A C 0.052(4) 0.498(3) 0.2942(18) 0.024(5) Uani 0.172(3) 1 d D U P B 2
H20A H 0.085349 0.428546 0.259467 0.028 Uiso 0.172(3) 1 calc R U P B 2
B3A B 0.058(7) 0.658(6) 0.452(3) 0.020(5) Uani 0.172(3) 1 d D U P B 2
N5A N 0.1043(15) 0.5510(14) 0.3943(10) 0.024(3) Uani 0.172(3) 1 d D U P B 2
C21A C 0.204(3) 0.493(3) 0.4346(18) 0.025(5) Uani 0.172(3) 1 d D U P B 2
H21A H 0.229312 0.421047 0.396188 0.030 Uiso 0.172(3) 1 calc R U P B 2
C22A C 0.265(2) 0.540(2) 0.5317(15) 0.033(4) Uani 0.172(3) 1 d D U P B 2
H22A H 0.335909 0.502568 0.558599 0.039 Uiso 0.172(3) 1 calc R U P B 2
C23A C 0.228(2) 0.642(2) 0.5940(17) 0.034(5) Uani 0.172(3) 1 d D U P B 2
H23A H 0.271671 0.668496 0.661705 0.041 Uiso 0.172(3) 1 calc R U P B 2
C24A C 0.1319(17) 0.7035(16) 0.5587(11) 0.023(3) Uani 0.172(3) 1 d D U P B 2
Cl5A Cl 0.0890(16) 0.8266(13) 0.6411(9) 0.053(3) Uani 0.172(3) 1 d D U P B 2
Cl6A Cl -0.1254(9) 0.8318(8) 0.4425(6) 0.035(2) Uani 0.172(3) 1 d D U P B 2
N6A N -0.0879(17) 0.4982(16) 0.1414(11) 0.028(4) Uani 0.172(3) 1 d D U P B 2
O5A O -0.052(3) 0.395(3) 0.1040(15) 0.034(6) Uani 0.172(3) 1 d . U P B 2
O6A O -0.172(5) 0.547(4) 0.090(2) 0.063(11) Uani 0.172(3) 1 d . U P B 2
C1 C 0.5492(4) -0.1456(4) 0.1357(3) 0.0263(9) Uani 0.829(2) 1 d D U P C 1
C2 C 0.5989(6) -0.0738(6) 0.2289(5) 0.0268(13) Uani 0.829(2) 1 d D U P C 1
H2 H 0.673807 -0.093715 0.268230 0.032 Uiso 0.829(2) 1 calc R U P C 1
C3 C 0.5389(4) 0.0308(4) 0.2674(3) 0.0287(10) Uani 0.829(2) 1 d D U P C 1
H3 H 0.573618 0.077736 0.333244 0.034 Uiso 0.829(2) 1 calc R U P C 1
C4 C 0.4361(7) 0.0657(7) 0.2148(4) 0.0259(13) Uani 0.829(2) 1 d D U P C 1
H4 H 0.400515 0.137088 0.243626 0.031 Uiso 0.829(2) 1 calc R U P C 1
B1 B 0.4312(8) -0.1126(8) 0.0709(5) 0.0204(12) Uani 0.829(2) 1 d D U P C 1
N1 N 0.3795(3) -0.0013(3) 0.1178(2) 0.0214(7) Uani 0.829(2) 1 d D U P C 1
C5 C 0.2750(9) 0.0425(8) 0.0689(5) 0.0219(12) Uani 0.829(2) 1 d D U P C 1
H5 H 0.243778 0.114566 0.101552 0.026 Uiso 0.829(2) 1 calc R U P C 1
C6 C 0.2159(4) -0.0160(4) -0.0253(3) 0.0226(9) Uani 0.829(2) 1 d D U P C 1
C7 C 0.2545(6) -0.1250(6) -0.0799(4) 0.0221(11) Uani 0.829(2) 1 d D U P C 1
H7 H 0.209525 -0.163392 -0.145773 0.026 Uiso 0.829(2) 1 calc R U P C 1
C8 C 0.3572(4) -0.1728(4) -0.0354(3) 0.0227(9) Uani 0.829(2) 1 d D U P C 1
Cl1 Cl 0.6296(4) -0.2711(4) 0.0949(2) 0.0325(6) Uani 0.829(2) 1 d D U P C 1
Cl2 Cl 0.39877(12) -0.30826(11) -0.10558(9) 0.0287(3) Uani 0.829(2) 1 d D U P C
1
N2 N 0.1102(4) 0.0397(4) -0.0741(3) 0.0298(9) Uani 0.829(2) 1 d D U P C 1
O1 O 0.0660(4) 0.1260(4) -0.0250(3) 0.0332(10) Uani 0.829(2) 1 d . U P C 1
O2 O 0.0687(7) -0.0027(6) -0.1628(5) 0.0487(17) Uani 0.829(2) 1 d . U P C 1
C1A C 0.4986(17) -0.0257(17) 0.2017(12) 0.024(3) Uani 0.171(2) 1 d D U P C 2
C2A C 0.439(4) 0.067(4) 0.2461(19) 0.030(5) Uani 0.171(2) 1 d D U P C 2
H2A H 0.468285 0.105900 0.314657 0.036 Uiso 0.171(2) 1 calc R U P C 2
C3A C 0.3315(19) 0.1059(17) 0.1887(13) 0.028(4) Uani 0.171(2) 1 d D U P C 2
C4A C 0.278(5) 0.056(4) 0.094(2) 0.022(5) Uani 0.171(2) 1 d D U P C 2
H4A H 0.208364 0.089693 0.059943 0.027 Uiso 0.171(2) 1 calc R U P C 2
B1A B 0.441(4) -0.094(4) 0.093(2) 0.026(5) Uani 0.171(2) 1 d D U P C 2
N1A N 0.3262(15) -0.0483(15) 0.0443(11) 0.027(3) Uani 0.171(2) 1 d D U P C 2
C5A C 0.259(3) -0.099(3) -0.0514(17) 0.026(5) Uani 0.171(2) 1 d D U P C 2
H5A H 0.186306 -0.063639 -0.079179 0.031 Uiso 0.171(2) 1 calc R U P C 2
C6A C 0.2983(19) -0.201(2) -0.1055(14) 0.031(4) Uani 0.171(2) 1 d D U P C 2
H6A H 0.250693 -0.238084 -0.170820 0.038 Uiso 0.171(2) 1 calc R U P C 2
C7A C 0.410(2) -0.252(2) -0.0658(14) 0.032(5) Uani 0.171(2) 1 d D U P C 2
H7A H 0.434945 -0.320858 -0.107107 0.038 Uiso 0.171(2) 1 calc R U P C 2
C8A C 0.4814(18) -0.2075(17) 0.0273(13) 0.029(4) Uani 0.171(2) 1 d D U P C 2
Cl1A Cl 0.6373(8) -0.0632(8) 0.2694(6) 0.0336(19) Uani 0.171(2) 1 d D U P C 2
Cl2A Cl 0.610(2) -0.288(2) 0.0643(12) 0.043(4) Uani 0.171(2) 1 d D U P C 2
N2A N 0.2721(17) 0.2088(16) 0.2374(11) 0.030(4) Uani 0.171(2) 1 d D U P C 2
O1A O 0.196(2) 0.260(2) 0.1838(17) 0.041(5) Uani 0.171(2) 1 d D U P C 2
O2A O 0.308(4) 0.243(4) 0.3303(19) 0.057(8) Uani 0.171(2) 1 d 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'
Cl Cl 0.1484 0.1585 '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 120.2(4) . . ?
C10 C9 Cl4 117.2(4) . . ?
B2 C9 Cl4 122.6(3) . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.1(5) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 118.3 . . ?
C12 C11 C10 123.4(5) . . ?
C12 C11 H11 118.3 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 N3 120.2(5) . . ?
N3 C12 H12 119.9 . . ?
N3 B2 C9 114.3(5) . . ?
N3 B2 C16 114.7(4) . . ?
C16 B2 C9 131.0(4) . . ?
C12 N3 B2 121.8(4) . . ?
C13 N3 C12 116.4(4) . . ?
C13 N3 B2 121.8(4) . . ?
N3 C13 H13 119.9 . . ?
C14 C13 N3 120.2(5) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 C15 123.8(4) . . ?
C13 C14 N4 117.6(4) . . ?
C15 C14 N4 118.6(4) . . ?
C14 C15 H15 120.8 . . ?
C16 C15 C14 118.4(4) . . ?
C16 C15 H15 120.8 . . ?
B2 C16 Cl3 122.9(3) . . ?
C15 C16 B2 121.1(4) . . ?
C15 C16 Cl3 116.0(3) . . ?
O3 N4 C14 118.7(4) . . ?
O3 N4 O4 122.2(4) . . ?
O4 N4 C14 119.1(4) . . ?
C10A C9A B2A 121.4(14) . . ?
C10A C9A Cl4A 117.4(13) . . ?
B2A C9A Cl4A 121.2(11) . . ?
C9A C10A H10A 121.5 . . ?
C9A C10A C11A 116.9(16) . . ?
C11A C10A H10A 121.5 . . ?
C10A C11A N4A 117.2(14) . . ?
C12A C11A C10A 126.0(16) . . ?
C12A C11A N4A 116.8(15) . . ?
C11A C12A H12A 120.2 . . ?
C11A C12A N3A 119.5(18) . . ?
N3A C12A H12A 120.2 . . ?
N3A B2A C9A 114.7(13) . . ?
N3A B2A C16A 114.9(13) . . ?
C16A B2A C9A 130.3(13) . . ?
C12A N3A B2A 121.0(15) . . ?
C13A N3A C12A 115.8(15) . . ?
C13A N3A B2A 123.1(15) . . ?
N3A C13A H13A 120.6 . . ?
C14A C13A N3A 118.8(19) . . ?
C14A C13A H13A 120.6 . . ?
C13A C14A H14A 119.0 . . ?
C13A C14A C15A 121.9(18) . . ?
C15A C14A H14A 119.0 . . ?
C14A C15A H15A 118.7 . . ?
C16A C15A C14A 122.6(18) . . ?
C16A C15A H15A 118.7 . . ?
B2A C16A Cl3A 124.6(12) . . ?
C15A C16A B2A 118.5(14) . . ?
C15A C16A Cl3A 116.8(13) . . ?
O4A N4A C11A 115.2(14) . . ?
O3A N4A C11A 120.3(18) . . ?
O3A N4A O4A 124.5(19) . . ?
C18 C17 B3 121.0(5) . . ?
C18 C17 Cl6 116.7(4) . . ?
B3 C17 Cl6 122.3(3) . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.5(5) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 118.7 . . ?
C20 C19 C18 122.6(5) . . ?
C20 C19 H19 118.7 . . ?
C19 C20 H20 119.9 . . ?
C19 C20 N5 120.2(5) . . ?
N5 C20 H20 119.9 . . ?
N5 B3 C17 113.6(4) . . ?
N5 B3 C24 114.0(4) . . ?
C24 B3 C17 132.4(4) . . ?
C20 N5 B3 122.1(4) . . ?
C21 N5 C20 116.4(4) . . ?
C21 N5 B3 121.5(4) . . ?
N5 C21 H21 119.6 . . ?
C22 C21 N5 120.7(4) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 C23 123.4(4) . . ?
C21 C22 N6 117.1(4) . . ?
C23 C22 N6 119.5(4) . . ?
C22 C23 H23 120.8 . . ?
C24 C23 C22 118.4(5) . . ?
C24 C23 H23 120.8 . . ?
B3 C24 Cl5 121.7(3) . . ?
C23 C24 B3 121.9(4) . . ?
C23 C24 Cl5 116.3(4) . . ?
O5 N6 C22 117.0(4) . . ?
O6 N6 C22 119.4(4) . . ?
O6 N6 O5 123.6(4) . . ?
C18A C17A B3A 121.8(15) . . ?
C18A C17A Cl6A 117.0(14) . . ?
B3A C17A Cl6A 121.1(12) . . ?
C17A C18A H18A 120.4 . . ?
C17A C18A C19A 119.1(18) . . ?
C19A C18A H18A 120.4 . . ?
C18A C19A N6A 119.3(15) . . ?
C20A C19A C18A 124.6(16) . . ?
C20A C19A N6A 115.7(16) . . ?
C19A C20A H20A 121.0 . . ?
C19A C20A N5A 118.1(19) . . ?
N5A C20A H20A 121.0 . . ?
N5A B3A C17A 112.6(13) . . ?
N5A B3A C24A 115.0(13) . . ?
C24A B3A C17A 132.4(14) . . ?
C20A N5A B3A 123.7(15) . . ?
C21A N5A C20A 113.5(16) . . ?
C21A N5A B3A 122.7(15) . . ?
N5A C21A H21A 120.9 . . ?
C22A C21A N5A 118(2) . . ?
C22A C21A H21A 120.9 . . ?
C21A C22A H22A 118.1 . . ?
C21A C22A C23A 123.8(19) . . ?
C23A C22A H22A 118.1 . . ?
C22A C23A H23A 119.7 . . ?
C24A C23A C22A 120.7(18) . . ?
C24A C23A H23A 119.7 . . ?
B3A C24A Cl5A 122.2(12) . . ?
C23A C24A B3A 119.6(14) . . ?
C23A C24A Cl5A 118.1(13) . . ?
O5A N6A C19A 118.4(17) . . ?
O6A N6A C19A 120(2) . . ?
O6A N6A O5A 121(2) . . ?
C2 C1 B1 120.4(4) . . ?
C2 C1 Cl1 116.8(4) . . ?
B1 C1 Cl1 122.7(3) . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.2(5) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 118.6 . . ?
C4 C3 C2 122.7(5) . . ?
C4 C3 H3 118.6 . . ?
C3 C4 H4 119.4 . . ?
C3 C4 N1 121.2(5) . . ?
N1 C4 H4 119.4 . . ?
C1 B1 C8 131.9(4) . . ?
N1 B1 C1 114.5(4) . . ?
N1 B1 C8 113.6(4) . . ?
C4 N1 B1 121.1(4) . . ?
C5 N1 C4 117.1(4) . . ?
C5 N1 B1 121.8(4) . . ?
N1 C5 H5 119.7 . . ?
C6 C5 N1 120.7(5) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C7 123.9(4) . . ?
C5 C6 N2 117.5(4) . . ?
C7 C6 N2 118.5(4) . . ?
C6 C7 H7 120.9 . . ?
C8 C7 C6 118.2(4) . . ?
C8 C7 H7 120.9 . . ?
B1 C8 Cl2 122.0(3) . . ?
C7 C8 B1 121.8(4) . . ?
C7 C8 Cl2 116.1(4) . . ?
O1 N2 C6 119.5(4) . . ?
O2 N2 C6 117.4(4) . . ?
O2 N2 O1 123.1(4) . . ?
C2A C1A B1A 119.1(15) . . ?
C2A C1A Cl1A 118.6(14) . . ?
B1A C1A Cl1A 122.3(12) . . ?
C1A C2A H2A 120.5 . . ?
C1A C2A C3A 119.0(18) . . ?
C3A C2A H2A 120.5 . . ?
C2A C3A N2A 117.8(15) . . ?
C4A C3A C2A 126.1(16) . . ?
C4A C3A N2A 116.1(16) . . ?
C3A C4A H4A 120.6 . . ?
C3A C4A N1A 118.7(19) . . ?
N1A C4A H4A 120.6 . . ?
N1A B1A C1A 115.7(13) . . ?
N1A B1A C8A 114.0(13) . . ?
C8A B1A C1A 130.2(14) . . ?
C4A N1A B1A 121.1(15) . . ?
C5A N1A C4A 114.4(16) . . ?
C5A N1A B1A 124.5(15) . . ?
N1A C5A H5A 120.6 . . ?
C6A C5A N1A 119(2) . . ?
C6A C5A H5A 120.6 . . ?
C5A C6A H6A 119.5 . . ?
C5A C6A C7A 121.0(18) . . ?
C7A C6A H6A 119.5 . . ?
C6A C7A H7A 118.0 . . ?
C8A C7A C6A 124.0(18) . . ?
C8A C7A H7A 118.0 . . ?
B1A C8A Cl2A 125.4(12) . . ?
C7A C8A B1A 117.6(14) . . ?
C7A C8A Cl2A 117.0(13) . . ?
O1A N2A C3A 118.2(16) . . ?
O1A N2A O2A 125(2) . . ?
O2A N2A C3A 116.4(18) . . ?
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 1.373(6) . ?
C9 B2 1.528(7) . ?
C9 Cl4 1.747(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.406(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.336(7) . ?
C12 H12 0.9500 . ?
C12 N3 1.407(6) . ?
B2 N3 1.454(6) . ?
B2 C16 1.520(7) . ?
N3 C13 1.370(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.356(7) . ?
C14 C15 1.415(6) . ?
C14 N4 1.456(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.357(7) . ?
C16 Cl3 1.746(4) . ?
N4 O3 1.235(8) . ?
N4 O4 1.237(6) . ?
C9A C10A 1.377(18) . ?
C9A B2A 1.540(17) . ?
C9A Cl4A 1.752(14) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.414(18) . ?
C11A C12A 1.339(19) . ?
C11A N4A 1.455(11) . ?
C12A H12A 0.9500 . ?
C12A N3A 1.409(19) . ?
B2A N3A 1.450(16) . ?
B2A C16A 1.530(17) . ?
N3A C13A 1.378(17) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.374(18) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.409(17) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.341(17) . ?
C16A Cl3A 1.734(16) . ?
N4A O4A 1.268(19) . ?
N4A O3A 1.265(19) . ?
C17 C18 1.343(8) . ?
C17 B3 1.532(7) . ?
C17 Cl6 1.750(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.428(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.347(7) . ?
C20 H20 0.9500 . ?
C20 N5 1.396(7) . ?
B3 N5 1.471(6) . ?
B3 C24 1.520(7) . ?
N5 C21 1.367(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.357(7) . ?
C22 C23 1.422(6) . ?
C22 N6 1.463(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.349(7) . ?
C24 Cl5 1.749(4) . ?
N6 O5 1.234(7) . ?
N6 O6 1.216(5) . ?
C17A C18A 1.339(19) . ?
C17A B3A 1.535(17) . ?
C17A Cl6A 1.741(14) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.418(19) . ?
C19A C20A 1.349(19) . ?
C19A N6A 1.453(16) . ?
C20A H20A 0.9500 . ?
C20A N5A 1.394(19) . ?
B3A N5A 1.462(16) . ?
B3A C24A 1.517(17) . ?
N5A C21A 1.376(18) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.370(19) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.406(18) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.345(18) . ?
C24A Cl5A 1.744(15) . ?
N6A O5A 1.27(3) . ?
N6A O6A 1.26(4) . ?
C1 C2 1.365(8) . ?
C1 B1 1.525(7) . ?
C1 Cl1 1.740(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.423(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.332(7) . ?
C4 H4 0.9500 . ?
C4 N1 1.403(7) . ?
B1 N1 1.468(6) . ?
B1 C8 1.533(7) . ?
N1 C5 1.372(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.352(7) . ?
C6 C7 1.421(6) . ?
C6 N2 1.455(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.357(7) . ?
C8 Cl2 1.748(4) . ?
N2 O1 1.236(5) . ?
N2 O2 1.218(7) . ?
C1A C2A 1.355(19) . ?
C1A B1A 1.545(17) . ?
C1A Cl1A 1.729(14) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.420(19) . ?
C3A C4A 1.331(19) . ?
C3A N2A 1.454(11) . ?
C4A H4A 0.9500 . ?
C4A N1A 1.400(19) . ?
B1A N1A 1.464(16) . ?
B1A C8A 1.534(17) . ?
N1A C5A 1.376(18) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.362(19) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.422(18) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.353(18) . ?
C8A Cl2A 1.747(17) . ?
N2A O1A 1.25(2) . ?
N2A O2A 1.25(2) . ?
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 -0.1(9) . . . . ?
C9 B2 N3 C12 -1.2(12) . . . . ?
C9 B2 N3 C13 178.7(7) . . . . ?
C9 B2 C16 C15 -179.0(9) . . . . ?
C9 B2 C16 Cl3 1.8(14) . . . . ?
C10 C9 B2 N3 1.6(11) . . . . ?
C10 C9 B2 C16 -177.7(9) . . . . ?
C10 C11 C12 N3 0.5(10) . . . . ?
C11 C12 N3 B2 0.2(10) . . . . ?
C11 C12 N3 C13 -179.7(6) . . . . ?
C12 N3 C13 C14 -179.5(6) . . . . ?
B2 C9 C10 C11 -1.1(9) . . . . ?
B2 N3 C13 C14 0.6(11) . . . . ?
N3 B2 C16 C15 1.7(12) . . . . ?
N3 B2 C16 Cl3 -177.6(5) . . . . ?
N3 C13 C14 C15 0.9(11) . . . . ?
N3 C13 C14 N4 -178.8(5) . . . . ?
C13 C14 C15 C16 -1.0(9) . . . . ?
C13 C14 N4 O3 -171.1(6) . . . . ?
C13 C14 N4 O4 6.9(7) . . . . ?
C14 C15 C16 B2 -0.3(9) . . . . ?
C14 C15 C16 Cl3 179.0(4) . . . . ?
C15 C14 N4 O3 9.2(7) . . . . ?
C15 C14 N4 O4 -172.8(5) . . . . ?
C16 B2 N3 C12 178.3(6) . . . . ?
C16 B2 N3 C13 -1.8(12) . . . . ?
Cl4 C9 C10 C11 178.1(4) . . . . ?
Cl4 C9 B2 N3 -177.5(5) . . . . ?
Cl4 C9 B2 C16 3.1(14) . . . . ?
N4 C14 C15 C16 178.6(4) . . . . ?
C9A C10A C11A C12A 3(5) . . . . ?
C9A C10A C11A N4A -175(3) . . . . ?
C9A B2A N3A C12A 5(7) . . . . ?
C9A B2A N3A C13A -179(3) . . . . ?
C9A B2A C16A C15A 179(5) . . . . ?
C9A B2A C16A Cl3A -3(8) . . . . ?
C10A C9A B2A N3A 1(7) . . . . ?
C10A C9A B2A C16A -179(5) . . . . ?
C10A C11A C12A N3A 3(6) . . . . ?
C10A C11A N4A O4A 169(3) . . . . ?
C10A C11A N4A O3A -11(4) . . . . ?
C11A C12A N3A B2A -7(6) . . . . ?
C11A C12A N3A C13A 176(3) . . . . ?
C12A C11A N4A O4A -9(4) . . . . ?
C12A C11A N4A O3A 171(3) . . . . ?
C12A N3A C13A C14A 174(3) . . . . ?
B2A C9A C10A C11A -5(6) . . . . ?
B2A N3A C13A C14A -3(6) . . . . ?
N3A B2A C16A C15A -1(6) . . . . ?
N3A B2A C16A Cl3A 177(3) . . . . ?
N3A C13A C14A C15A 3(5) . . . . ?
C13A C14A C15A C16A -3(4) . . . . ?
C14A C15A C16A B2A 2(5) . . . . ?
C14A C15A C16A Cl3A -176(2) . . . . ?
C16A B2A N3A C12A -175(4) . . . . ?
C16A B2A N3A C13A 2(7) . . . . ?
Cl4A C9A C10A C11A 177(2) . . . . ?
Cl4A C9A B2A N3A 179(3) . . . . ?
Cl4A C9A B2A C16A -1(8) . . . . ?
N4A C11A C12A N3A -179(3) . . . . ?
C17 C18 C19 C20 -0.7(10) . . . . ?
C17 B3 N5 C20 -2.7(16) . . . . ?
C17 B3 N5 C21 180.0(8) . . . . ?
C17 B3 C24 C23 179.9(12) . . . . ?
C17 B3 C24 Cl5 0(2) . . . . ?
C18 C17 B3 N5 2.6(16) . . . . ?
C18 C17 B3 C24 -177.4(12) . . . . ?
C18 C19 C20 N5 0.6(10) . . . . ?
C19 C20 N5 B3 1.3(12) . . . . ?
C19 C20 N5 C21 178.7(6) . . . . ?
C20 N5 C21 C22 -177.4(6) . . . . ?
B3 C17 C18 C19 -1.0(12) . . . . ?
B3 N5 C21 C22 0.0(12) . . . . ?
N5 B3 C24 C23 -0.1(16) . . . . ?
N5 B3 C24 Cl5 -179.7(7) . . . . ?
N5 C21 C22 C23 0.1(10) . . . . ?
N5 C21 C22 N6 179.1(5) . . . . ?
C21 C22 C23 C24 -0.2(9) . . . . ?
C21 C22 N6 O5 -168.4(6) . . . . ?
C21 C22 N6 O6 11.4(7) . . . . ?
C22 C23 C24 B3 0.2(11) . . . . ?
C22 C23 C24 Cl5 179.8(4) . . . . ?
C23 C22 N6 O5 10.6(7) . . . . ?
C23 C22 N6 O6 -169.6(5) . . . . ?
C24 B3 N5 C20 177.2(8) . . . . ?
C24 B3 N5 C21 0.0(16) . . . . ?
Cl6 C17 C18 C19 179.8(5) . . . . ?
Cl6 C17 B3 N5 -178.2(7) . . . . ?
Cl6 C17 B3 C24 2(2) . . . . ?
N6 C22 C23 C24 -179.1(5) . . . . ?
C17A C18A C19A C20A 0(5) . . . . ?
C17A C18A C19A N6A -173(3) . . . . ?
C17A B3A N5A C20A 0(9) . . . . ?
C17A B3A N5A C21A -180(4) . . . . ?
C17A B3A C24A C23A -180(6) . . . . ?
C17A B3A C24A Cl5A 5(11) . . . . ?
C18A C17A B3A N5A 1(8) . . . . ?
C18A C17A B3A C24A 179(6) . . . . ?
C18A C19A C20A N5A 0(6) . . . . ?
C18A C19A N6A O5A -171(3) . . . . ?
C18A C19A N6A O6A 0(4) . . . . ?
C19A C20A N5A B3A 0(7) . . . . ?
C19A C20A N5A C21A 179(3) . . . . ?
C20A C19A N6A O5A 16(4) . . . . ?
C20A C19A N6A O6A -174(4) . . . . ?
C20A N5A C21A C22A 178(3) . . . . ?
B3A C17A C18A C19A -1(6) . . . . ?
B3A N5A C21A C22A -2(6) . . . . ?
N5A B3A C24A C23A -2(8) . . . . ?
N5A B3A C24A Cl5A -178(4) . . . . ?
N5A C21A C22A C23A 3(5) . . . . ?
C21A C22A C23A C24A -3(4) . . . . ?
C22A C23A C24A B3A 3(5) . . . . ?
C22A C23A C24A Cl5A 179(2) . . . . ?
C24A B3A N5A C20A -178(4) . . . . ?
C24A B3A N5A C21A 2(9) . . . . ?
Cl6A C17A C18A C19A -180(2) . . . . ?
Cl6A C17A B3A N5A 180(4) . . . . ?
Cl6A C17A B3A C24A -3(11) . . . . ?
N6A C19A C20A N5A 174(3) . . . . ?
C1 C2 C3 C4 -1.9(9) . . . . ?
C1 B1 N1 C4 -0.7(11) . . . . ?
C1 B1 N1 C5 178.9(7) . . . . ?
C1 B1 C8 C7 -178.6(8) . . . . ?
C1 B1 C8 Cl2 2.3(13) . . . . ?
C2 C1 B1 N1 -0.2(11) . . . . ?
C2 C1 B1 C8 178.6(8) . . . . ?
C2 C3 C4 N1 0.9(10) . . . . ?
C3 C4 N1 B1 0.3(10) . . . . ?
C3 C4 N1 C5 -179.2(7) . . . . ?
C4 N1 C5 C6 179.3(8) . . . . ?
B1 C1 C2 C3 1.4(9) . . . . ?
B1 N1 C5 C6 -0.3(13) . . . . ?
N1 B1 C8 C7 0.2(11) . . . . ?
N1 B1 C8 Cl2 -178.8(5) . . . . ?
N1 C5 C6 C7 0.6(13) . . . . ?
N1 C5 C6 N2 -177.0(7) . . . . ?
C5 C6 C7 C8 -0.5(11) . . . . ?
C5 C6 N2 O1 -9.4(8) . . . . ?
C5 C6 N2 O2 171.1(7) . . . . ?
C6 C7 C8 B1 0.1(10) . . . . ?
C6 C7 C8 Cl2 179.2(4) . . . . ?
C7 C6 N2 O1 172.9(5) . . . . ?
C7 C6 N2 O2 -6.6(7) . . . . ?
C8 B1 N1 C4 -179.7(6) . . . . ?
C8 B1 N1 C5 -0.2(11) . . . . ?
Cl1 C1 C2 C3 179.7(4) . . . . ?
Cl1 C1 B1 N1 -178.4(5) . . . . ?
Cl1 C1 B1 C8 0.4(13) . . . . ?
N2 C6 C7 C8 177.1(5) . . . . ?
C1A C2A C3A C4A 3(6) . . . . ?
C1A C2A C3A N2A -178(3) . . . . ?
C1A B1A N1A C4A 3(7) . . . . ?
C1A B1A N1A C5A -178(3) . . . . ?
C1A B1A C8A C7A 178(4) . . . . ?
C1A B1A C8A Cl2A 0(8) . . . . ?
C2A C1A B1A N1A 2(6) . . . . ?
C2A C1A B1A C8A -175(5) . . . . ?
C2A C3A C4A N1A 2(7) . . . . ?
C2A C3A N2A O1A 167(3) . . . . ?
C2A C3A N2A O2A -9(4) . . . . ?
C3A C4A N1A B1A -5(7) . . . . ?
C3A C4A N1A C5A 176(4) . . . . ?
C4A C3A N2A O1A -14(4) . . . . ?
C4A C3A N2A O2A 170(4) . . . . ?
C4A N1A C5A C6A -180(4) . . . . ?
B1A C1A C2A C3A -5(6) . . . . ?
B1A N1A C5A C6A 1(6) . . . . ?
N1A B1A C8A C7A 0(6) . . . . ?
N1A B1A C8A Cl2A -178(3) . . . . ?
N1A C5A C6A C7A -2(5) . . . . ?
C5A C6A C7A C8A 2(4) . . . . ?
C6A C7A C8A B1A -1(4) . . . . ?
C6A C7A C8A Cl2A 177(2) . . . . ?
C8A B1A N1A C4A -179(4) . . . . ?
C8A B1A N1A C5A -1(6) . . . . ?
Cl1A C1A C2A C3A 175(3) . . . . ?
Cl1A C1A B1A N1A -178(3) . . . . ?
Cl1A C1A B1A C8A 5(7) . . . . ?
N2A C3A C4A N1A -177(3) . . . . ?
