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#$Date: 2022-05-05 23:31:00 +0300 (Thu, 05 May 2022) $
#$Revision: 274972 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/44/7244408.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_7244408
loop_
_publ_author_name
'Wojtkiewicz, Kacper'
'Lough, Alan'
'Bender, Timothy P.'
_publ_section_title
;
 Analysis of the solvent effects on the crystal growth of peripherally
 chlorinated boron subphthalocyanines
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              2791
_journal_page_last               2807
_journal_paper_doi               10.1039/D1CE01320C
_journal_volume                  24
_journal_year                    2022
_chemical_formula_moiety         'C34 H13 B Cl6 N6 O'
_chemical_formula_sum            'C34 H13 B Cl6 N6 O'
_chemical_formula_weight         745.01
_chemical_name_systematic        NaphO-Cl6BsubPc
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-05-31 deposited with the CCDC.	2022-02-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.340(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.4146(7)
_cell_length_b                   22.7238(13)
_cell_length_c                   13.0926(9)
_cell_measurement_reflns_used    6994
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.66
_cell_measurement_theta_min      2.17
_cell_volume                     3065.7(3)
_computing_cell_refinement       APEX3
_computing_data_collection       'APEX3 (Bruker, 2018)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2015a)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Kappa APEX-DUO CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0875
_diffrn_reflns_av_unetI/netI     0.0660
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            51899
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.579
_diffrn_reflns_theta_min         1.792
_diffrn_source
'sealed tube with Bruker Triumph monochromator'
_exptl_absorpt_coefficient_mu    0.603
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Krause et al., 2019)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_description       Shard
_exptl_crystal_F_000             1496
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: chlorobenzene/heptane'
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         7075
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1010
_refine_ls_R_factor_gt           0.0431
_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)+(0.0322P)²+2.6928P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.1028
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4406
_reflns_number_total             7075
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce01320c2.cif
_cod_data_source_block           d19210_a
_cod_depositor_comments
'Adding full bibliography for 7244397--7244412.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7244408
_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   0.859
_shelx_estimated_absorpt_t_max   0.926
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
Cl1 Cl 1.38894(7) 0.45607(3) 0.61084(6) 0.03438(19) Uani 1 1 d . . . . .
Cl2 Cl 1.40280(7) 0.33169(4) 0.71743(6) 0.0381(2) Uani 1 1 d . . . . .
Cl3 Cl 0.93343(7) 0.01170(3) 0.34499(7) 0.0400(2) Uani 1 1 d . . . . .
Cl4 Cl 0.75064(8) 0.03366(3) 0.13550(6) 0.03489(19) Uani 1 1 d . . . . .
Cl5 Cl 0.57528(7) 0.46345(3) -0.12865(6) 0.03336(19) Uani 1 1 d . . . . .
Cl6 Cl 0.72512(8) 0.56652(3) 0.00015(6) 0.0392(2) Uani 1 1 d . . . . .
O1 O 0.61398(17) 0.34079(9) 0.47046(14) 0.0277(5) Uani 1 1 d . . . . .
N1 N 0.8468(2) 0.34501(10) 0.47256(17) 0.0215(5) Uani 1 1 d . . . . .
N2 N 0.9074(2) 0.24575(10) 0.51413(18) 0.0255(5) Uani 1 1 d . . . . .
N3 N 0.7337(2) 0.26709(10) 0.37897(17) 0.0220(5) Uani 1 1 d . . . . .
N4 N 0.6499(2) 0.28363(10) 0.20158(17) 0.0224(5) Uani 1 1 d . . . . .
N5 N 0.7149(2) 0.36336(10) 0.31405(17) 0.0219(5) Uani 1 1 d . . . . .
N6 N 0.8689(2) 0.43481(10) 0.38359(18) 0.0238(5) Uani 1 1 d . . . . .
C1 C 0.9097(3) 0.39619(12) 0.4588(2) 0.0232(6) Uani 1 1 d . . . . .
C2 C 1.0353(3) 0.39192(12) 0.5241(2) 0.0228(6) Uani 1 1 d . . . . .
C3 C 1.1411(3) 0.42967(12) 0.5378(2) 0.0242(6) Uani 1 1 d . . . . .
H3A H 1.135835 0.467773 0.507629 0.029 Uiso 1 1 calc R U . . .
C4 C 1.2540(3) 0.41050(13) 0.5963(2) 0.0250(6) Uani 1 1 d . . . . .
C5 C 1.2623(3) 0.35429(13) 0.6413(2) 0.0254(6) Uani 1 1 d . . . . .
C6 C 1.1591(3) 0.31568(13) 0.6251(2) 0.0254(6) Uani 1 1 d . . . . .
H6A H 1.166131 0.277094 0.653338 0.031 Uiso 1 1 calc R U . . .
C7 C 1.0449(3) 0.33465(12) 0.5668(2) 0.0230(6) Uani 1 1 d . . . . .
C8 C 0.9263(3) 0.30388(12) 0.5259(2) 0.0234(6) Uani 1 1 d . . . . .
C9 C 0.8171(3) 0.22868(12) 0.4355(2) 0.0231(6) Uani 1 1 d . . . . .
C10 C 0.8130(2) 0.17508(12) 0.3760(2) 0.0229(6) Uani 1 1 d . . . . .
C11 C 0.8783(3) 0.12187(12) 0.3951(2) 0.0262(7) Uani 1 1 d . . . . .
H11A H 0.933561 0.115151 0.458354 0.031 Uiso 1 1 calc R U . . .
C12 C 0.8605(3) 0.07945(12) 0.3200(2) 0.0270(7) Uani 1 1 d . . . . .
C13 C 0.7804(3) 0.08978(12) 0.2251(2) 0.0252(6) Uani 1 1 d . . . . .
C14 C 0.7198(3) 0.14308(12) 0.2036(2) 0.0233(6) Uani 1 1 d . . . . .
H14A H 0.668863 0.150190 0.138562 0.028 Uiso 1 1 calc R U . . .
C15 C 0.7351(2) 0.18630(12) 0.2797(2) 0.0226(6) Uani 1 1 d . . . . .
C16 C 0.6926(2) 0.24719(12) 0.2806(2) 0.0215(6) Uani 1 1 d . . . . .
C17 C 0.6662(2) 0.34149(12) 0.2188(2) 0.0225(6) Uani 1 1 d . . . . .
C18 C 0.6696(2) 0.39093(12) 0.1474(2) 0.0238(6) Uani 1 1 d . . . . .
C19 C 0.6232(3) 0.39864(13) 0.0435(2) 0.0251(6) Uani 1 1 d . . . . .
H19A H 0.580053 0.367533 0.003879 0.030 Uiso 1 1 calc R U . . .
C20 C 0.6411(3) 0.45249(13) -0.0012(2) 0.0269(7) Uani 1 1 d . . . . .
C21 C 0.7072(3) 0.49831(12) 0.0562(2) 0.0275(7) Uani 1 1 d . . . . .
C22 C 0.7563(3) 0.49124(13) 0.1590(2) 0.0259(7) Uani 1 1 d . . . . .
H22A H 0.802360 0.522109 0.197251 0.031 Uiso 1 1 calc R U . . .
C23 C 0.7364(2) 0.43759(12) 0.2050(2) 0.0238(6) Uani 1 1 d . . . . .
C24 C 0.7746(3) 0.41622(12) 0.3092(2) 0.0236(6) Uani 1 1 d . . . . .
C25 C 0.4889(3) 0.32275(13) 0.4334(2) 0.0271(7) Uani 1 1 d . . . . .
C26 C 0.4452(3) 0.26911(13) 0.4717(2) 0.0322(7) Uani 1 1 d . . . . .
H26A H 0.502572 0.246053 0.518590 0.039 Uiso 1 1 calc R U . . .
C27 C 0.3211(3) 0.25051(14) 0.4415(3) 0.0380(8) Uani 1 1 d . . . . .
H27A H 0.292097 0.214762 0.468041 0.046 Uiso 1 1 calc R U . . .
C28 C 0.2359(3) 0.28389(14) 0.3713(2) 0.0308(7) Uani 1 1 d . . . . .
C29 C 0.1047(3) 0.26558(16) 0.3367(3) 0.0415(8) Uani 1 1 d . . . . .
H29A H 0.073759 0.229726 0.361393 0.050 Uiso 1 1 calc R U . . .
C30 C 0.0251(3) 0.29866(17) 0.2696(3) 0.0438(9) Uani 1 1 d . . . . .
H30A H -0.061112 0.285757 0.247003 0.053 Uiso 1 1 calc R U . . .
C31 C 0.0682(3) 0.35185(17) 0.2328(3) 0.0446(9) Uani 1 1 d . . . . .
H31A H 0.010876 0.374835 0.185655 0.054 Uiso 1 1 calc R U . . .
C32 C 0.1923(3) 0.37105(15) 0.2641(3) 0.0420(8) Uani 1 1 d . . . . .
H32A H 0.220501 0.407248 0.238599 0.050 Uiso 1 1 calc R U . . .
C33 C 0.2772(3) 0.33781(13) 0.3329(2) 0.0282(7) Uani 1 1 d . . . . .
C34 C 0.4092(3) 0.35636(14) 0.3671(2) 0.0310(7) Uani 1 1 d . . . . .
H34A H 0.439802 0.392373 0.342828 0.037 Uiso 1 1 calc R U . . .
B1 B 0.7177(3) 0.32943(14) 0.4118(2) 0.0238(7) 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 0.0033 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'
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'
Cl Cl 0.1484 0.1585 '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
C25 O1 B1 120.1(2) . . ?
C1 N1 C8 112.6(2) . . ?
C1 N1 B1 122.9(2) . . ?
C8 N1 B1 122.5(2) . . ?
C8 N2 C9 116.5(2) . . ?
C9 N3 C16 112.6(2) . . ?
C9 N3 B1 122.4(2) . . ?
C16 N3 B1 123.3(2) . . ?
C17 N4 C16 117.0(2) . . ?
C24 N5 C17 112.9(2) . . ?
C24 N5 B1 123.0(2) . . ?
C17 N5 B1 123.6(2) . . ?
C1 N6 C24 116.5(2) . . ?
N6 C1 N1 123.4(2) . . ?
N6 C1 C2 129.5(3) . . ?
N1 C1 C2 105.9(2) . . ?
C3 C2 C7 120.6(2) . . ?
C3 C2 C1 131.5(3) . . ?
C7 C2 C1 107.4(2) . . ?
C4 C3 C2 118.3(3) . . ?
C4 C3 H3A 120.8 . . ?
C2 C3 H3A 120.8 . . ?
C3 C4 C5 121.1(3) . . ?
C3 C4 Cl1 119.0(2) . . ?
C5 C4 Cl1 119.9(2) . . ?
C6 C5 C4 121.0(2) . . ?
C6 C5 Cl2 118.4(2) . . ?
C4 C5 Cl2 120.5(2) . . ?
C5 C6 C7 118.3(3) . . ?
C5 C6 H6A 120.9 . . ?
C7 C6 H6A 120.9 . . ?
C6 C7 C2 120.7(2) . . ?
C6 C7 C8 132.0(3) . . ?
C2 C7 C8 106.9(2) . . ?
N2 C8 N1 123.0(2) . . ?
N2 C8 C7 128.3(2) . . ?
N1 C8 C7 106.2(2) . . ?
N2 C9 N3 123.1(2) . . ?
N2 C9 C10 128.2(2) . . ?
N3 C9 C10 106.3(2) . . ?
C11 C10 C15 121.1(3) . . ?
C11 C10 C9 131.4(3) . . ?
C15 C10 C9 107.2(2) . . ?
C12 C11 C10 118.1(3) . . ?
C12 C11 H11A 121.0 . . ?
C10 C11 H11A 121.0 . . ?
C11 C12 C13 121.1(3) . . ?
C11 C12 Cl3 118.7(2) . . ?
C13 C12 Cl3 120.2(2) . . ?
C14 C13 C12 121.4(3) . . ?
C14 C13 Cl4 118.6(2) . . ?
C12 C13 Cl4 119.9(2) . . ?
C13 C14 C15 118.3(3) . . ?
C13 C14 H14A 120.8 . . ?
C15 C14 H14A 120.8 . . ?
C14 C15 C10 120.0(3) . . ?
C14 C15 C16 132.4(3) . . ?
C10 C15 C16 107.4(2) . . ?
N4 C16 N3 122.7(2) . . ?
N4 C16 C15 130.2(2) . . ?
N3 C16 C15 105.5(2) . . ?
N4 C17 N5 122.0(2) . . ?
N4 C17 C18 131.3(3) . . ?
N5 C17 C18 105.2(2) . . ?
C19 C18 C23 120.0(3) . . ?
C19 C18 C17 133.3(3) . . ?
C23 C18 C17 106.8(2) . . ?
C20 C19 C18 118.5(3) . . ?
C20 C19 H19A 120.7 . . ?
C18 C19 H19A 120.7 . . ?
C19 C20 C21 121.1(3) . . ?
C19 C20 Cl5 118.5(2) . . ?
C21 C20 Cl5 120.3(2) . . ?
C22 C21 C20 121.3(3) . . ?
C22 C21 Cl6 118.0(2) . . ?
C20 C21 Cl6 120.7(2) . . ?
C21 C22 C23 117.9(3) . . ?
C21 C22 H22A 121.0 . . ?
C23 C22 H22A 121.0 . . ?
C22 C23 C18 121.1(3) . . ?
C22 C23 C24 131.7(3) . . ?
C18 C23 C24 107.2(2) . . ?
N6 C24 N5 122.3(2) . . ?
N6 C24 C23 130.4(3) . . ?
N5 C24 C23 106.0(2) . . ?
C34 C25 O1 121.2(3) . . ?
C34 C25 C26 121.0(3) . . ?
O1 C25 C26 117.7(3) . . ?
C27 C26 C25 120.2(3) . . ?
C27 C26 H26A 119.9 . . ?
C25 C26 H26A 119.9 . . ?
C26 C27 C28 120.4(3) . . ?
C26 C27 H27A 119.8 . . ?
C28 C27 H27A 119.8 . . ?
C27 C28 C33 120.3(3) . . ?
C27 C28 C29 122.2(3) . . ?
C33 C28 C29 117.5(3) . . ?
C30 C29 C28 120.8(3) . . ?
C30 C29 H29A 119.6 . . ?
C28 C29 H29A 119.6 . . ?
C29 C30 C31 120.6(3) . . ?
C29 C30 H30A 119.7 . . ?
C31 C30 H30A 119.7 . . ?
C32 C31 C30 120.5(3) . . ?
C32 C31 H31A 119.7 . . ?
C30 C31 H31A 119.7 . . ?
C31 C32 C33 120.3(3) . . ?
C31 C32 H32A 119.8 . . ?
C33 C32 H32A 119.8 . . ?
C32 C33 C28 120.2(3) . . ?
C32 C33 C34 122.0(3) . . ?
C28 C33 C34 117.8(3) . . ?
C25 C34 C33 120.2(3) . . ?
C25 C34 H34A 119.9 . . ?
C33 C34 H34A 119.9 . . ?
O1 B1 N5 116.3(2) . . ?
O1 B1 N3 116.6(2) . . ?
N5 B1 N3 103.4(2) . . ?
O1 B1 N1 111.1(2) . . ?
N5 B1 N1 103.7(2) . . ?
N3 B1 N1 104.3(2) . . ?
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
Cl1 C4 1.733(3) . ?
Cl2 C5 1.725(3) . ?
Cl3 C12 1.727(3) . ?
Cl4 C13 1.730(3) . ?
Cl5 C20 1.728(3) . ?
Cl6 C21 1.736(3) . ?
O1 C25 1.385(3) . ?
O1 B1 1.437(4) . ?
N1 C1 1.360(3) . ?
N1 C8 1.371(3) . ?
N1 B1 1.502(4) . ?
N2 C8 1.341(3) . ?
N2 C9 1.347(3) . ?
N3 C9 1.370(3) . ?
N3 C16 1.374(3) . ?
N3 B1 1.497(4) . ?
N4 C17 1.341(3) . ?
N4 C16 1.349(3) . ?
N5 C24 1.358(3) . ?
N5 C17 1.370(3) . ?
N5 B1 1.491(4) . ?
N6 C1 1.341(3) . ?
N6 C24 1.346(3) . ?
C1 C2 1.459(4) . ?
C2 C3 1.387(4) . ?
C2 C7 1.414(4) . ?
C3 C4 1.378(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.404(4) . ?
C5 C6 1.380(4) . ?
C6 C7 1.386(4) . ?
C6 H6A 0.9500 . ?
C7 C8 1.452(4) . ?
C9 C10 1.443(4) . ?
C10 C11 1.392(4) . ?
C10 C15 1.421(4) . ?
C11 C12 1.370(4) . ?
C11 H11A 0.9500 . ?
C12 C13 1.412(4) . ?
C13 C14 1.376(4) . ?
C14 C15 1.391(4) . ?
C14 H14A 0.9500 . ?
C15 C16 1.453(4) . ?
C17 C18 1.465(4) . ?
C18 C19 1.388(4) . ?
C18 C23 1.423(4) . ?
C19 C20 1.380(4) . ?
C19 H19A 0.9500 . ?
C20 C21 1.404(4) . ?
C21 C22 1.379(4) . ?
C22 C23 1.389(4) . ?
C22 H22A 0.9500 . ?
C23 C24 1.448(4) . ?
C25 C34 1.348(4) . ?
C25 C26 1.418(4) . ?
C26 C27 1.362(4) . ?
C26 H26A 0.9500 . ?
C27 C28 1.403(4) . ?
C27 H27A 0.9500 . ?
C28 C33 1.415(4) . ?
C28 C29 1.438(4) . ?
C29 C30 1.346(5) . ?
C29 H29A 0.9500 . ?
C30 C31 1.399(5) . ?
C30 H30A 0.9500 . ?
C31 C32 1.369(4) . ?
C31 H31A 0.9500 . ?
C32 C33 1.391(4) . ?
C32 H32A 0.9500 . ?
C33 C34 1.445(4) . ?
C34 H34A 0.9500 . ?
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
C24 N6 C1 N1 -11.8(4) . . . . ?
C24 N6 C1 C2 153.4(3) . . . . ?
C8 N1 C1 N6 157.5(3) . . . . ?
B1 N1 C1 N6 -6.5(4) . . . . ?
C8 N1 C1 C2 -10.6(3) . . . . ?
B1 N1 C1 C2 -174.6(2) . . . . ?
N6 C1 C2 C3 9.8(5) . . . . ?
N1 C1 C2 C3 176.9(3) . . . . ?
N6 C1 C2 C7 -161.6(3) . . . . ?
N1 C1 C2 C7 5.5(3) . . . . ?
C7 C2 C3 C4 -1.8(4) . . . . ?
C1 C2 C3 C4 -172.2(3) . . . . ?
C2 C3 C4 C5 -0.2(4) . . . . ?
C2 C3 C4 Cl1 177.9(2) . . . . ?
C3 C4 C5 C6 2.4(4) . . . . ?
Cl1 C4 C5 C6 -175.6(2) . . . . ?
C3 C4 C5 Cl2 -178.1(2) . . . . ?
Cl1 C4 C5 Cl2 3.8(3) . . . . ?
C4 C5 C6 C7 -2.6(4) . . . . ?
Cl2 C5 C6 C7 177.9(2) . . . . ?
C5 C6 C7 C2 0.6(4) . . . . ?
C5 C6 C7 C8 171.7(3) . . . . ?
C3 C2 C7 C6 1.6(4) . . . . ?
C1 C2 C7 C6 174.1(3) . . . . ?
C3 C2 C7 C8 -171.5(2) . . . . ?
C1 C2 C7 C8 1.0(3) . . . . ?
C9 N2 C8 N1 9.8(4) . . . . ?
C9 N2 C8 C7 -149.6(3) . . . . ?
C1 N1 C8 N2 -152.0(3) . . . . ?
B1 N1 C8 N2 12.1(4) . . . . ?
C1 N1 C8 C7 11.2(3) . . . . ?
B1 N1 C8 C7 175.4(2) . . . . ?
C6 C7 C8 N2 -17.0(5) . . . . ?
C2 C7 C8 N2 155.0(3) . . . . ?
C6 C7 C8 N1 -179.1(3) . . . . ?
C2 C7 C8 N1 -7.1(3) . . . . ?
C8 N2 C9 N3 -9.8(4) . . . . ?
C8 N2 C9 C10 150.1(3) . . . . ?
C16 N3 C9 N2 153.2(3) . . . . ?
B1 N3 C9 N2 -12.1(4) . . . . ?
C16 N3 C9 C10 -10.5(3) . . . . ?
B1 N3 C9 C10 -175.8(2) . . . . ?
N2 C9 C10 C11 16.8(5) . . . . ?
N3 C9 C10 C11 179.4(3) . . . . ?
N2 C9 C10 C15 -156.8(3) . . . . ?
N3 C9 C10 C15 5.8(3) . . . . ?
C15 C10 C11 C12 -3.0(4) . . . . ?
C9 C10 C11 C12 -175.8(3) . . . . ?
C10 C11 C12 C13 1.3(4) . . . . ?
C10 C11 C12 Cl3 -176.5(2) . . . . ?
C11 C12 C13 C14 1.4(4) . . . . ?
Cl3 C12 C13 C14 179.2(2) . . . . ?
C11 C12 C13 Cl4 -175.4(2) . . . . ?
Cl3 C12 C13 Cl4 2.3(3) . . . . ?
C12 C13 C14 C15 -2.5(4) . . . . ?
Cl4 C13 C14 C15 174.4(2) . . . . ?
C13 C14 C15 C10 0.8(4) . . . . ?
C13 C14 C15 C16 175.5(3) . . . . ?
C11 C10 C15 C14 2.0(4) . . . . ?
C9 C10 C15 C14 176.4(2) . . . . ?
C11 C10 C15 C16 -174.0(2) . . . . ?
C9 C10 C15 C16 0.4(3) . . . . ?
C17 N4 C16 N3 9.4(4) . . . . ?
C17 N4 C16 C15 -153.8(3) . . . . ?
C9 N3 C16 N4 -156.1(2) . . . . ?
B1 N3 C16 N4 9.1(4) . . . . ?
C9 N3 C16 C15 10.7(3) . . . . ?
B1 N3 C16 C15 175.8(2) . . . . ?
C14 C15 C16 N4 -16.3(5) . . . . ?
C10 C15 C16 N4 158.9(3) . . . . ?
C14 C15 C16 N3 178.3(3) . . . . ?
C10 C15 C16 N3 -6.4(3) . . . . ?
C16 N4 C17 N5 -4.8(4) . . . . ?
C16 N4 C17 C18 158.9(3) . . . . ?
C24 N5 C17 N4 153.8(2) . . . . ?
B1 N5 C17 N4 -18.6(4) . . . . ?
C24 N5 C17 C18 -13.6(3) . . . . ?
B1 N5 C17 C18 174.0(2) . . . . ?
N4 C17 C18 C19 21.3(5) . . . . ?
N5 C17 C18 C19 -173.0(3) . . . . ?
N4 C17 C18 C23 -158.5(3) . . . . ?
N5 C17 C18 C23 7.2(3) . . . . ?
C23 C18 C19 C20 -1.3(4) . . . . ?
C17 C18 C19 C20 178.9(3) . . . . ?
C18 C19 C20 C21 1.4(4) . . . . ?
C18 C19 C20 Cl5 -176.4(2) . . . . ?
C19 C20 C21 C22 -0.2(4) . . . . ?
Cl5 C20 C21 C22 177.6(2) . . . . ?
C19 C20 C21 Cl6 -178.2(2) . . . . ?
Cl5 C20 C21 Cl6 -0.4(3) . . . . ?
C20 C21 C22 C23 -1.1(4) . . . . ?
Cl6 C21 C22 C23 176.9(2) . . . . ?
C21 C22 C23 C18 1.2(4) . . . . ?
C21 C22 C23 C24 179.8(3) . . . . ?
C19 C18 C23 C22 0.0(4) . . . . ?
C17 C18 C23 C22 179.9(2) . . . . ?
C19 C18 C23 C24 -178.9(2) . . . . ?
C17 C18 C23 C24 0.9(3) . . . . ?
C1 N6 C24 N5 5.9(4) . . . . ?
C1 N6 C24 C23 -159.0(3) . . . . ?
C17 N5 C24 N6 -153.8(2) . . . . ?
B1 N5 C24 N6 18.6(4) . . . . ?
C17 N5 C24 C23 14.3(3) . . . . ?
B1 N5 C24 C23 -173.3(2) . . . . ?
C22 C23 C24 N6 -20.8(5) . . . . ?
C18 C23 C24 N6 158.0(3) . . . . ?
C22 C23 C24 N5 172.4(3) . . . . ?
C18 C23 C24 N5 -8.8(3) . . . . ?
B1 O1 C25 C34 -85.2(3) . . . . ?
B1 O1 C25 C26 98.0(3) . . . . ?
C34 C25 C26 C27 0.3(5) . . . . ?
O1 C25 C26 C27 177.1(3) . . . . ?
C25 C26 C27 C28 0.7(5) . . . . ?
C26 C27 C28 C33 -1.3(5) . . . . ?
C26 C27 C28 C29 179.4(3) . . . . ?
C27 C28 C29 C30 179.8(3) . . . . ?
C33 C28 C29 C30 0.4(5) . . . . ?
C28 C29 C30 C31 -0.5(5) . . . . ?
C29 C30 C31 C32 0.3(5) . . . . ?
C30 C31 C32 C33 0.0(5) . . . . ?
C31 C32 C33 C28 -0.1(5) . . . . ?
C31 C32 C33 C34 179.5(3) . . . . ?
C27 C28 C33 C32 -179.5(3) . . . . ?
C29 C28 C33 C32 -0.1(4) . . . . ?
C27 C28 C33 C34 0.9(4) . . . . ?
C29 C28 C33 C34 -179.7(3) . . . . ?
O1 C25 C34 C33 -177.3(2) . . . . ?
C26 C25 C34 C33 -0.7(4) . . . . ?
C32 C33 C34 C25 -179.5(3) . . . . ?
C28 C33 C34 C25 0.1(4) . . . . ?
C25 O1 B1 N5 69.6(3) . . . . ?
C25 O1 B1 N3 -52.9(4) . . . . ?
C25 O1 B1 N1 -172.1(2) . . . . ?
C24 N5 B1 O1 90.7(3) . . . . ?
C17 N5 B1 O1 -97.7(3) . . . . ?
C24 N5 B1 N3 -140.1(2) . . . . ?
C17 N5 B1 N3 31.5(3) . . . . ?
C24 N5 B1 N1 -31.5(3) . . . . ?
C17 N5 B1 N1 140.1(2) . . . . ?
C9 N3 B1 O1 -94.0(3) . . . . ?
C16 N3 B1 O1 102.2(3) . . . . ?
C9 N3 B1 N5 137.0(2) . . . . ?
C16 N3 B1 N5 -26.7(3) . . . . ?
C9 N3 B1 N1 28.8(3) . . . . ?
C16 N3 B1 N1 -134.9(2) . . . . ?
C1 N1 B1 O1 -100.0(3) . . . . ?
C8 N1 B1 O1 97.5(3) . . . . ?
C1 N1 B1 N5 25.6(3) . . . . ?
C8 N1 B1 N5 -136.8(2) . . . . ?
C1 N1 B1 N3 133.6(3) . . . . ?
C8 N1 B1 N3 -28.9(3) . . . . ?
