#------------------------------------------------------------------------------
#$Date: 2022-05-05 23:31:00 +0300 (Thu, 05 May 2022) $
#$Revision: 274972 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/44/7244400.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_7244400
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         'C30 H11 B Cl6 N6 O'
_chemical_formula_sum            'C30 H11 B Cl6 N6 O'
_chemical_formula_weight         694.96
_chemical_name_systematic        PhO-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                 96.620(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.1387(10)
_cell_length_b                   14.9262(10)
_cell_length_c                   14.6051(11)
_cell_measurement_reflns_used    5554
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.69
_cell_measurement_theta_min      2.40
_cell_volume                     2845.1(4)
_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 0.993
_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  0.0704
_diffrn_reflns_av_unetI/netI     0.0628
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            35148
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.591
_diffrn_reflns_theta_min         1.560
_diffrn_source
'sealed tube with Bruker Triumph monochromator'
_exptl_absorpt_coefficient_mu    0.643
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7022
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_description       Block
_exptl_crystal_F_000             1392
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: toluene/heptane'
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6539
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0409
_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)+(0.0383P)²+1.4189P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0811
_refine_ls_wR_factor_ref         0.1011
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4135
_reflns_number_total             6539
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce01320c2.cif
_cod_data_source_block           d19152_a
_cod_depositor_comments
'Adding full bibliography for 7244397--7244412.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7244400
_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   0.910
_shelx_estimated_absorpt_t_max   0.927
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 0.94752(5) 0.67466(6) 0.69356(7) 0.0502(2) Uani 1 1 d . . . . .
Cl2 Cl 0.90910(5) 0.46933(5) 0.72907(6) 0.0435(2) Uani 1 1 d . . . . .
Cl3 Cl 0.18493(6) 0.21468(4) 0.56129(5) 0.0401(2) Uani 1 1 d . . . . .
Cl4 Cl -0.01375(5) 0.33449(4) 0.53202(5) 0.03731(19) Uani 1 1 d . . . . .
Cl5 Cl 0.11008(6) 0.99051(5) 0.40911(6) 0.0493(2) Uani 1 1 d . . . . .
Cl6 Cl 0.33578(6) 1.06649(4) 0.43431(5) 0.03410(18) Uani 1 1 d . . . . .
O1 O 0.35913(13) 0.67372(11) 0.85794(12) 0.0248(4) Uani 1 1 d . . . . .
N1 N 0.48681(15) 0.64735(13) 0.74609(14) 0.0204(5) Uani 1 1 d . . . . .
N2 N 0.46546(15) 0.48981(13) 0.72857(14) 0.0215(5) Uani 1 1 d . . . . .
N3 N 0.32127(15) 0.58676(13) 0.72103(14) 0.0197(5) Uani 1 1 d . . . . .
N4 N 0.18754(15) 0.67533(13) 0.64379(14) 0.0218(5) Uani 1 1 d . . . . .
N5 N 0.34698(15) 0.74159(13) 0.70092(13) 0.0184(4) Uani 1 1 d . . . . .
N6 N 0.51690(15) 0.79110(13) 0.68440(14) 0.0209(5) Uani 1 1 d . . . . .
C1 C 0.55053(18) 0.71165(16) 0.71802(17) 0.0212(6) Uani 1 1 d . . . . .
C2 C 0.64890(18) 0.66696(17) 0.71429(17) 0.0226(6) Uani 1 1 d . . . . .
C3 C 0.74555(19) 0.69768(18) 0.69875(18) 0.0278(6) Uani 1 1 d . . . . .
H3A H 0.756290 0.758811 0.684502 0.033 Uiso 1 1 calc R U . . .
C4 C 0.82540(19) 0.63691(19) 0.70460(19) 0.0300(6) Uani 1 1 d . . . . .
C5 C 0.8088(2) 0.54509(19) 0.72064(19) 0.0293(6) Uani 1 1 d . . . . .
C6 C 0.71239(19) 0.51320(18) 0.73044(17) 0.0256(6) Uani 1 1 d . . . . .
H6A H 0.700729 0.450911 0.737631 0.031 Uiso 1 1 calc R U . . .
C7 C 0.63264(19) 0.57419(17) 0.72955(17) 0.0227(6) Uani 1 1 d . . . . .
C8 C 0.52516(19) 0.56281(16) 0.74093(17) 0.0215(5) Uani 1 1 d . . . . .
C9 C 0.36380(18) 0.50439(16) 0.71302(17) 0.0206(5) Uani 1 1 d . . . . .
C10 C 0.28202(19) 0.44865(16) 0.66820(17) 0.0215(6) Uani 1 1 d . . . . .
C11 C 0.27967(19) 0.35928(16) 0.64102(18) 0.0238(6) Uani 1 1 d . . . . .
H11A H 0.338740 0.322455 0.652488 0.029 Uiso 1 1 calc R U . . .
C12 C 0.1890(2) 0.32552(16) 0.59685(18) 0.0266(6) Uani 1 1 d . . . . .
C13 C 0.1012(2) 0.37953(17) 0.58022(18) 0.0256(6) Uani 1 1 d . . . . .
C14 C 0.10469(19) 0.46977(16) 0.60103(18) 0.0234(6) Uani 1 1 d . . . . .
H14A H 0.046720 0.507040 0.585166 0.028 Uiso 1 1 calc R U . . .
C15 C 0.19520(18) 0.50476(16) 0.64583(17) 0.0213(5) Uani 1 1 d . . . . .
C16 C 0.22609(18) 0.59579(16) 0.67362(17) 0.0201(5) Uani 1 1 d . . . . .
C17 C 0.25196(18) 0.74585(16) 0.65219(17) 0.0205(5) Uani 1 1 d . . . . .
C18 C 0.25117(19) 0.82752(15) 0.59773(17) 0.0212(5) Uani 1 1 d . . . . .
C19 C 0.1756(2) 0.86735(16) 0.53625(18) 0.0257(6) Uani 1 1 d . . . . .
H19A H 0.107825 0.844273 0.528005 0.031 Uiso 1 1 calc R U . . .
C20 C 0.2024(2) 0.94155(17) 0.48755(19) 0.0276(6) Uani 1 1 d . . . . .
C21 C 0.3026(2) 0.97543(16) 0.49922(18) 0.0251(6) Uani 1 1 d . . . . .
C22 C 0.37830(19) 0.93605(16) 0.55910(17) 0.0223(6) Uani 1 1 d . . . . .
H22A H 0.446175 0.959046 0.566064 0.027 Uiso 1 1 calc R U . . .
C23 C 0.35268(19) 0.86190(16) 0.60892(17) 0.0208(5) Uani 1 1 d . . . . .
C24 C 0.41448(19) 0.80211(16) 0.67104(17) 0.0199(5) Uani 1 1 d . . . . .
C25 C 0.3799(2) 0.75234(17) 0.90507(17) 0.0242(6) Uani 1 1 d . . . . .
C26 C 0.2994(2) 0.81119(19) 0.91373(19) 0.0347(7) Uani 1 1 d . . . . .
H26A H 0.232471 0.797541 0.885434 0.042 Uiso 1 1 calc R U . . .
C27 C 0.3169(3) 0.8891(2) 0.9632(2) 0.0517(9) Uani 1 1 d . . . . .
H27A H 0.261787 0.929092 0.969063 0.062 Uiso 1 1 calc R U . . .
C28 C 0.4132(4) 0.9094(2) 1.0042(2) 0.0556(10) Uani 1 1 d . . . . .
H28A H 0.424715 0.963247 1.038403 0.067 Uiso 1 1 calc R U . . .
C29 C 0.4934(3) 0.8514(2) 0.9957(2) 0.0489(9) Uani 1 1 d . . . . .
H29A H 0.560250 0.866051 1.023481 0.059 Uiso 1 1 calc R U . . .
C30 C 0.4770(2) 0.77119(19) 0.94645(18) 0.0327(7) Uani 1 1 d . . . . .
H30A H 0.531853 0.730592 0.941703 0.039 Uiso 1 1 calc R U . . .
B1 B 0.3789(2) 0.66509(18) 0.7639(2) 0.0203(6) 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'
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'
B B 0.0013 0.0007 '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 120.69(19) . . ?
C8 N1 C1 113.0(2) . . ?
C8 N1 B1 122.5(2) . . ?
C1 N1 B1 123.6(2) . . ?
C8 N2 C9 116.4(2) . . ?
C9 N3 C16 114.0(2) . . ?
C9 N3 B1 123.4(2) . . ?
C16 N3 B1 121.8(2) . . ?
C16 N4 C17 116.8(2) . . ?
C17 N5 C24 112.9(2) . . ?
C17 N5 B1 122.1(2) . . ?
C24 N5 B1 123.6(2) . . ?
C1 N6 C24 116.3(2) . . ?
N6 C1 N1 123.0(2) . . ?
N6 C1 C2 130.3(2) . . ?
N1 C1 C2 105.4(2) . . ?
C3 C2 C7 120.1(2) . . ?
C3 C2 C1 133.1(2) . . ?
C7 C2 C1 106.8(2) . . ?
C4 C3 C2 118.3(2) . . ?
C4 C3 H3A 120.9 . . ?
C2 C3 H3A 120.9 . . ?
C3 C4 C5 121.1(2) . . ?
C3 C4 Cl1 119.2(2) . . ?
C5 C4 Cl1 119.7(2) . . ?
C6 C5 C4 121.0(2) . . ?
C6 C5 Cl2 118.0(2) . . ?
C4 C5 Cl2 121.0(2) . . ?
C5 C6 C7 118.4(2) . . ?
C5 C6 H6A 120.8 . . ?
C7 C6 H6A 120.8 . . ?
C6 C7 C2 120.9(2) . . ?
C6 C7 C8 131.8(2) . . ?
C2 C7 C8 107.3(2) . . ?
N2 C8 N1 123.0(2) . . ?
N2 C8 C7 129.9(2) . . ?
N1 C8 C7 105.6(2) . . ?
N2 C9 N3 122.7(2) . . ?
N2 C9 C10 130.6(2) . . ?
N3 C9 C10 105.4(2) . . ?
C11 C10 C15 120.5(2) . . ?
C11 C10 C9 131.9(2) . . ?
C15 C10 C9 107.3(2) . . ?
C12 C11 C10 118.2(2) . . ?
C12 C11 H11A 120.9 . . ?
C10 C11 H11A 120.9 . . ?
C11 C12 C13 121.2(2) . . ?
C11 C12 Cl3 118.9(2) . . ?
C13 C12 Cl3 120.0(2) . . ?
C14 C13 C12 121.1(2) . . ?
C14 C13 Cl4 118.3(2) . . ?
C12 C13 Cl4 120.59(19) . . ?
C13 C14 C15 118.3(2) . . ?
C13 C14 H14A 120.8 . . ?
C15 C14 H14A 120.8 . . ?
C14 C15 C10 120.4(2) . . ?
C14 C15 C16 132.4(2) . . ?
C10 C15 C16 107.1(2) . . ?
N4 C16 N3 122.8(2) . . ?
N4 C16 C15 130.5(2) . . ?
N3 C16 C15 104.9(2) . . ?
N4 C17 N5 122.6(2) . . ?
N4 C17 C18 129.8(2) . . ?
N5 C17 C18 105.8(2) . . ?
C19 C18 C23 120.6(2) . . ?
C19 C18 C17 132.1(2) . . ?
C23 C18 C17 107.0(2) . . ?
C20 C19 C18 118.0(2) . . ?
C20 C19 H19A 121.0 . . ?
C18 C19 H19A 121.0 . . ?
C19 C20 C21 121.1(2) . . ?
C19 C20 Cl5 118.6(2) . . ?
C21 C20 Cl5 120.3(2) . . ?
C22 C21 C20 121.5(2) . . ?
C22 C21 Cl6 118.1(2) . . ?
C20 C21 Cl6 120.4(2) . . ?
C21 C22 C23 118.2(2) . . ?
C21 C22 H22A 120.9 . . ?
C23 C22 H22A 120.9 . . ?
C22 C23 C18 120.6(2) . . ?
C22 C23 C24 131.8(2) . . ?
C18 C23 C24 107.4(2) . . ?
N6 C24 N5 123.0(2) . . ?
N6 C24 C23 130.0(2) . . ?
N5 C24 C23 105.5(2) . . ?
O1 C25 C30 121.0(2) . . ?
O1 C25 C26 118.5(2) . . ?
C30 C25 C26 120.4(3) . . ?
C27 C26 C25 120.0(3) . . ?
C27 C26 H26A 120.0 . . ?
C25 C26 H26A 120.0 . . ?
C28 C27 C26 120.4(3) . . ?
C28 C27 H27A 119.8 . . ?
C26 C27 H27A 119.8 . . ?
C27 C28 C29 119.9(3) . . ?
C27 C28 H28A 120.0 . . ?
C29 C28 H28A 120.0 . . ?
C28 C29 C30 120.6(3) . . ?
C28 C29 H29A 119.7 . . ?
C30 C29 H29A 119.7 . . ?
C25 C30 C29 118.7(3) . . ?
C25 C30 H30A 120.7 . . ?
C29 C30 H30A 120.7 . . ?
O1 B1 N3 109.5(2) . . ?
O1 B1 N1 117.6(2) . . ?
N3 B1 N1 103.5(2) . . ?
O1 B1 N5 116.9(2) . . ?
N3 B1 N5 104.4(2) . . ?
N1 B1 N5 103.5(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 1.726(3) . ?
Cl2 C5 1.730(3) . ?
Cl3 C12 1.733(2) . ?
Cl4 C13 1.728(3) . ?
Cl5 C20 1.731(3) . ?
Cl6 C21 1.741(3) . ?
O1 C25 1.372(3) . ?
O1 B1 1.433(3) . ?
N1 C8 1.364(3) . ?
N1 C1 1.367(3) . ?
N1 B1 1.494(3) . ?
N2 C8 1.342(3) . ?
N2 C9 1.347(3) . ?
N3 C9 1.361(3) . ?
N3 C16 1.364(3) . ?
N3 B1 1.491(3) . ?
N4 C16 1.343(3) . ?
N4 C17 1.348(3) . ?
N5 C17 1.365(3) . ?
N5 C24 1.372(3) . ?
N5 B1 1.495(3) . ?
N6 C1 1.339(3) . ?
N6 C24 1.347(3) . ?
C1 C2 1.461(3) . ?
C2 C3 1.393(3) . ?
C2 C7 1.423(3) . ?
C3 C4 1.382(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.412(4) . ?
C5 C6 1.376(4) . ?
C6 C7 1.387(3) . ?
C6 H6A 0.9500 . ?
C7 C8 1.451(3) . ?
C9 C10 1.454(3) . ?
C10 C11 1.391(3) . ?
C10 C15 1.423(3) . ?
C11 C12 1.383(4) . ?
C11 H11A 0.9500 . ?
C12 C13 1.405(4) . ?
C13 C14 1.380(3) . ?
C14 C15 1.391(3) . ?
C14 H14A 0.9500 . ?
C15 C16 1.462(3) . ?
C17 C18 1.455(3) . ?
C18 C19 1.392(3) . ?
C18 C23 1.421(3) . ?
C19 C20 1.383(4) . ?
C19 H19A 0.9500 . ?
C20 C21 1.402(4) . ?
C21 C22 1.378(4) . ?
C22 C23 1.387(3) . ?
C22 H22A 0.9500 . ?
C23 C24 1.452(3) . ?
C25 C30 1.377(4) . ?
C25 C26 1.391(4) . ?
C26 C27 1.374(4) . ?
C26 H26A 0.9500 . ?
C27 C28 1.369(5) . ?
C27 H27A 0.9500 . ?
C28 C29 1.380(5) . ?
C28 H28A 0.9500 . ?
C29 C30 1.400(4) . ?
C29 H29A 0.9500 . ?
C30 H30A 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 -6.1(3) . . . . ?
C24 N6 C1 C2 158.6(2) . . . . ?
C8 N1 C1 N6 154.2(2) . . . . ?
B1 N1 C1 N6 -15.2(4) . . . . ?
C8 N1 C1 C2 -13.8(3) . . . . ?
B1 N1 C1 C2 176.8(2) . . . . ?
N6 C1 C2 C3 19.8(5) . . . . ?
N1 C1 C2 C3 -173.4(3) . . . . ?
N6 C1 C2 C7 -159.4(2) . . . . ?
N1 C1 C2 C7 7.4(3) . . . . ?
C7 C2 C3 C4 -4.1(4) . . . . ?
C1 C2 C3 C4 176.7(3) . . . . ?
C2 C3 C4 C5 3.6(4) . . . . ?
C2 C3 C4 Cl1 -175.5(2) . . . . ?
C3 C4 C5 C6 0.4(4) . . . . ?
Cl1 C4 C5 C6 179.5(2) . . . . ?
C3 C4 C5 Cl2 -179.4(2) . . . . ?
Cl1 C4 C5 Cl2 -0.2(3) . . . . ?
C4 C5 C6 C7 -3.7(4) . . . . ?
Cl2 C5 C6 C7 176.0(2) . . . . ?
C5 C6 C7 C2 3.1(4) . . . . ?
C5 C6 C7 C8 -177.8(3) . . . . ?
C3 C2 C7 C6 0.8(4) . . . . ?
C1 C2 C7 C6 -179.8(2) . . . . ?
C3 C2 C7 C8 -178.5(2) . . . . ?
C1 C2 C7 C8 0.9(3) . . . . ?
C9 N2 C8 N1 5.8(3) . . . . ?
C9 N2 C8 C7 -157.8(2) . . . . ?
C1 N1 C8 N2 -152.6(2) . . . . ?
B1 N1 C8 N2 16.9(4) . . . . ?
C1 N1 C8 C7 14.4(3) . . . . ?
B1 N1 C8 C7 -176.1(2) . . . . ?
C6 C7 C8 N2 -22.3(5) . . . . ?
C2 C7 C8 N2 156.9(3) . . . . ?
C6 C7 C8 N1 171.9(3) . . . . ?
C2 C7 C8 N1 -8.8(3) . . . . ?
C8 N2 C9 N3 -8.4(3) . . . . ?
C8 N2 C9 C10 157.0(2) . . . . ?
C16 N3 C9 N2 158.5(2) . . . . ?
B1 N3 C9 N2 -11.6(4) . . . . ?
C16 N3 C9 C10 -10.1(3) . . . . ?
B1 N3 C9 C10 179.8(2) . . . . ?
N2 C9 C10 C11 11.8(5) . . . . ?
N3 C9 C10 C11 179.1(3) . . . . ?
N2 C9 C10 C15 -163.1(2) . . . . ?
N3 C9 C10 C15 4.1(3) . . . . ?
C15 C10 C11 C12 -3.8(4) . . . . ?
C9 C10 C11 C12 -178.2(3) . . . . ?
C10 C11 C12 C13 -0.4(4) . . . . ?
C10 C11 C12 Cl3 179.3(2) . . . . ?
C11 C12 C13 C14 5.0(4) . . . . ?
Cl3 C12 C13 C14 -174.7(2) . . . . ?
C11 C12 C13 Cl4 -175.6(2) . . . . ?
Cl3 C12 C13 Cl4 4.7(3) . . . . ?
C12 C13 C14 C15 -5.1(4) . . . . ?
Cl4 C13 C14 C15 175.5(2) . . . . ?
C13 C14 C15 C10 0.8(4) . . . . ?
C13 C14 C15 C16 176.8(3) . . . . ?
C11 C10 C15 C14 3.7(4) . . . . ?
C9 C10 C15 C14 179.3(2) . . . . ?
C11 C10 C15 C16 -173.2(2) . . . . ?
C9 C10 C15 C16 2.5(3) . . . . ?
C17 N4 C16 N3 8.3(4) . . . . ?
C17 N4 C16 C15 -153.9(3) . . . . ?
C9 N3 C16 N4 -154.5(2) . . . . ?
B1 N3 C16 N4 15.8(4) . . . . ?
C9 N3 C16 C15 11.5(3) . . . . ?
B1 N3 C16 C15 -178.2(2) . . . . ?
C14 C15 C16 N4 -19.9(5) . . . . ?
C10 C15 C16 N4 156.4(3) . . . . ?
C14 C15 C16 N3 175.5(3) . . . . ?
C10 C15 C16 N3 -8.1(3) . . . . ?
C16 N4 C17 N5 -9.9(4) . . . . ?
C16 N4 C17 C18 152.4(3) . . . . ?
C24 N5 C17 N4 154.1(2) . . . . ?
B1 N5 C17 N4 -12.5(4) . . . . ?
C24 N5 C17 C18 -11.8(3) . . . . ?
B1 N5 C17 C18 -178.4(2) . . . . ?
N4 C17 C18 C19 16.4(5) . . . . ?
N5 C17 C18 C19 -179.1(3) . . . . ?
N4 C17 C18 C23 -157.1(3) . . . . ?
N5 C17 C18 C23 7.4(3) . . . . ?
C23 C18 C19 C20 -0.7(4) . . . . ?
C17 C18 C19 C20 -173.5(3) . . . . ?
C18 C19 C20 C21 0.4(4) . . . . ?
C18 C19 C20 Cl5 178.71(19) . . . . ?
C19 C20 C21 C22 0.3(4) . . . . ?
Cl5 C20 C21 C22 -178.0(2) . . . . ?
C19 C20 C21 Cl6 177.7(2) . . . . ?
Cl5 C20 C21 Cl6 -0.6(3) . . . . ?
C20 C21 C22 C23 -0.7(4) . . . . ?
Cl6 C21 C22 C23 -178.18(18) . . . . ?
C21 C22 C23 C18 0.4(4) . . . . ?
C21 C22 C23 C24 174.7(2) . . . . ?
C19 C18 C23 C22 0.3(4) . . . . ?
C17 C18 C23 C22 174.7(2) . . . . ?
C19 C18 C23 C24 -175.3(2) . . . . ?
C17 C18 C23 C24 -0.9(3) . . . . ?
C1 N6 C24 N5 8.6(3) . . . . ?
C1 N6 C24 C23 -155.7(2) . . . . ?
C17 N5 C24 N6 -156.3(2) . . . . ?
B1 N5 C24 N6 10.1(4) . . . . ?
C17 N5 C24 C23 11.3(3) . . . . ?
B1 N5 C24 C23 177.6(2) . . . . ?
C22 C23 C24 N6 -14.5(4) . . . . ?
C18 C23 C24 N6 160.4(2) . . . . ?
C22 C23 C24 N5 179.2(2) . . . . ?
C18 C23 C24 N5 -5.9(3) . . . . ?
B1 O1 C25 C30 -83.4(3) . . . . ?
B1 O1 C25 C26 99.4(3) . . . . ?
O1 C25 C26 C27 177.7(2) . . . . ?
C30 C25 C26 C27 0.5(4) . . . . ?
C25 C26 C27 C28 0.1(5) . . . . ?
C26 C27 C28 C29 0.1(5) . . . . ?
C27 C28 C29 C30 -0.9(5) . . . . ?
O1 C25 C30 C29 -178.4(2) . . . . ?
C26 C25 C30 C29 -1.3(4) . . . . ?
C28 C29 C30 C25 1.4(4) . . . . ?
C25 O1 B1 N3 -162.5(2) . . . . ?
C25 O1 B1 N1 79.8(3) . . . . ?
C25 O1 B1 N5 -44.2(3) . . . . ?
C9 N3 B1 O1 -97.4(3) . . . . ?
C16 N3 B1 O1 93.2(3) . . . . ?
C9 N3 B1 N1 28.8(3) . . . . ?
C16 N3 B1 N1 -140.6(2) . . . . ?
C9 N3 B1 N5 136.8(2) . . . . ?
C16 N3 B1 N5 -32.6(3) . . . . ?
C8 N1 B1 O1 89.7(3) . . . . ?
C1 N1 B1 O1 -102.0(3) . . . . ?
C8 N1 B1 N3 -31.1(3) . . . . ?
C1 N1 B1 N3 137.2(2) . . . . ?
C8 N1 B1 N5 -139.8(2) . . . . ?
C1 N1 B1 N5 28.5(3) . . . . ?
C17 N5 B1 O1 -90.0(3) . . . . ?
C24 N5 B1 O1 104.9(3) . . . . ?
C17 N5 B1 N3 31.1(3) . . . . ?
C24 N5 B1 N3 -134.1(2) . . . . ?
C17 N5 B1 N1 139.1(2) . . . . ?
C24 N5 B1 N1 -26.0(3) . . . . ?
