#------------------------------------------------------------------------------
#$Date: 2021-05-05 11:54:35 +0300 (Wed, 05 May 2021) $
#$Revision: 264919 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/01/7060151.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_7060151
loop_
_publ_author_name
'Holst, Devon P.'
'Dovijarski, Aleksa'
'Lough, Alan J.'
'Bender, Timothy P.'
_publ_section_title
;
 Enhanced analytical and physical characterization of mixtures of random
 bay-position brominated boron subnaphthalocyanines enabled by
 establishing a partial separation method
;
_journal_issue                   13
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5791
_journal_page_last               5807
_journal_paper_doi               10.1039/D0NJ04974C
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C36 H12.96 B Br1.04 F10 N3 O3'
_chemical_formula_sum            'C36 H12.96 B Br1.04 F10 N3 O3'
_chemical_formula_weight         819.17
_chemical_properties_physical    Light-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-10-06 deposited with the CCDC.	2020-12-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.053(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.6492(6)
_cell_length_b                   13.5479(5)
_cell_length_c                   15.7440(6)
_cell_measurement_reflns_used    9918
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      66.48
_cell_measurement_theta_min      3.05
_cell_volume                     3093.8(2)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Kappa APEX-DUO CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            58147
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.226
_diffrn_reflns_theta_max         67.226
_diffrn_reflns_theta_min         3.047
_diffrn_source                   'Bruker ImuS with multi-layer optics'
_exptl_absorpt_coefficient_mu    2.837
_exptl_absorpt_correction_T_max  0.7529
_exptl_absorpt_correction_T_min  0.5960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_description       plate
_exptl_crystal_F_000             1621
_exptl_crystal_recrystallization_method 'Crystal formation in CDCl3'
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.790
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         5499
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0384
_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)+(0.0462P)²+3.5257P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.1040
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4579
_reflns_number_total             5499
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj04974c2.cif
_cod_data_source_block           d1879_a
_cod_depositor_comments          'Adding full bibliography for 7060151.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7060151
_shelx_shelxl_version_number     2016/6
_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   0.660
_shelx_estimated_absorpt_t_max   0.920
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
Br1 Br 0.65580(3) 0.16200(3) 0.21695(2) 0.04780(15) Uani 0.9062(19) 1 d . . P A
1
C15 C 0.67919(19) 0.23053(19) 0.32122(18) 0.0370(6) Uani 0.9062(19) 1 d . . P A
1
C15A C 0.67919(19) 0.23053(19) 0.32122(18) 0.0370(6) Uani 0.0938(19) 1 d . . P
A 2
H15A H 0.669727 0.194919 0.268746 0.044 Uiso 0.0938(19) 1 calc R U P A 2
Br2 Br 0.11731(16) 0.46278(19) 0.63324(18) 0.0529(10) Uani 0.1326(15) 1 d . . P
B 2
C3A C 0.23914(18) 0.46916(19) 0.65475(17) 0.0334(6) Uani 0.1326(15) 1 d . . P B
2
C3 C 0.23914(18) 0.46916(19) 0.65475(17) 0.0334(6) Uani 0.8674(15) 1 d . . P B
1
H3 H 0.173791 0.466329 0.642930 0.040 Uiso 0.8674(15) 1 calc R U P B 1
F1 F 0.19147(13) 0.52044(12) 0.36108(11) 0.0524(5) Uani 1 1 d . . . . .
F2 F 0.01921(14) 0.50632(16) 0.27683(14) 0.0696(6) Uani 1 1 d . . . . .
F3 F -0.02232(13) 0.36647(18) 0.15254(14) 0.0718(6) Uani 1 1 d . . . . .
F4 F 0.11339(14) 0.24863(16) 0.10927(12) 0.0674(6) Uani 1 1 d . . . . .
F5 F 0.28685(12) 0.26504(13) 0.19047(10) 0.0486(4) Uani 1 1 d . . . . .
F6 F 0.41896(12) 0.14569(14) 0.51471(12) 0.0556(5) Uani 1 1 d . . . . .
F7 F 0.34257(15) 0.01592(15) 0.61415(13) 0.0670(6) Uani 1 1 d . . . . .
F8 F 0.16179(14) -0.03232(13) 0.57835(13) 0.0630(5) Uani 1 1 d . . . . .
F9 F 0.05678(12) 0.05134(15) 0.44092(14) 0.0643(6) Uani 1 1 d . . . . .
F10 F 0.13408(11) 0.17655(13) 0.33806(12) 0.0513(5) Uani 1 1 d . . . . .
O1 O 0.33020(12) 0.39367(13) 0.32521(11) 0.0373(4) Uani 1 1 d . . . . .
O2 O 0.31129(12) 0.22886(13) 0.37054(11) 0.0327(4) Uani 1 1 d . . . . .
O3 O 0.19138(13) 0.36300(15) 0.47608(12) 0.0412(5) Uani 1 1 d . . . . .
N1 N 0.35085(14) 0.36070(16) 0.48262(13) 0.0310(5) Uani 1 1 d . . . . .
N2 N 0.51178(14) 0.38121(15) 0.53138(13) 0.0304(5) Uani 1 1 d . . . . .
N3 N 0.46384(14) 0.30702(16) 0.39530(13) 0.0319(5) Uani 1 1 d . . . . .
C1 C 0.26665(17) 0.38293(19) 0.51441(16) 0.0327(6) Uani 1 1 d . . . . .
C2 C 0.29250(17) 0.43160(18) 0.59828(16) 0.0310(5) Uani 1 1 d . . . . .
C4 C 0.28341(18) 0.51260(18) 0.73160(17) 0.0337(6) Uani 1 1 d . . . . .
C5 C 0.2320(2) 0.5565(2) 0.79151(18) 0.0392(6) Uani 1 1 d . . . . .
H5A H 0.166596 0.556299 0.780575 0.047 Uiso 1 1 calc R U . . .
C6 C 0.2755(2) 0.5992(2) 0.8647(2) 0.0465(7) Uani 1 1 d . . . . .
H6A H 0.240133 0.629802 0.903473 0.056 Uiso 1 1 calc R U . . .
C7 C 0.3717(2) 0.5982(2) 0.8832(2) 0.0503(8) Uani 1 1 d . . . . .
H7A H 0.401211 0.626130 0.935257 0.060 Uiso 1 1 calc R U . . .
C8 C 0.4236(2) 0.5570(2) 0.82649(19) 0.0435(7) Uani 1 1 d . . . . .
H8A H 0.488868 0.556875 0.839584 0.052 Uiso 1 1 calc R U . . .
C9 C 0.38148(18) 0.51472(19) 0.74897(17) 0.0344(6) Uani 1 1 d . . . . .
C10 C 0.43512(18) 0.47550(19) 0.68789(17) 0.0344(6) Uani 1 1 d . . . . .
H10A H 0.500561 0.477480 0.698043 0.041 Uiso 1 1 calc R U . . .
C11 C 0.38984(17) 0.43514(18) 0.61459(16) 0.0302(5) Uani 1 1 d . . . . .
C12 C 0.42397(17) 0.39071(18) 0.54007(16) 0.0293(5) Uani 1 1 d . . . . .
C13 C 0.50424(18) 0.2556(2) 0.32713(17) 0.0384(6) Uani 1 1 d . . . . .
H13A H 0.488655 0.289421 0.271255 0.046 Uiso 1 1 calc R U . . .
H13B H 0.482968 0.186219 0.321399 0.046 Uiso 1 1 calc R U . . .
C14 C 0.60547(18) 0.26115(19) 0.35832(17) 0.0333(6) Uani 1 1 d . . . . .
C16 C 0.77010(19) 0.25179(19) 0.36091(18) 0.0369(6) Uani 1 1 d . . . . .
C17 C 0.8493(2) 0.2291(2) 0.3219(2) 0.0459(7) Uani 1 1 d . . . . .
H17A H 0.842589 0.195787 0.268324 0.055 Uiso 1 1 calc R U . . .
C18 C 0.9347(2) 0.2550(3) 0.3611(2) 0.0565(9) Uani 1 1 d . . . . .
H18A H 0.986863 0.240629 0.333566 0.068 Uiso 1 1 calc R U . . .
C19 C 0.9476(2) 0.3023(3) 0.4412(2) 0.0616(10) Uani 1 1 d . . . . .
H19A H 1.007978 0.319027 0.467516 0.074 Uiso 1 1 calc R U . . .
C20 C 0.8736(2) 0.3243(2) 0.4813(2) 0.0489(8) Uani 1 1 d . . . . .
H20A H 0.882807 0.355415 0.535893 0.059 Uiso 1 1 calc R U . . .
C21 C 0.78258(18) 0.3012(2) 0.44224(17) 0.0353(6) Uani 1 1 d . . . . .
C22 C 0.70538(17) 0.32973(19) 0.48123(17) 0.0333(6) Uani 1 1 d . . . . .
H22A H 0.712941 0.361225 0.535678 0.040 Uiso 1 1 calc R U . . .
C23 C 0.61933(17) 0.31056(18) 0.43809(16) 0.0306(5) Uani 1 1 d . . . . .
C24 C 0.52769(17) 0.33571(18) 0.45829(16) 0.0295(5) Uani 1 1 d . . . . .
C25 C 0.24380(18) 0.38950(19) 0.28123(16) 0.0327(6) Uani 1 1 d . . . . .
C26 C 0.1738(2) 0.4522(2) 0.29927(17) 0.0385(6) Uani 1 1 d . . . . .
C27 C 0.0854(2) 0.4452(2) 0.2564(2) 0.0459(7) Uani 1 1 d . . . . .
C28 C 0.0643(2) 0.3761(3) 0.19362(19) 0.0486(7) Uani 1 1 d . . . . .
C29 C 0.1330(2) 0.3159(2) 0.17215(18) 0.0436(7) Uani 1 1 d . . . . .
C30 C 0.22081(19) 0.3236(2) 0.21458(17) 0.0361(6) Uani 1 1 d . . . . .
C31 C 0.27701(17) 0.16695(18) 0.42551(16) 0.0315(5) Uani 1 1 d . . . . .
C32 C 0.32856(19) 0.1239(2) 0.49572(18) 0.0380(6) Uani 1 1 d . . . . .
C33 C 0.2902(2) 0.0571(2) 0.54687(19) 0.0443(7) Uani 1 1 d . . . . .
C34 C 0.1992(2) 0.0327(2) 0.5290(2) 0.0446(7) Uani 1 1 d . . . . .
C35 C 0.14616(19) 0.0746(2) 0.4596(2) 0.0415(7) Uani 1 1 d . . . . .
C36 C 0.18532(18) 0.1398(2) 0.40822(18) 0.0361(6) Uani 1 1 d . . . . .
B1 B 0.3594(2) 0.3211(2) 0.39230(19) 0.0315(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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C14 C15 C16 120.1(3) . . ?
C14 C15 Br1 117.9(2) . . ?
C16 C15 Br1 122.1(2) . . ?
C14 C15A C16 120.1(3) . . ?
C14 C15A H15A 120.0 . . ?
C16 C15A H15A 120.0 . . ?
C2 C3A C4 118.4(2) . . ?
C2 C3A Br2 120.8(2) . . ?
C4 C3A Br2 120.8(2) . . ?
C2 C3 C4 118.4(2) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
C25 O1 B1 119.87(19) . . ?
C31 O2 B1 126.5(2) . . ?
C12 N1 C1 110.0(2) . . ?
C12 N1 B1 123.9(2) . . ?
C1 N1 B1 125.6(2) . . ?
C12 N2 C24 114.8(2) . . ?
C24 N3 C13 111.8(2) . . ?
C24 N3 B1 125.7(2) . . ?
C13 N3 B1 122.5(2) . . ?
O3 C1 N1 123.3(2) . . ?
O3 C1 C2 130.3(2) . . ?
N1 C1 C2 106.4(2) . . ?
C3 C2 C11 121.7(2) . . ?
C3A C2 C11 121.7(2) . . ?
C3 C2 C1 130.7(2) . . ?
C3A C2 C1 130.7(2) . . ?
C11 C2 C1 107.7(2) . . ?
C5 C4 C3A 121.3(2) . . ?
C5 C4 C3 121.3(2) . . ?
C5 C4 C9 118.6(2) . . ?
C3A C4 C9 120.0(2) . . ?
C3 C4 C9 120.0(2) . . ?
C6 C5 C4 120.7(3) . . ?
C6 C5 H5A 119.6 . . ?
C4 C5 H5A 119.6 . . ?
C5 C6 C7 120.6(3) . . ?
C5 C6 H6A 119.7 . . ?
C7 C6 H6A 119.7 . . ?
C8 C7 C6 120.2(3) . . ?
C8 C7 H7A 119.9 . . ?
C6 C7 H7A 119.9 . . ?
C7 C8 C9 121.0(3) . . ?
C7 C8 H8A 119.5 . . ?
C9 C8 H8A 119.5 . . ?
C8 C9 C4 118.8(2) . . ?
C8 C9 C10 121.3(3) . . ?
C4 C9 C10 119.9(2) . . ?
C11 C10 C9 118.1(2) . . ?
C11 C10 H10A 120.9 . . ?
C9 C10 H10A 120.9 . . ?
C10 C11 C2 121.8(2) . . ?
C10 C11 C12 131.4(2) . . ?
C2 C11 C12 106.8(2) . . ?
N2 C12 N1 126.1(2) . . ?
N2 C12 C11 124.7(2) . . ?
N1 C12 C11 109.2(2) . . ?
N3 C13 C14 102.6(2) . . ?
N3 C13 H13A 111.2 . . ?
C14 C13 H13A 111.2 . . ?
N3 C13 H13B 111.2 . . ?
C14 C13 H13B 111.2 . . ?
H13A C13 H13B 109.2 . . ?
C15A C14 C23 120.1(2) . . ?
C15 C14 C23 120.1(2) . . ?
C15A C14 C13 130.7(3) . . ?
C15 C14 C13 130.7(3) . . ?
C23 C14 C13 109.1(2) . . ?
C15A C16 C17 122.6(3) . . ?
C15 C16 C17 122.6(3) . . ?
C15A C16 C21 118.8(2) . . ?
C15 C16 C21 118.8(2) . . ?
C17 C16 C21 118.5(3) . . ?
C18 C17 C16 120.2(3) . . ?
C18 C17 H17A 119.9 . . ?
C16 C17 H17A 119.9 . . ?
C17 C18 C19 121.6(3) . . ?
C17 C18 H18A 119.2 . . ?
C19 C18 H18A 119.2 . . ?
C20 C19 C18 120.0(3) . . ?
C20 C19 H19A 120.0 . . ?
C18 C19 H19A 120.0 . . ?
C19 C20 C21 120.7(3) . . ?
C19 C20 H20A 119.6 . . ?
C21 C20 H20A 119.6 . . ?
C22 C21 C20 120.7(3) . . ?
C22 C21 C16 120.4(2) . . ?
C20 C21 C16 118.9(3) . . ?
C23 C22 C21 118.0(2) . . ?
C23 C22 H22A 121.0 . . ?
C21 C22 H22A 121.0 . . ?
C22 C23 C14 122.6(2) . . ?
C22 C23 C24 131.0(2) . . ?
C14 C23 C24 106.4(2) . . ?
N3 C24 N2 125.7(2) . . ?
N3 C24 C23 110.0(2) . . ?
N2 C24 C23 124.3(2) . . ?
O1 C25 C30 121.7(2) . . ?
O1 C25 C26 122.2(2) . . ?
C30 C25 C26 116.2(2) . . ?
F1 C26 C27 118.4(3) . . ?
F1 C26 C25 119.7(3) . . ?
C27 C26 C25 121.8(3) . . ?
F2 C27 C28 119.8(3) . . ?
F2 C27 C26 120.0(3) . . ?
C28 C27 C26 120.3(3) . . ?
F3 C28 C27 121.1(3) . . ?
F3 C28 C29 119.8(3) . . ?
C27 C28 C29 119.1(3) . . ?
F4 C29 C30 119.9(3) . . ?
F4 C29 C28 119.6(3) . . ?
C30 C29 C28 120.4(3) . . ?
F5 C30 C29 118.8(2) . . ?
F5 C30 C25 119.1(2) . . ?
C29 C30 C25 122.1(3) . . ?
O2 C31 C32 124.4(2) . . ?
O2 C31 C36 118.5(2) . . ?
C32 C31 C36 117.0(2) . . ?
F6 C32 C31 119.7(2) . . ?
F6 C32 C33 118.7(2) . . ?
C31 C32 C33 121.5(3) . . ?
F7 C33 C34 119.8(3) . . ?
F7 C33 C32 119.9(3) . . ?
C34 C33 C32 120.2(3) . . ?
F8 C34 C33 120.4(3) . . ?
F8 C34 C35 120.0(3) . . ?
C33 C34 C35 119.5(3) . . ?
F9 C35 C34 120.4(3) . . ?
F9 C35 C36 119.8(3) . . ?
C34 C35 C36 119.8(3) . . ?
F10 C36 C35 119.4(2) . . ?
F10 C36 C31 118.7(2) . . ?
C35 C36 C31 121.9(3) . . ?
O2 B1 O1 109.0(2) . . ?
O2 B1 N3 110.4(2) . . ?
O1 B1 N3 107.1(2) . . ?
O2 B1 N1 114.7(2) . . ?
O1 B1 N1 112.3(2) . . ?
N3 B1 N1 102.9(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
Br1 C15 1.875(3) . ?
C15 C14 1.362(4) . ?
C15 C16 1.419(4) . ?
C15A C14 1.362(4) . ?
C15A C16 1.419(4) . ?
C15A H15A 0.9500 . ?
Br2 C3A 1.771(4) . ?
C3A C2 1.362(4) . ?
C3A C4 1.418(4) . ?
C3 C2 1.362(4) . ?
C3 C4 1.418(4) . ?
C3 H3 0.9500 . ?
F1 C26 1.341(3) . ?
F2 C27 1.348(3) . ?
F3 C28 1.347(3) . ?
F4 C29 1.347(3) . ?
F5 C30 1.346(3) . ?
F6 C32 1.349(3) . ?
F7 C33 1.339(3) . ?
F8 C34 1.342(3) . ?
F9 C35 1.339(3) . ?
F10 C36 1.341(3) . ?
O1 C25 1.356(3) . ?
O1 B1 1.462(3) . ?
O2 C31 1.352(3) . ?
O2 B1 1.452(3) . ?
O3 C1 1.211(3) . ?
N1 C12 1.363(3) . ?
N1 C1 1.427(3) . ?
N1 B1 1.541(4) . ?
N2 C12 1.319(3) . ?
N2 C24 1.354(3) . ?
N3 C24 1.323(3) . ?
N3 C13 1.472(3) . ?
N3 B1 1.537(4) . ?
C1 C2 1.477(4) . ?
C2 C11 1.414(3) . ?
C4 C5 1.417(4) . ?
C4 C9 1.425(4) . ?
C5 C6 1.364(4) . ?
C5 H5A 0.9500 . ?
C6 C7 1.399(5) . ?
C6 H6A 0.9500 . ?
C7 C8 1.369(4) . ?
C7 H7A 0.9500 . ?
C8 C9 1.409(4) . ?
C8 H8A 0.9500 . ?
C9 C10 1.427(4) . ?
C10 C11 1.362(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.467(4) . ?
C13 C14 1.497(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C23 1.413(4) . ?
C16 C17 1.420(4) . ?
C16 C21 1.434(4) . ?
C17 C18 1.361(5) . ?
C17 H17A 0.9500 . ?
C18 C19 1.404(5) . ?
C18 H18A 0.9500 . ?
C19 C20 1.361(4) . ?
C19 H19A 0.9500 . ?
C20 C21 1.422(4) . ?
C20 H20A 0.9500 . ?
C21 C22 1.414(4) . ?
C22 C23 1.370(4) . ?
C22 H22A 0.9500 . ?
C23 C24 1.462(3) . ?
C25 C30 1.383(4) . ?
C25 C26 1.392(4) . ?
C26 C27 1.377(4) . ?
C27 C28 1.365(4) . ?
C28 C29 1.373(4) . ?
C29 C30 1.368(4) . ?
C31 C32 1.378(4) . ?
C31 C36 1.382(4) . ?
C32 C33 1.382(4) . ?
C33 C34 1.364(4) . ?
C34 C35 1.371(4) . ?
C35 C36 1.377(4) . ?
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
C12 N1 C1 O3 -179.3(2) . . . . ?
B1 N1 C1 O3 8.1(4) . . . . ?
C12 N1 C1 C2 0.6(3) . . . . ?
B1 N1 C1 C2 -172.1(2) . . . . ?
C4 C3 C2 C11 -0.1(4) . . . . ?
C4 C3 C2 C1 -179.9(2) . . . . ?
C4 C3A C2 C11 -0.1(4) . . . . ?
Br2 C3A C2 C11 -179.4(2) . . . . ?
C4 C3A C2 C1 -179.9(2) . . . . ?
Br2 C3A C2 C1 0.8(4) . . . . ?
O3 C1 C2 C3 -1.5(5) . . . . ?
N1 C1 C2 C3 178.7(3) . . . . ?
O3 C1 C2 C3A -1.5(5) . . . . ?
N1 C1 C2 C3A 178.7(3) . . . . ?
O3 C1 C2 C11 178.7(3) . . . . ?
N1 C1 C2 C11 -1.1(3) . . . . ?
C2 C3A C4 C5 177.5(2) . . . . ?
Br2 C3A C4 C5 -3.2(4) . . . . ?
C2 C3A C4 C9 -1.1(4) . . . . ?
Br2 C3A C4 C9 178.3(2) . . . . ?
C2 C3 C4 C5 177.5(2) . . . . ?
C2 C3 C4 C9 -1.1(4) . . . . ?
C3A C4 C5 C6 -179.2(3) . . . . ?
C3 C4 C5 C6 -179.2(3) . . . . ?
C9 C4 C5 C6 -0.6(4) . . . . ?
C4 C5 C6 C7 -1.6(4) . . . . ?
C5 C6 C7 C8 2.1(5) . . . . ?
C6 C7 C8 C9 -0.2(5) . . . . ?
C7 C8 C9 C4 -2.0(4) . . . . ?
C7 C8 C9 C10 177.3(3) . . . . ?
C5 C4 C9 C8 2.4(4) . . . . ?
C3A C4 C9 C8 -179.0(2) . . . . ?
C3 C4 C9 C8 -179.0(2) . . . . ?
C5 C4 C9 C10 -176.9(2) . . . . ?
C3A C4 C9 C10 1.7(4) . . . . ?
C3 C4 C9 C10 1.7(4) . . . . ?
C8 C9 C10 C11 179.5(3) . . . . ?
C4 C9 C10 C11 -1.2(4) . . . . ?
C9 C10 C11 C2 0.1(4) . . . . ?
C9 C10 C11 C12 179.0(2) . . . . ?
C3 C2 C11 C10 0.6(4) . . . . ?
C3A C2 C11 C10 0.6(4) . . . . ?
C1 C2 C11 C10 -179.6(2) . . . . ?
C3 C2 C11 C12 -178.6(2) . . . . ?
C3A C2 C11 C12 -178.6(2) . . . . ?
C1 C2 C11 C12 1.2(3) . . . . ?
C24 N2 C12 N1 -1.0(4) . . . . ?
C24 N2 C12 C11 178.4(2) . . . . ?
C1 N1 C12 N2 179.7(2) . . . . ?
B1 N1 C12 N2 -7.5(4) . . . . ?
C1 N1 C12 C11 0.2(3) . . . . ?
B1 N1 C12 C11 173.0(2) . . . . ?
C10 C11 C12 N2 0.5(4) . . . . ?
C2 C11 C12 N2 179.6(2) . . . . ?
C10 C11 C12 N1 -180.0(3) . . . . ?
C2 C11 C12 N1 -0.9(3) . . . . ?
C24 N3 C13 C14 -2.0(3) . . . . ?
B1 N3 C13 C14 179.8(2) . . . . ?
C16 C15A C14 C23 -2.6(4) . . . . ?
C16 C15A C14 C13 174.6(3) . . . . ?
C16 C15 C14 C23 -2.6(4) . . . . ?
Br1 C15 C14 C23 178.17(19) . . . . ?
C16 C15 C14 C13 174.6(3) . . . . ?
Br1 C15 C14 C13 -4.6(4) . . . . ?
N3 C13 C14 C15A -176.7(3) . . . . ?
N3 C13 C14 C15 -176.7(3) . . . . ?
N3 C13 C14 C23 0.8(3) . . . . ?
C14 C15A C16 C17 -174.6(3) . . . . ?
C14 C15A C16 C21 3.2(4) . . . . ?
C14 C15 C16 C17 -174.6(3) . . . . ?
Br1 C15 C16 C17 4.6(4) . . . . ?
C14 C15 C16 C21 3.2(4) . . . . ?
Br1 C15 C16 C21 -177.65(19) . . . . ?
C15A C16 C17 C18 177.1(3) . . . . ?
C15 C16 C17 C18 177.1(3) . . . . ?
C21 C16 C17 C18 -0.6(4) . . . . ?
C16 C17 C18 C19 1.4(5) . . . . ?
C17 C18 C19 C20 -0.6(5) . . . . ?
C18 C19 C20 C21 -1.0(5) . . . . ?
C19 C20 C21 C22 -175.9(3) . . . . ?
C19 C20 C21 C16 1.7(4) . . . . ?
C15A C16 C21 C22 -1.1(4) . . . . ?
C15 C16 C21 C22 -1.1(4) . . . . ?
C17 C16 C21 C22 176.7(2) . . . . ?
C15A C16 C21 C20 -178.8(3) . . . . ?
C15 C16 C21 C20 -178.8(3) . . . . ?
C17 C16 C21 C20 -0.9(4) . . . . ?
C20 C21 C22 C23 176.2(3) . . . . ?
C16 C21 C22 C23 -1.4(4) . . . . ?
C21 C22 C23 C14 2.0(4) . . . . ?
C21 C22 C23 C24 -175.8(2) . . . . ?
C15A C14 C23 C22 0.0(4) . . . . ?
C15 C14 C23 C22 0.0(4) . . . . ?
C13 C14 C23 C22 -177.8(2) . . . . ?
C15A C14 C23 C24 178.3(2) . . . . ?
C15 C14 C23 C24 178.3(2) . . . . ?
C13 C14 C23 C24 0.5(3) . . . . ?
C13 N3 C24 N2 -177.2(2) . . . . ?
B1 N3 C24 N2 0.9(4) . . . . ?
C13 N3 C24 C23 2.4(3) . . . . ?
B1 N3 C24 C23 -179.4(2) . . . . ?
C12 N2 C24 N3 4.4(4) . . . . ?
C12 N2 C24 C23 -175.2(2) . . . . ?
C22 C23 C24 N3 176.3(3) . . . . ?
C14 C23 C24 N3 -1.8(3) . . . . ?
C22 C23 C24 N2 -4.1(4) . . . . ?
C14 C23 C24 N2 177.8(2) . . . . ?
B1 O1 C25 C30 -79.7(3) . . . . ?
B1 O1 C25 C26 101.5(3) . . . . ?
O1 C25 C26 F1 1.1(4) . . . . ?
C30 C25 C26 F1 -177.8(2) . . . . ?
O1 C25 C26 C27 -177.6(2) . . . . ?
C30 C25 C26 C27 3.5(4) . . . . ?
F1 C26 C27 F2 0.2(4) . . . . ?
C25 C26 C27 F2 178.9(3) . . . . ?
F1 C26 C27 C28 -179.4(3) . . . . ?
C25 C26 C27 C28 -0.6(4) . . . . ?
F2 C27 C28 F3 -1.3(5) . . . . ?
C26 C27 C28 F3 178.3(3) . . . . ?
F2 C27 C28 C29 178.5(3) . . . . ?
C26 C27 C28 C29 -2.0(5) . . . . ?
F3 C28 C29 F4 0.9(5) . . . . ?
C27 C28 C29 F4 -178.8(3) . . . . ?
F3 C28 C29 C30 -178.7(3) . . . . ?
C27 C28 C29 C30 1.6(5) . . . . ?
F4 C29 C30 F5 2.0(4) . . . . ?
C28 C29 C30 F5 -178.4(3) . . . . ?
F4 C29 C30 C25 -178.1(3) . . . . ?
C28 C29 C30 C25 1.5(4) . . . . ?
O1 C25 C30 F5 -2.9(4) . . . . ?
C26 C25 C30 F5 176.0(2) . . . . ?
O1 C25 C30 C29 177.2(2) . . . . ?
C26 C25 C30 C29 -3.9(4) . . . . ?
B1 O2 C31 C32 -57.7(4) . . . . ?
B1 O2 C31 C36 126.2(3) . . . . ?
O2 C31 C32 F6 2.4(4) . . . . ?
C36 C31 C32 F6 178.5(3) . . . . ?
O2 C31 C32 C33 -176.5(3) . . . . ?
C36 C31 C32 C33 -0.4(4) . . . . ?
F6 C32 C33 F7 0.4(4) . . . . ?
C31 C32 C33 F7 179.4(3) . . . . ?
F6 C32 C33 C34 -179.4(3) . . . . ?
C31 C32 C33 C34 -0.5(5) . . . . ?
F7 C33 C34 F8 -0.1(4) . . . . ?
C32 C33 C34 F8 179.8(3) . . . . ?
F7 C33 C34 C35 -179.5(3) . . . . ?
C32 C33 C34 C35 0.4(5) . . . . ?
F8 C34 C35 F9 0.4(4) . . . . ?
C33 C34 C35 F9 179.8(3) . . . . ?
F8 C34 C35 C36 -178.8(3) . . . . ?
C33 C34 C35 C36 0.7(4) . . . . ?
F9 C35 C36 F10 -2.5(4) . . . . ?
C34 C35 C36 F10 176.6(3) . . . . ?
F9 C35 C36 C31 179.2(3) . . . . ?
C34 C35 C36 C31 -1.6(4) . . . . ?
O2 C31 C36 F10 -0.4(4) . . . . ?
C32 C31 C36 F10 -176.8(2) . . . . ?
O2 C31 C36 C35 177.8(3) . . . . ?
C32 C31 C36 C35 1.5(4) . . . . ?
C31 O2 B1 O1 -140.8(2) . . . . ?
C31 O2 B1 N3 101.8(3) . . . . ?
C31 O2 B1 N1 -13.9(4) . . . . ?
C25 O1 B1 O2 30.6(3) . . . . ?
C25 O1 B1 N3 150.1(2) . . . . ?
C25 O1 B1 N1 -97.6(3) . . . . ?
C24 N3 B1 O2 -130.6(2) . . . . ?
C13 N3 B1 O2 47.4(3) . . . . ?
C24 N3 B1 O1 110.9(3) . . . . ?
C13 N3 B1 O1 -71.2(3) . . . . ?
C24 N3 B1 N1 -7.7(3) . . . . ?
C13 N3 B1 N1 170.3(2) . . . . ?
C12 N1 B1 O2 130.5(2) . . . . ?
C1 N1 B1 O2 -57.8(3) . . . . ?
C12 N1 B1 O1 -104.3(3) . . . . ?
C1 N1 B1 O1 67.4(3) . . . . ?
C12 N1 B1 N3 10.6(3) . . . . ?
C1 N1 B1 N3 -177.7(2) . . . . ?
