#------------------------------------------------------------------------------
#$Date: 2020-04-05 14:12:35 +0300 (Sun, 05 Apr 2020) $
#$Revision: 250370 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/73/7157375.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_7157375
loop_
_publ_author_name
'Diaz-Rodriguez, Roberto M'
'Burke, Luke'
'Robertson, Katherine N.'
'Thompson, Alison'
_publ_section_title
;
 Synthesis, properties and reactivity of BCl₂ aza-BODIPY
 complexes and salts of the aza-dipyrrinato scaffold.
;
_journal_issue                   11
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              2139
_journal_page_last               2147
_journal_paper_doi               10.1039/d0ob00272k
_journal_volume                  18
_journal_year                    2020
_chemical_formula_moiety         'C40 H28 B N3, C6 H6'
_chemical_formula_sum            'C46 H34 B N3'
_chemical_formula_weight         639.57
_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     'dual space'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-09-23 deposited with the CCDC.	2020-02-25 downloaded from the CCDC.
;
_cell_angle_alpha                67.6470(10)
_cell_angle_beta                 67.7290(10)
_cell_angle_gamma                88.5480(10)
_cell_formula_units_Z            2
_cell_length_a                   10.9702(11)
_cell_length_b                   12.8749(13)
_cell_length_c                   13.9596(14)
_cell_measurement_reflns_used    9985
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      28.84
_cell_measurement_theta_min      2.42
_cell_volume                     1671.1(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      125(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0187
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.919
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20441
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.886
_diffrn_reflns_theta_min         1.721
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.7073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker 2009'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_description       'rough cube'
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.187
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         8073
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0427
_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)+(0.0487P)²+0.4769P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1032
_refine_ls_wR_factor_ref         0.1112
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6462
_reflns_number_total             8073
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ob00272k2.cif
_cod_data_source_block           RD003_cmpd8
_cod_depositor_comments
'Adding full bibliography for 7157373--7157377.cif.'
_cod_database_code               7157375
_shelx_shelxl_version_number     2014/7
_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   0.971
_shelx_estimated_absorpt_t_max   0.978
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
N1 N 0.43225(10) 0.75874(8) 0.54626(8) 0.0226(2) Uani 1 1 d . . . . .
N2 N 0.39836(10) 0.94161(8) 0.43113(8) 0.0244(2) Uani 1 1 d . . . . .
N3 N 0.23905(10) 0.85427(8) 0.62515(8) 0.0230(2) Uani 1 1 d . . . . .
B1 B 0.29626(13) 0.73390(11) 0.65364(11) 0.0221(3) Uani 1 1 d . . . . .
C1 C 0.53105(12) 0.69352(10) 0.53618(10) 0.0236(2) Uani 1 1 d . . . . .
C2 C 0.63840(12) 0.74977(10) 0.42887(10) 0.0247(2) Uani 1 1 d . . . . .
C3 C 0.76215(13) 0.71894(11) 0.37830(11) 0.0290(3) Uani 1 1 d . . . . .
H3 H 0.7881 0.6497 0.4168 0.035 Uiso 1 1 calc R U . . .
C4 C 0.84513(13) 0.79192(12) 0.27108(11) 0.0324(3) Uani 1 1 d . . . . .
H4 H 0.9297 0.7728 0.2352 0.039 Uiso 1 1 calc R U . . .
C5 C 0.80690(13) 0.89445(12) 0.21362(11) 0.0321(3) Uani 1 1 d . . . . .
H5 H 0.8665 0.9432 0.1398 0.038 Uiso 1 1 calc R U . . .
C6 C 0.68506(13) 0.92586(11) 0.26190(10) 0.0284(3) Uani 1 1 d . . . . .
H6 H 0.6598 0.9949 0.2224 0.034 Uiso 1 1 calc R U . . .
C7 C 0.59971(12) 0.85232(10) 0.37134(10) 0.0241(2) Uani 1 1 d . . . . .
C8 C 0.47018(12) 0.85727(10) 0.44695(10) 0.0238(2) Uani 1 1 d . . . . .
C9 C 0.28795(12) 0.93965(10) 0.51456(10) 0.0237(2) Uani 1 1 d . . . . .
C10 C 0.19914(12) 1.02346(10) 0.51028(10) 0.0246(2) Uani 1 1 d . . . . .
C11 C 0.19878(13) 1.12398(10) 0.42363(11) 0.0289(3) Uani 1 1 d . . . . .
H11 H 0.2681 1.1497 0.3502 0.035 Uiso 1 1 calc R U . . .
C12 C 0.09396(14) 1.18467(11) 0.44852(12) 0.0316(3) Uani 1 1 d . . . . .
H12 H 0.0907 1.2526 0.3906 0.038 Uiso 1 1 calc R U . . .
C13 C -0.00757(14) 1.14834(11) 0.55707(12) 0.0328(3) Uani 1 1 d . . . . .
H13 H -0.0780 1.1922 0.5712 0.039 Uiso 1 1 calc R U . . .
C14 C -0.00738(13) 1.05017(11) 0.64387(11) 0.0300(3) Uani 1 1 d . . . . .
H14 H -0.0754 1.0264 0.7177 0.036 Uiso 1 1 calc R U . . .
C15 C 0.09696(12) 0.98673(10) 0.61898(10) 0.0254(2) Uani 1 1 d . . . . .
C16 C 0.12605(12) 0.88210(10) 0.68780(10) 0.0247(2) Uani 1 1 d . . . . .
C17 C 0.52843(12) 0.58180(10) 0.62264(10) 0.0239(2) Uani 1 1 d . . . . .
C18 C 0.44590(12) 0.48581(10) 0.64918(10) 0.0260(3) Uani 1 1 d . . . . .
H18 H 0.3878 0.4913 0.6119 0.031 Uiso 1 1 calc R U . . .
C19 C 0.44804(13) 0.38195(11) 0.72991(11) 0.0294(3) Uani 1 1 d . . . . .
H19 H 0.3927 0.3164 0.7467 0.035 Uiso 1 1 calc R U . . .
C20 C 0.53073(14) 0.37388(11) 0.78583(11) 0.0325(3) Uani 1 1 d . . . . .
H20 H 0.5293 0.3036 0.8434 0.039 Uiso 1 1 calc R U . . .
C21 C 0.61551(14) 0.46822(12) 0.75797(12) 0.0350(3) Uani 1 1 d . . . . .
H21 H 0.6735 0.4621 0.7954 0.042 Uiso 1 1 calc R U . . .
C22 C 0.61616(13) 0.57155(11) 0.67569(11) 0.0314(3) Uani 1 1 d . . . . .
H22 H 0.6764 0.6355 0.6553 0.038 Uiso 1 1 calc R U . . .
C23 C 0.04242(13) 0.81679(10) 0.80859(10) 0.0270(3) Uani 1 1 d . . . . .
C24 C -0.09235(14) 0.78388(12) 0.84088(12) 0.0345(3) Uani 1 1 d . . . . .
H24 H -0.1286 0.8030 0.7854 0.041 Uiso 1 1 calc R U . . .
C25 C -0.17381(15) 0.72295(12) 0.95444(13) 0.0410(3) Uani 1 1 d . . . . .
H25 H -0.2650 0.6992 0.9760 0.049 Uiso 1 1 calc R U . . .
C26 C -0.12245(15) 0.69717(12) 1.03549(12) 0.0401(3) Uani 1 1 d . . . . .
H26 H -0.1781 0.6553 1.1128 0.048 Uiso 1 1 calc R U . . .
C27 C 0.00977(15) 0.73217(11) 1.00453(11) 0.0360(3) Uani 1 1 d . . . . .
H27 H 0.0444 0.7153 1.0608 0.043 Uiso 1 1 calc R U . . .
C28 C 0.09245(14) 0.79184(10) 0.89175(10) 0.0295(3) Uani 1 1 d . . . . .
H28 H 0.1833 0.8157 0.8712 0.035 Uiso 1 1 calc R U . . .
C29 C 0.33761(12) 0.70318(10) 0.75970(10) 0.0233(2) Uani 1 1 d . . . . .
C30 C 0.29964(13) 0.59978(10) 0.85351(10) 0.0270(3) Uani 1 1 d . . . . .
H30 H 0.2416 0.5422 0.8592 0.032 Uiso 1 1 calc R U . . .
C31 C 0.34480(15) 0.57904(12) 0.93896(11) 0.0358(3) Uani 1 1 d . . . . .
H31 H 0.3165 0.5082 1.0023 0.043 Uiso 1 1 calc R U . . .
C32 C 0.43047(16) 0.66086(14) 0.93208(12) 0.0433(4) Uani 1 1 d . . . . .
H32 H 0.4613 0.6467 0.9904 0.052 Uiso 1 1 calc R U . . .
C33 C 0.47098(15) 0.76382(13) 0.83922(12) 0.0404(3) Uani 1 1 d . . . . .
H33 H 0.5300 0.8206 0.8337 0.049 Uiso 1 1 calc R U . . .
C34 C 0.42562(13) 0.78415(11) 0.75447(11) 0.0298(3) Uani 1 1 d . . . . .
H34 H 0.4550 0.8549 0.6911 0.036 Uiso 1 1 calc R U . . .
C35 C 0.19033(12) 0.64565(10) 0.65698(10) 0.0231(2) Uani 1 1 d . . . . .
C36 C 0.07512(12) 0.58724(10) 0.75358(11) 0.0266(3) Uani 1 1 d . . . . .
H36 H 0.0607 0.5961 0.8214 0.032 Uiso 1 1 calc R U . . .
C37 C -0.01870(13) 0.51687(11) 0.75336(12) 0.0328(3) Uani 1 1 d . . . . .
H37 H -0.0956 0.4786 0.8204 0.039 Uiso 1 1 calc R U . . .
C38 C -0.00019(15) 0.50247(12) 0.65560(13) 0.0370(3) Uani 1 1 d . . . . .
H38 H -0.0640 0.4543 0.6552 0.044 Uiso 1 1 calc R U . . .
C39 C 0.11184(15) 0.55877(12) 0.55890(12) 0.0352(3) Uani 1 1 d . . . . .
H39 H 0.1252 0.5493 0.4915 0.042 Uiso 1 1 calc R U . . .
C40 C 0.20542(13) 0.62928(10) 0.55930(11) 0.0280(3) Uani 1 1 d . . . . .
H40 H 0.2817 0.6675 0.4917 0.034 Uiso 1 1 calc R U . . .
C41 C 0.70633(18) -0.02044(14) 0.97327(14) 0.0475(4) Uani 1 1 d . . . . .
H41 H 0.7097 -0.0799 1.0381 0.057 Uiso 1 1 calc R U . . .
C42 C 0.76675(18) 0.08738(14) 0.93812(15) 0.0495(4) Uani 1 1 d . . . . .
H42 H 0.8113 0.1026 0.9789 0.059 Uiso 1 1 calc R U . . .
C43 C 0.76270(18) 0.17312(15) 0.84402(16) 0.0539(4) Uani 1 1 d . . . . .
H43 H 0.8035 0.2479 0.8201 0.065 Uiso 1 1 calc R U . . .
C44 C 0.69863(18) 0.15006(16) 0.78385(14) 0.0526(4) Uani 1 1 d . . . . .
H44 H 0.6970 0.2090 0.7180 0.063 Uiso 1 1 calc R U . . .
C45 C 0.63787(18) 0.04259(16) 0.81934(14) 0.0505(4) Uani 1 1 d . . . . .
H45 H 0.5939 0.0268 0.7784 0.061 Uiso 1 1 calc R U . . .
C46 C 0.64101(19) -0.04233(15) 0.91468(15) 0.0525(4) Uani 1 1 d . . . . .
H46 H 0.5978 -0.1166 0.9402 0.063 Uiso 1 1 calc R U . . .
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'
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
C1 N1 C8 108.83(10) . . ?
C1 N1 B1 127.20(10) . . ?
C8 N1 B1 123.92(10) . . ?
C9 N2 C8 120.05(10) . . ?
C16 N3 C9 108.11(10) . . ?
C16 N3 B1 128.81(10) . . ?
C9 N3 B1 121.51(9) . . ?
N1 B1 C29 105.68(10) . . ?
N1 B1 N3 103.24(9) . . ?
C29 B1 N3 111.30(9) . . ?
N1 B1 C35 109.90(9) . . ?
C29 B1 C35 119.78(10) . . ?
N3 B1 C35 105.77(9) . . ?
N1 C1 C2 109.23(10) . . ?
N1 C1 C17 125.40(11) . . ?
C2 C1 C17 125.37(11) . . ?
C3 C2 C7 120.98(11) . . ?
C3 C2 C1 131.68(12) . . ?
C7 C2 C1 107.34(11) . . ?
C4 C3 C2 117.96(12) . . ?
C4 C3 H3 121.0 . . ?
C2 C3 H3 121.0 . . ?
C3 C4 C5 121.17(12) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C6 C5 C4 121.65(12) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C5 C6 C7 117.73(12) . . ?
C5 C6 H6 121.1 . . ?
C7 C6 H6 121.1 . . ?
C6 C7 C2 120.52(11) . . ?
C6 C7 C8 133.24(12) . . ?
C2 C7 C8 106.24(10) . . ?
N2 C8 N1 124.23(11) . . ?
N2 C8 C7 127.34(11) . . ?
N1 C8 C7 108.35(10) . . ?
N2 C9 N3 124.88(11) . . ?
N2 C9 C10 126.60(11) . . ?
N3 C9 C10 108.51(10) . . ?
C11 C10 C15 120.75(11) . . ?
C11 C10 C9 132.79(12) . . ?
C15 C10 C9 106.45(10) . . ?
C12 C11 C10 117.65(12) . . ?
C12 C11 H11 121.2 . . ?
C10 C11 H11 121.2 . . ?
C11 C12 C13 121.59(12) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
C14 C13 C12 121.37(12) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C13 C14 C15 117.51(12) . . ?
C13 C14 H14 121.2 . . ?
C15 C14 H14 121.2 . . ?
C14 C15 C10 121.11(11) . . ?
C14 C15 C16 131.71(12) . . ?
C10 C15 C16 107.18(11) . . ?
N3 C16 C15 109.75(10) . . ?
N3 C16 C23 126.37(11) . . ?
C15 C16 C23 123.88(11) . . ?
C18 C17 C22 119.12(11) . . ?
C18 C17 C1 122.22(11) . . ?
C22 C17 C1 118.59(11) . . ?
C19 C18 C17 120.34(12) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C20 C19 C18 120.03(12) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 119.99(12) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 C22 120.29(12) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C21 C22 C17 120.12(12) . . ?
C21 C22 H22 119.9 . . ?
C17 C22 H22 119.9 . . ?
C28 C23 C24 119.04(12) . . ?
C28 C23 C16 121.97(12) . . ?
C24 C23 C16 118.91(12) . . ?
C25 C24 C23 120.11(14) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C26 C25 C24 120.17(14) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C27 120.04(13) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C28 120.48(14) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C27 C28 C23 120.12(13) . . ?
C27 C28 H28 119.9 . . ?
C23 C28 H28 119.9 . . ?
C30 C29 C34 116.81(11) . . ?
C30 C29 B1 125.52(11) . . ?
C34 C29 B1 117.55(10) . . ?
C31 C30 C29 121.58(12) . . ?
C31 C30 H30 119.2 . . ?
C29 C30 H30 119.2 . . ?
C32 C31 C30 120.34(13) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C31 C32 C33 119.28(13) . . ?
C31 C32 H32 120.4 . . ?
C33 C32 H32 120.4 . . ?
C34 C33 C32 120.19(13) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C34 C29 121.80(12) . . ?
C33 C34 H34 119.1 . . ?
C29 C34 H34 119.1 . . ?
C36 C35 C40 116.06(11) . . ?
C36 C35 B1 122.82(10) . . ?
C40 C35 B1 120.99(11) . . ?
C37 C36 C35 122.19(12) . . ?
C37 C36 H36 118.9 . . ?
C35 C36 H36 118.9 . . ?
C38 C37 C36 120.12(13) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C39 C38 C37 119.30(12) . . ?
C39 C38 H38 120.3 . . ?
C37 C38 H38 120.3 . . ?
C38 C39 C40 120.47(12) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
C39 C40 C35 121.86(12) . . ?
C39 C40 H40 119.1 . . ?
C35 C40 H40 119.1 . . ?
C42 C41 C46 120.04(16) . . ?
C42 C41 H41 120.0 . . ?
C46 C41 H41 120.0 . . ?
C43 C42 C41 119.99(16) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C43 C44 119.73(17) . . ?
C42 C43 H43 120.1 . . ?
C44 C43 H43 120.1 . . ?
C45 C44 C43 120.19(15) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C44 C45 C46 119.55(16) . . ?
C44 C45 H45 120.2 . . ?
C46 C45 H45 120.2 . . ?
C41 C46 C45 120.48(17) . . ?
C41 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
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
N1 C1 1.3519(15) . ?
N1 C8 1.3986(15) . ?
N1 B1 1.5935(16) . ?
N2 C9 1.3168(16) . ?
N2 C8 1.3246(16) . ?
N3 C16 1.3506(15) . ?
N3 C9 1.4109(15) . ?
N3 B1 1.6201(16) . ?
B1 C29 1.6152(18) . ?
B1 C35 1.6214(18) . ?
C1 C2 1.4270(16) . ?
C1 C17 1.4771(16) . ?
C2 C3 1.3994(18) . ?
C2 C7 1.4114(17) . ?
C3 C4 1.3758(18) . ?
C3 H3 0.9500 . ?
C4 C5 1.408(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.3789(19) . ?
C5 H5 0.9500 . ?
C6 C7 1.4027(17) . ?
C6 H6 0.9500 . ?
C7 C8 1.4308(17) . ?
C9 C10 1.4349(17) . ?
C10 C11 1.3967(17) . ?
C10 C15 1.4052(17) . ?
C11 C12 1.3826(19) . ?
C11 H11 0.9500 . ?
C12 C13 1.401(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.3794(18) . ?
C13 H13 0.9500 . ?
C14 C15 1.4017(18) . ?
C14 H14 0.9500 . ?
C15 C16 1.4373(17) . ?
C16 C23 1.4765(17) . ?
C17 C18 1.3924(17) . ?
C17 C22 1.3969(18) . ?
C18 C19 1.3895(17) . ?
C18 H18 0.9500 . ?
C19 C20 1.3833(19) . ?
C19 H19 0.9500 . ?
C20 C21 1.384(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.3860(19) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C28 1.3937(19) . ?
C23 C24 1.3964(19) . ?
C24 C25 1.394(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.377(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.380(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.3872(18) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.3961(17) . ?
C29 C34 1.4014(17) . ?
C30 C31 1.3924(18) . ?
C30 H30 0.9500 . ?
C31 C32 1.381(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.386(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.3855(19) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.4022(17) . ?
C35 C40 1.4062(17) . ?
C36 C37 1.3900(18) . ?
C36 H36 0.9500 . ?
C37 C38 1.385(2) . ?
C37 H37 0.9500 . ?
C38 C39 1.379(2) . ?
C38 H38 0.9500 . ?
C39 C40 1.3904(19) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.374(2) . ?
C41 C46 1.375(2) . ?
C41 H41 0.9500 . ?
C42 C43 1.373(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.391(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.371(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.376(2) . ?
C45 H45 0.9500 . ?
C46 H46 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
C1 N1 B1 C29 49.66(14) . . . . ?
C8 N1 B1 C29 -127.41(11) . . . . ?
C1 N1 B1 N3 166.63(10) . . . . ?
C8 N1 B1 N3 -10.44(14) . . . . ?
C1 N1 B1 C35 -80.90(14) . . . . ?
C8 N1 B1 C35 102.03(12) . . . . ?
C16 N3 B1 N1 -179.54(11) . . . . ?
C9 N3 B1 N1 16.52(13) . . . . ?
C16 N3 B1 C29 -66.61(15) . . . . ?
C9 N3 B1 C29 129.46(11) . . . . ?
C16 N3 B1 C35 65.01(14) . . . . ?
C9 N3 B1 C35 -98.93(12) . . . . ?
C8 N1 C1 C2 0.88(13) . . . . ?
B1 N1 C1 C2 -176.55(10) . . . . ?
C8 N1 C1 C17 -179.23(11) . . . . ?
B1 N1 C1 C17 3.34(18) . . . . ?
N1 C1 C2 C3 179.62(12) . . . . ?
C17 C1 C2 C3 -0.3(2) . . . . ?
N1 C1 C2 C7 -1.52(13) . . . . ?
C17 C1 C2 C7 178.59(11) . . . . ?
C7 C2 C3 C4 0.33(18) . . . . ?
C1 C2 C3 C4 179.06(13) . . . . ?
C2 C3 C4 C5 -0.15(19) . . . . ?
C3 C4 C5 C6 -0.2(2) . . . . ?
C4 C5 C6 C7 0.41(19) . . . . ?
C5 C6 C7 C2 -0.23(18) . . . . ?
C5 C6 C7 C8 178.89(13) . . . . ?
C3 C2 C7 C6 -0.14(18) . . . . ?
C1 C2 C7 C6 -179.15(11) . . . . ?
C3 C2 C7 C8 -179.48(11) . . . . ?
C1 C2 C7 C8 1.52(13) . . . . ?
C9 N2 C8 N1 4.91(18) . . . . ?
C9 N2 C8 C7 -171.36(11) . . . . ?
C1 N1 C8 N2 -176.79(11) . . . . ?
B1 N1 C8 N2 0.74(18) . . . . ?
C1 N1 C8 C7 0.09(13) . . . . ?
B1 N1 C8 C7 177.62(10) . . . . ?
C6 C7 C8 N2 -3.5(2) . . . . ?
C2 C7 C8 N2 175.74(12) . . . . ?
C6 C7 C8 N1 179.77(13) . . . . ?
C2 C7 C8 N1 -1.02(13) . . . . ?
C8 N2 C9 N3 2.30(18) . . . . ?
C8 N2 C9 C10 -179.22(11) . . . . ?
C16 N3 C9 N2 178.51(11) . . . . ?
B1 N3 C9 N2 -14.60(17) . . . . ?
C16 N3 C9 C10 -0.19(13) . . . . ?
B1 N3 C9 C10 166.69(10) . . . . ?
N2 C9 C10 C11 1.7(2) . . . . ?
N3 C9 C10 C11 -179.65(12) . . . . ?
N2 C9 C10 C15 -178.99(11) . . . . ?
N3 C9 C10 C15 -0.31(13) . . . . ?
C15 C10 C11 C12 -0.74(18) . . . . ?
C9 C10 C11 C12 178.53(12) . . . . ?
C10 C11 C12 C13 1.09(19) . . . . ?
C11 C12 C13 C14 -0.1(2) . . . . ?
C12 C13 C14 C15 -1.20(19) . . . . ?
C13 C14 C15 C10 1.53(18) . . . . ?
C13 C14 C15 C16 -179.34(13) . . . . ?
C11 C10 C15 C14 -0.57(18) . . . . ?
C9 C10 C15 C14 179.99(11) . . . . ?
C11 C10 C15 C16 -179.90(11) . . . . ?
C9 C10 C15 C16 0.66(13) . . . . ?
C9 N3 C16 C15 0.62(13) . . . . ?
B1 N3 C16 C15 -165.01(11) . . . . ?
C9 N3 C16 C23 -179.60(11) . . . . ?
B1 N3 C16 C23 14.77(19) . . . . ?
C14 C15 C16 N3 179.96(12) . . . . ?
C10 C15 C16 N3 -0.81(13) . . . . ?
C14 C15 C16 C23 0.2(2) . . . . ?
C10 C15 C16 C23 179.40(11) . . . . ?
N1 C1 C17 C18 70.02(16) . . . . ?
C2 C1 C17 C18 -110.10(14) . . . . ?
N1 C1 C17 C22 -112.88(14) . . . . ?
C2 C1 C17 C22 66.99(16) . . . . ?
C22 C17 C18 C19 1.95(18) . . . . ?
C1 C17 C18 C19 179.03(11) . . . . ?
C17 C18 C19 C20 1.14(19) . . . . ?
C18 C19 C20 C21 -2.8(2) . . . . ?
C19 C20 C21 C22 1.3(2) . . . . ?
C20 C21 C22 C17 1.8(2) . . . . ?
C18 C17 C22 C21 -3.43(19) . . . . ?
C1 C17 C22 C21 179.39(12) . . . . ?
N3 C16 C23 C28 58.68(18) . . . . ?
C15 C16 C23 C28 -121.57(14) . . . . ?
N3 C16 C23 C24 -124.51(14) . . . . ?
C15 C16 C23 C24 55.24(17) . . . . ?
C28 C23 C24 C25 -2.58(19) . . . . ?
C16 C23 C24 C25 -179.48(12) . . . . ?
C23 C24 C25 C26 1.5(2) . . . . ?
C24 C25 C26 C27 0.4(2) . . . . ?
C25 C26 C27 C28 -1.0(2) . . . . ?
C26 C27 C28 C23 -0.1(2) . . . . ?
C24 C23 C28 C27 1.91(18) . . . . ?
C16 C23 C28 C27 178.71(12) . . . . ?
N1 B1 C29 C30 -118.03(12) . . . . ?
N3 B1 C29 C30 130.58(12) . . . . ?
C35 B1 C29 C30 6.58(18) . . . . ?
N1 B1 C29 C34 57.77(13) . . . . ?
N3 B1 C29 C34 -53.62(14) . . . . ?
C35 B1 C29 C34 -177.63(11) . . . . ?
C34 C29 C30 C31 1.36(18) . . . . ?
B1 C29 C30 C31 177.18(12) . . . . ?
C29 C30 C31 C32 -0.8(2) . . . . ?
C30 C31 C32 C33 0.0(2) . . . . ?
C31 C32 C33 C34 0.1(2) . . . . ?
C32 C33 C34 C29 0.6(2) . . . . ?
C30 C29 C34 C33 -1.26(19) . . . . ?
B1 C29 C34 C33 -177.43(12) . . . . ?
N1 B1 C35 C36 164.40(10) . . . . ?
C29 B1 C35 C36 41.83(16) . . . . ?
N3 B1 C35 C36 -84.79(13) . . . . ?
N1 B1 C35 C40 -19.84(15) . . . . ?
C29 B1 C35 C40 -142.41(11) . . . . ?
N3 B1 C35 C40 90.97(12) . . . . ?
C40 C35 C36 C37 0.24(18) . . . . ?
B1 C35 C36 C37 176.19(11) . . . . ?
C35 C36 C37 C38 0.0(2) . . . . ?
C36 C37 C38 C39 -0.1(2) . . . . ?
C37 C38 C39 C40 0.0(2) . . . . ?
C38 C39 C40 C35 0.2(2) . . . . ?
C36 C35 C40 C39 -0.35(18) . . . . ?
B1 C35 C40 C39 -176.39(11) . . . . ?
C46 C41 C42 C43 -0.4(3) . . . . ?
C41 C42 C43 C44 -0.7(3) . . . . ?
C42 C43 C44 C45 1.1(3) . . . . ?
C43 C44 C45 C46 -0.2(3) . . . . ?
C42 C41 C46 C45 1.3(3) . . . . ?
C44 C45 C46 C41 -1.0(3) . . . . ?
