#------------------------------------------------------------------------------
#$Date: 2026-04-05 13:51:52 +0200 (Sun, 05 Apr 2026) $
#$Revision: 305326 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/57/64/1576446.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_1576446
loop_
_publ_author_name
'Wang, Min'
'Liu, Zhi-Qiang'
'Zhao, Cui-Hua'
_publ_section_title
;
 B ← N Lewis pair fusion of [6]helicene: one way to integrate
 circularly polarized luminescence with two-photon absorption.
;
_journal_issue                   13
_journal_name_full               'Chemical science'
_journal_page_first              6426
_journal_page_last               6437
_journal_paper_doi               10.1039/d5sc08697c
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         'C43 H28 B N'
_chemical_formula_sum            'C43 H28 B N'
_chemical_formula_weight         569.47
_chemical_name_systematic        PhBPy-HC
_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
_audit_creation_date             2024-12-16
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-09-16 deposited with the CCDC.	2026-01-23 downloaded from the CCDC.
;
_cell_angle_alpha                105.046(12)
_cell_angle_beta                 92.561(12)
_cell_angle_gamma                108.743(11)
_cell_formula_units_Z            4
_cell_length_a                   14.347(3)
_cell_length_b                   14.439(3)
_cell_length_c                   15.615(3)
_cell_measurement_reflns_used    7458
_cell_measurement_temperature    173.00
_cell_measurement_theta_max      68.132
_cell_measurement_theta_min      3.221
_cell_volume                     2929.0(11)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173.00
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1028
_diffrn_reflns_av_unetI/netI     0.1795
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            22605
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        66.593
_diffrn_reflns_theta_max         66.593
_diffrn_reflns_theta_min         2.959
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.560
_exptl_absorpt_correction_T_max  0.1643
_exptl_absorpt_correction_T_min  0.0570
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1370 before and 0.0751 after correction.
The Ratio of minimum to maximum transmission is 0.3469.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       0.0098(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.939
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     812
_refine_ls_number_reflns         10122
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.939
_refine_ls_R_factor_all          0.1842
_refine_ls_R_factor_gt           0.0920
_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)+(0.1434P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2226
_refine_ls_wR_factor_ref         0.3138
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4140
_reflns_number_total             10122
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc08697c2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 1576446--1576447.cif.'
_cod_original_cell_volume        2929.1(10)
_cod_database_code               1576446
_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_max   0.973
_shelx_estimated_absorpt_t_min   0.957
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C15(H15),
 C16(H16), C17(H17), C20(H20), C21(H21), C25(H25), C26(H26), C27(H27), C28(H28),
  C30(H30), C31(H31), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37),
 C39(H39), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46),
  C47(H47), C50(H50), C56(H56), C57(H57), C58(H58), C59(H59), C60(H60),
 C65(H65), C66(H66), C67(H67), C68(H68), C71(H71), C72(H72), C73(H73), C74(H74),
  C76(H76), C77(H77), C78(H78), C79(H79), C80(H80), C82(H82), C83(H83),
 C84(H84), C85(H85), C86(H86)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 -0.0321(3) 0.3683(3) 0.6267(3) 0.0740(12) Uani 1 1 d . . . . .
C1 C -0.0952(4) 0.4065(4) 0.6756(4) 0.0796(15) Uani 1 1 d . . . . .
H1 H -0.151047 0.359382 0.690094 0.095 Uiso 1 1 calc R U . . .
C2 C -0.0833(5) 0.5057(4) 0.7043(4) 0.0880(17) Uani 1 1 d . . . . .
H2 H -0.129683 0.528276 0.737683 0.106 Uiso 1 1 calc R U . . .
C3 C -0.0009(5) 0.5750(4) 0.6837(4) 0.0889(17) Uani 1 1 d . . . . .
H3 H 0.010207 0.646212 0.703046 0.107 Uiso 1 1 calc R U . . .
C4 C 0.0637(5) 0.5390(4) 0.6354(4) 0.0831(16) Uani 1 1 d . . . . .
H4 H 0.120523 0.586016 0.622062 0.100 Uiso 1 1 calc R U . . .
C5 C 0.0479(4) 0.4344(4) 0.6052(3) 0.0693(13) Uani 1 1 d . . . . .
C6 C 0.1205(4) 0.3969(4) 0.5571(3) 0.0695(13) Uani 1 1 d . . . . .
C7 C 0.1272(4) 0.2992(4) 0.5546(3) 0.0708(14) Uani 1 1 d . . . . .
C8 C 0.0465(4) 0.2267(4) 0.5784(3) 0.0717(14) Uani 1 1 d . . . . .
C9 C 0.0554(4) 0.1349(4) 0.5774(3) 0.0756(14) Uani 1 1 d . . . . .
H9 H 0.005400 0.088170 0.598383 0.091 Uiso 1 1 calc R U . . .
C10 C 0.1356(4) 0.1075(4) 0.5464(3) 0.0756(14) Uani 1 1 d . . . . .
H10 H 0.138496 0.042186 0.544483 0.091 Uiso 1 1 calc R U . . .
C11 C 0.2096(4) 0.1754(4) 0.5191(3) 0.0737(14) Uani 1 1 d . . . . .
H11 H 0.261713 0.154592 0.494907 0.088 Uiso 1 1 calc R U . . .
C12 C 0.2118(4) 0.2748(4) 0.5254(3) 0.0712(13) Uani 1 1 d . . . . .
C13 C 0.2898(4) 0.3494(4) 0.4964(3) 0.0721(14) Uani 1 1 d . . . . .
C14 C 0.2691(4) 0.4335(4) 0.4829(3) 0.0760(15) Uani 1 1 d . . . . .
C15 C 0.1868(4) 0.4582(4) 0.5171(4) 0.0757(14) Uani 1 1 d . . . . .
H15 H 0.177705 0.519029 0.512031 0.091 Uiso 1 1 calc R U . . .
C16 C 0.3290(4) 0.4964(4) 0.4340(4) 0.0801(15) Uani 1 1 d . . . . .
H16 H 0.319297 0.557540 0.430624 0.096 Uiso 1 1 calc R U . . .
C17 C 0.3999(5) 0.4658(4) 0.3926(4) 0.0853(17) Uani 1 1 d . . . . .
H17 H 0.433852 0.501059 0.353312 0.102 Uiso 1 1 calc R U . . .
C18 C 0.4247(4) 0.3835(4) 0.4061(3) 0.0795(15) Uani 1 1 d . . . . .
C19 C 0.3809(4) 0.3334(4) 0.4692(3) 0.0766(15) Uani 1 1 d . . . . .
C20 C 0.4910(4) 0.3456(5) 0.3544(4) 0.0892(18) Uani 1 1 d . . . . .
H20 H 0.520285 0.377375 0.311288 0.107 Uiso 1 1 calc R U . . .
C21 C 0.5124(5) 0.2655(5) 0.3661(4) 0.0926(18) Uani 1 1 d . . . . .
H21 H 0.544812 0.232177 0.323118 0.111 Uiso 1 1 calc R U . . .
C22 C 0.4875(4) 0.2293(4) 0.4415(4) 0.0825(16) Uani 1 1 d . . . . .
C23 C 0.4289(4) 0.2718(4) 0.4992(4) 0.0749(14) Uani 1 1 d . . . . .
C24 C 0.4292(4) 0.2564(4) 0.5882(3) 0.0748(14) Uani 1 1 d . . . . .
C25 C 0.3969(4) 0.3171(4) 0.6593(3) 0.0742(14) Uani 1 1 d . . . . .
H25 H 0.373977 0.368598 0.648839 0.089 Uiso 1 1 calc R U . . .
C26 C 0.3983(4) 0.3029(4) 0.7424(4) 0.0823(16) Uani 1 1 d . . . . .
H26 H 0.379425 0.346570 0.789649 0.099 Uiso 1 1 calc R U . . .
C27 C 0.4269(5) 0.2255(5) 0.7582(4) 0.0920(18) Uani 1 1 d . . . . .
H27 H 0.422414 0.212532 0.814829 0.110 Uiso 1 1 calc R U . . .
C28 C 0.4618(5) 0.1672(4) 0.6924(4) 0.0874(16) Uani 1 1 d . . . . .
H28 H 0.483353 0.115396 0.703971 0.105 Uiso 1 1 calc R U . . .
C29 C 0.4656(4) 0.1843(4) 0.6068(4) 0.0796(15) Uani 1 1 d . . . . .
C30 C 0.5116(5) 0.1317(4) 0.5404(4) 0.0918(18) Uani 1 1 d . . . . .
H30 H 0.533563 0.079738 0.551077 0.110 Uiso 1 1 calc R U . . .
C31 C 0.5238(5) 0.1562(5) 0.4628(4) 0.0920(18) Uani 1 1 d . . . . .
H31 H 0.557745 0.123339 0.421033 0.110 Uiso 1 1 calc R U . . .
C32 C -0.1197(4) 0.1938(4) 0.6562(4) 0.0735(14) Uani 1 1 d . . . . .
C33 C -0.2225(4) 0.1357(4) 0.6390(4) 0.0893(17) Uani 1 1 d . . . . .
H33 H -0.256861 0.118208 0.580407 0.107 Uiso 1 1 calc R U . . .
C34 C -0.2741(5) 0.1037(5) 0.7038(5) 0.0995(19) Uani 1 1 d . . . . .
H34 H -0.343200 0.065065 0.690177 0.119 Uiso 1 1 calc R U . . .
C35 C -0.2244(5) 0.1284(4) 0.7902(5) 0.0940(19) Uani 1 1 d . . . . .
H35 H -0.260314 0.109018 0.836100 0.113 Uiso 1 1 calc R U . . .
C36 C -0.1252(5) 0.1800(4) 0.8084(4) 0.0852(16) Uani 1 1 d . . . . .
H36 H -0.090988 0.194992 0.866596 0.102 Uiso 1 1 calc R U . . .
C37 C -0.0737(4) 0.2108(4) 0.7413(4) 0.0789(15) Uani 1 1 d . . . . .
H37 H -0.003839 0.245170 0.754676 0.095 Uiso 1 1 calc R U . . .
C38 C -0.1174(4) 0.2173(4) 0.4876(3) 0.0752(14) Uani 1 1 d . . . . .
C39 C -0.0943(5) 0.1553(4) 0.4103(4) 0.0910(17) Uani 1 1 d . . . . .
H39 H -0.042343 0.129073 0.416232 0.109 Uiso 1 1 calc R U . . .
C40 C -0.1475(7) 0.1330(6) 0.3260(5) 0.115(2) Uani 1 1 d . . . . .
H40 H -0.133657 0.088317 0.275791 0.138 Uiso 1 1 calc R U . . .
C41 C -0.2193(6) 0.1742(6) 0.3142(5) 0.106(2) Uani 1 1 d . . . . .
H41 H -0.253031 0.160722 0.256090 0.127 Uiso 1 1 calc R U . . .
C42 C -0.2412(5) 0.2340(5) 0.3861(5) 0.104(2) Uani 1 1 d . . . . .
H42 H -0.290988 0.262601 0.378419 0.125 Uiso 1 1 calc R U . . .
C43 C -0.1921(5) 0.2549(5) 0.4721(4) 0.0891(17) Uani 1 1 d . . . . .
H43 H -0.210611 0.296180 0.521506 0.107 Uiso 1 1 calc R U . . .
B1 B -0.0570(5) 0.2448(4) 0.5864(4) 0.0746(16) Uani 1 1 d . . . . .
N2 N 0.7532(3) 0.7499(3) 0.8437(3) 0.0694(11) Uani 1 1 d . . . . .
C44 C 0.8319(4) 0.7345(4) 0.8044(4) 0.0811(15) Uani 1 1 d . . . . .
H44 H 0.861075 0.690847 0.822351 0.097 Uiso 1 1 calc R U . . .
C45 C 0.8709(5) 0.7786(4) 0.7406(4) 0.0852(16) Uani 1 1 d . . . . .
H45 H 0.926562 0.766955 0.715303 0.102 Uiso 1 1 calc R U . . .
C46 C 0.8270(4) 0.8407(4) 0.7140(4) 0.0813(16) Uani 1 1 d . . . . .
H46 H 0.852216 0.872387 0.669576 0.098 Uiso 1 1 calc R U . . .
C47 C 0.7473(4) 0.8564(4) 0.7518(3) 0.0756(14) Uani 1 1 d . . . . .
H47 H 0.716180 0.897796 0.732392 0.091 Uiso 1 1 calc R U . . .
C48 C 0.7109(4) 0.8118(4) 0.8190(3) 0.0666(13) Uani 1 1 d . . . . .
C49 C 0.6239(4) 0.8294(4) 0.8589(3) 0.0674(13) Uani 1 1 d . . . . .
C50 C 0.5950(4) 0.9058(4) 0.8494(3) 0.0739(14) Uani 1 1 d . . . . .
H50 H 0.637468 0.955028 0.825096 0.089 Uiso 1 1 calc R U . . .
C51 C 0.5035(4) 0.9177(4) 0.8741(3) 0.0713(13) Uani 1 1 d . . . . .
C52 C 0.4343(4) 0.8393(3) 0.9005(3) 0.0689(13) Uani 1 1 d . . . . .
C53 C 0.4717(4) 0.7678(3) 0.9281(3) 0.0679(13) Uani 1 1 d . . . . .
C54 C 0.5665(4) 0.7610(3) 0.9068(3) 0.0668(13) Uani 1 1 d . . . . .
C55 C 0.6068(4) 0.6951(3) 0.9350(3) 0.0660(13) Uani 1 1 d . . . . .
C56 C 0.5501(4) 0.6336(4) 0.9822(3) 0.0690(13) Uani 1 1 d . . . . .
H56 H 0.573281 0.584912 0.998352 0.083 Uiso 1 1 calc R U . . .
C57 C 0.4589(4) 0.6414(4) 1.0070(3) 0.0701(13) Uani 1 1 d . . . . .
H57 H 0.423297 0.600613 1.041856 0.084 Uiso 1 1 calc R U . . .
C58 C 0.4223(4) 0.7062(4) 0.9814(3) 0.0684(13) Uani 1 1 d . . . . .
H58 H 0.361339 0.710996 0.999655 0.082 Uiso 1 1 calc R U . . .
C59 C 0.4855(5) 1.0072(4) 0.8719(4) 0.0784(15) Uani 1 1 d . . . . .
H59 H 0.532319 1.057790 0.852005 0.094 Uiso 1 1 calc R U . . .
C60 C 0.4004(5) 1.0210(4) 0.8984(3) 0.0799(15) Uani 1 1 d . . . . .
H60 H 0.391753 1.084792 0.904487 0.096 Uiso 1 1 calc R U . . .
C61 C 0.3244(4) 0.9398(4) 0.9170(3) 0.0770(14) Uani 1 1 d . . . . .
C62 C 0.3343(4) 0.8427(4) 0.9067(3) 0.0702(13) Uani 1 1 d . . . . .
C63 C 0.2448(4) 0.7579(4) 0.9008(3) 0.0702(13) Uani 1 1 d . . . . .
C64 C 0.1611(4) 0.7793(4) 0.9343(3) 0.0778(14) Uani 1 1 d . . . . .
C65 C 0.1600(5) 0.8803(5) 0.9563(4) 0.0850(16) Uani 1 1 d . . . . .
H65 H 0.105030 0.894308 0.981150 0.102 Uiso 1 1 calc R U . . .
C66 C 0.2361(5) 0.9576(5) 0.9427(4) 0.0837(16) Uani 1 1 d . . . . .
H66 H 0.230588 1.022938 0.950265 0.100 Uiso 1 1 calc R U . . .
C67 C 0.0760(4) 0.6997(5) 0.9412(4) 0.0853(16) Uani 1 1 d . . . . .
H67 H 0.021749 0.716084 0.965464 0.102 Uiso 1 1 calc R U . . .
C68 C 0.0700(4) 0.6019(5) 0.9144(4) 0.0856(16) Uani 1 1 d . . . . .
H68 H 0.014646 0.550583 0.924904 0.103 Uiso 1 1 calc R U . . .
C69 C 0.1470(4) 0.5739(4) 0.8697(3) 0.0742(14) Uani 1 1 d . . . . .
C70 C 0.2303(4) 0.6521(4) 0.8575(3) 0.0710(13) Uani 1 1 d . . . . .
C71 C 0.2940(4) 0.6205(4) 0.7979(3) 0.0705(13) Uani 1 1 d . . . . .
H71 H 0.347692 0.670986 0.784418 0.085 Uiso 1 1 calc R U . . .
C72 C 0.2798(4) 0.5196(4) 0.7595(4) 0.0787(15) Uani 1 1 d . . . . .
H72 H 0.322879 0.501124 0.719191 0.094 Uiso 1 1 calc R U . . .
C73 C 0.2024(4) 0.4432(4) 0.7792(4) 0.0829(16) Uani 1 1 d . . . . .
H73 H 0.195519 0.373269 0.756059 0.099 Uiso 1 1 calc R U . . .
C74 C 0.1367(5) 0.4712(5) 0.8326(4) 0.0880(17) Uani 1 1 d . . . . .
H74 H 0.082829 0.419593 0.844539 0.106 Uiso 1 1 calc R U . . .
C75 C 0.7275(4) 0.5869(4) 0.8969(3) 0.0699(13) Uani 1 1 d . . . . .
C76 C 0.7915(4) 0.5548(4) 0.9423(4) 0.0759(14) Uani 1 1 d . . . . .
H76 H 0.835083 0.601354 0.994330 0.091 Uiso 1 1 calc R U . . .
C77 C 0.7925(4) 0.4545(4) 0.9122(4) 0.0809(15) Uani 1 1 d . . . . .
H77 H 0.834992 0.433443 0.945151 0.097 Uiso 1 1 calc R U . . .
C78 C 0.7324(5) 0.3866(4) 0.8355(4) 0.0845(16) Uani 1 1 d . . . . .
H78 H 0.735099 0.319685 0.814651 0.101 Uiso 1 1 calc R U . . .
C79 C 0.6684(5) 0.4157(4) 0.7890(4) 0.0848(16) Uani 1 1 d . . . . .
H79 H 0.625907 0.369211 0.736431 0.102 Uiso 1 1 calc R U . . .
C80 C 0.6673(4) 0.5144(4) 0.8207(4) 0.0761(14) Uani 1 1 d . . . . .
H80 H 0.622637 0.533759 0.788334 0.091 Uiso 1 1 calc R U . . .
C81 C 0.7969(4) 0.7790(3) 1.0146(3) 0.0669(13) Uani 1 1 d . . . . .
C82 C 0.8855(4) 0.8583(4) 1.0151(4) 0.0777(15) Uani 1 1 d . . . . .
H82 H 0.904242 0.868210 0.959709 0.093 Uiso 1 1 calc R U . . .
C83 C 0.9463(4) 0.9225(4) 1.0941(4) 0.0762(14) Uani 1 1 d . . . . .
H83 H 1.005476 0.975307 1.091953 0.091 Uiso 1 1 calc R U . . .
C84 C 0.9213(4) 0.9100(4) 1.1743(4) 0.0862(16) Uani 1 1 d . . . . .
H84 H 0.962936 0.953744 1.228220 0.103 Uiso 1 1 calc R U . . .
C85 C 0.8354(5) 0.8337(5) 1.1770(4) 0.0966(19) Uani 1 1 d . . . . .
H85 H 0.817247 0.825052 1.232906 0.116 Uiso 1 1 calc R U . . .
C86 C 0.7757(5) 0.7697(5) 1.0983(4) 0.0923(18) Uani 1 1 d . . . . .
H86 H 0.717324 0.716716 1.101745 0.111 Uiso 1 1 calc R U . . .
B2 B 0.7199(5) 0.7004(4) 0.9245(4) 0.0673(15) 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'
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 B1 121.3(4) . . ?
C5 N1 C1 118.6(4) . . ?
C5 N1 B1 119.9(4) . . ?
N1 C1 H1 117.9 . . ?
C2 C1 N1 124.3(5) . . ?
C2 C1 H1 117.9 . . ?
C1 C2 H2 121.0 . . ?
C1 C2 C3 118.0(6) . . ?
C3 C2 H2 121.0 . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 119.0(5) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 119.3 . . ?
C3 C4 C5 121.4(5) . . ?
C5 C4 H4 119.3 . . ?
N1 C5 C4 118.7(5) . . ?
N1 C5 C6 120.2(4) . . ?
C4 C5 C6 120.9(5) . . ?
C7 C6 C5 121.6(4) . . ?
C15 C6 C5 119.6(5) . . ?
C15 C6 C7 118.7(5) . . ?
C8 C7 C6 118.6(5) . . ?
C8 C7 C12 121.4(5) . . ?
C12 C7 C6 119.9(4) . . ?
C7 C8 B1 119.8(5) . . ?
C9 C8 C7 117.6(5) . . ?
C9 C8 B1 121.5(5) . . ?
C8 C9 H9 118.9 . . ?
C8 C9 C10 122.2(5) . . ?
C10 C9 H9 118.9 . . ?
C9 C10 H10 120.3 . . ?
C11 C10 C9 119.4(5) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 118.7 . . ?
C10 C11 C12 122.5(5) . . ?
C12 C11 H11 118.7 . . ?
C7 C12 C13 119.3(5) . . ?
C11 C12 C7 116.4(4) . . ?
C11 C12 C13 124.0(5) . . ?
C14 C13 C12 117.4(5) . . ?
C14 C13 C19 118.7(4) . . ?
C19 C13 C12 123.3(5) . . ?
C13 C14 C15 120.4(4) . . ?
C13 C14 C16 121.4(5) . . ?
C15 C14 C16 118.2(5) . . ?
C6 C15 C14 121.9(5) . . ?
C6 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
C14 C16 H16 121.0 . . ?
C17 C16 C14 117.9(6) . . ?
C17 C16 H16 121.0 . . ?
C16 C17 H17 118.9 . . ?
C16 C17 C18 122.1(5) . . ?
C18 C17 H17 118.9 . . ?
C17 C18 C19 120.6(5) . . ?
C17 C18 C20 120.9(5) . . ?
C19 C18 C20 118.4(6) . . ?
C18 C19 C13 115.9(5) . . ?
C18 C19 C23 117.7(5) . . ?
C23 C19 C13 126.4(5) . . ?
C18 C20 H20 119.7 . . ?
C21 C20 C18 120.5(5) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 119.3 . . ?
C20 C21 C22 121.4(6) . . ?
C22 C21 H21 119.3 . . ?
C23 C22 C21 118.5(6) . . ?
C23 C22 C31 119.4(5) . . ?
C31 C22 C21 122.0(6) . . ?
C19 C23 C24 125.0(5) . . ?
C22 C23 C19 118.0(5) . . ?
C22 C23 C24 116.8(5) . . ?
C25 C24 C23 121.6(5) . . ?
C29 C24 C23 120.6(5) . . ?
C29 C24 C25 117.8(5) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 C24 121.2(6) . . ?
C26 C25 H25 119.4 . . ?
C25 C26 H26 119.7 . . ?
C25 C26 C27 120.6(6) . . ?
C27 C26 H26 119.7 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.1(6) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.0(6) . . ?
C29 C28 H28 120.0 . . ?
C24 C29 C28 120.0(5) . . ?
C24 C29 C30 119.2(5) . . ?
C28 C29 C30 120.6(6) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.0(6) . . ?
C31 C30 H30 120.0 . . ?
C22 C31 H31 118.9 . . ?
C30 C31 C22 122.1(6) . . ?
C30 C31 H31 118.9 . . ?
C33 C32 B1 124.8(5) . . ?
C37 C32 C33 115.5(5) . . ?
C37 C32 B1 119.7(5) . . ?
C32 C33 H33 118.9 . . ?
C34 C33 C32 122.2(6) . . ?
C34 C33 H33 118.9 . . ?
C33 C34 H34 120.2 . . ?
C33 C34 C35 119.5(6) . . ?
C35 C34 H34 120.2 . . ?
C34 C35 H35 119.9 . . ?
C36 C35 C34 120.1(5) . . ?
C36 C35 H35 119.9 . . ?
C35 C36 H36 120.2 . . ?
C35 C36 C37 119.5(6) . . ?
C37 C36 H36 120.2 . . ?
C32 C37 C36 122.9(5) . . ?
C32 C37 H37 118.5 . . ?
C36 C37 H37 118.5 . . ?
C39 C38 B1 121.8(6) . . ?
C43 C38 C39 115.7(5) . . ?
C43 C38 B1 122.5(5) . . ?
C38 C39 H39 119.7 . . ?
C40 C39 C38 120.6(7) . . ?
C40 C39 H39 119.7 . . ?
C39 C40 H40 119.4 . . ?
C41 C40 C39 121.3(7) . . ?
C41 C40 H40 119.4 . . ?
C40 C41 H41 120.5 . . ?
C42 C41 C40 118.9(7) . . ?
C42 C41 H41 120.5 . . ?
C41 C42 H42 119.4 . . ?
C41 C42 C43 121.3(7) . . ?
C43 C42 H42 119.4 . . ?
C38 C43 C42 122.2(6) . . ?
C38 C43 H43 118.9 . . ?
C42 C43 H43 118.9 . . ?
C8 B1 N1 107.2(4) . . ?
C8 B1 C32 113.6(5) . . ?
C8 B1 C38 110.3(5) . . ?
C32 B1 N1 105.9(4) . . ?
C32 B1 C38 115.6(5) . . ?
C38 B1 N1 103.5(4) . . ?
C44 N2 B2 118.2(5) . . ?
C48 N2 C44 119.1(4) . . ?
C48 N2 B2 122.5(4) . . ?
N2 C44 H44 118.4 . . ?
N2 C44 C45 123.3(6) . . ?
C45 C44 H44 118.4 . . ?
C44 C45 H45 121.0 . . ?
C44 C45 C46 118.0(6) . . ?
C46 C45 H45 121.0 . . ?
C45 C46 H46 120.1 . . ?
C47 C46 C45 119.8(5) . . ?
C47 C46 H46 120.1 . . ?
C46 C47 H47 119.7 . . ?
C46 C47 C48 120.6(5) . . ?
C48 C47 H47 119.7 . . ?
N2 C48 C47 119.2(5) . . ?
N2 C48 C49 120.9(4) . . ?
C47 C48 C49 119.8(5) . . ?
C50 C49 C48 120.8(4) . . ?
C50 C49 C54 118.9(5) . . ?
C54 C49 C48 120.3(5) . . ?
C49 C50 H50 118.2 . . ?
C49 C50 C51 123.6(5) . . ?
C51 C50 H50 118.2 . . ?
C52 C51 C50 119.0(5) . . ?
C59 C51 C50 119.1(5) . . ?
C59 C51 C52 121.9(5) . . ?
C51 C52 C53 116.9(5) . . ?
C51 C52 C62 117.6(5) . . ?
C53 C52 C62 125.2(4) . . ?
C54 C53 C52 120.5(4) . . ?
C58 C53 C52 123.3(5) . . ?
C58 C53 C54 116.1(5) . . ?
C53 C54 C49 118.0(5) . . ?
C55 C54 C49 119.7(5) . . ?
C55 C54 C53 122.1(4) . . ?
C54 C55 B2 121.8(4) . . ?
C56 C55 C54 117.3(5) . . ?
C56 C55 B2 120.5(5) . . ?
C55 C56 H56 119.1 . . ?
C55 C56 C57 121.8(5) . . ?
C57 C56 H56 119.1 . . ?
C56 C57 H57 119.9 . . ?
C58 C57 C56 120.3(4) . . ?
C58 C57 H57 119.9 . . ?
C53 C58 H58 118.9 . . ?
C57 C58 C53 122.3(5) . . ?
C57 C58 H58 118.9 . . ?
C51 C59 H59 120.2 . . ?
C60 C59 C51 119.6(5) . . ?
C60 C59 H59 120.2 . . ?
C59 C60 H60 119.9 . . ?
C59 C60 C61 120.1(5) . . ?
C61 C60 H60 119.9 . . ?
C60 C61 C66 117.8(5) . . ?
C62 C61 C60 121.2(5) . . ?
C62 C61 C66 120.9(5) . . ?
C61 C62 C52 116.1(4) . . ?
C61 C62 C63 117.1(5) . . ?
C63 C62 C52 126.8(5) . . ?
C62 C63 C70 125.1(5) . . ?
C64 C63 C62 118.2(5) . . ?
C64 C63 C70 116.5(5) . . ?
C65 C64 C63 120.1(5) . . ?
C65 C64 C67 119.1(6) . . ?
C67 C64 C63 120.7(5) . . ?
C64 C65 H65 119.4 . . ?
C66 C65 C64 121.2(5) . . ?
C66 C65 H65 119.4 . . ?
C61 C66 H66 120.3 . . ?
C65 C66 C61 119.5(6) . . ?
C65 C66 H66 120.3 . . ?
C64 C67 H67 119.2 . . ?
C68 C67 C64 121.5(6) . . ?
C68 C67 H67 119.2 . . ?
C67 C68 H68 119.8 . . ?
C67 C68 C69 120.4(5) . . ?
C69 C68 H68 119.8 . . ?
C70 C69 C68 118.8(5) . . ?
C74 C69 C68 121.1(5) . . ?
C74 C69 C70 120.0(5) . . ?
C69 C70 C63 120.1(5) . . ?
C69 C70 C71 116.7(5) . . ?
C71 C70 C63 123.1(4) . . ?
C70 C71 H71 119.1 . . ?
C72 C71 C70 121.8(5) . . ?
C72 C71 H71 119.1 . . ?
C71 C72 H72 119.7 . . ?
C71 C72 C73 120.6(5) . . ?
C73 C72 H72 119.7 . . ?
C72 C73 H73 120.6 . . ?
C74 C73 C72 118.8(5) . . ?
C74 C73 H73 120.6 . . ?
C69 C74 H74 119.2 . . ?
C73 C74 C69 121.7(5) . . ?
C73 C74 H74 119.2 . . ?
C76 C75 B2 125.6(5) . . ?
C80 C75 C76 115.8(5) . . ?
C80 C75 B2 118.6(5) . . ?
C75 C76 H76 119.5 . . ?
C75 C76 C77 120.9(5) . . ?
C77 C76 H76 119.5 . . ?
C76 C77 H77 119.6 . . ?
C78 C77 C76 120.7(6) . . ?
C78 C77 H77 119.6 . . ?
C77 C78 H78 120.0 . . ?
C79 C78 C77 119.9(5) . . ?
C79 C78 H78 120.0 . . ?
C78 C79 H79 120.7 . . ?
C78 C79 C80 118.5(6) . . ?
C80 C79 H79 120.7 . . ?
C75 C80 H80 118.0 . . ?
C79 C80 C75 124.1(6) . . ?
C79 C80 H80 118.0 . . ?
C82 C81 B2 125.4(4) . . ?
C86 C81 C82 115.0(5) . . ?
C86 C81 B2 119.6(4) . . ?
C81 C82 H82 118.9 . . ?
C83 C82 C81 122.2(5) . . ?
C83 C82 H82 118.9 . . ?
C82 C83 H83 119.9 . . ?
C84 C83 C82 120.1(5) . . ?
C84 C83 H83 119.9 . . ?
C83 C84 H84 120.1 . . ?
C83 C84 C85 119.7(6) . . ?
C85 C84 H84 120.1 . . ?
C84 C85 H85 120.1 . . ?
C84 C85 C86 119.9(6) . . ?
C86 C85 H85 120.1 . . ?
C81 C86 H86 118.5 . . ?
C85 C86 C81 123.1(5) . . ?
C85 C86 H86 118.5 . . ?
N2 B2 C81 105.7(4) . . ?
C55 B2 N2 107.8(4) . . ?
C55 B2 C75 111.1(4) . . ?
C55 B2 C81 111.0(4) . . ?
C75 B2 N2 107.5(4) . . ?
C75 B2 C81 113.4(4) . . ?
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 1.367(7) . ?
N1 C5 1.356(6) . ?
N1 B1 1.641(7) . ?
C1 H1 0.9500 . ?
C1 C2 1.336(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.394(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.366(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.398(7) . ?
C5 C6 1.471(7) . ?
C6 C7 1.436(7) . ?
C6 C15 1.370(7) . ?
C7 C8 1.426(7) . ?
C7 C12 1.431(7) . ?
C8 C9 1.367(7) . ?
C8 B1 1.594(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.399(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.363(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.403(7) . ?
C12 C13 1.463(7) . ?
C13 C14 1.402(7) . ?
C13 C19 1.461(8) . ?
C14 C15 1.427(8) . ?
C14 C16 1.437(7) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.360(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.407(8) . ?
C18 C19 1.422(7) . ?
C18 C20 1.424(8) . ?
C19 C23 1.438(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.341(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.423(8) . ?
C22 C23 1.418(7) . ?
C22 C31 1.419(8) . ?
C23 C24 1.462(7) . ?
C24 C25 1.420(7) . ?
C24 C29 1.391(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.366(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.382(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.372(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.421(8) . ?
C29 C30 1.436(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.351(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.415(7) . ?
C32 C37 1.382(7) . ?
C32 B1 1.618(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.370(8) . ?
C34 H34 0.9500 . ?
C34 C35 1.399(9) . ?
C35 H35 0.9500 . ?
C35 C36 1.354(8) . ?
C36 H36 0.9500 . ?
C36 C37 1.394(7) . ?
C37 H37 0.9500 . ?
C38 C39 1.425(8) . ?
C38 C43 1.386(8) . ?
C38 B1 1.622(8) . ?
C39 H39 0.9500 . ?
C39 C40 1.397(9) . ?
C40 H40 0.9500 . ?
C40 C41 1.373(10) . ?
C41 H41 0.9500 . ?
C41 C42 1.345(9) . ?
C42 H42 0.9500 . ?
C42 C43 1.400(8) . ?
C43 H43 0.9500 . ?
N2 C44 1.361(6) . ?
N2 C48 1.350(6) . ?
N2 B2 1.624(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.364(7) . ?
C45 H45 0.9500 . ?
C45 C46 1.380(8) . ?
C46 H46 0.9500 . ?
C46 C47 1.366(7) . ?
C47 H47 0.9500 . ?
C47 C48 1.404(6) . ?
C48 C49 1.483(7) . ?
C49 C50 1.336(7) . ?
C49 C54 1.459(6) . ?
C50 H50 0.9500 . ?
C50 C51 1.435(7) . ?
C51 C52 1.412(7) . ?
C51 C59 1.405(7) . ?
C52 C53 1.451(7) . ?
C52 C62 1.457(7) . ?
C53 C54 1.443(7) . ?
C53 C58 1.421(6) . ?
C54 C55 1.408(7) . ?
C55 C56 1.387(6) . ?
C55 B2 1.617(8) . ?
C56 H56 0.9500 . ?
C56 C57 1.411(7) . ?
C57 H57 0.9500 . ?
C57 C58 1.342(7) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C59 C60 1.364(7) . ?
C60 H60 0.9500 . ?
C60 C61 1.424(7) . ?
C61 C62 1.423(7) . ?
C61 C66 1.426(8) . ?
C62 C63 1.442(7) . ?
C63 C64 1.421(7) . ?
C63 C70 1.443(7) . ?
C64 C65 1.414(8) . ?
C64 C67 1.415(8) . ?
C65 H65 0.9500 . ?
C65 C66 1.358(8) . ?
C66 H66 0.9500 . ?
C67 H67 0.9500 . ?
C67 C68 1.337(8) . ?
C68 H68 0.9500 . ?
C68 C69 1.444(8) . ?
C69 C70 1.416(7) . ?
C69 C74 1.400(8) . ?
C70 C71 1.425(7) . ?
C71 H71 0.9500 . ?
C71 C72 1.367(7) . ?
C72 H72 0.9500 . ?
C72 C73 1.402(7) . ?
C73 H73 0.9500 . ?
C73 C74 1.374(8) . ?
C74 H74 0.9500 . ?
C75 C76 1.395(7) . ?
C75 C80 1.393(7) . ?
C75 B2 1.623(8) . ?
C76 H76 0.9500 . ?
C76 C77 1.406(7) . ?
C77 H77 0.9500 . ?
C77 C78 1.377(8) . ?
C78 H78 0.9500 . ?
C78 C79 1.375(8) . ?
C79 H79 0.9500 . ?
C79 C80 1.388(7) . ?
C80 H80 0.9500 . ?
C81 C82 1.410(7) . ?
C81 C86 1.385(7) . ?
C81 B2 1.647(8) . ?
C82 H82 0.9500 . ?
C82 C83 1.389(7) . ?
C83 H83 0.9500 . ?
C83 C84 1.359(7) . ?
C84 H84 0.9500 . ?
C84 C85 1.374(8) . ?
C85 H85 0.9500 . ?
C85 C86 1.380(8) . ?
C86 H86 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
N1 C1 C2 C3 -0.5(9) . . . . ?
N1 C5 C6 C7 -18.7(7) . . . . ?
N1 C5 C6 C15 164.5(5) . . . . ?
C1 N1 C5 C4 1.3(7) . . . . ?
C1 N1 C5 C6 176.5(5) . . . . ?
C1 N1 B1 C8 -152.2(5) . . . . ?
C1 N1 B1 C32 -30.7(7) . . . . ?
C1 N1 B1 C38 91.3(5) . . . . ?
C1 C2 C3 C4 0.1(9) . . . . ?
C2 C3 C4 C5 1.0(9) . . . . ?
C3 C4 C5 N1 -1.7(8) . . . . ?
C3 C4 C5 C6 -176.9(5) . . . . ?
C4 C5 C6 C7 156.4(5) . . . . ?
C4 C5 C6 C15 -20.4(8) . . . . ?
C5 N1 C1 C2 -0.2(8) . . . . ?
C5 N1 B1 C8 33.5(6) . . . . ?
C5 N1 B1 C32 155.0(5) . . . . ?
C5 N1 B1 C38 -83.0(6) . . . . ?
C5 C6 C7 C8 16.6(7) . . . . ?
C5 C6 C7 C12 -165.9(5) . . . . ?
C5 C6 C15 C14 169.2(5) . . . . ?
C6 C7 C8 C9 -178.7(4) . . . . ?
C6 C7 C8 B1 13.2(7) . . . . ?
C6 C7 C12 C11 -175.8(4) . . . . ?
C6 C7 C12 C13 -1.3(7) . . . . ?
C7 C6 C15 C14 -7.7(8) . . . . ?
C7 C8 C9 C10 -5.8(8) . . . . ?
C7 C8 B1 N1 -35.4(6) . . . . ?
C7 C8 B1 C32 -152.0(4) . . . . ?
C7 C8 B1 C38 76.5(6) . . . . ?
C7 C12 C13 C14 -11.7(7) . . . . ?
C7 C12 C13 C19 177.2(5) . . . . ?
C8 C7 C12 C11 1.7(7) . . . . ?
C8 C7 C12 C13 176.2(4) . . . . ?
C8 C9 C10 C11 2.3(8) . . . . ?
C9 C8 B1 N1 156.9(4) . . . . ?
C9 C8 B1 C32 40.4(7) . . . . ?
C9 C8 B1 C38 -91.1(6) . . . . ?
C9 C10 C11 C12 3.7(8) . . . . ?
C10 C11 C12 C7 -5.5(8) . . . . ?
C10 C11 C12 C13 -179.8(5) . . . . ?
C11 C12 C13 C14 162.5(5) . . . . ?
C11 C12 C13 C19 -8.7(8) . . . . ?
C12 C7 C8 C9 3.8(7) . . . . ?
C12 C7 C8 B1 -164.3(5) . . . . ?
C12 C13 C14 C15 15.2(7) . . . . ?
C12 C13 C14 C16 -164.3(5) . . . . ?
C12 C13 C19 C18 151.5(5) . . . . ?
C12 C13 C19 C23 -27.8(8) . . . . ?
C13 C14 C15 C6 -5.7(8) . . . . ?
C13 C14 C16 C17 7.0(8) . . . . ?
C13 C19 C23 C22 153.3(5) . . . . ?
C13 C19 C23 C24 -32.4(8) . . . . ?
C14 C13 C19 C18 -19.6(7) . . . . ?
C14 C13 C19 C23 161.1(5) . . . . ?
C14 C16 C17 C18 -8.6(8) . . . . ?
C15 C6 C7 C8 -166.6(5) . . . . ?
C15 C6 C7 C12 11.0(7) . . . . ?
C15 C14 C16 C17 -172.5(5) . . . . ?
C16 C14 C15 C6 173.8(5) . . . . ?
C16 C17 C18 C19 -4.5(9) . . . . ?
C16 C17 C18 C20 172.8(5) . . . . ?
C17 C18 C19 C13 18.5(7) . . . . ?
C17 C18 C19 C23 -162.2(5) . . . . ?
C17 C18 C20 C21 -178.3(6) . . . . ?
C18 C19 C23 C22 -26.0(7) . . . . ?
C18 C19 C23 C24 148.3(5) . . . . ?
C18 C20 C21 C22 -13.3(9) . . . . ?
C19 C13 C14 C15 -173.2(5) . . . . ?
C19 C13 C14 C16 7.3(8) . . . . ?
C19 C18 C20 C21 -0.9(8) . . . . ?
C19 C23 C24 C25 -11.9(8) . . . . ?
C19 C23 C24 C29 171.0(5) . . . . ?
C20 C18 C19 C13 -158.9(5) . . . . ?
C20 C18 C19 C23 20.5(7) . . . . ?
C20 C21 C22 C23 7.4(9) . . . . ?
C20 C21 C22 C31 -169.4(6) . . . . ?
C21 C22 C23 C19 12.4(8) . . . . ?
C21 C22 C23 C24 -162.4(5) . . . . ?
C21 C22 C31 C30 170.9(6) . . . . ?
C22 C23 C24 C25 162.5(5) . . . . ?
C22 C23 C24 C29 -14.6(7) . . . . ?
C23 C22 C31 C30 -5.8(9) . . . . ?
C23 C24 C25 C26 -179.4(5) . . . . ?
C23 C24 C29 C28 -177.4(5) . . . . ?
C23 C24 C29 C30 5.9(8) . . . . ?
C24 C25 C26 C27 -3.1(8) . . . . ?
C24 C29 C30 C31 3.4(8) . . . . ?
C25 C24 C29 C28 5.4(8) . . . . ?
C25 C24 C29 C30 -171.4(5) . . . . ?
C25 C26 C27 C28 5.2(9) . . . . ?
C26 C27 C28 C29 -2.0(9) . . . . ?
C27 C28 C29 C24 -3.4(9) . . . . ?
C27 C28 C29 C30 173.3(5) . . . . ?
C28 C29 C30 C31 -173.3(6) . . . . ?
C29 C24 C25 C26 -2.3(8) . . . . ?
C29 C30 C31 C22 -3.5(9) . . . . ?
C31 C22 C23 C19 -170.7(5) . . . . ?
C31 C22 C23 C24 14.4(8) . . . . ?
C32 C33 C34 C35 -0.3(10) . . . . ?
C33 C32 C37 C36 -4.5(8) . . . . ?
C33 C32 B1 N1 108.5(6) . . . . ?
C33 C32 B1 C8 -134.2(6) . . . . ?
C33 C32 B1 C38 -5.3(8) . . . . ?
C33 C34 C35 C36 -2.7(9) . . . . ?
C34 C35 C36 C37 1.9(9) . . . . ?
C35 C36 C37 C32 1.8(9) . . . . ?
C37 C32 C33 C34 3.7(9) . . . . ?
C37 C32 B1 N1 -67.8(6) . . . . ?
C37 C32 B1 C8 49.5(7) . . . . ?
C37 C32 B1 C38 178.4(5) . . . . ?
C38 C39 C40 C41 3.7(10) . . . . ?
C39 C38 C43 C42 -0.4(8) . . . . ?
C39 C38 B1 N1 133.1(5) . . . . ?
C39 C38 B1 C8 18.8(6) . . . . ?
C39 C38 B1 C32 -111.7(6) . . . . ?
C39 C40 C41 C42 -2.7(11) . . . . ?
C40 C41 C42 C43 0.2(10) . . . . ?
C41 C42 C43 C38 1.4(9) . . . . ?
C43 C38 C39 C40 -2.0(8) . . . . ?
C43 C38 B1 N1 -44.7(6) . . . . ?
C43 C38 B1 C8 -159.0(5) . . . . ?
C43 C38 B1 C32 70.6(7) . . . . ?
B1 N1 C1 C2 -174.5(5) . . . . ?
B1 N1 C5 C4 175.7(5) . . . . ?
B1 N1 C5 C6 -9.1(7) . . . . ?
B1 C8 C9 C10 162.1(5) . . . . ?
B1 C32 C33 C34 -172.7(5) . . . . ?
B1 C32 C37 C36 172.1(5) . . . . ?
B1 C38 C39 C40 -179.9(5) . . . . ?
B1 C38 C43 C42 177.5(5) . . . . ?
N2 C44 C45 C46 -1.0(9) . . . . ?
N2 C48 C49 C50 165.8(5) . . . . ?
N2 C48 C49 C54 -16.2(7) . . . . ?
C44 N2 C48 C47 1.8(7) . . . . ?
C44 N2 C48 C49 179.0(4) . . . . ?
C44 N2 B2 C55 -160.5(4) . . . . ?
C44 N2 B2 C75 -40.7(6) . . . . ?
C44 N2 B2 C81 80.7(5) . . . . ?
C44 C45 C46 C47 0.2(8) . . . . ?
C45 C46 C47 C48 1.5(8) . . . . ?
C46 C47 C48 N2 -2.5(8) . . . . ?
C46 C47 C48 C49 -179.7(5) . . . . ?
C47 C48 C49 C50 -17.1(7) . . . . ?
C47 C48 C49 C54 160.9(5) . . . . ?
C48 N2 C44 C45 0.0(8) . . . . ?
C48 N2 B2 C55 24.7(6) . . . . ?
C48 N2 B2 C75 144.5(5) . . . . ?
C48 N2 B2 C81 -94.1(5) . . . . ?
C48 C49 C50 C51 170.0(5) . . . . ?
C48 C49 C54 C53 -167.4(4) . . . . ?
C48 C49 C54 C55 16.1(7) . . . . ?
C49 C50 C51 C52 -7.3(8) . . . . ?
C49 C50 C51 C59 172.2(5) . . . . ?
C49 C54 C55 C56 178.4(4) . . . . ?
C49 C54 C55 B2 6.1(7) . . . . ?
C50 C49 C54 C53 10.7(7) . . . . ?
C50 C49 C54 C55 -165.8(5) . . . . ?
C50 C51 C52 C53 18.9(7) . . . . ?
C50 C51 C52 C62 -167.3(4) . . . . ?
C50 C51 C59 C60 -177.5(5) . . . . ?
C51 C52 C53 C54 -16.0(7) . . . . ?
C51 C52 C53 C58 159.8(5) . . . . ?
C51 C52 C62 C61 -21.6(7) . . . . ?
C51 C52 C62 C63 156.5(5) . . . . ?
C51 C59 C60 C61 -8.2(8) . . . . ?
C52 C51 C59 C60 2.0(8) . . . . ?
C52 C53 C54 C49 1.4(7) . . . . ?
C52 C53 C54 C55 177.8(4) . . . . ?
C52 C53 C58 C57 -179.2(5) . . . . ?
C52 C62 C63 C64 161.6(5) . . . . ?
C52 C62 C63 C70 -23.2(8) . . . . ?
C53 C52 C62 C61 151.7(5) . . . . ?
C53 C52 C62 C63 -30.2(8) . . . . ?
C53 C54 C55 C56 2.0(7) . . . . ?
C53 C54 C55 B2 -170.3(4) . . . . ?
C54 C49 C50 C51 -8.0(8) . . . . ?
C54 C53 C58 C57 -3.3(7) . . . . ?
C54 C55 C56 C57 -4.5(7) . . . . ?
C54 C55 B2 N2 -24.4(6) . . . . ?
C54 C55 B2 C75 -141.9(4) . . . . ?
C54 C55 B2 C81 90.9(5) . . . . ?
C55 C56 C57 C58 3.1(8) . . . . ?
C56 C55 B2 N2 163.5(4) . . . . ?
C56 C55 B2 C75 46.0(6) . . . . ?
C56 C55 B2 C81 -81.2(5) . . . . ?
C56 C57 C58 C53 1.0(8) . . . . ?
C58 C53 C54 C49 -174.7(4) . . . . ?
C58 C53 C54 C55 1.7(7) . . . . ?
C59 C51 C52 C53 -160.6(5) . . . . ?
C59 C51 C52 C62 13.2(7) . . . . ?
C59 C60 C61 C62 -1.3(8) . . . . ?
C59 C60 C61 C66 -178.7(5) . . . . ?
C60 C61 C62 C52 16.2(7) . . . . ?
C60 C61 C62 C63 -162.1(5) . . . . ?
C60 C61 C66 C65 176.5(5) . . . . ?
C61 C62 C63 C64 -20.4(7) . . . . ?
C61 C62 C63 C70 154.8(5) . . . . ?
C62 C52 C53 C54 170.7(5) . . . . ?
C62 C52 C53 C58 -13.5(7) . . . . ?
C62 C61 C66 C65 -0.9(8) . . . . ?
C62 C63 C64 C65 11.9(8) . . . . ?
C62 C63 C64 C67 -171.6(5) . . . . ?
C62 C63 C70 C69 168.4(5) . . . . ?
C62 C63 C70 C71 -14.8(8) . . . . ?
C63 C64 C65 C66 2.8(8) . . . . ?
C63 C64 C67 C68 -1.9(8) . . . . ?
C63 C70 C71 C72 178.4(5) . . . . ?
C64 C63 C70 C69 -16.4(7) . . . . ?
C64 C63 C70 C71 160.4(5) . . . . ?
C64 C65 C66 C61 -8.4(8) . . . . ?
C64 C67 C68 C69 -5.8(8) . . . . ?
C65 C64 C67 C68 174.6(5) . . . . ?
C66 C61 C62 C52 -166.5(5) . . . . ?
C66 C61 C62 C63 15.3(7) . . . . ?
C67 C64 C65 C66 -173.7(5) . . . . ?
C67 C68 C69 C70 2.0(8) . . . . ?
C67 C68 C69 C74 -172.9(5) . . . . ?
C68 C69 C70 C63 9.3(8) . . . . ?
C68 C69 C70 C71 -167.7(5) . . . . ?
C68 C69 C74 C73 170.7(5) . . . . ?
C69 C70 C71 C72 -4.8(8) . . . . ?
C70 C63 C64 C65 -163.7(5) . . . . ?
C70 C63 C64 C67 12.8(7) . . . . ?
C70 C69 C74 C73 -4.1(9) . . . . ?
C70 C71 C72 C73 -1.2(8) . . . . ?
C71 C72 C73 C74 4.6(9) . . . . ?
C72 C73 C74 C69 -2.0(9) . . . . ?
C74 C69 C70 C63 -175.7(5) . . . . ?
C74 C69 C70 C71 7.3(8) . . . . ?
C75 C76 C77 C78 2.1(8) . . . . ?
C76 C75 C80 C79 -0.2(7) . . . . ?
C76 C75 B2 N2 116.3(5) . . . . ?
C76 C75 B2 C55 -126.0(5) . . . . ?
C76 C75 B2 C81 -0.1(7) . . . . ?
C76 C77 C78 C79 -2.0(8) . . . . ?
C77 C78 C79 C80 0.8(8) . . . . ?
C78 C79 C80 C75 0.3(8) . . . . ?
C80 C75 C76 C77 -0.9(7) . . . . ?
C80 C75 B2 N2 -62.3(6) . . . . ?
C80 C75 B2 C55 55.4(6) . . . . ?
C80 C75 B2 C81 -178.7(4) . . . . ?
C81 C82 C83 C84 0.1(8) . . . . ?
C82 C81 C86 C85 0.9(9) . . . . ?
C82 C81 B2 N2 -12.9(7) . . . . ?
C82 C81 B2 C55 -129.5(5) . . . . ?
C82 C81 B2 C75 104.5(6) . . . . ?
C82 C83 C84 C85 -0.2(9) . . . . ?
C83 C84 C85 C86 0.7(10) . . . . ?
C84 C85 C86 C81 -1.1(11) . . . . ?
C86 C81 C82 C83 -0.4(8) . . . . ?
C86 C81 B2 N2 166.7(5) . . . . ?
C86 C81 B2 C55 50.1(7) . . . . ?
C86 C81 B2 C75 -75.8(6) . . . . ?
B2 N2 C44 C45 -175.0(5) . . . . ?
B2 N2 C48 C47 176.5(4) . . . . ?
B2 N2 C48 C49 -6.3(7) . . . . ?
B2 C55 C56 C57 167.9(4) . . . . ?
B2 C75 C76 C77 -179.6(4) . . . . ?
B2 C75 C80 C79 178.6(5) . . . . ?
B2 C81 C82 C83 179.2(5) . . . . ?
B2 C81 C86 C85 -178.7(6) . . . . ?
