#------------------------------------------------------------------------------
#$Date: 2022-07-23 01:21:04 +0300 (Sat, 23 Jul 2022) $
#$Revision: 276795 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/03/7130374.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_7130374
loop_
_publ_author_name
'Chan, Chin-Yiu'
'Suresh, Subeesh Madayanad'
'Lee, Yi-Ting'
'Tsuchiya, Youichi'
'Matulaitis, Tomas'
'Hall, David'
'Slawin, Alexandra'
'Warriner, Stuart'
'Beljonne, David'
'Olivier, Yoann'
'Adachi, Chihaya'
'Zysman-Colman, Eli'
_publ_section_title
;
 Two Boron Atoms versus One: High-performance Deep-blue Multi-resonance
 Thermally Activated Delayed Fluorescence Emitters
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC03347J
_journal_year                    2022
_chemical_formula_moiety         'C41 H31 B2 N O2'
_chemical_formula_sum            'C41 H31 B2 N O2'
_chemical_formula_weight         591.32
_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
_atom_sites_solution_secondary   difmap
_audit_creation_date             2021-02-19
_audit_creation_method           'by CrystalStructure 4.3'
_audit_update_record
;
2022-05-06 deposited with the CCDC.	2022-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.118(2)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   12.6152(10)
_cell_length_b                   17.6943(14)
_cell_length_c                   13.8941(10)
_cell_measurement_reflns_used    7631
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.60
_cell_volume                     3101.4(4)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b45'
_computing_data_collection       'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b45'
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2018/2 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_unetI/netI     0.0132
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            35988
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.363
_diffrn_reflns_theta_min         1.614
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1240.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.22
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     420
_refine_ls_number_reflns         5657
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0755P)²+0.5197P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1251
_refine_ls_wR_factor_ref         0.1305
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4818
_reflns_number_total             5657
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d2cc03347j3.cif
_cod_data_source_block           2B-DTACrs
_cod_database_code               7130374
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+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
O15 O 0.56222(7) 0.57507(5) 0.34486(8) 0.0453(3) Uani 1 1 d . . . . .
O19 O 0.77895(7) 0.36837(5) 0.40795(7) 0.0429(2) Uani 1 1 d . . . . .
N1 N 0.39968(9) 0.33336(6) 0.40308(9) 0.0412(3) Uani 1 1 d . . . . .
C1 C 0.48876(10) 0.37943(8) 0.39578(10) 0.0379(3) Uani 1 1 d . . . . .
C2 C 0.30258(10) 0.35548(8) 0.35809(11) 0.0407(3) Uani 1 1 d . . . . .
C3 C 0.23517(11) 0.29892(9) 0.32298(12) 0.0483(4) Uani 1 1 d . . . . .
H3 H 0.255158 0.247357 0.328785 0.058 Uiso 1 1 calc R U . . .
C4 C 0.14022(11) 0.31742(9) 0.28014(12) 0.0499(4) Uani 1 1 d . . . . .
H4 H 0.095347 0.278210 0.257231 0.060 Uiso 1 1 calc R U . . .
C5 C 0.10835(11) 0.39254(9) 0.26958(12) 0.0476(4) Uani 1 1 d . . . . .
C6 C 0.17888(11) 0.44776(9) 0.29880(11) 0.0452(3) Uani 1 1 d . . . . .
H6 H 0.159619 0.499122 0.289244 0.054 Uiso 1 1 calc R U . . .
C7 C 0.27806(10) 0.43225(8) 0.34211(10) 0.0408(3) Uani 1 1 d . . . . .
C8 C 0.47520(10) 0.45640(8) 0.37395(10) 0.0385(3) Uani 1 1 d . . . . .
C9 C 0.36715(11) 0.57820(8) 0.34560(10) 0.0396(3) Uani 1 1 d . . . . .
C10 C 0.27935(11) 0.62760(8) 0.34075(10) 0.0422(3) Uani 1 1 d . . . . .
H10 H 0.210421 0.606818 0.348267 0.051 Uiso 1 1 calc R U . . .
C11 C 0.28832(12) 0.70451(8) 0.32565(10) 0.0433(3) Uani 1 1 d . . . . .
C12 C 0.38975(12) 0.73458(8) 0.31342(11) 0.0462(4) Uani 1 1 d . . . . .
H12 H 0.397461 0.787030 0.300642 0.055 Uiso 1 1 calc R U . . .
C13 C 0.47876(12) 0.68987(8) 0.31946(11) 0.0455(3) Uani 1 1 d . . . . .
H13 H 0.547359 0.711169 0.311872 0.055 Uiso 1 1 calc R U . . .
C14 C 0.46659(11) 0.61321(8) 0.33682(10) 0.0401(3) Uani 1 1 d . . . . .
C16 C 0.56790(10) 0.49987(8) 0.36445(10) 0.0383(3) Uani 1 1 d . . . . .
C17 C 0.67122(10) 0.47166(8) 0.37242(10) 0.0390(3) Uani 1 1 d . . . . .
C18 C 0.67781(10) 0.39552(8) 0.39731(10) 0.0378(3) Uani 1 1 d . . . . .
C20 C 0.79998(11) 0.29250(8) 0.42208(10) 0.0396(3) Uani 1 1 d . . . . .
C21 C 0.90775(11) 0.27593(9) 0.42746(11) 0.0456(3) Uani 1 1 d . . . . .
H21 H 0.958932 0.315251 0.424643 0.055 Uiso 1 1 calc R U . . .
C22 C 0.93902(12) 0.20189(10) 0.43689(11) 0.0505(4) Uani 1 1 d . . . . .
H22 H 1.012354 0.190377 0.442148 0.061 Uiso 1 1 calc R U . . .
C23 C 0.86494(13) 0.14328(9) 0.43889(11) 0.0503(4) Uani 1 1 d . . . . .
C24 C 0.75850(12) 0.16201(8) 0.43483(11) 0.0465(4) Uani 1 1 d . . . . .
H24 H 0.707893 0.122269 0.436272 0.056 Uiso 1 1 calc R U . . .
C25 C 0.72133(11) 0.23686(8) 0.42868(10) 0.0405(3) Uani 1 1 d . . . . .
C26 C 0.59033(10) 0.34723(8) 0.40983(10) 0.0377(3) Uani 1 1 d . . . . .
C27 C 0.50157(11) 0.22281(8) 0.45972(10) 0.0403(3) Uani 1 1 d . . . . .
C28 C 0.49857(12) 0.15327(8) 0.50880(11) 0.0452(3) Uani 1 1 d . . . . .
H28 H 0.562010 0.124473 0.512353 0.054 Uiso 1 1 calc R U . . .
C29 C 0.40863(13) 0.12441(9) 0.55216(11) 0.0496(4) Uani 1 1 d . . . . .
C30 C 0.31764(13) 0.16900(9) 0.55005(12) 0.0536(4) Uani 1 1 d . . . . .
H30 H 0.255770 0.151980 0.582334 0.064 Uiso 1 1 calc R U . . .
C31 C 0.31526(12) 0.23710(9) 0.50232(12) 0.0510(4) Uani 1 1 d . . . . .
H31 H 0.252429 0.266698 0.502529 0.061 Uiso 1 1 calc R U . . .
C32 C 0.40550(11) 0.26297(8) 0.45328(11) 0.0417(3) Uani 1 1 d . . . . .
C33 C 0.00203(13) 0.41137(10) 0.22599(15) 0.0634(5) Uani 1 1 d . . . . .
H33A H -0.003496 0.466152 0.216900 0.076 Uiso 1 1 calc R U . . .
H33B H -0.054451 0.394226 0.269110 0.076 Uiso 1 1 calc R U . . .
H33C H -0.005063 0.385968 0.163631 0.076 Uiso 1 1 calc R U . . .
C34 C 0.19217(13) 0.75505(9) 0.32158(12) 0.0522(4) Uani 1 1 d . . . . .
H34A H 0.156244 0.754409 0.384041 0.063 Uiso 1 1 calc R U . . .
H34B H 0.143548 0.736783 0.271635 0.063 Uiso 1 1 calc R U . . .
H34C H 0.214228 0.806791 0.306401 0.063 Uiso 1 1 calc R U . . .
C35 C 0.76574(11) 0.52007(8) 0.35422(12) 0.0455(4) Uani 1 1 d . . . . .
C36 C 0.78250(13) 0.55249(10) 0.26353(15) 0.0646(5) Uani 1 1 d . . . . .
C37 C 0.87043(18) 0.59929(13) 0.2524(3) 0.1068(10) Uani 1 1 d . . . . .
H37 H 0.881946 0.622966 0.191982 0.128 Uiso 1 1 calc R U . . .
C38 C 0.94050(19) 0.61227(13) 0.3254(4) 0.1315(15) Uani 1 1 d . . . . .
H38 H 0.999437 0.644758 0.315522 0.158 Uiso 1 1 calc R U . . .
C39 C 0.92577(18) 0.57833(14) 0.4132(3) 0.1096(11) Uani 1 1 d . . . . .
H39 H 0.975454 0.586175 0.463714 0.132 Uiso 1 1 calc R U . . .
C40 C 0.83831(13) 0.53266(11) 0.42788(16) 0.0683(5) Uani 1 1 d . . . . .
H40 H 0.827741 0.509669 0.488899 0.082 Uiso 1 1 calc R U . . .
C41 C 0.71179(19) 0.53718(16) 0.17929(16) 0.0938(8) Uani 1 1 d . . . . .
H41A H 0.650735 0.571382 0.181313 0.113 Uiso 1 1 calc R U . . .
H41B H 0.687034 0.484721 0.181809 0.113 Uiso 1 1 calc R U . . .
H41C H 0.751249 0.545398 0.119511 0.113 Uiso 1 1 calc R U . . .
C42 C 0.89907(16) 0.06213(11) 0.44789(16) 0.0712(5) Uani 1 1 d . . . . .
H42A H 0.855055 0.030533 0.405875 0.085 Uiso 1 1 calc R U . . .
H42B H 0.890841 0.045579 0.514771 0.085 Uiso 1 1 calc R U . . .
H42C H 0.973547 0.057414 0.428900 0.085 Uiso 1 1 calc R U . . .
C43 C 0.40949(16) 0.04871(10) 0.60227(15) 0.0689(5) Uani 1 1 d . . . . .
H43A H 0.469407 0.046527 0.647180 0.083 Uiso 1 1 calc R U . . .
H43B H 0.416498 0.008381 0.554350 0.083 Uiso 1 1 calc R U . . .
H43C H 0.343105 0.042070 0.637792 0.083 Uiso 1 1 calc R U . . .
B8 B 0.36677(12) 0.49145(9) 0.35785(12) 0.0389(3) Uani 1 1 d . . . . .
B26 B 0.60476(12) 0.26418(9) 0.43016(11) 0.0398(4) 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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
B B 0.0013 0.0007
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(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
C16 O15 C14 122.53(10) . . ?
C18 O19 C20 122.26(11) . . ?
C1 N1 C2 119.95(11) . . ?
C1 N1 C32 120.34(11) . . ?
C2 N1 C32 119.69(11) . . ?
N1 C1 C8 119.02(12) . . ?
N1 C1 C26 119.01(12) . . ?
C8 C1 C26 121.96(12) . . ?
C3 C2 C7 120.04(13) . . ?
C3 C2 N1 118.44(13) . . ?
C7 C2 N1 121.34(12) . . ?
C4 C3 C2 120.54(14) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 121.48(14) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C6 C5 C4 117.20(13) . . ?
C6 C5 C33 122.24(14) . . ?
C4 C5 C33 120.55(14) . . ?
C5 C6 C7 123.80(14) . . ?
C5 C6 H6 118.1 . . ?
C7 C6 H6 118.1 . . ?
C2 C7 C6 116.58(13) . . ?
C2 C7 B8 118.11(12) . . ?
C6 C7 B8 124.57(13) . . ?
C1 C8 C16 116.71(12) . . ?
C1 C8 B8 122.47(12) . . ?
C16 C8 B8 120.79(12) . . ?
C14 C9 C10 115.05(13) . . ?
C14 C9 B8 116.80(12) . . ?
C10 C9 B8 128.15(12) . . ?
C11 C10 C9 123.52(13) . . ?
C11 C10 H10 118.2 . . ?
C9 C10 H10 118.2 . . ?
C10 C11 C12 117.97(13) . . ?
C10 C11 C34 121.58(14) . . ?
C12 C11 C34 120.45(13) . . ?
C13 C12 C11 121.43(13) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C12 C13 C14 118.85(14) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
O15 C14 C13 113.17(12) . . ?
O15 C14 C9 123.74(12) . . ?
C13 C14 C9 123.09(13) . . ?
O15 C16 C17 114.42(11) . . ?
O15 C16 C8 120.70(12) . . ?
C17 C16 C8 124.87(12) . . ?
C18 C17 C16 114.80(12) . . ?
C18 C17 C35 123.41(12) . . ?
C16 C17 C35 121.78(12) . . ?
O19 C18 C17 114.87(11) . . ?
O19 C18 C26 120.27(12) . . ?
C17 C18 C26 124.86(12) . . ?
O19 C20 C21 113.51(13) . . ?
O19 C20 C25 123.78(12) . . ?
C21 C20 C25 122.69(13) . . ?
C22 C21 C20 119.06(15) . . ?
C22 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
C21 C22 C23 121.19(14) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C24 C23 C22 118.08(14) . . ?
C24 C23 C42 120.62(16) . . ?
C22 C23 C42 121.27(15) . . ?
C23 C24 C25 123.42(15) . . ?
C23 C24 H24 118.3 . . ?
C25 C24 H24 118.3 . . ?
C20 C25 C24 115.42(13) . . ?
C20 C25 B26 117.02(12) . . ?
C24 C25 B26 127.54(14) . . ?
C18 C26 C1 116.66(12) . . ?
C18 C26 B26 121.39(12) . . ?
C1 C26 B26 121.81(12) . . ?
C28 C27 C32 116.63(13) . . ?
C28 C27 B26 124.39(13) . . ?
C32 C27 B26 117.92(12) . . ?
C29 C28 C27 123.83(14) . . ?
C29 C28 H28 118.1 . . ?
C27 C28 H28 118.1 . . ?
C28 C29 C30 117.26(14) . . ?
C28 C29 C43 121.56(15) . . ?
C30 C29 C43 121.15(15) . . ?
C31 C30 C29 121.56(14) . . ?
C31 C30 H30 119.2 . . ?
C29 C30 H30 119.2 . . ?
C30 C31 C32 120.16(14) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C31 C32 C27 120.21(13) . . ?
C31 C32 N1 118.68(13) . . ?
C27 C32 N1 120.95(12) . . ?
C5 C33 H33A 109.5 . . ?
C5 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C5 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C11 C34 H34A 109.5 . . ?
C11 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C11 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C40 C35 C36 119.76(16) . . ?
C40 C35 C17 119.55(15) . . ?
C36 C35 C17 120.68(14) . . ?
C37 C36 C35 117.7(2) . . ?
C37 C36 C41 119.7(2) . . ?
C35 C36 C41 122.62(16) . . ?
C38 C37 C36 122.2(3) . . ?
C38 C37 H37 118.9 . . ?
C36 C37 H37 118.9 . . ?
C37 C38 C39 119.9(2) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C38 C39 C40 119.7(3) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 H39 120.1 . . ?
C39 C40 C35 120.6(2) . . ?
C39 C40 H40 119.7 . . ?
C35 C40 H40 119.7 . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C23 C42 H42A 109.5 . . ?
C23 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C23 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C29 C43 H43A 109.5 . . ?
C29 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C29 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C8 B8 C9 114.79(12) . . ?
C8 B8 C7 113.28(12) . . ?
C9 B8 C7 131.25(12) . . ?
C26 B26 C27 114.14(12) . . ?
C26 B26 C25 114.60(13) . . ?
C27 B26 C25 130.88(13) . . ?
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
O15 C16 1.3600(17) . ?
O15 C14 1.3866(16) . ?
O19 C18 1.3710(16) . ?
O19 C20 1.3825(17) . ?
N1 C1 1.3921(17) . ?
N1 C2 1.4287(18) . ?
N1 C32 1.4293(18) . ?
C1 C8 1.4057(19) . ?
C1 C26 1.4155(18) . ?
C2 C3 1.400(2) . ?
C2 C7 1.411(2) . ?
C3 C4 1.376(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.396(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.382(2) . ?
C5 C33 1.508(2) . ?
C6 C7 1.4142(19) . ?
C6 H6 0.9500 . ?
C7 B8 1.548(2) . ?
C8 C16 1.4062(19) . ?
C8 B8 1.518(2) . ?
C9 C14 1.4045(19) . ?
C9 C10 1.4125(19) . ?
C9 B8 1.544(2) . ?
C10 C11 1.382(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.396(2) . ?
C11 C34 1.508(2) . ?
C12 C13 1.376(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.386(2) . ?
C13 H13 0.9500 . ?
C16 C17 1.4000(18) . ?
C17 C18 1.3933(19) . ?
C17 C35 1.4903(19) . ?
C18 C26 1.4068(19) . ?
C20 C21 1.3927(19) . ?
C20 C25 1.401(2) . ?
C21 C22 1.374(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.396(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.384(2) . ?
C23 C42 1.504(2) . ?
C24 C25 1.408(2) . ?
C24 H24 0.9500 . ?
C25 B26 1.548(2) . ?
C26 B26 1.507(2) . ?
C27 C28 1.407(2) . ?
C27 C32 1.4076(19) . ?
C27 B26 1.550(2) . ?
C28 C29 1.383(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.393(2) . ?
C29 C43 1.510(2) . ?
C30 C31 1.376(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.405(2) . ?
C31 H31 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C40 1.390(2) . ?
C35 C36 1.401(2) . ?
C36 C37 1.393(3) . ?
C36 C41 1.495(3) . ?
C37 C38 1.363(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.373(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.383(3) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
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
C2 N1 C1 C8 21.3(2) . . . . ?
C32 N1 C1 C8 -160.33(13) . . . . ?
C2 N1 C1 C26 -158.20(13) . . . . ?
C32 N1 C1 C26 20.1(2) . . . . ?
C1 N1 C2 C3 147.84(14) . . . . ?
C32 N1 C2 C3 -30.5(2) . . . . ?
C1 N1 C2 C7 -27.2(2) . . . . ?
C32 N1 C2 C7 154.44(13) . . . . ?
C7 C2 C3 C4 -5.7(2) . . . . ?
N1 C2 C3 C4 179.21(14) . . . . ?
C2 C3 C4 C5 0.5(2) . . . . ?
C3 C4 C5 C6 3.7(2) . . . . ?
C3 C4 C5 C33 -177.55(16) . . . . ?
C4 C5 C6 C7 -2.9(2) . . . . ?
C33 C5 C6 C7 178.37(16) . . . . ?
C3 C2 C7 C6 6.3(2) . . . . ?
N1 C2 C7 C6 -178.77(13) . . . . ?
C3 C2 C7 B8 -164.34(14) . . . . ?
N1 C2 C7 B8 10.6(2) . . . . ?
C5 C6 C7 C2 -2.0(2) . . . . ?
C5 C6 C7 B8 167.92(15) . . . . ?
N1 C1 C8 C16 -178.07(12) . . . . ?
C26 C1 C8 C16 1.4(2) . . . . ?
N1 C1 C8 B8 -0.1(2) . . . . ?
C26 C1 C8 B8 179.44(13) . . . . ?
C14 C9 C10 C11 1.9(2) . . . . ?
B8 C9 C10 C11 -177.23(14) . . . . ?
C9 C10 C11 C12 0.8(2) . . . . ?
C9 C10 C11 C34 -179.66(13) . . . . ?
C10 C11 C12 C13 -2.3(2) . . . . ?
C34 C11 C12 C13 178.21(13) . . . . ?
C11 C12 C13 C14 0.9(2) . . . . ?
C16 O15 C14 C13 178.18(13) . . . . ?
C16 O15 C14 C9 -1.6(2) . . . . ?
C12 C13 C14 O15 -177.71(13) . . . . ?
C12 C13 C14 C9 2.1(2) . . . . ?
C10 C9 C14 O15 176.43(12) . . . . ?
B8 C9 C14 O15 -4.4(2) . . . . ?
C10 C9 C14 C13 -3.3(2) . . . . ?
B8 C9 C14 C13 175.86(14) . . . . ?
C14 O15 C16 C17 -178.36(12) . . . . ?
C14 O15 C16 C8 2.4(2) . . . . ?
C1 C8 C16 O15 -178.99(13) . . . . ?
B8 C8 C16 O15 3.0(2) . . . . ?
C1 C8 C16 C17 1.9(2) . . . . ?
B8 C8 C16 C17 -176.15(13) . . . . ?
O15 C16 C17 C18 176.89(12) . . . . ?
C8 C16 C17 C18 -3.9(2) . . . . ?
O15 C16 C17 C35 -3.8(2) . . . . ?
C8 C16 C17 C35 175.35(14) . . . . ?
C20 O19 C18 C17 -172.78(12) . . . . ?
C20 O19 C18 C26 6.20(19) . . . . ?
C16 C17 C18 O19 -178.14(12) . . . . ?
C35 C17 C18 O19 2.6(2) . . . . ?
C16 C17 C18 C26 2.9(2) . . . . ?
C35 C17 C18 C26 -176.35(14) . . . . ?
C18 O19 C20 C21 177.62(12) . . . . ?
C18 O19 C20 C25 -1.2(2) . . . . ?
O19 C20 C21 C22 -176.98(13) . . . . ?
C25 C20 C21 C22 1.9(2) . . . . ?
C20 C21 C22 C23 1.5(2) . . . . ?
C21 C22 C23 C24 -2.5(2) . . . . ?
C21 C22 C23 C42 179.18(16) . . . . ?
C22 C23 C24 C25 0.1(2) . . . . ?
C42 C23 C24 C25 178.47(16) . . . . ?
O19 C20 C25 C24 174.75(13) . . . . ?
C21 C20 C25 C24 -4.0(2) . . . . ?
O19 C20 C25 B26 -6.3(2) . . . . ?
C21 C20 C25 B26 174.98(13) . . . . ?
C23 C24 C25 C20 3.0(2) . . . . ?
C23 C24 C25 B26 -175.85(14) . . . . ?
O19 C18 C26 C1 -178.86(12) . . . . ?
C17 C18 C26 C1 0.0(2) . . . . ?
O19 C18 C26 B26 -3.1(2) . . . . ?
C17 C18 C26 B26 175.76(14) . . . . ?
N1 C1 C26 C18 177.18(12) . . . . ?
C8 C1 C26 C18 -2.3(2) . . . . ?
N1 C1 C26 B26 1.5(2) . . . . ?
C8 C1 C26 B26 -178.05(13) . . . . ?
C32 C27 C28 C29 -1.9(2) . . . . ?
B26 C27 C28 C29 166.13(14) . . . . ?
C27 C28 C29 C30 -2.9(2) . . . . ?
C27 C28 C29 C43 178.81(16) . . . . ?
C28 C29 C30 C31 3.5(2) . . . . ?
C43 C29 C30 C31 -178.19(17) . . . . ?
C29 C30 C31 C32 0.7(3) . . . . ?
C30 C31 C32 C27 -5.7(2) . . . . ?
C30 C31 C32 N1 178.95(14) . . . . ?
C28 C27 C32 C31 6.1(2) . . . . ?
B26 C27 C32 C31 -162.69(14) . . . . ?
C28 C27 C32 N1 -178.61(13) . . . . ?
B26 C27 C32 N1 12.6(2) . . . . ?
C1 N1 C32 C31 147.55(14) . . . . ?
C2 N1 C32 C31 -34.1(2) . . . . ?
C1 N1 C32 C27 -27.8(2) . . . . ?
C2 N1 C32 C27 150.54(14) . . . . ?
C18 C17 C35 C40 -62.2(2) . . . . ?
C16 C17 C35 C40 118.52(16) . . . . ?
C18 C17 C35 C36 117.29(17) . . . . ?
C16 C17 C35 C36 -61.9(2) . . . . ?
C40 C35 C36 C37 -2.7(2) . . . . ?
C17 C35 C36 C37 177.77(16) . . . . ?
C40 C35 C36 C41 175.78(18) . . . . ?
C17 C35 C36 C41 -3.7(3) . . . . ?
C35 C36 C37 C38 1.8(3) . . . . ?
C41 C36 C37 C38 -176.7(2) . . . . ?
C36 C37 C38 C39 0.4(4) . . . . ?
C37 C38 C39 C40 -1.7(4) . . . . ?
C38 C39 C40 C35 0.7(3) . . . . ?
C36 C35 C40 C39 1.5(3) . . . . ?
C17 C35 C40 C39 -178.98(17) . . . . ?
C1 C8 B8 C9 173.67(13) . . . . ?
C16 C8 B8 C9 -8.4(2) . . . . ?
C1 C8 B8 C7 -14.7(2) . . . . ?
C16 C8 B8 C7 163.26(13) . . . . ?
C14 C9 B8 C8 8.84(19) . . . . ?
C10 C9 B8 C8 -172.07(13) . . . . ?
C14 C9 B8 C7 -160.96(15) . . . . ?
C10 C9 B8 C7 18.1(3) . . . . ?
C2 C7 B8 C8 9.09(19) . . . . ?
C6 C7 B8 C8 -160.71(14) . . . . ?
C2 C7 B8 C9 179.01(15) . . . . ?
C6 C7 B8 C9 9.2(3) . . . . ?
C18 C26 B26 C27 169.65(13) . . . . ?
C1 C26 B26 C27 -14.8(2) . . . . ?
C18 C26 B26 C25 -4.1(2) . . . . ?
C1 C26 B26 C25 171.44(12) . . . . ?
C28 C27 B26 C26 -160.27(14) . . . . ?
C32 C27 B26 C26 7.58(19) . . . . ?
C28 C27 B26 C25 12.2(2) . . . . ?
C32 C27 B26 C25 -179.96(14) . . . . ?
C20 C25 B26 C26 8.43(19) . . . . ?
C24 C25 B26 C26 -172.73(14) . . . . ?
C20 C25 B26 C27 -164.00(14) . . . . ?
C24 C25 B26 C27 14.8(3) . . . . ?
