#------------------------------------------------------------------------------
#$Date: 2023-01-06 11:34:43 +0200 (Fri, 06 Jan 2023) $
#$Revision: 280166 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/78/1567896.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_1567896
loop_
_publ_author_name
'Wu, Tien-Lin'
'Lei, Jian'
'Hsieh, Chia-Min'
'Chen, Yi-Kuan'
'Huang, Pei-Yun'
'Lai, Po-Ting'
'Chou, Tsu-Yu'
'Lin, Wei-Chen'
'Chen, Wei'
'Yu, Chi-Hua'
'Hsu, Liang-Yan'
'Lin, Hao-Wu'
'Cheng, Chien-Hong'
_publ_section_title
;
 Substituent engineering of the diboron molecular architecture for a
 nondoped and ultrathin emitting layer.
;
_journal_issue                   44
_journal_name_full               'Chemical science'
_journal_page_first              12996
_journal_page_last               13005
_journal_paper_doi               10.1039/d2sc04725j
_journal_volume                  13
_journal_year                    2022
_chemical_formula_sum            'C68 H72 B2 N2'
_chemical_formula_weight         938.89
_chemical_name_common            tBuCzDBA
_chemical_name_systematic
5,10-bis(4-(3,6-di-tert-butyl-9H-carbazol-9-yl)-2,6-dimethylphenyl)-5,10-diboranthrene
_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
_audit_block_doi                 10.5517/ccdc.csd.cc2d67sn
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2022-09-30 deposited with the CCDC.	2022-11-03 downloaded from the CCDC.
;
_cell_angle_alpha                85.521(2)
_cell_angle_beta                 89.469(2)
_cell_angle_gamma                89.876(2)
_cell_formula_units_Z            2
_cell_length_a                   9.5981(5)
_cell_length_b                   11.9160(5)
_cell_length_c                   25.0597(11)
_cell_measurement_reflns_used    5902
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.4017
_cell_measurement_theta_min      2.2801
_cell_volume                     2857.2(2)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            46194
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.432
_diffrn_reflns_theta_min         0.815
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_T_max  0.9485
_exptl_absorpt_correction_T_min  0.8865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.091
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Lump
_exptl_crystal_F_000             1008
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method Sublimation
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     745
_refine_ls_number_reflns         11610
_refine_ls_number_restraints     264
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1122
_refine_ls_R_factor_gt           0.0679
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0866P)²+1.2121P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1756
_refine_ls_wR_factor_ref         0.2002
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7168
_reflns_number_total             11610
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc04725j2.cif
_cod_data_source_block           171130lt_0m_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1567894--1567896.cif.
;
_cod_database_code               1567896
_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.
;
_shelxl_version_number           2014/6
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
B1 B 0.5612(4) 0.9691(3) 0.94769(13) 0.0582(9) Uani 1 1 d . . . . .
B2 B 0.0848(4) 0.5251(3) 0.04751(12) 0.0517(8) Uani 1 1 d . . . . .
C1 C 0.6245(3) 0.9419(2) 0.89138(11) 0.0547(8) Uani 1 1 d . . . . .
C2 C 0.5938(4) 0.8432(3) 0.86800(13) 0.0749(11) Uani 1 1 d . . . . .
C3 C 0.6474(4) 0.8253(3) 0.81732(12) 0.0673(10) Uani 1 1 d . . . . .
H3 H 0.6267 0.7574 0.8015 0.081 Uiso 1 1 calc R U . . .
C4 C 0.7290(3) 0.9043(2) 0.79048(10) 0.0427(6) Uani 1 1 d . . . . .
C5 C 0.7609(3) 1.0029(2) 0.81332(10) 0.0474(7) Uani 1 1 d . . . . .
H5 H 0.8187 1.0575 0.7945 0.057 Uiso 1 1 calc R U . . .
C6 C 0.7086(3) 1.0224(2) 0.86366(10) 0.0478(7) Uani 1 1 d . . . . .
C7 C 0.4978(7) 0.7556(4) 0.8964(2) 0.155(3) Uani 1 1 d . . . . .
H7A H 0.4013 0.7824 0.8942 0.233 Uiso 1 1 calc R U . . .
H7B H 0.5245 0.7432 0.9341 0.233 Uiso 1 1 calc R U . . .
H7C H 0.5058 0.6847 0.8792 0.233 Uiso 1 1 calc R U . . .
C8 C 0.7459(4) 1.1292(3) 0.88900(12) 0.0703(10) Uani 1 1 d . . . . .
H8A H 0.6610 1.1638 0.9023 0.105 Uiso 1 1 calc R U . . .
H8B H 0.7913 1.1817 0.8623 0.105 Uiso 1 1 calc R U . . .
H8C H 0.8095 1.1113 0.9188 0.105 Uiso 1 1 calc R U . . .
C9 C 0.7603(3) 0.9497(2) 0.69143(9) 0.0383(6) Uani 1 1 d . . . . .
C10 C 0.6553(3) 1.0277(2) 0.67974(11) 0.0467(7) Uani 1 1 d . . . . .
H10 H 0.5878 1.0443 0.7060 0.056 Uiso 1 1 calc R U . . .
C11 C 0.6520(3) 1.0803(2) 0.62881(11) 0.0429(6) Uani 1 1 d . . . . .
H11 H 0.5802 1.1335 0.6202 0.052 Uiso 1 1 calc R U . . .
C12 C 0.7504(2) 1.0585(2) 0.58912(9) 0.0357(6) Uani 1 1 d . . . . .
C13 C 0.8553(2) 0.98054(19) 0.60214(9) 0.0313(5) Uani 1 1 d . . . . .
H13 H 0.9230 0.9643 0.5759 0.038 Uiso 1 1 calc R U . . .
C14 C 0.8617(2) 0.92628(19) 0.65319(9) 0.0322(5) Uani 1 1 d . . . . .
C15 C 0.9589(2) 0.84691(19) 0.67933(9) 0.0317(5) Uani 1 1 d . . . . .
C16 C 1.0837(2) 0.79797(19) 0.66412(9) 0.0325(5) Uani 1 1 d . . . . .
H16 H 1.1179 0.8126 0.6286 0.039 Uiso 1 1 calc R U . . .
C17 C 1.1588(3) 0.7279(2) 0.70047(9) 0.0373(6) Uani 1 1 d . . . . .
C18 C 1.1045(3) 0.7072(2) 0.75222(10) 0.0450(6) Uani 1 1 d . . . . .
H18 H 1.1545 0.6585 0.7771 0.054 Uiso 1 1 calc R U . . .
C19 C 0.9819(3) 0.7542(2) 0.76876(10) 0.0464(7) Uani 1 1 d . . . . .
H19 H 0.9478 0.7387 0.8043 0.056 Uiso 1 1 calc R U . . .
C20 C 0.9100(3) 0.8246(2) 0.73224(9) 0.0391(6) Uani 1 1 d . . . . .
C25 C 1.2986(3) 0.6778(2) 0.68316(10) 0.0450(6) Uani 1 1 d . . . . .
C26 C 1.2730(3) 0.6049(3) 0.63625(11) 0.0562(8) Uani 1 1 d . . . . .
H26A H 1.3617 0.5739 0.6245 0.084 Uiso 1 1 calc R U . . .
H26B H 1.2312 0.6511 0.6065 0.084 Uiso 1 1 calc R U . . .
H26C H 1.2097 0.5431 0.6479 0.084 Uiso 1 1 calc R U . . .
C27 C 1.3989(3) 0.7726(3) 0.66526(14) 0.0628(8) Uani 1 1 d . . . . .
H27A H 1.4155 0.8191 0.6951 0.094 Uiso 1 1 calc R U . . .
H27B H 1.3583 0.8192 0.6354 0.094 Uiso 1 1 calc R U . . .
H27C H 1.4873 0.7405 0.6538 0.094 Uiso 1 1 calc R U . . .
C28 C 1.3671(3) 0.6039(3) 0.72855(12) 0.0628(8) Uani 1 1 d . . . . .
H28A H 1.4574 0.5769 0.7163 0.094 Uiso 1 1 calc R U . . .
H28B H 1.3068 0.5395 0.7390 0.094 Uiso 1 1 calc R U . . .
H28C H 1.3807 0.6483 0.7594 0.094 Uiso 1 1 calc R U . . .
C29 C 0.6420(4) 0.9408(3) 1.00107(12) 0.0656(9) Uani 1 1 d . . . . .
C30 C 0.7705(4) 0.8875(3) 1.00150(15) 0.0873(12) Uani 1 1 d . . . . .
H30 H 0.8094 0.8660 0.9688 0.105 Uiso 1 1 calc R U . . .
C31 C 0.8440(5) 0.8647(4) 1.04892(17) 0.1068(16) Uani 1 1 d . . . . .
H31 H 0.9321 0.8284 1.0481 0.128 Uiso 1 1 calc R U . . .
C32 C 0.7892(5) 0.8945(4) 1.09707(16) 0.0974(14) Uani 1 1 d . . . . .
H32 H 0.8395 0.8803 1.1294 0.117 Uiso 1 1 calc R U . . .
C33 C 0.6599(4) 0.9455(3) 1.09722(13) 0.0764(10) Uani 1 1 d . . . . .
H33 H 0.6210 0.9638 1.1304 0.092 Uiso 1 1 calc R U . . .
C34 C 0.5840(4) 0.9712(3) 1.05069(12) 0.0624(8) Uani 1 1 d . . . . .
C35 C 0.1554(3) 0.5536(2) 0.10156(10) 0.0496(7) Uani 1 1 d . . . . .
C36 C 0.0702(3) 0.5777(2) 0.14510(10) 0.0459(7) Uani 1 1 d . . . . .
C37 C 0.1310(3) 0.5993(2) 0.19359(10) 0.0433(6) Uani 1 1 d . . . . .
H37 H 0.0738 0.6189 0.2226 0.052 Uiso 1 1 calc R U . . .
C38 C 0.2741(3) 0.5925(2) 0.19976(9) 0.0430(6) Uani 1 1 d . . . . .
C39 C 0.3588(3) 0.5694(3) 0.15710(10) 0.0521(7) Uani 1 1 d . . . . .
H39 H 0.4569 0.5648 0.1616 0.062 Uiso 1 1 calc R U . . .
C40 C 0.3008(3) 0.5529(3) 0.10735(11) 0.0558(8) Uani 1 1 d . . . . .
C41 C -0.0862(3) 0.5819(3) 0.14059(11) 0.0565(8) Uani 1 1 d . . . . .
H41A H -0.1228 0.5052 0.1407 0.085 Uiso 1 1 calc R U . . .
H41B H -0.1118 0.6247 0.1071 0.085 Uiso 1 1 calc R U . . .
H41C H -0.1257 0.6186 0.1710 0.085 Uiso 1 1 calc R U . . .
C42 C 0.3968(4) 0.5340(4) 0.06047(13) 0.0846(12) Uani 1 1 d . . . . .
H42A H 0.4905 0.5155 0.0737 0.127 Uiso 1 1 calc R U . . .
H42B H 0.4006 0.6026 0.0362 0.127 Uiso 1 1 calc R U . . .
H42C H 0.3613 0.4718 0.0412 0.127 Uiso 1 1 calc R U . . .
C43 C 0.2925(2) 0.5509(2) 0.29899(9) 0.0363(6) Uani 1 1 d . . . . .
C44 C 0.1868(3) 0.4725(2) 0.30983(10) 0.0428(6) Uani 1 1 d . . . . .
H44 H 0.1253 0.4531 0.2826 0.051 Uiso 1 1 calc R U . . .
C45 C 0.1742(3) 0.4242(2) 0.36122(10) 0.0411(6) Uani 1 1 d . . . . .
H45 H 0.1012 0.3716 0.3690 0.049 Uiso 1 1 calc R U . . .
C46 C 0.2642(2) 0.4487(2) 0.40305(9) 0.0332(5) Uani 1 1 d . . . . .
C47 C 0.3704(2) 0.52591(19) 0.39084(9) 0.0300(5) Uani 1 1 d . . . . .
H47 H 0.4333 0.5438 0.4179 0.036 Uiso 1 1 calc R U . . .
C48 C 0.3851(2) 0.57718(19) 0.33928(9) 0.0304(5) Uani 1 1 d . . . . .
C49 C 0.4884(2) 0.65306(19) 0.31406(9) 0.0306(5) Uani 1 1 d . . . . .
C50 C 0.6071(2) 0.70321(19) 0.33241(9) 0.0317(5) Uani 1 1 d . . . . .
H50 H 0.6316 0.6908 0.3690 0.038 Uiso 1 1 calc R U . . .
C51 C 0.6905(2) 0.7714(2) 0.29787(9) 0.0358(6) Uani 1 1 d . . . . .
C52 C 0.6487(3) 0.7900(2) 0.24445(10) 0.0450(6) Uani 1 1 d . . . . .
H52 H 0.7034 0.8382 0.2207 0.054 Uiso 1 1 calc R U . . .
C53 C 0.5313(3) 0.7411(2) 0.22483(10) 0.0452(7) Uani 1 1 d . . . . .
H53 H 0.5053 0.7555 0.1884 0.054 Uiso 1 1 calc R U . . .
C54 C 0.4528(2) 0.6708(2) 0.25967(9) 0.0372(6) Uani 1 1 d . . . . .
C59 C 0.8243(3) 0.8230(2) 0.31865(10) 0.0424(6) Uani 1 1 d . . . . .
C60 C 0.9060(3) 0.8911(3) 0.27464(11) 0.0630(9) Uani 1 1 d . . . . .
H60A H 0.8492 0.9547 0.2603 0.094 Uiso 1 1 calc R U . . .
H60B H 0.9291 0.8429 0.2459 0.094 Uiso 1 1 calc R U . . .
H60C H 0.9920 0.9193 0.2895 0.094 Uiso 1 1 calc R U . . .
C61 C 0.9189(3) 0.7284(3) 0.34172(13) 0.0597(8) Uani 1 1 d . . . . .
H61A H 1.0076 0.7602 0.3523 0.089 Uiso 1 1 calc R U . . .
H61B H 0.9362 0.6750 0.3146 0.089 Uiso 1 1 calc R U . . .
H61C H 0.8736 0.6893 0.3731 0.089 Uiso 1 1 calc R U . . .
C62 C 0.7863(3) 0.9006(3) 0.36252(11) 0.0536(8) Uani 1 1 d . . . . .
H62A H 0.8715 0.9326 0.3763 0.080 Uiso 1 1 calc R U . . .
H62B H 0.7371 0.8573 0.3917 0.080 Uiso 1 1 calc R U . . .
H62C H 0.7261 0.9615 0.3476 0.080 Uiso 1 1 calc R U . . .
C63 C 0.0148(3) 0.4076(3) 0.04450(10) 0.0559(8) Uani 1 1 d . . . . .
C64 C 0.0336(4) 0.3220(3) 0.08497(11) 0.0665(9) Uani 1 1 d . . . . .
H64 H 0.0952 0.3341 0.1134 0.080 Uiso 1 1 calc R U . . .
C65 C -0.0351(4) 0.2195(3) 0.08485(12) 0.0715(10) Uani 1 1 d . . . . .
H65 H -0.0210 0.1626 0.1130 0.086 Uiso 1 1 calc R U . . .
C66 C -0.1248(4) 0.2010(3) 0.04310(12) 0.0674(9) Uani 1 1 d . . . . .
H66 H -0.1744 0.1321 0.0432 0.081 Uiso 1 1 calc R U . . .
C67 C -0.1417(3) 0.2832(3) 0.00154(11) 0.0591(8) Uani 1 1 d . . . . .
H67 H -0.2015 0.2689 -0.0271 0.071 Uiso 1 1 calc R U . . .
C68 C -0.0733(3) 0.3863(3) 0.00056(10) 0.0514(7) Uani 1 1 d . . . . .
C21 C 0.7417(14) 1.1137(13) 0.5344(8) 0.041(2) Uani 0.409(4) 1 d D U P A 1
C22 C 0.8613(8) 1.0847(6) 0.4966(3) 0.0529(19) Uani 0.409(4) 1 d D U P A 1
H22A H 0.9505 1.1049 0.5120 0.079 Uiso 0.409(4) 1 calc R U P A 1
H22B H 0.8495 1.1270 0.4618 0.079 Uiso 0.409(4) 1 calc R U P A 1
H22C H 0.8602 1.0039 0.4919 0.079 Uiso 0.409(4) 1 calc R U P A 1
C23 C 0.7405(7) 1.2424(5) 0.5364(3) 0.0467(17) Uani 0.409(4) 1 d D U P A 1
H23A H 0.6576 1.2650 0.5560 0.070 Uiso 0.409(4) 1 calc R U P A 1
H23B H 0.7389 1.2783 0.4998 0.070 Uiso 0.409(4) 1 calc R U P A 1
H23C H 0.8243 1.2660 0.5545 0.070 Uiso 0.409(4) 1 calc R U P A 1
C24 C 0.6060(7) 1.0769(6) 0.5102(3) 0.0525(18) Uani 0.409(4) 1 d D U P A 1
H24A H 0.6104 0.9962 0.5051 0.079 Uiso 0.409(4) 1 calc R U P A 1
H24B H 0.5920 1.1192 0.4755 0.079 Uiso 0.409(4) 1 calc R U P A 1
H24C H 0.5282 1.0915 0.5343 0.079 Uiso 0.409(4) 1 calc R U P A 1
C21' C 0.7425(10) 1.1229(9) 0.5320(5) 0.0397(18) Uani 0.591(4) 1 d D U P A 2
C22' C 0.7467(6) 1.0365(4) 0.49009(17) 0.0503(13) Uani 0.591(4) 1 d D U P A 2
H22D H 0.6668 0.9856 0.4955 0.075 Uiso 0.591(4) 1 calc R U P A 2
H22E H 0.8333 0.9930 0.4936 0.075 Uiso 0.591(4) 1 calc R U P A 2
H22F H 0.7425 1.0755 0.4542 0.075 Uiso 0.591(4) 1 calc R U P A 2
C23' C 0.8728(5) 1.1970(4) 0.5249(2) 0.0578(14) Uani 0.591(4) 1 d D U P A 2
H23D H 0.8726 1.2371 0.4892 0.087 Uiso 0.591(4) 1 calc R U P A 2
H23E H 0.9563 1.1497 0.5288 0.087 Uiso 0.591(4) 1 calc R U P A 2
H23F H 0.8728 1.2517 0.5522 0.087 Uiso 0.591(4) 1 calc R U P A 2
C24' C 0.6148(5) 1.1962(4) 0.5234(2) 0.0538(13) Uani 0.591(4) 1 d D U P A 2
H24D H 0.6137 1.2537 0.5493 0.081 Uiso 0.591(4) 1 calc R U P A 2
H24E H 0.5309 1.1496 0.5283 0.081 Uiso 0.591(4) 1 calc R U P A 2
H24F H 0.6169 1.2329 0.4870 0.081 Uiso 0.591(4) 1 calc R U P A 2
C55 C 0.2521(12) 0.3854(11) 0.4590(7) 0.039(2) Uani 0.480(4) 1 d D U P B 1
C56 C 0.3758(6) 0.3034(6) 0.4672(3) 0.0604(17) Uani 0.480(4) 1 d D U P B 1
H56A H 0.4634 0.3454 0.4628 0.091 Uiso 0.480(4) 1 calc R U P B 1
H56B H 0.3718 0.2471 0.4408 0.091 Uiso 0.480(4) 1 calc R U P B 1
H56C H 0.3708 0.2657 0.5033 0.091 Uiso 0.480(4) 1 calc R U P B 1
C57 C 0.2597(7) 0.4687(5) 0.5016(2) 0.0440(14) Uani 0.480(4) 1 d D U P B 1
H57A H 0.3484 0.5093 0.4982 0.066 Uiso 0.480(4) 1 calc R U P B 1
H57B H 0.2530 0.4283 0.5371 0.066 Uiso 0.480(4) 1 calc R U P B 1
H57C H 0.1825 0.5225 0.4970 0.066 Uiso 0.480(4) 1 calc R U P B 1
C58 C 0.1174(6) 0.3174(5) 0.4666(2) 0.0494(16) Uani 0.480(4) 1 d D U P B 1
H58A H 0.1148 0.2791 0.5026 0.074 Uiso 0.480(4) 1 calc R U P B 1
H58B H 0.1138 0.2613 0.4400 0.074 Uiso 0.480(4) 1 calc R U P B 1
H58C H 0.0371 0.3681 0.4620 0.074 Uiso 0.480(4) 1 calc R U P B 1
C55' C 0.2383(10) 0.3963(10) 0.4595(6) 0.040(2) Uani 0.520(4) 1 d D U P B 2
C56' C 0.2404(6) 0.2677(4) 0.4588(2) 0.0474(14) Uani 0.520(4) 1 d D U P B 2
H56D H 0.1655 0.2439 0.4359 0.071 Uiso 0.520(4) 1 calc R U P B 2
H56E H 0.2267 0.2333 0.4953 0.071 Uiso 0.520(4) 1 calc R U P B 2
H56F H 0.3304 0.2437 0.4447 0.071 Uiso 0.520(4) 1 calc R U P B 2
C57' C 0.3472(6) 0.4289(5) 0.4992(2) 0.0432(13) Uani 0.520(4) 1 d D U P B 2
H57D H 0.4398 0.4067 0.4869 0.065 Uiso 0.520(4) 1 calc R U P B 2
H57E H 0.3273 0.3904 0.5344 0.065 Uiso 0.520(4) 1 calc R U P B 2
H57F H 0.3447 0.5105 0.5017 0.065 Uiso 0.520(4) 1 calc R U P B 2
C58' C 0.0944(5) 0.4350(5) 0.4786(2) 0.0494(14) Uani 0.520(4) 1 d D U P B 2
H58D H 0.0911 0.5174 0.4763 0.074 Uiso 0.520(4) 1 calc R U P B 2
H58E H 0.0785 0.4055 0.5157 0.074 Uiso 0.520(4) 1 calc R U P B 2
H58F H 0.0220 0.4067 0.4558 0.074 Uiso 0.520(4) 1 calc R U P B 2
N1 N 0.7872(2) 0.88510(19) 0.73915(8) 0.0437(5) Uani 1 1 d . . . . .
N2 N 0.3326(2) 0.60872(18) 0.25060(7) 0.0417(5) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_
_citation_id
_citation_doi
_citation_year
1 10.1039/D2SC04725J 2022
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
C34 B1 C29 119.5(3) 2_677 . ?
C34 B1 C1 118.7(3) 2_677 . ?
C29 B1 C1 121.7(3) . . ?
C68 B2 C63 119.4(2) 2_565 . ?
C68 B2 C35 121.5(3) 2_565 . ?
C63 B2 C35 118.9(3) . . ?
C2 C1 C6 119.2(2) . . ?
C2 C1 B1 122.2(3) . . ?
C6 C1 B1 118.6(3) . . ?
C1 C2 C3 120.0(3) . . ?
C1 C2 C7 120.4(3) . . ?
C3 C2 C7 119.6(3) . . ?
C4 C3 C2 120.5(3) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 120.2(2) . . ?
C3 C4 N1 120.7(2) . . ?
C5 C4 N1 119.0(2) . . ?
C4 C5 C6 120.3(2) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C1 119.8(2) . . ?
C5 C6 C8 120.2(3) . . ?
C1 C6 C8 120.0(2) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 N1 129.5(2) . . ?
C10 C9 C14 121.4(2) . . ?
N1 C9 C14 109.1(2) . . ?
C11 C10 C9 117.8(2) . . ?
C11 C10 H10 121.1 . . ?
C9 C10 H10 121.1 . . ?
C10 C11 C12 122.7(2) . . ?
C10 C11 H11 118.7 . . ?
C12 C11 H11 118.7 . . ?
C13 C12 C11 118.2(2) . . ?
C13 C12 C21 120.3(5) . . ?
C11 C12 C21 121.4(6) . . ?
C13 C12 C21' 121.5(4) . . ?
C11 C12 C21' 120.2(4) . . ?
C14 C13 C12 120.5(2) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C9 119.3(2) . . ?
C13 C14 C15 133.6(2) . . ?
C9 C14 C15 107.0(2) . . ?
C16 C15 C20 118.9(2) . . ?
C16 C15 C14 134.5(2) . . ?
C20 C15 C14 106.5(2) . . ?
C17 C16 C15 120.7(2) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 118.1(2) . . ?
C16 C17 C25 119.7(2) . . ?
C18 C17 C25 122.2(2) . . ?
C19 C18 C17 122.9(2) . . ?
C19 C18 H18 118.6 . . ?
C17 C18 H18 118.6 . . ?
C18 C19 C20 118.1(2) . . ?
C18 C19 H19 121.0 . . ?
C20 C19 H19 121.0 . . ?
C19 C20 N1 129.4(2) . . ?
C19 C20 C15 121.3(2) . . ?
N1 C20 C15 109.2(2) . . ?
C27 C25 C28 108.3(2) . . ?
C27 C25 C26 109.4(2) . . ?
C28 C25 C26 108.3(2) . . ?
C27 C25 C17 109.6(2) . . ?
C28 C25 C17 112.4(2) . . ?
C26 C25 C17 108.9(2) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C34 118.6(3) . . ?
C30 C29 B1 121.5(3) . . ?
C34 C29 B1 119.9(3) . . ?
C29 C30 C31 121.4(3) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 H30 119.3 . . ?
C32 C31 C30 120.4(4) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C33 C32 C31 118.6(4) . . ?
C33 C32 H32 120.7 . . ?
C31 C32 H32 120.7 . . ?
C32 C33 C34 122.8(3) . . ?
C32 C33 H33 118.6 . . ?
C34 C33 H33 118.6 . . ?
C33 C34 C29 118.1(3) . . ?
C33 C34 B1 121.3(3) . 2_677 ?
C29 C34 B1 120.5(3) . 2_677 ?
C40 C35 C36 119.4(2) . . ?
C40 C35 B2 121.6(2) . . ?
C36 C35 B2 119.0(3) . . ?
C37 C36 C35 119.6(2) . . ?
C37 C36 C41 118.9(2) . . ?
C35 C36 C41 121.5(2) . . ?
C38 C37 C36 120.5(2) . . ?
C38 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C39 C38 C37 120.2(2) . . ?
C39 C38 N2 120.5(2) . . ?
C37 C38 N2 119.3(2) . . ?
C38 C39 C40 120.3(3) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C39 C40 C35 119.8(2) . . ?
C39 C40 C42 119.1(3) . . ?
C35 C40 C42 121.1(2) . . ?
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 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 N2 130.0(2) . . ?
C44 C43 C48 120.6(2) . . ?
N2 C43 C48 109.25(19) . . ?
C45 C44 C43 117.9(2) . . ?
C45 C44 H44 121.1 . . ?
C43 C44 H44 121.1 . . ?
C44 C45 C46 123.4(2) . . ?
C44 C45 H45 118.3 . . ?
C46 C45 H45 118.3 . . ?
C47 C46 C45 117.4(2) . . ?
C47 C46 C55' 122.4(4) . . ?
C45 C46 C55' 120.1(4) . . ?
C47 C46 C55 121.2(5) . . ?
C45 C46 C55 121.2(5) . . ?
C46 C47 C48 120.6(2) . . ?
C46 C47 H47 119.7 . . ?
C48 C47 H47 119.7 . . ?
C47 C48 C43 120.1(2) . . ?
C47 C48 C49 133.02(19) . . ?
C43 C48 C49 106.77(19) . . ?
C50 C49 C54 119.5(2) . . ?
C50 C49 C48 133.5(2) . . ?
C54 C49 C48 106.98(19) . . ?
C49 C50 C51 120.8(2) . . ?
C49 C50 H50 119.6 . . ?
C51 C50 H50 119.6 . . ?
C50 C51 C52 117.8(2) . . ?
C50 C51 C59 119.9(2) . . ?
C52 C51 C59 122.3(2) . . ?
C53 C52 C51 122.8(2) . . ?
C53 C52 H52 118.6 . . ?
C51 C52 H52 118.6 . . ?
C54 C53 C52 118.0(2) . . ?
C54 C53 H53 121.0 . . ?
C52 C53 H53 121.0 . . ?
C53 C54 N2 130.2(2) . . ?
C53 C54 C49 120.9(2) . . ?
N2 C54 C49 108.9(2) . . ?
C61 C59 C60 107.8(2) . . ?
C61 C59 C62 109.5(2) . . ?
C60 C59 C62 108.6(2) . . ?
C61 C59 C51 109.0(2) . . ?
C60 C59 C51 112.7(2) . . ?
C62 C59 C51 109.2(2) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C63 C68 118.4(3) . . ?
C64 C63 B2 121.0(2) . . ?
C68 C63 B2 120.6(3) . . ?
C65 C64 C63 121.8(3) . . ?
C65 C64 H64 119.1 . . ?
C63 C64 H64 119.1 . . ?
C64 C65 C66 119.4(3) . . ?
C64 C65 H65 120.3 . . ?
C66 C65 H65 120.3 . . ?
C67 C66 C65 119.9(3) . . ?
C67 C66 H66 120.1 . . ?
C65 C66 H66 120.1 . . ?
C66 C67 C68 121.8(3) . . ?
C66 C67 H67 119.1 . . ?
C68 C67 H67 119.1 . . ?
C67 C68 C63 118.6(3) . . ?
C67 C68 B2 121.8(2) . 2_565 ?
C63 C68 B2 119.6(3) . 2_565 ?
C12 C21 C24 107.7(10) . . ?
C12 C21 C22 114.8(11) . . ?
C24 C21 C22 107.8(10) . . ?
C12 C21 C23 110.1(10) . . ?
C24 C21 C23 109.1(11) . . ?
C22 C21 C23 107.2(11) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C24' C21' C22' 109.2(7) . . ?
C24' C21' C23' 108.9(7) . . ?
C22' C21' C23' 108.5(7) . . ?
C24' C21' C12 114.3(7) . . ?
C22' C21' C12 108.5(7) . . ?
C23' C21' C12 107.3(7) . . ?
C21' C22' H22D 109.5 . . ?
C21' C22' H22E 109.5 . . ?
H22D C22' H22E 109.5 . . ?
C21' C22' H22F 109.5 . . ?
H22D C22' H22F 109.5 . . ?
H22E C22' H22F 109.5 . . ?
C21' C23' H23D 109.5 . . ?
C21' C23' H23E 109.5 . . ?
H23D C23' H23E 109.5 . . ?
C21' C23' H23F 109.5 . . ?
H23D C23' H23F 109.5 . . ?
H23E C23' H23F 109.5 . . ?
C21' C24' H24D 109.5 . . ?
C21' C24' H24E 109.5 . . ?
H24D C24' H24E 109.5 . . ?
C21' C24' H24F 109.5 . . ?
H24D C24' H24F 109.5 . . ?
H24E C24' H24F 109.5 . . ?
C57 C55 C58 109.2(9) . . ?
C57 C55 C56 107.8(9) . . ?
C58 C55 C56 108.1(9) . . ?
C57 C55 C46 109.6(9) . . ?
C58 C55 C46 112.8(9) . . ?
C56 C55 C46 109.3(9) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C46 C55' C57' 113.1(8) . . ?
C46 C55' C56' 109.0(8) . . ?
C57' C55' C56' 107.8(8) . . ?
C46 C55' C58' 108.5(8) . . ?
C57' C55' C58' 108.6(8) . . ?
C56' C55' C58' 109.7(8) . . ?
C55' C56' H56D 109.5 . . ?
C55' C56' H56E 109.5 . . ?
H56D C56' H56E 109.5 . . ?
C55' C56' H56F 109.5 . . ?
H56D C56' H56F 109.5 . . ?
H56E C56' H56F 109.5 . . ?
C55' C57' H57D 109.5 . . ?
C55' C57' H57E 109.5 . . ?
H57D C57' H57E 109.5 . . ?
C55' C57' H57F 109.5 . . ?
H57D C57' H57F 109.5 . . ?
H57E C57' H57F 109.5 . . ?
C55' C58' H58D 109.5 . . ?
C55' C58' H58E 109.5 . . ?
H58D C58' H58E 109.5 . . ?
C55' C58' H58F 109.5 . . ?
H58D C58' H58F 109.5 . . ?
H58E C58' H58F 109.5 . . ?
C20 N1 C9 108.09(19) . . ?
C20 N1 C4 123.5(2) . . ?
C9 N1 C4 125.4(2) . . ?
C43 N2 C54 108.13(18) . . ?
C43 N2 C38 125.2(2) . . ?
C54 N2 C38 126.0(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
B1 C34 1.565(5) 2_677 ?
B1 C29 1.566(5) . ?
B1 C1 1.587(4) . ?
B2 C68 1.543(4) 2_565 ?
B2 C63 1.562(5) . ?
B2 C35 1.581(4) . ?
C1 C2 1.388(4) . ?
C1 C6 1.394(4) . ?
C2 C3 1.398(4) . ?
C2 C7 1.524(5) . ?
C3 C4 1.358(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(4) . ?
C4 N1 1.432(3) . ?
C5 C6 1.389(3) . ?
C5 H5 0.9500 . ?
C6 C8 1.511(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.387(4) . ?
C9 N1 1.397(3) . ?
C9 C14 1.402(3) . ?
C10 C11 1.378(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.404(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.392(3) . ?
C12 C21 1.48(2) . ?
C12 C21' 1.572(14) . ?
C13 C14 1.389(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.450(3) . ?
C15 C16 1.395(3) . ?
C15 C20 1.408(3) . ?
C16 C17 1.391(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.397(3) . ?
C17 C25 1.540(4) . ?
C18 C19 1.377(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.381(4) . ?
C19 H19 0.9500 . ?
C20 N1 1.396(3) . ?
C25 C27 1.524(4) . ?
C25 C28 1.535(4) . ?
C25 C26 1.537(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.386(5) . ?
C29 C34 1.430(4) . ?
C30 C31 1.396(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.383(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.380(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.394(5) . ?
C33 H33 0.9500 . ?
C34 B1 1.565(5) 2_677 ?
C35 C40 1.404(4) . ?
C35 C36 1.405(4) . ?
C36 C37 1.395(3) . ?
C36 C41 1.506(4) . ?
C37 C38 1.385(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.381(4) . ?
C38 N2 1.424(3) . ?
C39 C40 1.398(4) . ?
C39 H39 0.9500 . ?
C40 C42 1.517(4) . ?
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 C44 1.391(3) . ?
C43 N2 1.398(3) . ?
C43 C48 1.405(3) . ?
C44 C45 1.373(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.412(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.391(3) . ?
C46 C55' 1.519(16) . ?
C46 C55 1.542(18) . ?
C47 C48 1.391(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.450(3) . ?
C49 C50 1.386(3) . ?
C49 C54 1.408(3) . ?
C50 C51 1.390(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.402(3) . ?
C51 C59 1.537(3) . ?
C52 C53 1.381(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.381(3) . ?
C53 H53 0.9500 . ?
C54 N2 1.402(3) . ?
C59 C61 1.527(4) . ?
C59 C60 1.528(4) . ?
C59 C62 1.532(4) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.393(4) . ?
C63 C68 1.433(4) . ?
C64 C65 1.390(4) . ?
C64 H64 0.9500 . ?
C65 C66 1.392(4) . ?
C65 H65 0.9500 . ?
C66 C67 1.383(4) . ?
C66 H66 0.9500 . ?
C67 C68 1.392(4) . ?
C67 H67 0.9500 . ?
C68 B2 1.543(4) 2_565 ?
C21 C24 1.522(14) . ?
C21 C22 1.538(14) . ?
C21 C23 1.539(14) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C21' C24' 1.512(11) . ?
C21' C22' 1.528(10) . ?
C21' C23' 1.534(10) . ?
C22' H22D 0.9800 . ?
C22' H22E 0.9800 . ?
C22' H22F 0.9800 . ?
C23' H23D 0.9800 . ?
C23' H23E 0.9800 . ?
C23' H23F 0.9800 . ?
C24' H24D 0.9800 . ?
C24' H24E 0.9800 . ?
C24' H24F 0.9800 . ?
C55 C57 1.517(12) . ?
C55 C58 1.530(13) . ?
C55 C56 1.540(12) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C55' C57' 1.521(11) . ?
C55' C56' 1.534(12) . ?
C55' C58' 1.539(11) . ?
C56' H56D 0.9800 . ?
C56' H56E 0.9800 . ?
C56' H56F 0.9800 . ?
C57' H57D 0.9800 . ?
C57' H57E 0.9800 . ?
C57' H57F 0.9800 . ?
C58' H58D 0.9800 . ?
C58' H58E 0.9800 . ?
C58' H58F 0.9800 . ?
