#------------------------------------------------------------------------------
#$Date: 2025-08-06 00:17:58 +0300 (Wed, 06 Aug 2025) $
#$Revision: 301545 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/48/1574810.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_1574810
loop_
_publ_author_name
'Wang, Yuyi'
'Shi, Tao'
'Yue, Ling'
'Zhou, Guijiang'
'Su, Bochao'
_publ_section_title
;
 Carbene-stabilized 6,12-diboraanthanthrenes: unveiling the multistage
 redox properties of polycyclic aromatic hydrocarbons featuring
 electron-rich boron centers.
;
_journal_issue                   27
_journal_name_full               'Chemical science'
_journal_page_first              12510
_journal_page_last               12518
_journal_paper_doi               10.1039/d5sc02449h
_journal_volume                  16
_journal_year                    2025
_chemical_formula_sum            'C90 H114 B2 N4 O4'
_chemical_formula_weight         1337.47
_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_creation_method           SHELXL-2014/7
_audit_update_record
;
2025-01-16 deposited with the CCDC.	2025-06-05 downloaded from the CCDC.
;
_cell_angle_alpha                71.647(2)
_cell_angle_beta                 84.332(2)
_cell_angle_gamma                88.761(2)
_cell_formula_units_Z            1
_cell_length_a                   11.1662(5)
_cell_length_b                   11.7494(6)
_cell_length_c                   15.5317(8)
_cell_measurement_reflns_used    5262
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.60
_cell_measurement_theta_min      2.57
_cell_volume                     1924.50(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.991
_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  0.0813
_diffrn_reflns_av_unetI/netI     0.0600
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            44655
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.536
_diffrn_reflns_theta_min         2.404
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_description       block
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.583
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         8812
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1228
_refine_ls_R_factor_gt           0.0847
_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)+(0.1339P)²+1.3693P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2291
_refine_ls_wR_factor_ref         0.2634
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5660
_reflns_number_total             8812
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc02449h2.cif
_cod_data_source_block           su7
_cod_depositor_comments
'Adding full bibliography for 1574804--1574812.cif.'
_cod_database_code               1574810
_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   0.992
_shelx_estimated_absorpt_t_max   0.997
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 0.75038(19) 0.42996(18) 0.31171(13) 0.0257(4) Uani 1 1 d . . . . .
N2 N 0.72321(18) 0.61698(18) 0.23923(13) 0.0250(4) Uani 1 1 d . . . . .
O1 O 0.5222(2) 0.7008(2) 0.47042(16) 0.0498(6) Uani 1 1 d . . . . .
C2 C 0.7289(2) 0.5504(2) 0.03963(16) 0.0259(5) Uani 1 1 d . . . . .
H3 H 0.6708 0.5605 0.0856 0.031 Uiso 1 1 calc R U . . .
C4 C 0.7771(2) 0.5465(2) -0.11459(16) 0.0253(5) Uani 1 1 d . . . . .
C11 C 0.7874(2) 0.5191(2) 0.23342(15) 0.0235(5) Uani 1 1 d . . . . .
C26 C 0.7257(2) 0.7358(2) 0.17208(16) 0.0260(5) Uani 1 1 d . . . . .
C1 C 0.8504(2) 0.5287(2) 0.06078(16) 0.0236(5) Uani 1 1 d . . . . .
C13 C 0.6647(2) 0.4733(2) 0.36461(17) 0.0302(6) Uani 1 1 d . . . . .
H13 H 0.6247 0.4288 0.4218 0.036 Uiso 1 1 calc R U . . .
C9 C 0.9015(2) 0.5262(2) -0.09865(16) 0.0236(5) Uani 1 1 d . . . . .
C10 C 0.9392(2) 0.5139(2) -0.00998(15) 0.0218(5) Uani 1 1 d . . . . .
C12 C 0.6492(2) 0.5889(2) 0.32008(17) 0.0302(6) Uani 1 1 d . . . . .
H12 H 0.5970 0.6423 0.3402 0.036 Uiso 1 1 calc R U . . .
C8 C 0.9853(2) 0.5174(2) -0.17324(16) 0.0239(5) Uani 1 1 d . . . . .
C6 C 0.8203(2) 0.5435(2) -0.26983(17) 0.0318(6) Uani 1 1 d . . . . .
H10 H 0.7933 0.5479 -0.3269 0.038 Uiso 1 1 calc R U . . .
C14 C 0.7869(2) 0.3048(2) 0.34210(17) 0.0292(5) Uani 1 1 d . . . . .
C5 C 0.7391(2) 0.5540(2) -0.19892(18) 0.0310(6) Uani 1 1 d . . . . .
H11 H 0.6563 0.5665 -0.2081 0.037 Uiso 1 1 calc R U . . .
C3 C 0.6920(2) 0.5575(2) -0.04191(17) 0.0282(5) Uani 1 1 d . . . . .
H4 H 0.6093 0.5697 -0.0514 0.034 Uiso 1 1 calc R U . . .
C7 C 0.9406(2) 0.5266(2) -0.25646(17) 0.0292(5) Uani 1 1 d . . . . .
H9 H 0.9955 0.5211 -0.3057 0.035 Uiso 1 1 calc R U . . .
C27 C 0.6174(2) 0.7787(2) 0.13527(18) 0.0314(6) Uani 1 1 d . . . . .
C31 C 0.8306(2) 0.8055(2) 0.15155(17) 0.0283(5) Uani 1 1 d . . . . .
C19 C 0.7572(2) 0.2279(2) 0.29506(18) 0.0328(6) Uani 1 1 d . . . . .
C15 C 0.8401(2) 0.2650(3) 0.42482(18) 0.0351(6) Uani 1 1 d . . . . .
C30 C 0.8258(3) 0.9218(2) 0.0900(2) 0.0376(6) Uani 1 1 d . . . . .
H30 H 0.8965 0.9704 0.0729 0.045 Uiso 1 1 calc R U . . .
C33 C 0.4463(3) 0.7126(3) 0.0674(2) 0.0394(7) Uani 1 1 d . . . . .
H33A H 0.4219 0.7951 0.0373 0.059 Uiso 1 1 calc R U . . .
H33B H 0.3758 0.6592 0.0821 0.059 Uiso 1 1 calc R U . . .
H33C H 0.5061 0.6874 0.0266 0.059 Uiso 1 1 calc R U . . .
C32 C 0.5011(2) 0.7064(3) 0.15521(19) 0.0339(6) Uani 1 1 d . . . . .
H32 H 0.5194 0.6208 0.1875 0.041 Uiso 1 1 calc R U . . .
C20 C 0.8759(3) 0.3458(3) 0.47752(19) 0.0401(7) Uani 1 1 d . . . . .
H20 H 0.8658 0.4308 0.4391 0.048 Uiso 1 1 calc R U . . .
C35 C 0.9458(2) 0.7681(2) 0.19534(19) 0.0346(6) Uani 1 1 d . . . . .
H35 H 0.9379 0.6813 0.2320 0.042 Uiso 1 1 calc R U . . .
C18 C 0.7822(3) 0.1060(3) 0.3335(2) 0.0454(7) Uani 1 1 d . . . . .
H18 H 0.7641 0.0511 0.3027 0.054 Uiso 1 1 calc R U . . .
C28 C 0.6189(3) 0.8963(3) 0.0764(2) 0.0465(8) Uani 1 1 d . . . . .
H28 H 0.5470 0.9289 0.0509 0.056 Uiso 1 1 calc R U . . .
C23 C 0.7012(3) 0.2664(3) 0.2050(2) 0.0375(6) Uani 1 1 d . . . . .
H23 H 0.6907 0.3553 0.1864 0.045 Uiso 1 1 calc R U . . .
C29 C 0.7212(3) 0.9664(3) 0.0542(2) 0.0493(8) Uani 1 1 d . . . . .
H29 H 0.7193 1.0461 0.0138 0.059 Uiso 1 1 calc R U . . .
B1 B 0.8850(2) 0.5104(2) 0.15401(18) 0.0240(5) Uani 1 1 d . . . . .
C16 C 0.8613(3) 0.1424(3) 0.4603(2) 0.0480(8) Uani 1 1 d . . . . .
H16 H 0.8960 0.1125 0.5165 0.058 Uiso 1 1 calc R U . . .
C21 C 0.7950(3) 0.3245(3) 0.5670(2) 0.0477(8) Uani 1 1 d . . . . .
H21A H 0.7115 0.3424 0.5536 0.072 Uiso 1 1 calc R U . . .
H21B H 0.8212 0.3768 0.5999 0.072 Uiso 1 1 calc R U . . .
H21C H 0.8006 0.2405 0.6047 0.072 Uiso 1 1 calc R U . . .
C24 C 0.7845(3) 0.2376(3) 0.1301(2) 0.0489(8) Uani 1 1 d . . . . .
H24A H 0.8649 0.2709 0.1277 0.073 Uiso 1 1 calc R U . . .
H24B H 0.7522 0.2730 0.0712 0.073 Uiso 1 1 calc R U . . .
H24C H 0.7896 0.1504 0.1435 0.073 Uiso 1 1 calc R U . . .
C22 C 1.0084(3) 0.3286(4) 0.4972(2) 0.0553(9) Uani 1 1 d . . . . .
H22A H 1.0193 0.2474 0.5383 0.083 Uiso 1 1 calc R U . . .
H22B H 1.0309 0.3873 0.5258 0.083 Uiso 1 1 calc R U . . .
H22C H 1.0593 0.3402 0.4399 0.083 Uiso 1 1 calc R U . . .
C45A C 0.8208(13) -0.0754(13) 0.6892(10) 0.054(3) Uani 0.458(15) 1 d . U P A 1
H45A H 0.8654 -0.0041 0.6477 0.064 Uiso 0.458(15) 1 calc R U P A 1
H45B H 0.7954 -0.1238 0.6521 0.064 Uiso 0.458(15) 1 calc R U P A 1
C17 C 0.8328(3) 0.0641(3) 0.4155(2) 0.0526(9) Uani 1 1 d . . . . .
H17 H 0.8479 -0.0191 0.4409 0.063 Uiso 1 1 calc R U . . .
C36 C 0.9624(4) 0.8388(3) 0.2601(2) 0.0555(9) Uani 1 1 d . . . . .
H36A H 0.9655 0.9247 0.2262 0.083 Uiso 1 1 calc R U . . .
H36B H 1.0378 0.8151 0.2882 0.083 Uiso 1 1 calc R U . . .
H36C H 0.8948 0.8221 0.3077 0.083 Uiso 1 1 calc R U . . .
C34 C 0.4082(3) 0.7509(3) 0.2170(2) 0.0501(8) Uani 1 1 d . . . . .
H34A H 0.4422 0.7460 0.2739 0.075 Uiso 1 1 calc R U . . .
H34B H 0.3354 0.7006 0.2308 0.075 Uiso 1 1 calc R U . . .
H34C H 0.3877 0.8342 0.1858 0.075 Uiso 1 1 calc R U . . .
C37 C 1.0545(3) 0.7823(3) 0.1241(3) 0.0553(9) Uani 1 1 d . . . . .
H37A H 1.0369 0.7433 0.0795 0.083 Uiso 1 1 calc R U . . .
H37B H 1.1249 0.7449 0.1544 0.083 Uiso 1 1 calc R U . . .
H37C H 1.0711 0.8677 0.0930 0.083 Uiso 1 1 calc R U . . .
O2 O 0.9003(4) -0.1474(4) 0.7561(3) 0.1134(13) Uani 1 1 d . . . . .
C38 C 0.5055(4) 0.8267(4) 0.4554(3) 0.0689(11) Uani 1 1 d . . . . .
H38A H 0.4186 0.8447 0.4608 0.083 Uiso 1 1 calc R U . . .
H38B H 0.5405 0.8730 0.3934 0.083 Uiso 1 1 calc R U . . .
C25 C 0.5771(4) 0.2088(4) 0.2136(3) 0.0722(12) Uani 1 1 d . . . . .
H25A H 0.5853 0.1216 0.2296 0.108 Uiso 1 1 calc R U . . .
H25B H 0.5419 0.2396 0.1554 0.108 Uiso 1 1 calc R U . . .
H25C H 0.5246 0.2283 0.2613 0.108 Uiso 1 1 calc R U . . .
C42 C 0.8450(4) -0.1412(3) 0.8473(3) 0.0596(9) Uani 1 1 d . . . . .
H42A H 0.8447 -0.2207 0.8946 0.071 Uiso 1 1 calc R U . . .
H42B H 0.8884 -0.0827 0.8672 0.071 Uiso 1 1 calc R U . . .
C41 C 0.6225(4) 0.6660(4) 0.5231(3) 0.0646(11) Uani 1 1 d . . . . .
H41A H 0.5950 0.6224 0.5875 0.078 Uiso 1 1 calc R U . A 1
H41B H 0.6770 0.6137 0.4986 0.078 Uiso 1 1 calc R U . A 1
C44 C 0.7270(5) -0.0415(5) 0.7298(4) 0.0908(16) Uani 1 1 d . . . . .
H44A H 0.6535 -0.0613 0.7064 0.109 Uiso 1 1 calc R U . A 1
H44B H 0.7302 0.0465 0.7171 0.109 Uiso 1 1 calc R U . A 1
C39 C 0.5662(5) 0.8598(4) 0.5246(4) 0.0866(16) Uani 1 1 d . . . . .
H39A H 0.5208 0.8342 0.5858 0.104 Uiso 1 1 calc R U . A 1
H39B H 0.5874 0.9461 0.5061 0.104 Uiso 1 1 calc R U . A 1
C43 C 0.7220(5) -0.1014(6) 0.8281(4) 0.111(2) Uani 1 1 d . . . . .
H43A H 0.6659 -0.1709 0.8466 0.134 Uiso 1 1 calc R U . . .
H43B H 0.6942 -0.0453 0.8617 0.134 Uiso 1 1 calc R U . . .
C40A C 0.6816(9) 0.7749(9) 0.5158(12) 0.076(4) Uani 0.458(15) 1 d . . P A 1
H40A H 0.7303 0.8071 0.4564 0.091 Uiso 0.458(15) 1 calc R U P A 1
H40B H 0.7335 0.7647 0.5657 0.091 Uiso 0.458(15) 1 calc R U P A 1
C40B C 0.6282(10) 0.7450(8) 0.5797(7) 0.063(3) Uani 0.542(15) 1 d . . P A 2
H40C H 0.7125 0.7616 0.5869 0.075 Uiso 0.542(15) 1 calc R U P A 2
H40D H 0.5844 0.7094 0.6407 0.075 Uiso 0.542(15) 1 calc R U P A 2
C45B C 0.8502(8) -0.0523(8) 0.6902(7) 0.038(2) Uani 0.542(15) 1 d . U P A 2
H45C H 0.8493 -0.0705 0.6322 0.045 Uiso 0.542(15) 1 calc R U P A 2
H45D H 0.8965 0.0229 0.6785 0.045 Uiso 0.542(15) 1 calc R U P A 2
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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
C11 N1 C13 110.1(2) . . ?
C11 N1 C14 129.3(2) . . ?
C13 N1 C14 120.6(2) . . ?
C11 N2 C12 110.5(2) . . ?
C11 N2 C26 127.4(2) . . ?
C12 N2 C26 122.1(2) . . ?
C41 O1 C38 106.9(3) . . ?
C3 C2 C1 123.7(2) . . ?
C3 C2 H3 118.2 . . ?
C1 C2 H3 118.2 . . ?
C5 C4 C9 120.5(2) . . ?
C5 C4 C3 120.3(2) . . ?
C9 C4 C3 119.1(2) . . ?
N2 C11 N1 104.7(2) . . ?
N2 C11 B1 127.9(2) . . ?
N1 C11 B1 127.4(2) . . ?
C31 C26 C27 122.6(2) . . ?
C31 C26 N2 120.0(2) . . ?
C27 C26 N2 117.3(2) . . ?
C2 C1 C10 118.0(2) . . ?
C2 C1 B1 121.8(2) . . ?
C10 C1 B1 120.0(2) . . ?
C12 C13 N1 107.3(2) . . ?
C12 C13 H13 126.4 . . ?
N1 C13 H13 126.4 . . ?
C4 C9 C10 120.1(2) . . ?
C4 C9 C8 117.9(2) . . ?
C10 C9 C8 122.0(2) . . ?
C10 C10 C9 121.6(3) 2_765 . ?
C10 C10 C1 119.6(3) 2_765 . ?
C9 C10 C1 118.8(2) . . ?
C13 C12 N2 107.5(2) . . ?
C13 C12 H12 126.3 . . ?
N2 C12 H12 126.3 . . ?
C7 C8 C9 118.4(2) . . ?
C7 C8 B1 124.2(2) . 2_765 ?
C9 C8 B1 117.3(2) . 2_765 ?
C7 C6 C5 119.3(2) . . ?
C7 C6 H10 120.3 . . ?
C5 C6 H10 120.3 . . ?
C19 C14 C15 122.9(2) . . ?
C19 C14 N1 119.8(2) . . ?
C15 C14 N1 116.9(2) . . ?
C6 C5 C4 121.0(2) . . ?
C6 C5 H11 119.5 . . ?
C4 C5 H11 119.5 . . ?
C2 C3 C4 120.3(2) . . ?
C2 C3 H4 119.8 . . ?
C4 C3 H4 119.8 . . ?
C6 C7 C8 122.8(2) . . ?
C6 C7 H9 118.6 . . ?
C8 C7 H9 118.6 . . ?
C28 C27 C26 116.6(3) . . ?
C28 C27 C32 118.8(2) . . ?
C26 C27 C32 124.6(2) . . ?
C26 C31 C30 117.5(2) . . ?
C26 C31 C35 124.7(2) . . ?
C30 C31 C35 117.7(2) . . ?
C14 C19 C18 117.2(3) . . ?
C14 C19 C23 125.0(2) . . ?
C18 C19 C23 117.8(3) . . ?
C16 C15 C14 117.3(3) . . ?
C16 C15 C20 118.0(3) . . ?
C14 C15 C20 124.7(2) . . ?
C29 C30 C31 121.1(3) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 H30 119.4 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C27 C32 C33 111.4(2) . . ?
C27 C32 C34 111.2(2) . . ?
C33 C32 C34 109.0(2) . . ?
C27 C32 H32 108.4 . . ?
C33 C32 H32 108.4 . . ?
C34 C32 H32 108.4 . . ?
C15 C20 C21 111.4(3) . . ?
C15 C20 C22 111.4(3) . . ?
C21 C20 C22 109.9(2) . . ?
C15 C20 H20 108.0 . . ?
C21 C20 H20 108.0 . . ?
C22 C20 H20 108.0 . . ?
C31 C35 C36 109.3(2) . . ?
C31 C35 C37 111.8(2) . . ?
C36 C35 C37 111.7(3) . . ?
C31 C35 H35 107.9 . . ?
C36 C35 H35 107.9 . . ?
C37 C35 H35 107.9 . . ?
C17 C18 C19 121.1(3) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C29 C28 C27 122.0(3) . . ?
C29 C28 H28 119.0 . . ?
C27 C28 H28 119.0 . . ?
C19 C23 C25 111.9(3) . . ?
C19 C23 C24 110.9(2) . . ?
C25 C23 C24 110.3(3) . . ?
C19 C23 H23 107.9 . . ?
C25 C23 H23 107.9 . . ?
C24 C23 H23 107.9 . . ?
C30 C29 C28 120.2(3) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C1 B1 C8 119.4(2) . 2_765 ?
C1 B1 C11 120.6(2) . . ?
C8 B1 C11 120.0(2) 2_765 . ?
C17 C16 C15 121.2(3) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C44 C45A O2 110.7(10) . . ?
C44 C45A H45A 109.5 . . ?
O2 C45A H45A 109.5 . . ?
C44 C45A H45B 109.5 . . ?
O2 C45A H45B 109.5 . . ?
H45A C45A H45B 108.1 . . ?
C16 C17 C18 120.3(3) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C45B O2 C42 105.8(5) . . ?
C45A O2 C42 105.2(6) . . ?
O1 C38 C39 108.0(3) . . ?
O1 C38 H38A 110.1 . . ?
C39 C38 H38A 110.1 . . ?
O1 C38 H38B 110.1 . . ?
C39 C38 H38B 110.1 . . ?
H38A C38 H38B 108.4 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C43 C42 O2 102.5(4) . . ?
C43 C42 H42A 111.3 . . ?
O2 C42 H42A 111.3 . . ?
C43 C42 H42B 111.3 . . ?
O2 C42 H42B 111.3 . . ?
H42A C42 H42B 109.2 . . ?
C40A C41 O1 105.3(5) . . ?
O1 C41 C40B 108.4(4) . . ?
C40A C41 H41A 110.7 . . ?
O1 C41 H41A 110.7 . . ?
C40A C41 H41B 110.7 . . ?
O1 C41 H41B 110.7 . . ?
H41A C41 H41B 108.8 . . ?
C45A C44 C43 110.1(7) . . ?
C43 C44 C45B 107.9(5) . . ?
C45A C44 H44A 109.6 . . ?
C43 C44 H44A 109.6 . . ?
C45A C44 H44B 109.6 . . ?
C43 C44 H44B 109.6 . . ?
H44A C44 H44B 108.2 . . ?
C38 C39 C40B 106.0(4) . . ?
C38 C39 C40A 92.5(6) . . ?
C38 C39 H39A 113.2 . . ?
C40A C39 H39A 113.2 . . ?
C38 C39 H39B 113.2 . . ?
C40A C39 H39B 113.2 . . ?
H39A C39 H39B 110.6 . . ?
C44 C43 C42 106.2(4) . . ?
C44 C43 H43A 110.5 . . ?
C42 C43 H43A 110.5 . . ?
C44 C43 H43B 110.5 . . ?
C42 C43 H43B 110.5 . . ?
H43A C43 H43B 108.7 . . ?
C41 C40A C39 100.8(6) . . ?
C41 C40A H40A 111.6 . . ?
C39 C40A H40A 111.6 . . ?
C41 C40A H40B 111.6 . . ?
C39 C40A H40B 111.6 . . ?
H40A C40A H40B 109.4 . . ?
C41 C40B C39 102.8(5) . . ?
C41 C40B H40C 111.2 . . ?
C39 C40B H40C 111.2 . . ?
C41 C40B H40D 111.2 . . ?
C39 C40B H40D 111.2 . . ?
H40C C40B H40D 109.1 . . ?
O2 C45B C44 104.8(6) . . ?
O2 C45B H45C 110.8 . . ?
C44 C45B H45C 110.8 . . ?
O2 C45B H45D 110.8 . . ?
C44 C45B H45D 110.8 . . ?
H45C C45B H45D 108.9 . . ?
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 C11 1.365(3) . ?
N1 C13 1.392(3) . ?
N1 C14 1.458(3) . ?
N2 C11 1.364(3) . ?
N2 C12 1.383(3) . ?
N2 C26 1.455(3) . ?
O1 C41 1.428(4) . ?
O1 C38 1.434(4) . ?
C2 C3 1.348(3) . ?
C2 C1 1.425(3) . ?
C2 H3 0.9500 . ?
C4 C5 1.393(3) . ?
C4 C9 1.436(3) . ?
C4 C3 1.438(3) . ?
C11 B1 1.590(3) . ?
C26 C31 1.396(4) . ?
C26 C27 1.405(4) . ?
C1 C10 1.456(3) . ?
C1 B1 1.485(4) . ?
C13 C12 1.332(4) . ?
C13 H13 0.9500 . ?
C9 C10 1.443(3) . ?
C9 C8 1.444(3) . ?
C10 C10 1.431(4) 2_765 ?
C12 H12 0.9500 . ?
C8 C7 1.403(3) . ?
C8 B1 1.516(4) 2_765 ?
C6 C7 1.380(4) . ?
C6 C5 1.391(4) . ?
C6 H10 0.9500 . ?
C14 C19 1.392(4) . ?
C14 C15 1.408(4) . ?
C5 H11 0.9500 . ?
C3 H4 0.9500 . ?
C7 H9 0.9500 . ?
C27 C28 1.396(4) . ?
C27 C32 1.518(4) . ?
C31 C30 1.403(4) . ?
C31 C35 1.507(4) . ?
C19 C18 1.401(4) . ?
C19 C23 1.521(4) . ?
C15 C16 1.395(4) . ?
C15 C20 1.516(4) . ?
C30 C29 1.365(4) . ?
C30 H30 0.9500 . ?
C33 C32 1.530(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C32 C34 1.538(4) . ?
C32 H32 1.0000 . ?
C20 C21 1.534(4) . ?
C20 C22 1.535(4) . ?
C20 H20 1.0000 . ?
C35 C36 1.519(4) . ?
C35 C37 1.534(4) . ?
C35 H35 1.0000 . ?
C18 C17 1.386(5) . ?
C18 H18 0.9500 . ?
C28 C29 1.374(5) . ?
C28 H28 0.9500 . ?
C23 C25 1.531(5) . ?
C23 C24 1.535(4) . ?
C23 H23 1.0000 . ?
C29 H29 0.9500 . ?
B1 C8 1.515(4) 2_765 ?
C16 C17 1.376(5) . ?
C16 H16 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C45A C44 1.290(15) . ?
C45A O2 1.477(14) . ?
C45A H45A 0.9900 . ?
C45A H45B 0.9900 . ?
C17 H17 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
O2 C45B 1.406(10) . ?
O2 C42 1.510(6) . ?
C38 C39 1.479(6) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C42 C43 1.470(7) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C41 C40A 1.419(11) . ?
C41 C40B 1.472(8) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C44 C43 1.462(7) . ?
C44 C45B 1.470(11) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C39 C40B 1.543(8) . ?
C39 C40A 1.635(12) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C40A H40A 0.9900 . ?
C40A H40B 0.9900 . ?
C40B H40C 0.9900 . ?
C40B H40D 0.9900 . ?
C45B H45C 0.9900 . ?
C45B H45D 0.9900 . ?
