#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:02:32 +0300 (Sat, 05 Jun 2021) $
#$Revision: 265935 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/05/1560530.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_1560530
loop_
_publ_author_name
'Zhang, Jie'
'Xie, Zuowei'
_publ_section_title
;
 Tandem [4 + 2]/[2 + 2] cycloaddition of o-carboryne with enynes: facile
 construction of carborane-fused tricyclics
;
_journal_issue                   15
_journal_name_full               'Chemical Science'
_journal_page_first              5616
_journal_page_last               5620
_journal_paper_doi               10.1039/D0SC07047E
_journal_volume                  12
_journal_year                    2021
_chemical_formula_sum            'C44 H60 B20'
_chemical_formula_weight         805.12
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2020-12-23 deposited with the CCDC.	2021-02-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.0010(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.4361(6)
_cell_length_b                   19.1205(10)
_cell_length_c                   21.4742(9)
_cell_measurement_reflns_used    800
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      15
_cell_volume                     4684.2(4)
_computing_cell_refinement       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_collection       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_reduction        'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'BRUKER D8VENTURE DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            111051
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.248
_diffrn_reflns_theta_min         2.233
_exptl_absorpt_coefficient_mu    0.058
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6556
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_description       block
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.241
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         8457
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0526
_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)+(0.0923P)²+1.2953P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1472
_refine_ls_wR_factor_ref         0.1633
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6767
_reflns_number_total             8457
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc07047e2.cif
_cod_data_source_block           3i
_cod_depositor_comments
'Adding full bibliography for 1560527--1560539.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1560530
_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   0.972
_shelx_estimated_absorpt_t_max   0.983
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
C1 C 1.03808(13) 0.77190(8) 0.08174(7) 0.0374(4) Uani 1 1 d . . . . .
C2 C 0.95322(13) 0.83806(8) 0.05691(7) 0.0368(4) Uani 1 1 d . . . . .
C11 C 0.62728(14) 0.62518(9) 0.21205(7) 0.0394(4) Uani 1 1 d . . . . .
C12 C 0.52780(14) 0.67902(9) 0.17932(7) 0.0405(4) Uani 1 1 d . . . . .
C21 C 0.97672(13) 0.71318(8) 0.11262(7) 0.0365(3) Uani 1 1 d . . . . .
C22 C 1.03807(15) 0.64297(9) 0.11604(9) 0.0496(4) Uani 1 1 d . . . . .
H22A H 1.0070 0.6161 0.1494 0.060 Uiso 1 1 calc R U . . .
H22B H 1.1206 0.6509 0.1273 0.060 Uiso 1 1 calc R U . . .
C23 C 1.02733(18) 0.59846(11) 0.05593(11) 0.0650(6) Uani 1 1 d . . . . .
H23A H 1.0507 0.6272 0.0217 0.078 Uiso 1 1 calc R U . . .
H23B H 1.0830 0.5602 0.0609 0.078 Uiso 1 1 calc R U . . .
C24 C 0.90905(18) 0.56814(9) 0.03749(10) 0.0549(5) Uani 1 1 d . . . . .
C25 C 0.8554(2) 0.58168(11) -0.02058(10) 0.0680(6) Uani 1 1 d . . . . .
H25A H 0.8914 0.6121 -0.0472 0.082 Uiso 1 1 calc R U . . .
C26 C 0.7510(2) 0.55187(14) -0.04034(13) 0.0798(7) Uani 1 1 d . . . . .
H26A H 0.7165 0.5624 -0.0797 0.096 Uiso 1 1 calc R U . . .
C27 C 0.6973(2) 0.50671(15) -0.00258(14) 0.0869(8) Uani 1 1 d . . . . .
H27A H 0.6267 0.4857 -0.0162 0.104 Uiso 1 1 calc R U . . .
C28 C 0.7490(2) 0.49222(14) 0.05657(14) 0.0859(8) Uani 1 1 d . . . . .
H28A H 0.7127 0.4616 0.0828 0.103 Uiso 1 1 calc R U . . .
C29 C 0.8538(2) 0.52317(11) 0.07642(11) 0.0691(6) Uani 1 1 d . . . . .
H29A H 0.8875 0.5138 0.1162 0.083 Uiso 1 1 calc R U . . .
C30 C 0.82177(13) 0.83278(8) 0.06421(7) 0.0382(4) Uani 1 1 d . . . . .
H30A H 0.7844 0.8126 0.0265 0.046 Uiso 1 1 calc R U . . .
H30B H 0.7906 0.8796 0.0685 0.046 Uiso 1 1 calc R U . . .
C31 C 0.78923(13) 0.78866(8) 0.12038(7) 0.0348(3) Uani 1 1 d . . . . .
C32 C 0.77387(15) 0.83320(9) 0.17887(8) 0.0424(4) Uani 1 1 d . . . . .
H32A H 0.8495 0.8523 0.1934 0.051 Uiso 1 1 calc R U . . .
H32B H 0.7478 0.8031 0.2116 0.051 Uiso 1 1 calc R U . . .
C33 C 0.68521(18) 0.89430(10) 0.16827(9) 0.0541(5) Uani 1 1 d . . . . .
H33A H 0.7290 0.9374 0.1650 0.065 Uiso 1 1 calc R U . . .
H33B H 0.6410 0.8869 0.1286 0.065 Uiso 1 1 calc R U . . .
C34 C 0.59953(17) 0.90370(9) 0.21801(9) 0.0501(4) Uani 1 1 d . . . . .
C35 C 0.4909(2) 0.93238(13) 0.20172(11) 0.0706(6) Uani 1 1 d . . . . .
H35A H 0.4729 0.9464 0.1607 0.085 Uiso 1 1 calc R U . . .
C36 C 0.4089(2) 0.94067(16) 0.24481(13) 0.0895(8) Uani 1 1 d . . . . .
H36A H 0.3365 0.9605 0.2328 0.107 Uiso 1 1 calc R U . . .
C37 C 0.4329(2) 0.92010(16) 0.30500(13) 0.0886(8) Uani 1 1 d . . . . .
H37A H 0.3767 0.9251 0.3340 0.106 Uiso 1 1 calc R U . . .
C38 C 0.5406(2) 0.89200(14) 0.32267(11) 0.0805(7) Uani 1 1 d . . . . .
H38A H 0.5576 0.8780 0.3638 0.097 Uiso 1 1 calc R U . . .
C39 C 0.6239(2) 0.88439(12) 0.27950(10) 0.0644(6) Uani 1 1 d . . . . .
H39A H 0.6971 0.8661 0.2920 0.077 Uiso 1 1 calc R U . . .
C40 C 0.87092(13) 0.72588(8) 0.13307(6) 0.0334(3) Uani 1 1 d . . . . .
C41 C 0.77168(13) 0.68354(8) 0.15225(7) 0.0342(3) Uani 1 1 d . . . . .
C42 C 0.75216(14) 0.64062(8) 0.19933(7) 0.0368(3) Uani 1 1 d . . . . .
C43 C 0.84533(15) 0.61076(9) 0.24505(7) 0.0417(4) Uani 1 1 d . . . . .
H43A H 0.9128 0.5976 0.2227 0.050 Uiso 1 1 calc R U . . .
H43B H 0.8152 0.5688 0.2636 0.050 Uiso 1 1 calc R U . . .
C44 C 0.88448(17) 0.66227(10) 0.29707(9) 0.0515(4) Uani 1 1 d . . . . .
H44A H 0.9244 0.7015 0.2792 0.062 Uiso 1 1 calc R U . . .
H44B H 0.8161 0.6802 0.3161 0.062 Uiso 1 1 calc R U . . .
C45 C 0.96538(15) 0.62807(9) 0.34647(8) 0.0435(4) Uani 1 1 d . . . . .
C46 C 1.08128(16) 0.61562(11) 0.33664(10) 0.0576(5) Uani 1 1 d . . . . .
H46A H 1.1105 0.6296 0.2993 0.069 Uiso 1 1 calc R U . . .
C47 C 1.15459(17) 0.58291(12) 0.38108(12) 0.0671(6) Uani 1 1 d . . . . .
H47A H 1.2324 0.5746 0.3734 0.081 Uiso 1 1 calc R U . . .
C48 C 1.1134(2) 0.56264(11) 0.43639(11) 0.0676(6) Uani 1 1 d . . . . .
H48A H 1.1628 0.5406 0.4665 0.081 Uiso 1 1 calc R U . . .
C49 C 0.9989(2) 0.57495(12) 0.44707(10) 0.0680(6) Uani 1 1 d . . . . .
H49A H 0.9705 0.5614 0.4848 0.082 Uiso 1 1 calc R U . . .
C50 C 0.92518(17) 0.60725(11) 0.40246(9) 0.0567(5) Uani 1 1 d . . . . .
H50A H 0.8473 0.6151 0.4103 0.068 Uiso 1 1 calc R U . . .
C51 C 0.68552(13) 0.72952(8) 0.11253(7) 0.0347(3) Uani 1 1 d . . . . .
C52 C 0.56895(14) 0.74156(9) 0.14245(7) 0.0398(4) Uani 1 1 d . . . . .
H52A H 0.5775 0.7816 0.1702 0.048 Uiso 1 1 calc R U . . .
H52B H 0.5090 0.7529 0.1098 0.048 Uiso 1 1 calc R U . . .
C53 C 0.66842(14) 0.70288(9) 0.04471(7) 0.0384(4) Uani 1 1 d . . . . .
H53A H 0.7441 0.7034 0.0269 0.046 Uiso 1 1 calc R U . . .
H53B H 0.6429 0.6545 0.0458 0.046 Uiso 1 1 calc R U . . .
C54 C 0.58138(15) 0.74329(10) 0.00077(8) 0.0474(4) Uani 1 1 d . . . . .
H54A H 0.5031 0.7385 0.0150 0.057 Uiso 1 1 calc R U . . .
H54B H 0.6017 0.7926 0.0017 0.057 Uiso 1 1 calc R U . . .
C55 C 0.58261(17) 0.71643(9) -0.06510(8) 0.0491(4) Uani 1 1 d . . . . .
C56 C 0.6758(2) 0.72966(12) -0.10073(9) 0.0676(6) Uani 1 1 d . . . . .
H56A H 0.7378 0.7571 -0.0844 0.081 Uiso 1 1 calc R U . . .
C57 C 0.6786(3) 0.70306(18) -0.15994(12) 0.1016(10) Uani 1 1 d . . . . .
H57A H 0.7421 0.7128 -0.1834 0.122 Uiso 1 1 calc R U . . .
C58 C 0.5894(5) 0.6626(2) -0.18457(13) 0.1213(15) Uani 1 1 d . . . . .
H58A H 0.5926 0.6438 -0.2243 0.146 Uiso 1 1 calc R U . . .
C59 C 0.4954(4) 0.64975(18) -0.15086(17) 0.1162(12) Uani 1 1 d . . . . .
H59A H 0.4333 0.6231 -0.1682 0.139 Uiso 1 1 calc R U . . .
C60 C 0.4913(2) 0.67594(13) -0.09086(11) 0.0794(7) Uani 1 1 d . . . . .
H60A H 0.4272 0.6663 -0.0679 0.095 Uiso 1 1 calc R U . . .
B3 B 1.04920(17) 0.85093(11) 0.12140(9) 0.0443(4) Uani 1 1 d . . . . .
H3 H 1.0222 0.8588 0.1691 0.053 Uiso 1 1 calc R U . . .
B4 B 1.17488(17) 0.80218(12) 0.10667(10) 0.0506(5) Uani 1 1 d . . . . .
H4 H 1.2300 0.7781 0.1448 0.061 Uiso 1 1 calc R U . . .
B5 B 1.15055(17) 0.76032(12) 0.03331(10) 0.0487(5) Uani 1 1 d . . . . .
H5 H 1.1905 0.7094 0.0240 0.058 Uiso 1 1 calc R U . . .
B6 B 1.00802(17) 0.78218(11) 0.00238(9) 0.0429(4) Uani 1 1 d . . . . .
H6 H 0.9544 0.7456 -0.0270 0.051 Uiso 1 1 calc R U . . .
B7 B 1.02758(18) 0.91592(11) 0.06343(10) 0.0489(5) Uani 1 1 d . . . . .
H7 H 0.9864 0.9664 0.0732 0.059 Uiso 1 1 calc R U . . .
B8 B 1.1708(2) 0.89412(13) 0.09400(11) 0.0568(6) Uani 1 1 d . . . . .
H8 H 1.2243 0.9306 0.1236 0.068 Uiso 1 1 calc R U . . .
B9 B 1.23405(19) 0.83818(13) 0.03962(11) 0.0580(6) Uani 1 1 d . . . . .
H9 H 1.3289 0.8383 0.0340 0.070 Uiso 1 1 calc R U . . .
B10 B 1.12954(19) 0.82559(13) -0.02522(10) 0.0543(5) Uani 1 1 d . . . . .
H10 H 1.1559 0.8176 -0.0730 0.065 Uiso 1 1 calc R U . . .
B11 B 1.00183(18) 0.87380(11) -0.00965(9) 0.0470(5) Uani 1 1 d . . . . .
H11 H 0.9437 0.8970 -0.0471 0.056 Uiso 1 1 calc R U . . .
B12 B 1.14253(19) 0.90855(13) 0.01242(11) 0.0573(6) Uani 1 1 d . . . . .
H12 H 1.1776 0.9543 -0.0111 0.069 Uiso 1 1 calc R U . . .
B13 B 0.53621(18) 0.59510(11) 0.15000(9) 0.0461(5) Uani 1 1 d . . . . .
H13 H 0.5657 0.5821 0.1037 0.055 Uiso 1 1 calc R U . . .
B14 B 0.5719(2) 0.54198(12) 0.21620(10) 0.0529(5) Uani 1 1 d . . . . .
H14 H 0.6252 0.4944 0.2130 0.064 Uiso 1 1 calc R U . . .
B15 B 0.58482(19) 0.59633(12) 0.28350(10) 0.0528(5) Uani 1 1 d . . . . .
H15 H 0.6459 0.5834 0.3237 0.063 Uiso 1 1 calc R U . . .
B16 B 0.55943(18) 0.68396(12) 0.25953(9) 0.0465(5) Uani 1 1 d . . . . .
H16 H 0.6042 0.7281 0.2839 0.056 Uiso 1 1 calc R U . . .
B17 B 0.40044(18) 0.63536(13) 0.15879(10) 0.0537(5) Uani 1 1 d . . . . .
H17 H 0.3412 0.6486 0.1179 0.064 Uiso 1 1 calc R U . . .
B18 B 0.4245(2) 0.54789(14) 0.18368(11) 0.0629(6) Uani 1 1 d . . . . .
H18 H 0.3801 0.5034 0.1596 0.075 Uiso 1 1 calc R U . . .
B19 B 0.4538(2) 0.54852(15) 0.26590(12) 0.0676(7) Uani 1 1 d . . . . .
H19 H 0.4285 0.5045 0.2951 0.081 Uiso 1 1 calc R U . . .
B20 B 0.4470(2) 0.63680(15) 0.29208(10) 0.0626(6) Uani 1 1 d . . . . .
H20 H 0.4172 0.6502 0.3382 0.075 Uiso 1 1 calc R U . . .
B21 B 0.41399(19) 0.69050(14) 0.22593(10) 0.0556(6) Uani 1 1 d . . . . .
H21 H 0.3636 0.7393 0.2285 0.067 Uiso 1 1 calc R U . . .
B22 B 0.3482(2) 0.60667(16) 0.23021(11) 0.0676(7) Uani 1 1 d . . . . .
H22 H 0.2540 0.6006 0.2361 0.081 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C21 C1 C2 115.51(12) . . ?
C21 C1 B4 123.87(13) . . ?
C2 C1 B4 110.03(13) . . ?
C21 C1 B5 124.15(14) . . ?
C2 C1 B5 110.38(12) . . ?
B4 C1 B5 61.96(12) . . ?
C21 C1 B6 116.99(13) . . ?
C2 C1 B6 61.59(10) . . ?
B4 C1 B6 112.56(13) . . ?
B5 C1 B6 61.62(11) . . ?
C21 C1 B3 117.04(13) . . ?
C2 C1 B3 60.98(10) . . ?
B4 C1 B3 61.29(11) . . ?
B5 C1 B3 112.08(13) . . ?
B6 C1 B3 112.84(13) . . ?
C30 C2 C1 118.35(13) . . ?
C30 C2 B11 119.47(13) . . ?
C1 C2 B11 110.85(12) . . ?
C30 C2 B7 122.37(14) . . ?
C1 C2 B7 111.09(12) . . ?
B11 C2 B7 62.20(11) . . ?
C30 C2 B3 120.24(13) . . ?
C1 C2 B3 61.67(10) . . ?
B11 C2 B3 112.85(13) . . ?
B7 C2 B3 61.72(11) . . ?
C30 C2 B6 115.70(13) . . ?
C1 C2 B6 61.09(10) . . ?
B11 C2 B6 61.86(11) . . ?
B7 C2 B6 112.92(13) . . ?
B3 C2 B6 112.99(13) . . ?
C42 C11 C12 115.78(13) . . ?
C42 C11 B14 123.39(14) . . ?
C12 C11 B14 110.71(13) . . ?
C42 C11 B13 117.00(13) . . ?
C12 C11 B13 61.37(11) . . ?
B14 C11 B13 61.84(11) . . ?
C42 C11 B15 123.56(14) . . ?
C12 C11 B15 110.34(13) . . ?
B14 C11 B15 62.07(12) . . ?
B13 C11 B15 112.67(14) . . ?
C42 C11 B16 116.68(14) . . ?
C12 C11 B16 61.60(10) . . ?
B14 C11 B16 112.82(14) . . ?
B13 C11 B16 113.42(13) . . ?
B15 C11 B16 61.41(12) . . ?
C52 C12 C11 118.69(13) . . ?
C52 C12 B17 122.45(14) . . ?
C11 C12 B17 110.73(14) . . ?
C52 C12 B21 118.53(15) . . ?
C11 C12 B21 111.11(13) . . ?
B17 C12 B21 62.89(12) . . ?
C52 C12 B13 120.74(13) . . ?
C11 C12 B13 61.51(10) . . ?
B17 C12 B13 61.38(12) . . ?
B21 C12 B13 113.34(15) . . ?
C52 C12 B16 114.90(14) . . ?
C11 C12 B16 61.53(10) . . ?
B17 C12 B16 113.38(13) . . ?
B21 C12 B16 61.79(11) . . ?
B13 C12 B16 113.49(13) . . ?
C40 C21 C1 118.04(14) . . ?
C40 C21 C22 124.87(15) . . ?
C1 C21 C22 117.05(13) . . ?
C21 C22 C23 116.02(16) . . ?
C24 C23 C22 116.84(16) . . ?
C25 C24 C29 118.1(2) . . ?
C25 C24 C23 120.2(2) . . ?
C29 C24 C23 121.5(2) . . ?
C26 C25 C24 121.9(2) . . ?
C27 C26 C25 120.1(3) . . ?
C26 C27 C28 119.3(2) . . ?
C29 C28 C27 120.2(2) . . ?
C28 C29 C24 120.3(2) . . ?
C2 C30 C31 114.26(12) . . ?
C40 C31 C32 113.04(12) . . ?
C40 C31 C30 113.00(12) . . ?
C32 C31 C30 112.59(13) . . ?
C40 C31 C51 84.59(11) . . ?
C32 C31 C51 110.06(12) . . ?
C30 C31 C51 120.70(12) . . ?
C31 C32 C33 114.04(14) . . ?
C34 C33 C32 115.79(15) . . ?
C35 C34 C39 117.81(18) . . ?
C35 C34 C33 119.01(18) . . ?
C39 C34 C33 123.18(18) . . ?
C36 C35 C34 121.4(2) . . ?
C37 C36 C35 120.4(2) . . ?
C36 C37 C38 119.6(2) . . ?
C37 C38 C39 120.2(2) . . ?
C34 C39 C38 120.7(2) . . ?
C21 C40 C41 136.27(14) . . ?
C21 C40 C31 129.60(14) . . ?
C41 C40 C31 90.47(11) . . ?
C42 C41 C40 136.23(14) . . ?
C42 C41 C51 129.74(14) . . ?
C40 C41 C51 90.40(11) . . ?
C41 C42 C11 118.08(14) . . ?
C41 C42 C43 125.32(15) . . ?
C11 C42 C43 116.37(13) . . ?
C42 C43 C44 112.83(14) . . ?
C45 C44 C43 111.58(14) . . ?
C50 C45 C46 117.88(17) . . ?
C50 C45 C44 120.97(17) . . ?
C46 C45 C44 121.14(17) . . ?
C47 C46 C45 121.24(19) . . ?
C48 C47 C46 120.1(2) . . ?
C47 C48 C49 119.39(19) . . ?
C48 C49 C50 120.5(2) . . ?
C45 C50 C49 120.80(19) . . ?
C41 C51 C52 113.30(12) . . ?
C41 C51 C53 111.71(12) . . ?
C52 C51 C53 112.81(13) . . ?
C41 C51 C31 84.61(11) . . ?
C52 C51 C31 119.75(13) . . ?
C53 C51 C31 111.60(12) . . ?
C12 C52 C51 114.02(13) . . ?
C54 C53 C51 116.69(13) . . ?
C55 C54 C53 110.99(14) . . ?
C56 C55 C60 118.2(2) . . ?
C56 C55 C54 121.14(18) . . ?
C60 C55 C54 120.7(2) . . ?
C57 C56 C55 121.0(3) . . ?
C58 C57 C56 120.4(3) . . ?
C57 C58 C59 119.7(3) . . ?
C58 C59 C60 120.6(3) . . ?
C55 C60 C59 120.0(3) . . ?
C2 B3 C1 57.35(9) . . ?
C2 B3 B8 105.85(14) . . ?
C1 B3 B8 106.14(15) . . ?
C2 B3 B4 105.20(14) . . ?
C1 B3 B4 58.89(11) . . ?
B8 B3 B4 60.82(13) . . ?
C2 B3 B7 58.91(10) . . ?
C1 B3 B7 105.38(13) . . ?
B8 B3 B7 60.47(12) . . ?
B4 B3 B7 108.80(15) . . ?
C1 B4 B3 59.83(10) . . ?
C1 B4 B5 59.17(11) . . ?
B3 B4 B5 108.63(14) . . ?
C1 B4 B9 105.58(14) . . ?
B3 B4 B9 107.65(15) . . ?
B5 B4 B9 59.88(13) . . ?
C1 B4 B8 105.78(14) . . ?
B3 B4 B8 59.42(12) . . ?
B5 B4 B8 108.04(15) . . ?
B9 B4 B8 59.95(13) . . ?
C1 B5 B6 59.26(10) . . ?
C1 B5 B9 105.50(15) . . ?
B6 B5 B9 107.98(16) . . ?
C1 B5 B4 58.87(11) . . ?
B6 B5 B4 108.11(14) . . ?
B9 B5 B4 60.08(13) . . ?
C1 B5 B10 105.49(14) . . ?
B6 B5 B10 59.46(12) . . ?
B9 B5 B10 60.55(13) . . ?
B4 B5 B10 108.48(16) . . ?
C1 B6 C2 57.32(9) . . ?
C1 B6 B10 106.21(14) . . ?
C2 B6 B10 105.57(14) . . ?
C1 B6 B5 59.13(10) . . ?
C2 B6 B5 105.03(13) . . ?
B10 B6 B5 60.51(12) . . ?
C1 B6 B11 105.06(13) . . ?
C2 B6 B11 58.44(10) . . ?
B10 B6 B11 60.54(12) . . ?
B5 B6 B11 108.37(15) . . ?
C2 B7 B3 59.37(10) . . ?
C2 B7 B11 58.80(10) . . ?
B3 B7 B11 108.15(14) . . ?
C2 B7 B8 105.45(14) . . ?
B3 B7 B8 59.49(12) . . ?
B11 B7 B8 108.29(16) . . ?
C2 B7 B12 105.37(15) . . ?
B3 B7 B12 107.84(15) . . ?
B11 B7 B12 60.08(12) . . ?
B8 B7 B12 60.29(13) . . ?
B3 B8 B7 60.04(11) . . ?
B3 B8 B9 107.82(16) . . ?
B7 B8 B9 107.86(16) . . ?
B3 B8 B4 59.75(12) . . ?
B7 B8 B4 107.62(15) . . ?
B9 B8 B4 59.84(13) . . ?
B3 B8 B12 108.00(15) . . ?
B7 B8 B12 59.94(12) . . ?
B9 B8 B12 60.02(13) . . ?
B4 B8 B12 107.73(17) . . ?
B5 B9 B4 60.04(12) . . ?
B5 B9 B8 108.37(15) . . ?
B4 B9 B8 60.21(13) . . ?
B5 B9 B12 108.03(15) . . ?
B4 B9 B12 108.14(16) . . ?
B8 B9 B12 60.17(14) . . ?
B5 B9 B10 59.91(13) . . ?
B4 B9 B10 107.95(15) . . ?
B8 B9 B10 108.24(16) . . ?
B12 B9 B10 59.97(13) . . ?
B6 B10 B5 60.02(11) . . ?
B6 B10 B11 60.13(11) . . ?
B5 B10 B11 107.67(14) . . ?
B6 B10 B12 108.08(15) . . ?
B5 B10 B12 107.56(16) . . ?
B11 B10 B12 59.79(13) . . ?
B6 B10 B9 107.62(15) . . ?
B5 B10 B9 59.54(12) . . ?
B11 B10 B9 107.28(16) . . ?
B12 B10 B9 59.77(13) . . ?
C2 B11 B7 59.00(10) . . ?
C2 B11 B6 59.70(10) . . ?
B7 B11 B6 108.55(13) . . ?
C2 B11 B12 105.53(14) . . ?
B7 B11 B12 60.08(12) . . ?
B6 B11 B12 107.77(15) . . ?
C2 B11 B10 105.60(14) . . ?
B7 B11 B10 108.33(15) . . ?
B6 B11 B10 59.33(12) . . ?
B12 B11 B10 60.20(13) . . ?
B11 B12 B7 59.84(12) . . ?
B11 B12 B9 107.84(16) . . ?
B7 B12 B9 107.56(15) . . ?
B11 B12 B8 107.69(15) . . ?
B7 B12 B8 59.77(12) . . ?
B9 B12 B8 59.82(14) . . ?
B11 B12 B10 60.01(12) . . ?
B7 B12 B10 107.99(15) . . ?
B9 B12 B10 60.26(14) . . ?
B8 B12 B10 108.18(16) . . ?
C12 B13 C11 57.12(10) . . ?
C12 B13 B17 58.77(11) . . ?
C11 B13 B17 105.11(14) . . ?
C12 B13 B18 105.41(15) . . ?
C11 B13 B18 105.61(14) . . ?
B17 B13 B18 60.51(14) . . ?
C12 B13 B14 104.80(14) . . ?
C11 B13 B14 58.68(11) . . ?
B17 B13 B14 108.75(15) . . ?
B18 B13 B14 60.65(13) . . ?
C11 B14 B13 59.49(11) . . ?
C11 B14 B15 59.38(11) . . ?
B13 B14 B15 108.58(15) . . ?
C11 B14 B18 105.24(16) . . ?
B13 B14 B18 59.37(12) . . ?
B15 B14 B18 107.69(17) . . ?
C11 B14 B19 105.28(17) . . ?
B13 B14 B19 107.34(16) . . ?
B15 B14 B19 59.73(13) . . ?
B18 B14 B19 59.65(13) . . ?
C11 B15 B16 59.43(10) . . ?
C11 B15 B19 105.09(15) . . ?
B16 B15 B19 107.87(16) . . ?
C11 B15 B20 104.99(14) . . ?
B16 B15 B20 59.29(13) . . ?
B19 B15 B20 60.27(15) . . ?
C11 B15 B14 58.55(11) . . ?
B16 B15 B14 108.31(14) . . ?
B19 B15 B14 60.30(14) . . ?
B20 B15 B14 108.36(16) . . ?
C11 B16 C12 56.86(9) . . ?
C11 B16 B20 105.73(16) . . ?
C12 B16 B20 105.02(15) . . ?
C11 B16 B21 104.58(14) . . ?
C12 B16 B21 58.34(10) . . ?
B20 B16 B21 60.34(13) . . ?
C11 B16 B15 59.15(11) . . ?
C12 B16 B15 104.78(14) . . ?
B20 B16 B15 60.53(13) . . ?
B21 B16 B15 108.39(16) . . ?
C12 B17 B13 59.85(11) . . ?
C12 B17 B18 105.77(15) . . ?
B13 B17 B18 59.91(13) . . ?
C12 B17 B22 105.11(15) . . ?
B13 B17 B22 108.17(16) . . ?
B18 B17 B22 60.07(15) . . ?
C12 B17 B21 58.58(11) . . ?
B13 B17 B21 108.57(14) . . ?
B18 B17 B21 108.13(16) . . ?
B22 B17 B21 59.92(14) . . ?
B13 B18 B17 59.58(12) . . ?
B13 B18 B22 107.83(17) . . ?
B17 B18 B22 59.97(14) . . ?
B13 B18 B19 108.24(16) . . ?
B17 B18 B19 107.96(19) . . ?
B22 B18 B19 60.07(15) . . ?
B13 B18 B14 59.98(12) . . ?
B17 B18 B14 107.48(16) . . ?
B22 B18 B14 107.96(17) . . ?
B19 B18 B14 60.18(13) . . ?
B15 B19 B18 108.30(15) . . ?
B15 B19 B22 107.96(18) . . ?
B18 B19 B22 59.94(15) . . ?
B15 B19 B20 59.97(14) . . ?
B18 B19 B20 108.12(18) . . ?
B22 B19 B20 59.99(15) . . ?
B15 B19 B14 59.97(12) . . ?
B18 B19 B14 60.17(13) . . ?
B22 B19 B14 107.85(16) . . ?
B20 B19 B14 107.86(16) . . ?
B16 B20 B21 60.27(12) . . ?
B16 B20 B15 60.18(12) . . ?
B21 B20 B15 108.06(14) . . ?
B16 B20 B22 108.29(15) . . ?
B21 B20 B22 60.02(14) . . ?
B15 B20 B22 107.66(18) . . ?
B16 B20 B19 108.16(16) . . ?
B21 B20 B19 107.90(17) . . ?
B15 B20 B19 59.76(14) . . ?
B22 B20 B19 59.81(16) . . ?
C12 B21 B16 59.87(10) . . ?
C12 B21 B20 105.46(15) . . ?
B16 B21 B20 59.40(12) . . ?
C12 B21 B22 104.89(17) . . ?
B16 B21 B22 107.73(17) . . ?
B20 B21 B22 60.19(14) . . ?
C12 B21 B17 58.53(11) . . ?
B16 B21 B17 108.29(15) . . ?
B20 B21 B17 107.88(18) . . ?
B22 B21 B17 59.68(13) . . ?
B17 B22 B18 59.96(14) . . ?
B17 B22 B19 107.89(17) . . ?
B18 B22 B19 59.99(15) . . ?
B17 B22 B21 60.39(13) . . ?
B18 B22 B21 108.42(15) . . ?
B19 B22 B21 108.04(17) . . ?
B17 B22 B20 108.14(16) . . ?
B18 B22 B20 108.32(17) . . ?
B19 B22 B20 60.20(15) . . ?
B21 B22 B20 59.80(14) . . ?
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
C1 C21 1.503(2) . ?
C1 C2 1.660(2) . ?
C1 B4 1.718(3) . ?
C1 B5 1.724(2) . ?
C1 B6 1.726(2) . ?
C1 B3 1.735(3) . ?
C2 C30 1.526(2) . ?
C2 B11 1.712(2) . ?
C2 B7 1.715(2) . ?
C2 B3 1.724(2) . ?
C2 B6 1.734(2) . ?
C11 C42 1.502(2) . ?
C11 C12 1.654(2) . ?
C11 B14 1.717(3) . ?
C11 B13 1.731(2) . ?
C11 B15 1.732(2) . ?
C11 B16 1.737(3) . ?
C12 C52 1.527(2) . ?
C12 B17 1.710(3) . ?
C12 B21 1.710(2) . ?
C12 B13 1.729(3) . ?
C12 B16 1.738(2) . ?
C21 C40 1.338(2) . ?
C21 C22 1.514(2) . ?
C22 C23 1.544(3) . ?
C23 C24 1.499(3) . ?
C24 C25 1.375(3) . ?
C24 C29 1.382(3) . ?
C25 C26 1.364(4) . ?
C26 C27 1.360(4) . ?
C27 C28 1.391(4) . ?
C28 C29 1.377(3) . ?
C30 C31 1.539(2) . ?
C31 C40 1.534(2) . ?
C31 C32 1.538(2) . ?
C31 C51 1.639(2) . ?
C32 C33 1.553(2) . ?
C33 C34 1.510(2) . ?
C34 C35 1.380(3) . ?
C34 C39 1.381(3) . ?
C35 C36 1.372(3) . ?
C36 C37 1.361(4) . ?
C37 C38 1.373(4) . ?
C38 C39 1.382(3) . ?
C40 C41 1.476(2) . ?
C41 C42 1.333(2) . ?
C41 C51 1.534(2) . ?
C42 C43 1.510(2) . ?
C43 C44 1.533(2) . ?
C44 C45 1.507(2) . ?
C45 C50 1.376(3) . ?
C45 C46 1.377(3) . ?
C46 C47 1.376(3) . ?
C47 C48 1.364(3) . ?
C48 C49 1.365(3) . ?
C49 C50 1.377(3) . ?
C51 C52 1.537(2) . ?
C51 C53 1.542(2) . ?
C53 C54 1.532(2) . ?
C54 C55 1.506(2) . ?
C55 C56 1.378(3) . ?
C55 C60 1.384(3) . ?
C56 C57 1.372(3) . ?
C57 C58 1.358(5) . ?
C58 C59 1.360(5) . ?
C59 C60 1.386(4) . ?
B3 B8 1.754(3) . ?
B3 B4 1.760(3) . ?
B3 B7 1.764(3) . ?
B4 B5 1.772(3) . ?
B4 B9 1.772(3) . ?
B4 B8 1.779(3) . ?
B5 B6 1.767(3) . ?
B5 B9 1.769(3) . ?
B5 B10 1.776(3) . ?
B6 B10 1.757(3) . ?
B6 B11 1.771(3) . ?
B7 B11 1.770(3) . ?
B7 B8 1.772(3) . ?
B7 B12 1.775(3) . ?
B8 B9 1.774(4) . ?
B8 B12 1.781(3) . ?
B9 B12 1.778(3) . ?
B9 B10 1.787(3) . ?
B10 B11 1.778(3) . ?
B10 B12 1.782(4) . ?
B11 B12 1.774(3) . ?
B13 B17 1.755(3) . ?
B13 B18 1.761(3) . ?
B13 B14 1.772(3) . ?
B14 B15 1.778(3) . ?
B14 B18 1.784(3) . ?
B14 B19 1.784(3) . ?
B15 B16 1.771(3) . ?
B15 B19 1.773(3) . ?
B15 B20 1.777(3) . ?
B16 B20 1.755(3) . ?
B16 B21 1.771(3) . ?
B17 B18 1.771(4) . ?
B17 B22 1.771(3) . ?
B17 B21 1.784(3) . ?
B18 B22 1.773(4) . ?
B18 B19 1.774(3) . ?
B19 B22 1.776(4) . ?
B19 B20 1.783(4) . ?
B20 B21 1.772(3) . ?
B20 B22 1.779(4) . ?
B21 B22 1.776(4) . ?
