#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:02:32 +0300 (Sat, 05 Jun 2021) $
#$Revision: 265935 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/05/1560535.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_1560535
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            'C24 H54 B20'
_chemical_formula_weight         558.87
_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                 105.6830(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.2519(6)
_cell_length_b                   11.9800(5)
_cell_length_c                   21.8685(10)
_cell_measurement_reflns_used    331
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      15
_cell_volume                     3342.5(3)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0727
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            82513
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_min         2.332
_exptl_absorpt_coefficient_mu    0.053
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6066
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.111
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.201
_refine_diff_density_min         -0.793
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6046
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0582
_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)+(0.0836P)²+2.1599P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1492
_refine_ls_wR_factor_ref         0.1737
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4372
_reflns_number_total             6046
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc07047e2.cif
_cod_data_source_block           3w
_cod_depositor_comments
'Adding full bibliography for 1560527--1560539.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1560535
_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   0.974
_shelx_estimated_absorpt_t_max   0.984
_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 0.53073(16) 0.40635(17) 0.24702(10) 0.0295(5) Uani 1 1 d . . . . .
C2 C 0.41958(16) 0.33840(17) 0.20946(10) 0.0282(5) Uani 1 1 d . . . . .
C11 C 0.53117(17) 0.53535(17) 0.23781(10) 0.0315(5) Uani 1 1 d . . . . .
C12 C 0.4771(2) 0.59629(19) 0.28171(10) 0.0444(6) Uani 1 1 d . . . . .
H12A H 0.4057 0.5715 0.2731 0.067 Uiso 1 1 calc R U . . .
H12B H 0.5132 0.5804 0.3251 0.067 Uiso 1 1 calc R U . . .
H12C H 0.4784 0.6752 0.2744 0.067 Uiso 1 1 calc R U . . .
C13 C 0.64482(19) 0.5770(2) 0.25288(13) 0.0500(7) Uani 1 1 d . . . . .
H13A H 0.6804 0.5398 0.2258 0.075 Uiso 1 1 calc R U . . .
H13B H 0.6451 0.6561 0.2458 0.075 Uiso 1 1 calc R U . . .
H13C H 0.6800 0.5612 0.2965 0.075 Uiso 1 1 calc R U . . .
C14 C 0.47566(16) 0.55810(16) 0.16745(9) 0.0269(5) Uani 1 1 d . . . . .
H14A H 0.5240 0.5447 0.1413 0.032 Uiso 1 1 calc R U . . .
C15 C 0.37241(15) 0.49609(16) 0.13948(9) 0.0255(4) Uani 1 1 d D . . . .
H15A H 0.3968 0.4518 0.1086 0.031 Uiso 1 1 calc R U . . .
C16 C 0.33483(16) 0.41043(17) 0.16580(9) 0.0273(5) Uani 1 1 d . . . . .
C17 C 0.21809(16) 0.38524(19) 0.15881(11) 0.0356(5) Uani 1 1 d . . . . .
C18 C 0.19574(19) 0.3935(2) 0.22436(12) 0.0480(6) Uani 1 1 d . . . . .
H18A H 0.2373 0.3393 0.2526 0.072 Uiso 1 1 calc R U . . .
H18B H 0.2133 0.4670 0.2415 0.072 Uiso 1 1 calc R U . . .
H18C H 0.1228 0.3793 0.2198 0.072 Uiso 1 1 calc R U . . .
C19 C 0.14792(18) 0.4748(2) 0.11879(12) 0.0445(6) Uani 1 1 d . . . . .
H19A H 0.0758 0.4574 0.1151 0.067 Uiso 1 1 calc R U . . .
H19B H 0.1647 0.5462 0.1389 0.067 Uiso 1 1 calc R U . . .
H19C H 0.1593 0.4770 0.0773 0.067 Uiso 1 1 calc R U . . .
C20 C 0.18295(19) 0.2698(2) 0.12938(13) 0.0493(7) Uani 1 1 d . . . . .
H20A H 0.2265 0.2129 0.1541 0.074 Uiso 1 1 calc R U . . .
H20B H 0.1113 0.2570 0.1290 0.074 Uiso 1 1 calc R U . . .
H20C H 0.1892 0.2677 0.0867 0.074 Uiso 1 1 calc R U . . .
C21 C 0.36117(17) 0.82703(17) 0.07078(10) 0.0315(5) Uani 1 1 d . . . . .
C22 C 0.27208(16) 0.74267(18) 0.02315(10) 0.0313(5) Uani 1 1 d . . . . .
C31 C 0.45628(16) 0.76892(17) 0.11810(10) 0.0312(5) Uani 1 1 d . . . . .
C32 C 0.54002(18) 0.7344(2) 0.08554(12) 0.0418(6) Uani 1 1 d . . . . .
H32A H 0.5102 0.6836 0.0515 0.063 Uiso 1 1 calc R U . . .
H32B H 0.5655 0.7994 0.0688 0.063 Uiso 1 1 calc R U . . .
H32C H 0.5969 0.6986 0.1158 0.063 Uiso 1 1 calc R U . . .
C33 C 0.5069(2) 0.8499(2) 0.17197(11) 0.0452(6) Uani 1 1 d . . . . .
H33A H 0.4557 0.8729 0.1932 0.068 Uiso 1 1 calc R U . . .
H33B H 0.5640 0.8134 0.2017 0.068 Uiso 1 1 calc R U . . .
H33C H 0.5326 0.9142 0.1547 0.068 Uiso 1 1 calc R U . . .
C34 C 0.41090(16) 0.66777(17) 0.14501(9) 0.0267(5) Uani 1 1 d . . . . .
H34A H 0.3780 0.6926 0.1778 0.032 Uiso 1 1 calc R U . . .
C35 C 0.33513(15) 0.59352(16) 0.09716(9) 0.0268(4) Uani 1 1 d D . . . .
H35A H 0.2738 0.6094 0.1126 0.032 Uiso 1 1 calc R U . . .
C36 C 0.28884(15) 0.61760(17) 0.03599(9) 0.0282(5) Uani 1 1 d . . . . .
C37 C 0.25958(17) 0.53262(19) -0.01910(10) 0.0350(5) Uani 1 1 d . . . . .
C38 C 0.2910(2) 0.41360(19) 0.00401(11) 0.0439(6) Uani 1 1 d . . . . .
H38A H 0.3641 0.4119 0.0262 0.066 Uiso 1 1 calc R U . . .
H38B H 0.2505 0.3903 0.0321 0.066 Uiso 1 1 calc R U . . .
H38C H 0.2779 0.3641 -0.0318 0.066 Uiso 1 1 calc R U . . .
C39 C 0.1424(2) 0.5328(2) -0.05432(12) 0.0496(7) Uani 1 1 d . . . . .
H39A H 0.1214 0.6069 -0.0692 0.074 Uiso 1 1 calc R U . . .
H39B H 0.1301 0.4827 -0.0899 0.074 Uiso 1 1 calc R U . . .
H39C H 0.1026 0.5089 -0.0260 0.074 Uiso 1 1 calc R U . . .
C40 C 0.3236(2) 0.5581(2) -0.06684(11) 0.0455(6) Uani 1 1 d . . . . .
H40A H 0.3077 0.6321 -0.0834 0.068 Uiso 1 1 calc R U . . .
H40B H 0.3970 0.5528 -0.0458 0.068 Uiso 1 1 calc R U . . .
H40C H 0.3059 0.5052 -0.1011 0.068 Uiso 1 1 calc R U . . .
B3 B 0.53101(19) 0.3225(2) 0.18231(12) 0.0312(5) Uani 1 1 d . . . . .
H3 H 0.5374 0.3552 0.1365 0.037 Uiso 1 1 calc R U . . .
B4 B 0.6385(2) 0.3231(2) 0.25069(13) 0.0383(6) Uani 1 1 d . . . . .
H4 H 0.7156 0.3555 0.2495 0.046 Uiso 1 1 calc R U . . .
B5 B 0.5896(2) 0.3428(2) 0.31752(13) 0.0385(6) Uani 1 1 d . . . . .
H5 H 0.6348 0.3886 0.3596 0.046 Uiso 1 1 calc R U . . .
B6 B 0.4513(2) 0.3520(2) 0.29123(12) 0.0344(6) Uani 1 1 d . . . . .
H6 H 0.4058 0.4033 0.3160 0.041 Uiso 1 1 calc R U . . .
B7 B 0.4507(2) 0.2072(2) 0.18675(13) 0.0374(6) Uani 1 1 d . . . . .
H7 H 0.4045 0.1644 0.1438 0.045 Uiso 1 1 calc R U . . .
B8 B 0.5890(2) 0.1959(2) 0.21369(14) 0.0410(6) Uani 1 1 d . . . . .
H8 H 0.6336 0.1446 0.1884 0.049 Uiso 1 1 calc R U . . .
B9 B 0.6259(2) 0.2076(2) 0.29807(14) 0.0435(7) Uani 1 1 d . . . . .
H9 H 0.6947 0.1639 0.3280 0.052 Uiso 1 1 calc R U . . .
B10 B 0.5103(2) 0.2260(2) 0.32299(13) 0.0415(7) Uani 1 1 d . . . . .
H10 H 0.5038 0.1945 0.3690 0.050 Uiso 1 1 calc R U . . .
B11 B 0.4029(2) 0.2246(2) 0.25426(13) 0.0382(6) Uani 1 1 d . . . . .
H11 H 0.3256 0.1921 0.2551 0.046 Uiso 1 1 calc R U . . .
B12 B 0.5102(2) 0.1353(2) 0.25846(14) 0.0435(7) Uani 1 1 d . . . . .
H12 H 0.5036 0.0442 0.2624 0.052 Uiso 1 1 calc R U . . .
B23 B 0.2385(2) 0.8140(2) 0.08479(12) 0.0352(6) Uani 1 1 d . . . . .
H23 H 0.2249 0.7724 0.1267 0.042 Uiso 1 1 calc R U . . .
B24 B 0.3014(2) 0.9447(2) 0.09038(13) 0.0419(7) Uani 1 1 d . . . . .
H24 H 0.3285 0.9887 0.1360 0.050 Uiso 1 1 calc R U . . .
B25 B 0.3739(3) 0.9491(2) 0.03296(13) 0.0434(7) Uani 1 1 d . . . . .
H25 H 0.4480 0.9956 0.0415 0.052 Uiso 1 1 calc R U . . .
B26 B 0.3541(2) 0.8212(2) -0.00972(12) 0.0377(6) Uani 1 1 d . . . . .
H26 H 0.4149 0.7844 -0.0293 0.045 Uiso 1 1 calc R U . . .
B27 B 0.1485(2) 0.8023(2) 0.00927(12) 0.0412(7) Uani 1 1 d . . . . .
H27 H 0.0761 0.7530 0.0018 0.049 Uiso 1 1 calc R U . . .
B28 B 0.1669(2) 0.9317(2) 0.05059(14) 0.0473(7) Uani 1 1 d . . . . .
H28 H 0.1057 0.9678 0.0699 0.057 Uiso 1 1 calc R U . . .
B29 B 0.2497(3) 1.0167(3) 0.01797(14) 0.0515(8) Uani 1 1 d . . . . .
H29 H 0.2425 1.1082 0.0159 0.062 Uiso 1 1 calc R U . . .
B30 B 0.2823(3) 0.9395(3) -0.04319(13) 0.0480(7) Uani 1 1 d . . . . .
H30 H 0.2963 0.9810 -0.0850 0.058 Uiso 1 1 calc R U . . .
B31 B 0.2192(2) 0.8083(2) -0.04893(13) 0.0428(7) Uani 1 1 d . . . . .
H31 H 0.1917 0.7634 -0.0943 0.051 Uiso 1 1 calc R U . . .
B32 B 0.1550(3) 0.9291(3) -0.03187(14) 0.0505(8) Uani 1 1 d . . . . .
H32 H 0.0857 0.9638 -0.0663 0.061 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
C11 C1 C2 116.63(16) . . ?
C11 C1 B5 122.83(18) . . ?
C2 C1 B5 110.48(17) . . ?
C11 C1 B4 123.16(18) . . ?
C2 C1 B4 110.24(16) . . ?
B5 C1 B4 61.96(15) . . ?
C11 C1 B3 117.86(17) . . ?
C2 C1 B3 61.21(13) . . ?
B5 C1 B3 112.14(17) . . ?
B4 C1 B3 61.28(14) . . ?
C11 C1 B6 117.86(18) . . ?
C2 C1 B6 60.67(13) . . ?
B5 C1 B6 61.84(14) . . ?
B4 C1 B6 112.10(17) . . ?
B3 C1 B6 111.85(16) . . ?
C16 C2 C1 115.37(16) . . ?
C16 C2 B11 127.91(17) . . ?
C1 C2 B11 109.45(16) . . ?
C16 C2 B6 121.60(17) . . ?
C1 C2 B6 61.03(13) . . ?
B11 C2 B6 61.38(14) . . ?
C16 C2 B7 121.66(17) . . ?
C1 C2 B7 109.45(16) . . ?
B11 C2 B7 61.55(14) . . ?
B6 C2 B7 111.85(17) . . ?
C16 C2 B3 113.30(16) . . ?
C1 C2 B3 60.73(13) . . ?
B11 C2 B3 110.91(17) . . ?
B6 C2 B3 111.75(16) . . ?
B7 C2 B3 60.92(14) . . ?
C12 C11 C13 107.98(19) . . ?
C12 C11 C14 111.37(18) . . ?
C13 C11 C14 109.44(18) . . ?
C12 C11 C1 111.92(18) . . ?
C13 C11 C1 109.42(18) . . ?
C14 C11 C1 106.69(16) . . ?
C15 C14 C11 116.56(17) . . ?
C15 C14 C34 85.84(14) . . ?
C11 C14 C34 122.16(17) . . ?
C16 C15 C35 140.34(19) . . ?
C16 C15 C14 126.65(18) . . ?
C35 C15 C14 88.77(15) . . ?
C15 C16 C2 113.94(18) . . ?
C15 C16 C17 126.00(19) . . ?
C2 C16 C17 119.94(17) . . ?
C19 C17 C16 110.95(18) . . ?
C19 C17 C20 108.77(19) . . ?
C16 C17 C20 113.47(18) . . ?
C19 C17 C18 104.28(19) . . ?
C16 C17 C18 109.54(18) . . ?
C20 C17 C18 109.4(2) . . ?
C31 C21 C22 116.59(16) . . ?
C31 C21 B25 122.26(19) . . ?
C22 C21 B25 111.00(17) . . ?
C31 C21 B24 122.80(18) . . ?
C22 C21 B24 110.57(17) . . ?
B25 C21 B24 62.25(15) . . ?
C31 C21 B26 117.75(17) . . ?
C22 C21 B26 60.84(13) . . ?
B25 C21 B26 61.99(15) . . ?
B24 C21 B26 112.44(17) . . ?
C31 C21 B23 117.91(17) . . ?
C22 C21 B23 61.50(13) . . ?
B25 C21 B23 112.40(18) . . ?
B24 C21 B23 61.09(15) . . ?
B26 C21 B23 112.17(17) . . ?
C36 C22 C21 115.57(16) . . ?
C36 C22 B31 127.95(18) . . ?
C21 C22 B31 109.54(17) . . ?
C36 C22 B26 122.09(18) . . ?
C21 C22 B26 61.15(13) . . ?
B31 C22 B26 61.40(15) . . ?
C36 C22 B27 121.20(19) . . ?
C21 C22 B27 109.38(17) . . ?
B31 C22 B27 61.55(15) . . ?
B26 C22 B27 111.86(18) . . ?
C36 C22 B23 113.00(17) . . ?
C21 C22 B23 60.84(13) . . ?
B31 C22 B23 110.78(17) . . ?
B26 C22 B23 111.89(17) . . ?
B27 C22 B23 60.69(14) . . ?
C32 C31 C33 107.89(19) . . ?
C32 C31 C34 111.92(17) . . ?
C33 C31 C34 109.84(17) . . ?
C32 C31 C21 111.68(18) . . ?
C33 C31 C21 109.50(18) . . ?
C34 C31 C21 106.00(16) . . ?
C35 C34 C31 116.72(16) . . ?
C35 C34 C14 85.95(14) . . ?
C31 C34 C14 122.70(17) . . ?
C36 C35 C15 140.60(19) . . ?
C36 C35 C34 126.63(18) . . ?
C15 C35 C34 89.11(15) . . ?
C35 C36 C22 113.43(18) . . ?
C35 C36 C37 125.86(19) . . ?
C22 C36 C37 120.60(17) . . ?
C38 C37 C39 108.3(2) . . ?
C38 C37 C40 104.90(19) . . ?
C39 C37 C40 109.06(19) . . ?
C38 C37 C36 111.56(18) . . ?
C39 C37 C36 113.39(19) . . ?
C40 C37 C36 109.23(18) . . ?
C1 B3 C2 58.06(12) . . ?
C1 B3 B8 106.18(17) . . ?
C2 B3 B8 106.43(17) . . ?
C1 B3 B7 105.91(17) . . ?
C2 B3 B7 59.16(13) . . ?
B8 B3 B7 60.52(15) . . ?
C1 B3 B4 59.08(14) . . ?
C2 B3 B4 105.96(17) . . ?
B8 B3 B4 60.27(15) . . ?
B7 B3 B4 108.53(18) . . ?
C1 B4 B9 105.78(19) . . ?
C1 B4 B3 59.64(13) . . ?
B9 B4 B3 108.2(2) . . ?
C1 B4 B8 106.06(18) . . ?
B9 B4 B8 60.65(16) . . ?
B3 B4 B8 59.56(14) . . ?
C1 B4 B5 58.49(14) . . ?
B9 B4 B5 60.31(15) . . ?
B3 B4 B5 107.97(18) . . ?
B8 B4 B5 108.7(2) . . ?
C1 B5 B4 59.55(14) . . ?
C1 B5 B6 59.90(13) . . ?
B4 B5 B6 108.60(18) . . ?
C1 B5 B10 106.16(19) . . ?
B4 B5 B10 107.9(2) . . ?
B6 B5 B10 59.38(15) . . ?
C1 B5 B9 106.14(18) . . ?
B4 B5 B9 59.72(15) . . ?
B6 B5 B9 107.7(2) . . ?
B10 B5 B9 59.99(16) . . ?
C2 B6 C1 58.30(12) . . ?
C2 B6 B10 106.58(18) . . ?
C1 B6 B10 105.69(18) . . ?
C2 B6 B11 59.22(13) . . ?
C1 B6 B11 105.60(17) . . ?
B10 B6 B11 60.33(15) . . ?
C2 B6 B5 105.70(17) . . ?
C1 B6 B5 58.26(13) . . ?
B10 B6 B5 60.41(15) . . ?
B11 B6 B5 108.12(19) . . ?
C2 B7 B3 59.92(13) . . ?
C2 B7 B11 59.13(13) . . ?
B3 B7 B11 108.16(18) . . ?
C2 B7 B8 106.23(18) . . ?
B3 B7 B8 59.52(15) . . ?
B11 B7 B8 107.6(2) . . ?
C2 B7 B12 105.68(18) . . ?
B3 B7 B12 107.36(19) . . ?
B11 B7 B12 59.59(15) . . ?
B8 B7 B12 59.80(16) . . ?
B3 B8 B4 60.17(14) . . ?
B3 B8 B12 108.04(19) . . ?
B4 B8 B12 107.6(2) . . ?
B3 B8 B7 59.96(14) . . ?
B4 B8 B7 108.01(18) . . ?
B12 B8 B7 60.22(16) . . ?
B3 B8 B9 107.80(19) . . ?
B4 B8 B9 59.58(15) . . ?
B12 B8 B9 59.82(16) . . ?
B7 B8 B9 108.0(2) . . ?
B4 B9 B12 107.67(19) . . ?
B4 B9 B10 108.07(19) . . ?
B12 B9 B10 60.32(16) . . ?
B4 B9 B5 59.96(15) . . ?
B12 B9 B5 108.0(2) . . ?
B10 B9 B5 60.00(16) . . ?
B4 B9 B8 59.77(15) . . ?
B12 B9 B8 59.72(16) . . ?
B10 B9 B8 108.0(2) . . ?
B5 B9 B8 107.69(18) . . ?
B6 B10 B11 60.11(15) . . ?
B6 B10 B9 108.34(19) . . ?
B11 B10 B9 107.5(2) . . ?
B6 B10 B5 60.21(15) . . ?
B11 B10 B5 107.79(18) . . ?
B9 B10 B5 60.01(16) . . ?
B6 B10 B12 107.84(19) . . ?
B11 B10 B12 59.52(15) . . ?
B9 B10 B12 59.76(16) . . ?
B5 B10 B12 107.5(2) . . ?
C2 B11 B12 106.45(18) . . ?
C2 B11 B6 59.40(13) . . ?
B12 B11 B6 108.24(19) . . ?
C2 B11 B10 106.12(18) . . ?
B12 B11 B10 60.57(16) . . ?
B6 B11 B10 59.56(15) . . ?
C2 B11 B7 59.32(13) . . ?
B12 B11 B7 60.39(15) . . ?
B6 B11 B7 108.43(18) . . ?
B10 B11 B7 108.8(2) . . ?
B11 B12 B8 108.12(19) . . ?
B11 B12 B9 107.98(19) . . ?
B8 B12 B9 60.47(16) . . ?
B11 B12 B7 60.02(15) . . ?
B8 B12 B7 59.98(15) . . ?
B9 B12 B7 108.28(19) . . ?
B11 B12 B10 59.91(16) . . ?
B8 B12 B10 108.3(2) . . ?
B9 B12 B10 59.92(16) . . ?
B7 B12 B10 108.00(19) . . ?
C21 B23 B28 106.06(19) . . ?
C21 B23 C22 57.66(12) . . ?
B28 B23 C22 106.56(18) . . ?
C21 B23 B24 59.07(14) . . ?
B28 B23 B24 60.36(17) . . ?
C22 B23 B24 105.85(18) . . ?
C21 B23 B27 105.69(18) . . ?
B28 B23 B27 60.80(16) . . ?
C22 B23 B27 59.25(14) . . ?
B24 B23 B27 108.87(19) . . ?
C21 B24 B23 59.84(14) . . ?
C21 B24 B28 106.0(2) . . ?
B23 B24 B28 59.50(16) . . ?
C21 B24 B29 105.58(19) . . ?
B23 B24 B29 108.0(2) . . ?
B28 B24 B29 60.48(18) . . ?
C21 B24 B25 58.43(14) . . ?
B23 B24 B25 108.26(19) . . ?
B28 B24 B25 108.7(2) . . ?
B29 B24 B25 60.40(16) . . ?
C21 B25 B26 59.79(14) . . ?
C21 B25 B24 59.31(14) . . ?
B26 B25 B24 108.3(2) . . ?
C21 B25 B30 105.4(2) . . ?
B26 B25 B30 59.10(16) . . ?
B24 B25 B30 107.2(2) . . ?
C21 B25 B29 105.7(2) . . ?
B26 B25 B29 107.3(2) . . ?
B24 B25 B29 59.63(16) . . ?
B30 B25 B29 59.66(17) . . ?
C22 B26 C21 58.01(13) . . ?
C22 B26 B30 106.3(2) . . ?
C21 B26 B30 105.32(18) . . ?
C22 B26 B31 59.23(14) . . ?
C21 B26 B31 105.35(18) . . ?
B30 B26 B31 60.29(17) . . ?
C22 B26 B25 105.67(18) . . ?
C21 B26 B25 58.22(14) . . ?
B30 B26 B25 60.54(16) . . ?
B31 B26 B25 108.4(2) . . ?
C22 B27 B23 60.07(13) . . ?
C22 B27 B31 59.06(14) . . ?
B23 B27 B31 108.3(2) . . ?
C22 B27 B28 106.0(2) . . ?
B23 B27 B28 59.28(15) . . ?
B31 B27 B28 107.6(2) . . ?
C22 B27 B32 105.5(2) . . ?
B23 B27 B32 107.0(2) . . ?
B31 B27 B32 59.70(16) . . ?
B28 B27 B32 59.58(16) . . ?
B23 B28 B24 60.14(15) . . ?
B23 B28 B32 108.08(19) . . ?
B24 B28 B32 107.7(2) . . ?
B23 B28 B27 59.93(15) . . ?
B24 B28 B27 108.01(19) . . ?
B32 B28 B27 60.27(16) . . ?
B23 B28 B29 108.1(2) . . ?
B24 B28 B29 59.90(17) . . ?
B32 B28 B29 59.77(18) . . ?
B27 B28 B29 108.1(2) . . ?
B32 B29 B24 107.5(2) . . ?
B32 B29 B30 60.14(18) . . ?
B24 B29 B30 107.8(2) . . ?
B32 B29 B28 59.73(18) . . ?
B24 B29 B28 59.62(17) . . ?
B30 B29 B28 107.8(2) . . ?
B32 B29 B25 108.0(2) . . ?
B24 B29 B25 59.97(16) . . ?
B30 B29 B25 60.04(17) . . ?
B28 B29 B25 107.7(2) . . ?
B26 B30 B31 60.27(16) . . ?
B26 B30 B29 108.82(19) . . ?
B31 B30 B29 108.1(2) . . ?
B26 B30 B32 108.3(2) . . ?
B31 B30 B32 59.89(17) . . ?
B29 B30 B32 59.79(18) . . ?
B26 B30 B25 60.36(15) . . ?
B31 B30 B25 108.27(19) . . ?
B29 B30 B25 60.30(17) . . ?
B32 B30 B25 108.0(2) . . ?
C22 B31 B26 59.37(14) . . ?
C22 B31 B32 106.20(19) . . ?
B26 B31 B32 107.9(2) . . ?
C22 B31 B30 105.76(19) . . ?
B26 B31 B30 59.44(16) . . ?
B32 B31 B30 60.20(18) . . ?
C22 B31 B27 59.39(14) . . ?
B26 B31 B27 108.46(19) . . ?
B32 B31 B27 60.30(16) . . ?
B30 B31 B27 108.4(2) . . ?
B28 B32 B29 60.51(18) . . ?
B28 B32 B31 108.30(19) . . ?
B29 B32 B31 108.3(2) . . ?
B28 B32 B30 108.3(2) . . ?
B29 B32 B30 60.07(18) . . ?
B31 B32 B30 59.91(17) . . ?
B28 B32 B27 60.15(16) . . ?
B29 B32 B27 108.6(2) . . ?
B31 B32 B27 60.00(16) . . ?
B30 B32 B27 108.0(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
C1 C11 1.559(3) . ?
C1 C2 1.689(3) . ?
C1 B5 1.707(3) . ?
C1 B4 1.726(3) . ?
C1 B3 1.736(3) . ?
C1 B6 1.737(3) . ?
C2 C16 1.529(3) . ?
C2 B11 1.727(3) . ?
C2 B6 1.731(3) . ?
C2 B7 1.731(3) . ?
C2 B3 1.744(3) . ?
C11 C12 1.530(3) . ?
C11 C13 1.536(3) . ?
C11 C14 1.540(3) . ?
C14 C15 1.532(3) . ?
C14 C34 1.573(3) . ?
C15 C16 1.337(3) . ?
C15 C35 1.489(3) . ?
C16 C17 1.543(3) . ?
C17 C19 1.531(3) . ?
C17 C20 1.543(3) . ?
C17 C18 1.544(3) . ?
C21 C31 1.562(3) . ?
C21 C22 1.684(3) . ?
C21 B25 1.711(3) . ?
C21 B24 1.727(3) . ?
C21 B26 1.739(3) . ?
C21 B23 1.740(3) . ?
C22 C36 1.530(3) . ?
C22 B31 1.731(3) . ?
C22 B26 1.734(3) . ?
C22 B27 1.737(3) . ?
C22 B23 1.752(3) . ?
C31 C32 1.528(3) . ?
C31 C33 1.534(3) . ?
C31 C34 1.539(3) . ?
C34 C35 1.525(3) . ?
C35 C36 1.344(3) . ?
C36 C37 1.545(3) . ?
C37 C38 1.532(3) . ?
C37 C39 1.535(3) . ?
C37 C40 1.543(3) . ?
B3 B8 1.754(3) . ?
B3 B7 1.762(4) . ?
B3 B4 1.765(4) . ?
B4 B9 1.763(4) . ?
B4 B8 1.767(4) . ?
B4 B5 1.767(4) . ?
B5 B6 1.770(4) . ?
B5 B10 1.773(4) . ?
B5 B9 1.774(4) . ?
B6 B10 1.755(4) . ?
B6 B11 1.765(4) . ?
B7 B11 1.770(4) . ?
B7 B8 1.772(4) . ?
B7 B12 1.776(4) . ?
B8 B12 1.769(4) . ?
B8 B9 1.782(4) . ?
B9 B12 1.770(4) . ?
B9 B10 1.773(4) . ?
B10 B11 1.769(4) . ?
B10 B12 1.781(4) . ?
B11 B12 1.762(4) . ?
B23 B28 1.751(4) . ?
B23 B24 1.762(4) . ?
B23 B27 1.762(4) . ?
B24 B28 1.766(4) . ?
B24 B29 1.771(4) . ?
B24 B25 1.777(4) . ?
B25 B26 1.777(4) . ?
B25 B30 1.780(4) . ?
B25 B29 1.785(4) . ?
B26 B30 1.754(4) . ?
B26 B31 1.769(4) . ?
B27 B31 1.774(4) . ?
B27 B28 1.778(4) . ?
B27 B32 1.780(4) . ?
B28 B32 1.767(4) . ?
B28 B29 1.781(5) . ?
B29 B32 1.768(5) . ?
B29 B30 1.773(4) . ?
B30 B31 1.769(4) . ?
B30 B32 1.774(5) . ?
B31 B32 1.769(4) . ?
