#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:02:32 +0300 (Sat, 05 Jun 2021) $
#$Revision: 265935 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/05/1560534.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_1560534
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            'C26 H56 B20'
_chemical_formula_weight         584.90
_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                 91.104(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.3754(13)
_cell_length_b                   13.4901(13)
_cell_length_c                   19.9071(19)
_cell_measurement_reflns_used    981
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      15
_cell_volume                     3591.3(6)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0521
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            53754
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_min         2.363
_exptl_absorpt_coefficient_mu    0.052
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6179
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.082
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_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         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         6472
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0705
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0687P)²+2.8125P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1674
_refine_ls_wR_factor_ref         0.1781
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5268
_reflns_number_total             6472
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc07047e2.cif
_cod_data_source_block           3s
_cod_depositor_comments
'Adding full bibliography for 1560527--1560539.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1560534
_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   0.975
_shelx_estimated_absorpt_t_max   0.985
_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 -0.12545(16) -0.07200(16) 0.12774(10) 0.0296(5) Uani 1 1 d . . . . .
C2 C -0.06319(15) -0.12939(16) 0.19140(10) 0.0283(5) Uani 1 1 d . . . . .
C11 C -0.13633(17) 0.04363(17) 0.13171(11) 0.0330(5) Uani 1 1 d . . . . .
C12 C -0.22659(18) 0.07236(19) 0.17322(14) 0.0463(7) Uani 1 1 d . . . . .
H12A H -0.2188 0.0460 0.2178 0.069 Uiso 1 1 calc R U . . .
H12B H -0.2315 0.1433 0.1754 0.069 Uiso 1 1 calc R U . . .
H12C H -0.2863 0.0459 0.1525 0.069 Uiso 1 1 calc R U . . .
C13 C -0.1507(2) 0.08647(19) 0.06116(13) 0.0510(7) Uani 1 1 d . . . . .
H13A H -0.0945 0.0691 0.0343 0.077 Uiso 1 1 calc R U . . .
H13B H -0.2107 0.0599 0.0410 0.077 Uiso 1 1 calc R U . . .
H13C H -0.1559 0.1573 0.0639 0.077 Uiso 1 1 calc R U . . .
C14 C -0.03825(16) 0.08319(15) 0.16385(10) 0.0282(5) Uani 1 1 d . . . . .
H14A H 0.0159 0.0809 0.1314 0.034 Uiso 1 1 calc R U . . .
C15 C -0.00696(15) 0.03069(16) 0.22857(10) 0.0264(5) Uani 1 1 d . . . . .
C16 C -0.02661(15) -0.06223(16) 0.24646(10) 0.0274(5) Uani 1 1 d . . . . .
C17 C -0.03039(17) -0.09669(17) 0.31805(10) 0.0319(5) Uani 1 1 d . . . . .
H17A H -0.0965 -0.1239 0.3252 0.038 Uiso 1 1 calc R U . . .
H17B H -0.0236 -0.0388 0.3467 0.038 Uiso 1 1 calc R U . . .
C18 C 0.04612(17) -0.17334(17) 0.34242(11) 0.0350(5) Uani 1 1 d . . . . .
H18A H 0.0455 -0.2291 0.3117 0.042 Uiso 1 1 calc R U . . .
H18B H 0.1123 -0.1440 0.3419 0.042 Uiso 1 1 calc R U . . .
C19 C 0.02534(19) -0.21058(17) 0.41303(11) 0.0384(6) Uani 1 1 d . . . . .
H19A H 0.0159 -0.1527 0.4420 0.046 Uiso 1 1 calc R U . . .
C20 C -0.0695(2) -0.2727(2) 0.41475(14) 0.0537(7) Uani 1 1 d . . . . .
H20A H -0.1247 -0.2348 0.3970 0.080 Uiso 1 1 calc R U . . .
H20B H -0.0610 -0.3313 0.3881 0.080 Uiso 1 1 calc R U . . .
H20C H -0.0827 -0.2913 0.4603 0.080 Uiso 1 1 calc R U . . .
C21 C 0.1136(2) -0.2696(2) 0.44104(15) 0.0605(8) Uani 1 1 d . . . . .
H21A H 0.1729 -0.2297 0.4397 0.091 Uiso 1 1 calc R U . . .
H21B H 0.1009 -0.2882 0.4866 0.091 Uiso 1 1 calc R U . . .
H21C H 0.1226 -0.3282 0.4144 0.091 Uiso 1 1 calc R U . . .
C22 C 0.02272(19) 0.27430(18) 0.17839(11) 0.0391(6) Uani 1 1 d . . . . .
C23 C -0.0504(3) 0.3392(2) 0.13743(16) 0.0712(10) Uani 1 1 d . . . . .
H23A H -0.1048 0.3589 0.1652 0.107 Uiso 1 1 calc R U . . .
H23B H -0.0162 0.3972 0.1218 0.107 Uiso 1 1 calc R U . . .
H23C H -0.0759 0.3023 0.0996 0.107 Uiso 1 1 calc R U . . .
C24 C 0.1087(2) 0.2438(2) 0.13329(13) 0.0625(9) Uani 1 1 d . . . . .
H24A H 0.1550 0.2031 0.1584 0.094 Uiso 1 1 calc R U . . .
H24B H 0.0827 0.2072 0.0955 0.094 Uiso 1 1 calc R U . . .
H24C H 0.1424 0.3020 0.1177 0.094 Uiso 1 1 calc R U . . .
C25 C -0.03410(16) 0.18346(16) 0.20478(10) 0.0291(5) Uani 1 1 d . . . . .
H25A H -0.1014 0.2027 0.2184 0.035 Uiso 1 1 calc R U . . .
C26 C 0.01832(15) 0.12591(16) 0.26057(10) 0.0268(5) Uani 1 1 d . . . . .
C27 C 0.08474(15) 0.15927(16) 0.30632(10) 0.0265(5) Uani 1 1 d . . . . .
C28 C 0.15551(16) 0.09394(16) 0.34594(11) 0.0302(5) Uani 1 1 d . . . . .
H28A H 0.2229 0.1183 0.3397 0.036 Uiso 1 1 calc R U . . .
H28B H 0.1522 0.0278 0.3270 0.036 Uiso 1 1 calc R U . . .
C29 C 0.13808(18) 0.08595(17) 0.42113(11) 0.0352(5) Uani 1 1 d . . . . .
H29A H 0.0712 0.0605 0.4279 0.042 Uiso 1 1 calc R U . . .
H29B H 0.1412 0.1519 0.4405 0.042 Uiso 1 1 calc R U . . .
C30 C 0.21266(18) 0.01950(18) 0.45869(12) 0.0388(6) Uani 1 1 d . . . . .
H30A H 0.2163 -0.0435 0.4344 0.047 Uiso 1 1 calc R U . . .
C31 C 0.3164(2) 0.0636(3) 0.46162(16) 0.0701(9) Uani 1 1 d . . . . .
H31A H 0.3382 0.0770 0.4169 0.105 Uiso 1 1 calc R U . . .
H31B H 0.3154 0.1242 0.4869 0.105 Uiso 1 1 calc R U . . .
H31C H 0.3616 0.0176 0.4829 0.105 Uiso 1 1 calc R U . . .
C32 C 0.1767(3) -0.0024(2) 0.52899(13) 0.0609(8) Uani 1 1 d . . . . .
H32A H 0.1108 -0.0303 0.5264 0.091 Uiso 1 1 calc R U . . .
H32B H 0.2215 -0.0486 0.5506 0.091 Uiso 1 1 calc R U . . .
H32C H 0.1752 0.0579 0.5545 0.091 Uiso 1 1 calc R U . . .
C41 C 0.06313(17) 0.33364(16) 0.24079(11) 0.0321(5) Uani 1 1 d . . . . .
C42 C 0.09627(15) 0.26971(16) 0.31087(10) 0.0271(5) Uani 1 1 d . . . . .
B3 B -0.19110(19) -0.1454(2) 0.18427(14) 0.0343(6) Uani 1 1 d . . . . .
H3 H -0.2447 -0.1157 0.2203 0.041 Uiso 1 1 calc R U . . .
B4 B -0.2177(2) -0.1487(2) 0.09682(14) 0.0394(6) Uani 1 1 d . . . . .
H4 H -0.2891 -0.1211 0.0758 0.047 Uiso 1 1 calc R U . . .
B5 B -0.1038(2) -0.1341(2) 0.05374(13) 0.0370(6) Uani 1 1 d . . . . .
H5 H -0.1014 -0.0974 0.0044 0.044 Uiso 1 1 calc R U . . .
B6 B -0.00643(19) -0.1196(2) 0.11426(12) 0.0326(6) Uani 1 1 d . . . . .
H6 H 0.0593 -0.0729 0.1050 0.039 Uiso 1 1 calc R U . . .
B7 B -0.1113(2) -0.2456(2) 0.20501(13) 0.0352(6) Uani 1 1 d . . . . .
H7 H -0.1133 -0.2815 0.2546 0.042 Uiso 1 1 calc R U . . .
B8 B -0.2090(2) -0.2606(2) 0.14429(15) 0.0418(7) Uani 1 1 d . . . . .
H8 H -0.2750 -0.3068 0.1538 0.050 Uiso 1 1 calc R U . . .
B9 B -0.1552(2) -0.2539(2) 0.06358(14) 0.0411(7) Uani 1 1 d . . . . .
H9 H -0.1863 -0.2960 0.0207 0.049 Uiso 1 1 calc R U . . .
B10 B -0.0241(2) -0.2346(2) 0.07465(13) 0.0382(6) Uani 1 1 d . . . . .
H10 H 0.0302 -0.2639 0.0389 0.046 Uiso 1 1 calc R U . . .
B11 B 0.0027(2) -0.2295(2) 0.16226(13) 0.0348(6) Uani 1 1 d . . . . .
H11 H 0.0744 -0.2547 0.1842 0.042 Uiso 1 1 calc R U . . .
B12 B -0.0888(2) -0.3133(2) 0.13056(14) 0.0404(7) Uani 1 1 d . . . . .
H12 H -0.0765 -0.3940 0.1312 0.048 Uiso 1 1 calc R U . . .
B43 B 0.18966(19) 0.3212(2) 0.26384(14) 0.0377(6) Uani 1 1 d . . . . .
H43 H 0.2439 0.2775 0.2354 0.045 Uiso 1 1 calc R U . . .
B44 B 0.1392(2) 0.4342(2) 0.23333(15) 0.0446(7) Uani 1 1 d . . . . .
H44 H 0.1609 0.4645 0.1844 0.053 Uiso 1 1 calc R U . . .
B45 B 0.0161(2) 0.4477(2) 0.26314(16) 0.0441(7) Uani 1 1 d . . . . .
H45 H -0.0421 0.4875 0.2341 0.053 Uiso 1 1 calc R U . . .
B46 B -0.0116(2) 0.3408(2) 0.31016(13) 0.0345(6) Uani 1 1 d . . . . .
H46 H -0.0875 0.3096 0.3114 0.041 Uiso 1 1 calc R U . . .
B47 B 0.1943(2) 0.3264(2) 0.35243(14) 0.0378(6) Uani 1 1 d . . . . .
H47 H 0.2519 0.2865 0.3819 0.045 Uiso 1 1 calc R U . . .
B48 B 0.2222(2) 0.4324(2) 0.30413(16) 0.0469(7) Uani 1 1 d . . . . .
H48 H 0.2984 0.4626 0.3017 0.056 Uiso 1 1 calc R U . . .
B49 B 0.1155(3) 0.5109(2) 0.30395(16) 0.0496(8) Uani 1 1 d . . . . .
H49 H 0.1226 0.5921 0.3017 0.060 Uiso 1 1 calc R U . . .
B50 B 0.0218(2) 0.4520(2) 0.35147(16) 0.0462(7) Uani 1 1 d . . . . .
H50 H -0.0327 0.4946 0.3804 0.055 Uiso 1 1 calc R U . . .
B51 B 0.0702(2) 0.3376(2) 0.38108(13) 0.0365(6) Uani 1 1 d . . . . .
H51 H 0.0471 0.3047 0.4289 0.044 Uiso 1 1 calc R U . . .
B52 B 0.1494(2) 0.4434(2) 0.37746(15) 0.0453(7) Uani 1 1 d . . . . .
H52 H 0.1782 0.4806 0.4231 0.054 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 117.54(16) . . ?
C11 C1 B4 123.44(18) . . ?
C2 C1 B4 109.46(17) . . ?
C11 C1 B5 122.94(19) . . ?
C2 C1 B5 109.24(17) . . ?
B4 C1 B5 62.09(15) . . ?
C11 C1 B6 117.39(18) . . ?
C2 C1 B6 60.55(13) . . ?
B4 C1 B6 112.07(18) . . ?
B5 C1 B6 61.34(14) . . ?
C11 C1 B3 118.83(18) . . ?
C2 C1 B3 60.29(13) . . ?
B4 C1 B3 61.48(15) . . ?
B5 C1 B3 111.69(18) . . ?
B6 C1 B3 111.25(17) . . ?
C16 C2 C1 114.90(17) . . ?
C16 C2 B7 123.71(18) . . ?
C1 C2 B7 110.82(16) . . ?
C16 C2 B11 124.05(17) . . ?
C1 C2 B11 110.79(16) . . ?
B7 C2 B11 62.13(15) . . ?
C16 C2 B3 116.42(17) . . ?
C1 C2 B3 61.50(13) . . ?
B7 C2 B3 61.70(15) . . ?
B11 C2 B3 112.80(17) . . ?
C16 C2 B6 117.41(18) . . ?
C1 C2 B6 61.19(13) . . ?
B7 C2 B6 112.43(17) . . ?
B11 C2 B6 61.61(14) . . ?
B3 C2 B6 112.78(17) . . ?
C12 C11 C13 108.4(2) . . ?
C12 C11 C14 111.27(18) . . ?
C13 C11 C14 109.94(19) . . ?
C12 C11 C1 110.79(19) . . ?
C13 C11 C1 109.88(19) . . ?
C14 C11 C1 106.60(17) . . ?
C15 C14 C11 114.06(17) . . ?
C15 C14 C25 87.45(15) . . ?
C11 C14 C25 122.07(18) . . ?
C16 C15 C26 138.75(19) . . ?
C16 C15 C14 127.77(19) . . ?
C26 C15 C14 91.00(16) . . ?
C15 C16 C2 115.95(18) . . ?
C15 C16 C17 123.81(19) . . ?
C2 C16 C17 119.42(18) . . ?
C16 C17 C18 118.48(19) . . ?
C19 C18 C17 112.55(19) . . ?
C21 C19 C20 110.2(2) . . ?
C21 C19 C18 110.9(2) . . ?
C20 C19 C18 111.68(19) . . ?
C24 C22 C23 108.7(2) . . ?
C24 C22 C25 111.6(2) . . ?
C23 C22 C25 108.8(2) . . ?
C24 C22 C41 110.6(2) . . ?
C23 C22 C41 109.6(2) . . ?
C25 C22 C41 107.55(17) . . ?
C26 C25 C22 115.67(18) . . ?
C26 C25 C14 87.17(15) . . ?
C22 C25 C14 121.22(18) . . ?
C27 C26 C15 137.1(2) . . ?
C27 C26 C25 128.18(19) . . ?
C15 C26 C25 91.75(16) . . ?
C26 C27 C42 116.19(19) . . ?
C26 C27 C28 124.21(19) . . ?
C42 C27 C28 119.14(18) . . ?
C27 C28 C29 116.73(18) . . ?
C28 C29 C30 114.34(19) . . ?
C31 C30 C32 110.4(2) . . ?
C31 C30 C29 112.3(2) . . ?
C32 C30 C29 110.5(2) . . ?
C22 C41 C42 118.34(17) . . ?
C22 C41 B44 122.39(19) . . ?
C42 C41 B44 109.27(17) . . ?
C22 C41 B46 117.90(18) . . ?
C42 C41 B46 60.96(13) . . ?
B44 C41 B46 112.45(19) . . ?
C22 C41 B45 122.61(19) . . ?
C42 C41 B45 109.47(17) . . ?
B44 C41 B45 62.21(17) . . ?
B46 C41 B45 61.50(16) . . ?
C22 C41 B43 118.39(19) . . ?
C42 C41 B43 59.93(13) . . ?
B44 C41 B43 61.57(16) . . ?
B46 C41 B43 111.57(17) . . ?
B45 C41 B43 111.93(18) . . ?
C27 C42 C41 115.56(17) . . ?
C27 C42 B51 123.93(18) . . ?
C41 C42 B51 110.25(17) . . ?
C27 C42 B47 123.23(18) . . ?
C41 C42 B47 110.85(17) . . ?
B51 C42 B47 62.23(15) . . ?
C27 C42 B43 116.26(18) . . ?
C41 C42 B43 61.80(14) . . ?
B51 C42 B43 112.91(18) . . ?
B47 C42 B43 61.76(15) . . ?
C27 C42 B46 117.69(18) . . ?
C41 C42 B46 60.40(14) . . ?
B51 C42 B46 61.84(14) . . ?
B47 C42 B46 112.70(17) . . ?
B43 C42 B46 112.65(18) . . ?
C2 B3 C1 58.22(13) . . ?
C2 B3 B8 105.85(19) . . ?
C1 B3 B8 105.93(19) . . ?
C2 B3 B7 58.90(14) . . ?
C1 B3 B7 105.97(18) . . ?
B8 B3 B7 60.39(15) . . ?
C2 B3 B4 105.32(18) . . ?
C1 B3 B4 58.37(14) . . ?
B8 B3 B4 60.66(16) . . ?
B7 B3 B4 108.62(19) . . ?
C1 B4 B3 60.14(14) . . ?
C1 B4 B5 59.18(14) . . ?
B3 B4 B5 108.30(18) . . ?
C1 B4 B9 105.89(19) . . ?
B3 B4 B9 107.4(2) . . ?
B5 B4 B9 59.65(16) . . ?
C1 B4 B8 106.32(18) . . ?
B3 B4 B8 59.39(15) . . ?
B5 B4 B8 107.6(2) . . ?
B9 B4 B8 59.74(17) . . ?
C1 B5 B6 59.83(13) . . ?
C1 B5 B9 106.12(19) . . ?
B6 B5 B9 107.97(19) . . ?
C1 B5 B10 106.36(18) . . ?
B6 B5 B10 59.47(15) . . ?
B9 B5 B10 60.49(16) . . ?
C1 B5 B4 58.73(14) . . ?
B6 B5 B4 108.13(19) . . ?
B9 B5 B4 60.39(16) . . ?
B10 B5 B4 108.7(2) . . ?
C2 B6 C1 58.26(13) . . ?
C2 B6 B10 105.87(19) . . ?
C1 B6 B10 106.23(18) . . ?
C2 B6 B11 58.88(14) . . ?
C1 B6 B11 106.25(18) . . ?
B10 B6 B11 60.54(15) . . ?
C2 B6 B5 105.44(18) . . ?
C1 B6 B5 58.84(14) . . ?
B10 B6 B5 60.29(15) . . ?
B11 B6 B5 108.51(19) . . ?
C2 B7 B3 59.40(14) . . ?
C2 B7 B12 105.57(18) . . ?
B3 B7 B12 108.12(19) . . ?
C2 B7 B11 58.97(14) . . ?
B3 B7 B11 108.36(19) . . ?
B12 B7 B11 60.01(15) . . ?
C2 B7 B8 105.64(19) . . ?
B3 B7 B8 59.63(15) . . ?
B12 B7 B8 60.43(16) . . ?
B11 B7 B8 108.41(19) . . ?
B3 B8 B7 59.98(15) . . ?
B3 B8 B9 108.1(2) . . ?
B7 B8 B9 107.7(2) . . ?
B3 B8 B4 59.95(15) . . ?
B7 B8 B4 107.74(19) . . ?
B9 B8 B4 60.09(16) . . ?
B3 B8 B12 107.83(19) . . ?
B7 B8 B12 59.71(15) . . ?
B9 B8 B12 59.94(16) . . ?
B4 B8 B12 107.8(2) . . ?
B5 B9 B8 108.16(19) . . ?
B5 B9 B12 107.79(19) . . ?
B8 B9 B12 60.28(16) . . ?
B5 B9 B10 59.76(16) . . ?
B8 B9 B10 108.10(19) . . ?
B12 B9 B10 59.84(16) . . ?
B5 B9 B4 59.96(16) . . ?
B8 B9 B4 60.17(17) . . ?
B12 B9 B4 108.18(19) . . ?
B10 B9 B4 107.78(19) . . ?
B6 B10 B5 60.24(15) . . ?
B6 B10 B11 60.09(15) . . ?
B5 B10 B11 108.13(18) . . ?
B6 B10 B12 108.09(19) . . ?
B5 B10 B12 107.9(2) . . ?
B11 B10 B12 59.92(15) . . ?
B6 B10 B9 107.99(19) . . ?
B5 B10 B9 59.75(16) . . ?
B11 B10 B9 107.9(2) . . ?
B12 B10 B9 59.99(16) . . ?
C2 B11 B6 59.52(14) . . ?
C2 B11 B12 105.45(18) . . ?
B6 B11 B12 107.63(18) . . ?
C2 B11 B7 58.90(14) . . ?
B6 B11 B7 108.13(18) . . ?
B12 B11 B7 59.93(15) . . ?
C2 B11 B10 105.46(18) . . ?
B6 B11 B10 59.37(15) . . ?
B12 B11 B10 60.06(16) . . ?
B7 B11 B10 107.90(19) . . ?
B7 B12 B11 60.06(15) . . ?
B7 B12 B10 107.97(19) . . ?
B11 B12 B10 60.02(15) . . ?
B7 B12 B9 107.7(2) . . ?
B11 B12 B9 108.1(2) . . ?
B10 B12 B9 60.18(16) . . ?
B7 B12 B8 59.85(15) . . ?
B11 B12 B8 107.98(19) . . ?
B10 B12 B8 108.0(2) . . ?
B9 B12 B8 59.78(16) . . ?
C42 B43 B48 105.8(2) . . ?
C42 B43 C41 58.27(13) . . ?
B48 B43 C41 105.5(2) . . ?
C42 B43 B47 58.98(14) . . ?
B48 B43 B47 60.32(16) . . ?
C41 B43 B47 105.85(18) . . ?
C42 B43 B44 104.97(19) . . ?
B48 B43 B44 60.60(17) . . ?
C41 B43 B44 57.85(14) . . ?
B47 B43 B44 108.3(2) . . ?
C41 B44 B43 60.58(14) . . ?
C41 B44 B45 59.45(15) . . ?
B43 B44 B45 108.94(19) . . ?
C41 B44 B48 106.55(19) . . ?
B43 B44 B48 59.20(16) . . ?
B45 B44 B48 107.8(2) . . ?
C41 B44 B49 106.2(2) . . ?
B43 B44 B49 107.6(2) . . ?
B45 B44 B49 59.63(18) . . ?
B48 B44 B49 59.95(18) . . ?
C41 B45 B50 106.15(19) . . ?
C41 B45 B46 59.21(14) . . ?
B50 B45 B46 60.11(16) . . ?
C41 B45 B49 105.9(2) . . ?
B50 B45 B49 60.41(18) . . ?
B46 B45 B49 108.3(2) . . ?
C41 B45 B44 58.34(15) . . ?
B50 B45 B44 108.4(2) . . ?
B46 B45 B44 107.4(2) . . ?
B49 B45 B44 60.40(18) . . ?
C41 B46 C42 58.64(13) . . ?
C41 B46 B45 59.29(15) . . ?
C42 B46 B45 105.91(19) . . ?
C41 B46 B50 106.0(2) . . ?
C42 B46 B50 105.30(18) . . ?
B45 B46 B50 59.86(17) . . ?
C41 B46 B51 106.18(18) . . ?
C42 B46 B51 58.53(13) . . ?
B45 B46 B51 108.1(2) . . ?
B50 B46 B51 60.12(15) . . ?
C42 B47 B43 59.25(14) . . ?
C42 B47 B52 105.88(19) . . ?
B43 B47 B52 108.2(2) . . ?
C42 B47 B48 105.39(19) . . ?
B43 B47 B48 59.48(16) . . ?
B52 B47 B48 60.39(17) . . ?
C42 B47 B51 58.77(14) . . ?
B43 B47 B51 108.04(18) . . ?
B52 B47 B51 60.44(16) . . ?
B48 B47 B51 108.3(2) . . ?
B43 B48 B47 60.20(16) . . ?
B43 B48 B52 108.2(2) . . ?
B47 B48 B52 59.74(17) . . ?
B43 B48 B49 108.5(2) . . ?
B47 B48 B49 107.8(2) . . ?
B52 B48 B49 59.93(18) . . ?
B43 B48 B44 60.20(16) . . ?
B47 B48 B44 107.92(19) . . ?
B52 B48 B44 107.9(2) . . ?
B49 B48 B44 60.08(18) . . ?
B45 B49 B50 59.64(17) . . ?
B45 B49 B52 108.1(2) . . ?
B50 B49 B52 60.16(18) . . ?
B45 B49 B48 108.1(2) . . ?
B50 B49 B48 107.9(2) . . ?
B52 B49 B48 60.02(18) . . ?
B45 B49 B44 59.97(17) . . ?
B50 B49 B44 107.4(2) . . ?
B52 B49 B44 107.9(2) . . ?
B48 B49 B44 59.97(18) . . ?
B45 B50 B46 60.02(16) . . ?
B45 B50 B51 108.2(2) . . ?
B46 B50 B51 60.11(15) . . ?
B45 B50 B49 59.95(18) . . ?
B46 B50 B49 107.9(2) . . ?
B51 B50 B49 108.1(2) . . ?
B45 B50 B52 108.2(2) . . ?
B46 B50 B52 108.3(2) . . ?
B51 B50 B52 60.21(16) . . ?
B49 B50 B52 59.96(18) . . ?
C42 B51 B46 59.63(14) . . ?
C42 B51 B50 105.87(19) . . ?
B46 B51 B50 59.77(15) . . ?
C42 B51 B47 59.01(14) . . ?
B46 B51 B47 108.30(19) . . ?
B50 B51 B47 107.9(2) . . ?
C42 B51 B52 105.39(19) . . ?
B46 B51 B52 107.9(2) . . ?
B50 B51 B52 60.12(17) . . ?
B47 B51 B52 59.58(16) . . ?
B47 B52 B49 108.0(2) . . ?
B47 B52 B48 59.86(17) . . ?
B49 B52 B48 60.04(18) . . ?
B47 B52 B50 107.8(2) . . ?
B49 B52 B50 59.88(18) . . ?
B48 B52 B50 107.7(2) . . ?
B47 B52 B51 59.98(15) . . ?
B49 B52 B51 107.6(2) . . ?
B48 B52 B51 107.6(2) . . ?
B50 B52 B51 59.67(16) . . ?
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 1.569(3) . ?
C1 C2 1.691(3) . ?
C1 B4 1.716(3) . ?
C1 B5 1.724(3) . ?
C1 B6 1.742(3) . ?
C1 B3 1.748(3) . ?
C2 C16 1.497(3) . ?
C2 B7 1.718(3) . ?
C2 B11 1.720(3) . ?
C2 B3 1.727(3) . ?
C2 B6 1.731(3) . ?
C11 C12 1.526(3) . ?
C11 C13 1.527(3) . ?
C11 C14 1.544(3) . ?
C14 C15 1.522(3) . ?
C14 C25 1.579(3) . ?
C15 C16 1.331(3) . ?
C15 C26 1.470(3) . ?
C16 C17 1.501(3) . ?
C17 C18 1.527(3) . ?
C18 C19 1.523(3) . ?
C19 C21 1.520(4) . ?
C19 C20 1.521(4) . ?
C22 C24 1.529(4) . ?
C22 C23 1.536(4) . ?
C22 C25 1.540(3) . ?
C22 C41 1.565(3) . ?
C25 C26 1.516(3) . ?
C26 C27 1.338(3) . ?
C27 C42 1.500(3) . ?
C27 C28 1.505(3) . ?
C28 C29 1.523(3) . ?
C29 C30 1.526(3) . ?
C30 C31 1.510(4) . ?
C30 C32 1.517(4) . ?
C41 C42 1.692(3) . ?
C41 B44 1.704(3) . ?
C41 B46 1.723(3) . ?
C41 B45 1.724(4) . ?
C41 B43 1.753(3) . ?
C42 B51 1.712(3) . ?
C42 B47 1.717(3) . ?
C42 B43 1.722(3) . ?
C42 B46 1.732(3) . ?
B3 B8 1.761(4) . ?
B3 B7 1.767(4) . ?
B3 B4 1.771(4) . ?
B4 B5 1.774(4) . ?
B4 B9 1.782(4) . ?
B4 B8 1.783(4) . ?
B5 B6 1.768(3) . ?
B5 B9 1.769(4) . ?
B5 B10 1.769(4) . ?
B6 B10 1.754(4) . ?
B6 B11 1.767(4) . ?
B7 B12 1.772(4) . ?
B7 B11 1.774(4) . ?
B7 B8 1.774(4) . ?
B8 B9 1.776(4) . ?
B8 B12 1.785(4) . ?
B9 B12 1.778(4) . ?
B9 B10 1.782(4) . ?
B10 B11 1.775(4) . ?
B10 B12 1.776(4) . ?
B11 B12 1.773(4) . ?
B43 B48 1.752(4) . ?
B43 B47 1.765(4) . ?
B43 B44 1.770(4) . ?
B44 B45 1.771(5) . ?
B44 B48 1.777(4) . ?
B44 B49 1.779(5) . ?
B45 B50 1.760(4) . ?
B45 B46 1.762(4) . ?
B45 B49 1.765(4) . ?
B46 B50 1.764(4) . ?
B46 B51 1.770(4) . ?
B47 B52 1.765(4) . ?
B47 B48 1.767(4) . ?
B47 B51 1.772(4) . ?
B48 B52 1.776(5) . ?
B48 B49 1.777(5) . ?
B49 B50 1.773(5) . ?
B49 B52 1.775(4) . ?
B50 B51 1.770(4) . ?
B50 B52 1.778(4) . ?
B51 B52 1.780(4) . ?
