#------------------------------------------------------------------------------
#$Date: 2021-12-09 00:59:09 +0200 (Thu, 09 Dec 2021) $
#$Revision: 271274 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/93/7129366.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_7129366
loop_
_publ_author_name
'Cheng, Biao'
'Chen, Yu'
'Zhou, Peng'
'Xie, Zuowei'
_publ_section_title
;
 Rhodium-catalyzed sequential B(3)−, B(4)−, and
 B(5)-trifunctionalization of o-carboranes with three different
 substituents
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC05936J
_journal_year                    2021
_chemical_formula_sum            'C45 H56 B10 O4'
_chemical_formula_weight         768.99
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2021-06-04 deposited with the CCDC.	2021-12-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.828(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.398(2)
_cell_length_b                   12.3769(8)
_cell_length_c                   28.5896(18)
_cell_measurement_reflns_used    297
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      15
_cell_volume                     9029.9(11)
_computing_cell_refinement       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_data_collection       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_data_reduction        'BRUKER KAPPA APEXII DUO 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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            67963
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_min         1.474
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6867
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.131
_exptl_crystal_description       block
_exptl_crystal_F_000             3264
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         8192
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0542
_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)+(0.0829P)²+7.6006P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1487
_refine_ls_wR_factor_ref         0.1617
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6437
_reflns_number_total             8192
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc05936j2.cif
_cod_data_source_block           CYA98P
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7129366
_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   0.968
_shelx_estimated_absorpt_t_max   0.980
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.22914(6) 0.38403(13) 0.15974(6) 0.0308(4) Uani 1 1 d . . . . .
C2 C 0.28487(7) 0.32942(14) 0.19329(7) 0.0365(4) Uani 1 1 d . . . . .
C11 C 0.19865(7) 0.32234(14) 0.11638(7) 0.0363(4) Uani 1 1 d . . . . .
C12 C 0.17320(7) 0.49470(14) 0.07089(7) 0.0361(4) Uani 1 1 d . . . . .
C13 C 0.13665(8) 0.51714(16) 0.02313(7) 0.0404(4) Uani 1 1 d . . . . .
C14 C 0.09330(8) 0.45135(17) 0.00579(7) 0.0450(5) Uani 1 1 d . . . . .
H14A H 0.0888 0.3906 0.0234 0.054 Uiso 1 1 calc R U . . .
C15 C 0.05653(8) 0.47418(19) -0.03732(7) 0.0511(5) Uani 1 1 d . . . . .
C16 C 0.06426(10) 0.5644(2) -0.06307(8) 0.0592(6) Uani 1 1 d . . . . .
H16A H 0.0395 0.5812 -0.0917 0.071 Uiso 1 1 calc R U . . .
C17 C 0.10763(10) 0.6306(2) -0.04774(8) 0.0578(6) Uani 1 1 d . . . . .
C18 C 0.14400(9) 0.60540(18) -0.00448(7) 0.0504(5) Uani 1 1 d . . . . .
H18A H 0.1737 0.6483 0.0061 0.060 Uiso 1 1 calc R U . . .
C19 C 0.00973(10) 0.4018(2) -0.05482(9) 0.0712(7) Uani 1 1 d . . . . .
H19A H 0.0112 0.3438 -0.0322 0.107 Uiso 1 1 calc R U . . .
H19B H -0.0218 0.4427 -0.0575 0.107 Uiso 1 1 calc R U . . .
H19C H 0.0099 0.3726 -0.0859 0.107 Uiso 1 1 calc R U . . .
C20 C 0.11545(14) 0.7291(3) -0.07627(11) 0.0894(9) Uani 1 1 d . . . . .
H20A H 0.1475 0.7646 -0.0601 0.134 Uiso 1 1 calc R U . . .
H20B H 0.1172 0.7076 -0.1081 0.134 Uiso 1 1 calc R U . . .
H20C H 0.0866 0.7779 -0.0788 0.134 Uiso 1 1 calc R U . . .
C21 C 0.19884(7) 0.56322(14) 0.10479(6) 0.0330(4) Uani 1 1 d . . . . .
C22 C 0.19103(7) 0.68284(14) 0.10039(6) 0.0368(4) Uani 1 1 d . . . . .
C23 C 0.14151(8) 0.72762(17) 0.09355(8) 0.0477(5) Uani 1 1 d . . . . .
H23A H 0.1128 0.6824 0.0908 0.057 Uiso 1 1 calc R U . . .
C24 C 0.13409(11) 0.83826(19) 0.09070(10) 0.0636(7) Uani 1 1 d . . . . .
C25 C 0.17763(12) 0.90437(18) 0.09606(9) 0.0656(7) Uani 1 1 d . . . . .
H25A H 0.1731 0.9789 0.0949 0.079 Uiso 1 1 calc R U . . .
C26 C 0.22743(10) 0.86299(17) 0.10299(8) 0.0537(6) Uani 1 1 d . . . . .
C27 C 0.23351(8) 0.75150(16) 0.10512(7) 0.0441(5) Uani 1 1 d . . . . .
H27A H 0.2669 0.7222 0.1098 0.053 Uiso 1 1 calc R U . . .
C28 C 0.07977(14) 0.8858(3) 0.08187(16) 0.1141(14) Uani 1 1 d . . . . .
H28A H 0.0819 0.9632 0.0810 0.171 Uiso 1 1 calc R U . . .
H28B H 0.0584 0.8600 0.0515 0.171 Uiso 1 1 calc R U . . .
H28C H 0.0644 0.8646 0.1075 0.171 Uiso 1 1 calc R U . . .
C29 C 0.27393(12) 0.9365(2) 0.10812(11) 0.0779(8) Uani 1 1 d . . . . .
H29A H 0.3052 0.8939 0.1127 0.117 Uiso 1 1 calc R U . . .
H29B H 0.2695 0.9795 0.0794 0.117 Uiso 1 1 calc R U . . .
H29C H 0.2768 0.9830 0.1355 0.117 Uiso 1 1 calc R U . . .
C30 C 0.30166(8) 0.21783(16) 0.18153(8) 0.0479(5) Uani 1 1 d . . . . .
H30A H 0.3341 0.1991 0.2041 0.072 Uiso 1 1 calc R U . . .
H30B H 0.2752 0.1662 0.1838 0.072 Uiso 1 1 calc R U . . .
H30C H 0.3063 0.2175 0.1493 0.072 Uiso 1 1 calc R U . . .
C31 C 0.33977(10) 0.4337(2) 0.09266(9) 0.0609(6) Uani 1 1 d . . . . .
C32 C 0.34074(12) 0.3821(3) 0.04544(10) 0.0775(8) Uani 1 1 d . . . . .
C33 C 0.29302(18) 0.4170(4) 0.00738(12) 0.1340(16) Uani 1 1 d . . . . .
H33A H 0.2934 0.3843 -0.0230 0.201 Uiso 1 1 calc R U . . .
H33B H 0.2621 0.3949 0.0166 0.201 Uiso 1 1 calc R U . . .
H33C H 0.2931 0.4942 0.0042 0.201 Uiso 1 1 calc R U . . .
C34 C 0.3411(2) 0.2601(3) 0.05147(16) 0.1372(17) Uani 1 1 d . . . . .
H34A H 0.3417 0.2262 0.0214 0.206 Uiso 1 1 calc R U . . .
H34B H 0.3716 0.2389 0.0761 0.206 Uiso 1 1 calc R U . . .
H34C H 0.3102 0.2380 0.0607 0.206 Uiso 1 1 calc R U . . .
C35 C 0.39018(19) 0.4195(5) 0.03135(18) 0.173(2) Uani 1 1 d . . . . .
H35A H 0.3913 0.3870 0.0011 0.259 Uiso 1 1 calc R U . . .
H35B H 0.3896 0.4967 0.0281 0.259 Uiso 1 1 calc R U . . .
H35C H 0.4206 0.3983 0.0560 0.259 Uiso 1 1 calc R U . . .
C36 C 0.13706(7) 0.47072(14) 0.18572(6) 0.0333(4) Uani 1 1 d . . . . .
C37 C 0.10602(7) 0.36907(15) 0.18125(8) 0.0396(4) Uani 1 1 d . . . . .
C38 C 0.08025(8) 0.32881(17) 0.13604(9) 0.0511(5) Uani 1 1 d . . . . .
H38A H 0.0823 0.3663 0.1084 0.061 Uiso 1 1 calc R U . . .
C39 C 0.05165(9) 0.2341(2) 0.13139(12) 0.0696(8) Uani 1 1 d . . . . .
C40 C 0.04785(10) 0.18194(19) 0.17286(15) 0.0793(9) Uani 1 1 d . . . . .
H40A H 0.0277 0.1195 0.1700 0.095 Uiso 1 1 calc R U . . .
C41 C 0.07295(9) 0.2191(2) 0.21878(12) 0.0685(8) Uani 1 1 d . . . . .
C42 C 0.10294(8) 0.31284(17) 0.22234(9) 0.0503(5) Uani 1 1 d . . . . .
H42A H 0.1211 0.3379 0.2527 0.060 Uiso 1 1 calc R U . . .
C43 C 0.02607(13) 0.1889(3) 0.08176(14) 0.1085(13) Uani 1 1 d . . . . .
H43A H 0.0329 0.2361 0.0574 0.163 Uiso 1 1 calc R U . . .
H43B H 0.0401 0.1186 0.0786 0.163 Uiso 1 1 calc R U . . .
H43C H -0.0111 0.1835 0.0778 0.163 Uiso 1 1 calc R U . . .
C44 C 0.06858(13) 0.1631(4) 0.2644(2) 0.1115(17) Uani 1 1 d . . . . .
C45 C 0.11621(7) 0.56965(15) 0.18683(7) 0.0361(4) Uani 1 1 d . . . . .
H45A H 0.1402 0.6257 0.1890 0.043 Uiso 1 1 calc R U . . .
C46 C 0.06275(7) 0.60605(15) 0.18525(7) 0.0361(4) Uani 1 1 d . . . . .
C47 C 0.01999(7) 0.53992(16) 0.18527(7) 0.0387(4) Uani 1 1 d . . . . .
H47A H 0.0243 0.4653 0.1861 0.046 Uiso 1 1 calc R U . . .
C48 C -0.02872(7) 0.58294(17) 0.18411(7) 0.0446(5) Uani 1 1 d . . . . .
C49 C -0.03480(8) 0.69401(19) 0.18268(8) 0.0538(6) Uani 1 1 d . . . . .
H49A H -0.0676 0.7232 0.1815 0.065 Uiso 1 1 calc R U . . .
C50 C 0.00656(8) 0.76292(18) 0.18292(9) 0.0528(6) Uani 1 1 d . . . . .
C51 C 0.05471(8) 0.71763(16) 0.18442(8) 0.0448(5) Uani 1 1 d . . . . .
H51A H 0.0829 0.7631 0.1849 0.054 Uiso 1 1 calc R U . . .
C52 C -0.07446(8) 0.5103(2) 0.18416(10) 0.0633(6) Uani 1 1 d . . . . .
H52A H -0.0634 0.4362 0.1852 0.095 Uiso 1 1 calc R U . . .
H52B H -0.0873 0.5259 0.2120 0.095 Uiso 1 1 calc R U . . .
H52C H -0.1019 0.5225 0.1553 0.095 Uiso 1 1 calc R U . . .
C53 C -0.00039(12) 0.8844(2) 0.18167(13) 0.0868(9) Uani 1 1 d . . . . .
H53A H -0.0361 0.9016 0.1807 0.130 Uiso 1 1 calc R U . . .
H53B H 0.0224 0.9156 0.2101 0.130 Uiso 1 1 calc R U . . .
H53C H 0.0081 0.9130 0.1534 0.130 Uiso 1 1 calc R U . . .
O1 O 0.19470(6) 0.22656(11) 0.11476(6) 0.0538(4) Uani 1 1 d . . . . .
O2 O 0.17600(5) 0.38026(10) 0.07680(5) 0.0424(3) Uani 1 1 d . . . . .
O3 O 0.29828(5) 0.40016(11) 0.10883(5) 0.0457(3) Uani 1 1 d . . . . .
O4 O 0.37122(9) 0.4951(2) 0.11574(9) 0.1115(9) Uani 1 1 d . . . . .
B3 B 0.28833(8) 0.43404(17) 0.15215(8) 0.0359(5) Uani 1 1 d . . . . .
B4 B 0.23320(8) 0.51889(15) 0.15376(8) 0.0316(4) Uani 1 1 d . . . . .
B5 B 0.19835(8) 0.46231(15) 0.19484(7) 0.0314(4) Uani 1 1 d . . . . .
B6 B 0.23151(8) 0.33862(17) 0.21752(8) 0.0353(5) Uani 1 1 d . . . . .
H6 H 0.2099 0.2682 0.2259 0.042 Uiso 1 1 calc R U . . .
B7 B 0.33007(8) 0.42891(18) 0.21133(9) 0.0409(5) Uani 1 1 d . . . . .
H7 H 0.3725 0.4168 0.2169 0.049 Uiso 1 1 calc R U . . .
B8 B 0.29827(8) 0.55211(17) 0.18763(8) 0.0383(5) Uani 1 1 d . . . . .
H8 H 0.3197 0.6214 0.1780 0.046 Uiso 1 1 calc R U . . .
B9 B 0.24413(8) 0.56890(17) 0.21360(8) 0.0363(5) Uani 1 1 d . . . . .
H9 H 0.2308 0.6500 0.2208 0.044 Uiso 1 1 calc R U . . .
B10 B 0.24279(9) 0.45712(18) 0.25311(8) 0.0398(5) Uani 1 1 d . . . . .
H10 H 0.2287 0.4648 0.2860 0.048 Uiso 1 1 calc R U . . .
B11 B 0.29604(8) 0.37180(19) 0.25145(8) 0.0412(5) Uani 1 1 d . . . . .
H11 H 0.3164 0.3236 0.2830 0.049 Uiso 1 1 calc R U . . .
B12 B 0.30384(9) 0.51392(18) 0.24907(9) 0.0425(5) Uani 1 1 d . . . . .
H12 H 0.3292 0.5590 0.2793 0.051 Uiso 1 1 calc R U . . .
H44A H 0.0421(17) 0.199(3) 0.2797(14) 0.124(13) Uiso 1 1 d . . . . .
H44B H 0.095(2) 0.172(4) 0.2925(19) 0.17(2) Uiso 1 1 d . . . . .
H44C H 0.057(2) 0.101(4) 0.2606(19) 0.17(2) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 C1 C2 118.22(14) . . ?
C11 C1 B4 117.03(15) . . ?
C2 C1 B4 112.82(13) . . ?
C11 C1 B6 120.22(14) . . ?
C2 C1 B6 60.77(11) . . ?
B4 C1 B6 115.54(14) . . ?
C11 C1 B5 121.91(14) . . ?
C2 C1 B5 111.43(13) . . ?
B4 C1 B5 63.75(11) . . ?
B6 C1 B5 62.50(11) . . ?
C11 C1 B3 112.66(14) . . ?
C2 C1 B3 62.11(11) . . ?
B4 C1 B3 63.49(11) . . ?
B6 C1 B3 114.78(14) . . ?
B5 C1 B3 116.09(13) . . ?
C30 C2 C1 120.26(15) . . ?
C30 C2 B11 120.82(16) . . ?
C1 C2 B11 110.04(14) . . ?
C30 C2 B7 120.35(15) . . ?
C1 C2 B7 109.03(13) . . ?
B11 C2 B7 63.01(13) . . ?
C30 C2 B6 117.69(16) . . ?
C1 C2 B6 61.10(11) . . ?
B11 C2 B6 62.67(12) . . ?
B7 C2 B6 114.33(15) . . ?
C30 C2 B3 116.91(16) . . ?
C1 C2 B3 60.78(10) . . ?
B11 C2 B3 113.60(15) . . ?
B7 C2 B3 61.28(12) . . ?
B6 C2 B3 113.92(13) . . ?
O1 C11 O2 118.88(17) . . ?
O1 C11 C1 124.17(17) . . ?
O2 C11 C1 116.92(15) . . ?
C21 C12 O2 122.96(16) . . ?
C21 C12 C13 129.74(17) . . ?
O2 C12 C13 107.27(15) . . ?
C14 C13 C18 118.69(18) . . ?
C14 C13 C12 120.11(18) . . ?
C18 C13 C12 121.17(18) . . ?
C13 C14 C15 121.5(2) . . ?
C16 C15 C14 118.2(2) . . ?
C16 C15 C19 121.7(2) . . ?
C14 C15 C19 120.1(2) . . ?
C15 C16 C17 122.2(2) . . ?
C16 C17 C18 118.3(2) . . ?
C16 C17 C20 121.5(2) . . ?
C18 C17 C20 120.1(2) . . ?
C13 C18 C17 121.0(2) . . ?
C12 C21 C22 122.33(16) . . ?
C12 C21 B4 119.90(16) . . ?
C22 C21 B4 117.35(15) . . ?
C27 C22 C23 118.60(18) . . ?
C27 C22 C21 120.54(17) . . ?
C23 C22 C21 120.81(17) . . ?
C24 C23 C22 121.2(2) . . ?
C23 C24 C25 118.5(2) . . ?
C23 C24 C28 120.7(3) . . ?
C25 C24 C28 120.9(2) . . ?
C26 C25 C24 122.0(2) . . ?
C25 C26 C27 118.1(2) . . ?
C25 C26 C29 121.0(2) . . ?
C27 C26 C29 120.9(2) . . ?
C22 C27 C26 121.6(2) . . ?
O4 C31 O3 121.0(2) . . ?
O4 C31 C32 126.9(2) . . ?
O3 C31 C32 112.2(2) . . ?
C31 C32 C33 109.0(3) . . ?
C31 C32 C34 108.8(3) . . ?
C33 C32 C34 110.3(3) . . ?
C31 C32 C35 108.7(3) . . ?
C33 C32 C35 109.6(3) . . ?
C34 C32 C35 110.4(4) . . ?
C45 C36 C37 123.46(16) . . ?
C45 C36 B5 117.72(16) . . ?
C37 C36 B5 118.54(15) . . ?
C42 C37 C38 119.16(19) . . ?
C42 C37 C36 120.15(18) . . ?
C38 C37 C36 120.68(18) . . ?
C39 C38 C37 121.3(2) . . ?
C40 C39 C38 118.2(3) . . ?
C40 C39 C43 121.4(3) . . ?
C38 C39 C43 120.3(3) . . ?
C39 C40 C41 122.5(2) . . ?
C40 C41 C42 118.0(2) . . ?
C40 C41 C44 122.8(3) . . ?
C42 C41 C44 119.2(4) . . ?
C37 C42 C41 120.8(2) . . ?
C36 C45 C46 132.27(17) . . ?
C47 C46 C51 117.45(17) . . ?
C47 C46 C45 126.20(17) . . ?
C51 C46 C45 116.34(17) . . ?
C48 C47 C46 121.42(18) . . ?
C49 C48 C47 118.87(19) . . ?
C49 C48 C52 120.43(19) . . ?
C47 C48 C52 120.7(2) . . ?
C48 C49 C50 121.79(18) . . ?
C51 C50 C49 117.97(19) . . ?
C51 C50 C53 120.6(2) . . ?
C49 C50 C53 121.4(2) . . ?
C50 C51 C46 122.48(19) . . ?
C11 O2 C12 128.90(14) . . ?
C31 O3 B3 124.18(17) . . ?
O3 B3 C1 112.45(15) . . ?
O3 B3 B8 136.66(17) . . ?
C1 B3 B8 103.24(14) . . ?
O3 B3 C2 115.11(15) . . ?
C1 B3 C2 57.11(10) . . ?
B8 B3 C2 104.49(15) . . ?
O3 B3 B7 128.77(16) . . ?
C1 B3 B7 103.11(14) . . ?
B8 B3 B7 60.91(12) . . ?
C2 B3 B7 57.49(11) . . ?
O3 B3 B4 122.26(16) . . ?
C1 B3 B4 56.61(10) . . ?
B8 B3 B4 60.29(11) . . ?
C2 B3 B4 103.30(14) . . ?
B7 B3 B4 107.79(15) . . ?
C21 B4 C1 113.72(15) . . ?
C21 B4 B9 131.08(15) . . ?
C1 B4 B9 104.30(14) . . ?
C21 B4 B8 131.42(16) . . ?
C1 B4 B8 104.46(14) . . ?
B9 B4 B8 60.06(12) . . ?
C21 B4 B3 117.98(15) . . ?
C1 B4 B3 59.90(11) . . ?
B9 B4 B3 107.14(14) . . ?
B8 B4 B3 58.61(11) . . ?
C21 B4 B5 116.33(14) . . ?
C1 B4 B5 59.60(11) . . ?
B9 B4 B5 59.49(11) . . ?
B8 B4 B5 108.34(15) . . ?
B3 B4 B5 109.80(14) . . ?
C36 B5 C1 123.60(15) . . ?
C36 B5 B10 124.16(15) . . ?
C1 B5 B10 103.12(13) . . ?
C36 B5 B9 126.26(15) . . ?
C1 B5 B9 101.87(13) . . ?
B10 B5 B9 60.58(12) . . ?
C36 B5 B6 120.01(15) . . ?
C1 B5 B6 58.53(11) . . ?
B10 B5 B6 59.19(12) . . ?
B9 B5 B6 107.00(14) . . ?
C36 B5 B4 122.60(15) . . ?
C1 B5 B4 56.65(10) . . ?
B10 B5 B4 107.43(14) . . ?
B9 B5 B4 59.25(11) . . ?
B6 B5 B4 106.39(13) . . ?
C2 B6 C1 58.13(11) . . ?
C2 B6 B10 104.56(15) . . ?
C1 B6 B10 103.87(14) . . ?
C2 B6 B11 57.86(12) . . ?
C1 B6 B11 103.95(14) . . ?
B10 B6 B11 59.84(12) . . ?
C2 B6 B5 106.45(14) . . ?
C1 B6 B5 58.97(10) . . ?
B10 B6 B5 59.73(12) . . ?
B11 B6 B5 108.03(15) . . ?
C2 B7 B3 61.23(12) . . ?
C2 B7 B12 105.19(15) . . ?
B3 B7 B12 108.48(15) . . ?
C2 B7 B11 58.38(12) . . ?
B3 B7 B11 109.77(15) . . ?
B12 B7 B11 60.08(13) . . ?
C2 B7 B8 106.12(14) . . ?
B3 B7 B8 59.32(12) . . ?
B12 B7 B8 60.34(13) . . ?
B11 B7 B8 108.57(15) . . ?
B3 B8 B9 108.64(14) . . ?
B3 B8 B7 59.78(12) . . ?
B9 B8 B7 106.87(16) . . ?
B3 B8 B12 108.02(15) . . ?
B9 B8 B12 59.68(12) . . ?
B7 B8 B12 59.32(13) . . ?
B3 B8 B4 61.10(11) . . ?
B9 B8 B4 59.46(11) . . ?
B7 B8 B4 107.54(14) . . ?
B12 B8 B4 107.28(15) . . ?
B4 B9 B5 61.26(11) . . ?
B4 B9 B12 108.58(15) . . ?
B5 B9 B12 108.87(15) . . ?
B4 B9 B8 60.48(12) . . ?
B5 B9 B8 110.09(14) . . ?
B12 B9 B8 60.30(13) . . ?
B4 B9 B10 108.31(15) . . ?
B5 B9 B10 59.69(12) . . ?
B12 B9 B10 60.16(12) . . ?
B8 B9 B10 108.64(15) . . ?
B6 B10 B11 60.45(12) . . ?
B6 B10 B5 61.07(12) . . ?
B11 B10 B5 109.58(15) . . ?
B6 B10 B12 108.12(15) . . ?
B11 B10 B12 59.83(13) . . ?
B5 B10 B12 108.36(16) . . ?
B6 B10 B9 107.80(15) . . ?
B11 B10 B9 107.46(16) . . ?
B5 B10 B9 59.72(12) . . ?
B12 B10 B9 59.50(12) . . ?
C2 B11 B10 105.72(15) . . ?
C2 B11 B12 105.17(16) . . ?
B10 B11 B12 60.65(13) . . ?
C2 B11 B7 58.61(12) . . ?
B10 B11 B7 108.46(16) . . ?
B12 B11 B7 59.83(13) . . ?
C2 B11 B6 59.48(12) . . ?
B10 B11 B6 59.71(12) . . ?
B12 B11 B6 108.19(15) . . ?
B7 B11 B6 108.17(15) . . ?
B7 B12 B11 60.09(13) . . ?
B7 B12 B9 107.93(16) . . ?
B11 B12 B9 107.87(15) . . ?
B7 B12 B8 60.33(13) . . ?
B11 B12 B8 108.57(16) . . ?
B9 B12 B8 60.02(12) . . ?
B7 B12 B10 107.76(15) . . ?
B11 B12 B10 59.51(12) . . ?
B9 B12 B10 60.33(12) . . ?
B8 B12 B10 108.55(15) . . ?
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 1.502(2) . ?
C1 C2 1.679(2) . ?
C1 B4 1.684(2) . ?
C1 B6 1.731(3) . ?
C1 B5 1.739(3) . ?
C1 B3 1.745(3) . ?
C2 C30 1.514(3) . ?
C2 B11 1.696(3) . ?
C2 B7 1.700(3) . ?
C2 B6 1.725(3) . ?
C2 B3 1.767(3) . ?
C11 O1 1.190(2) . ?
C11 O2 1.344(2) . ?
C12 C21 1.334(3) . ?
C12 O2 1.426(2) . ?
C12 C13 1.483(3) . ?
C13 C14 1.388(3) . ?
C13 C18 1.390(3) . ?
C14 C15 1.389(3) . ?
C15 C16 1.381(3) . ?
C15 C19 1.505(3) . ?
C16 C17 1.385(3) . ?
C17 C18 1.393(3) . ?
C17 C20 1.511(3) . ?
C21 C22 1.496(2) . ?
C21 B4 1.560(3) . ?
C22 C27 1.386(3) . ?
C22 C23 1.387(3) . ?
C23 C24 1.383(3) . ?
C24 C25 1.387(4) . ?
C24 C28 1.510(4) . ?
C25 C26 1.377(4) . ?
C26 C27 1.389(3) . ?
C26 C29 1.505(3) . ?
C31 O4 1.192(3) . ?
C31 O3 1.358(3) . ?
C31 C32 1.500(4) . ?
C32 C33 1.502(5) . ?
C32 C34 1.521(5) . ?
C32 C35 1.533(5) . ?
C36 C45 1.346(2) . ?
C36 C37 1.489(3) . ?
C36 B5 1.575(3) . ?
C37 C42 1.386(3) . ?
C37 C38 1.390(3) . ?
C38 C39 1.383(3) . ?
C39 C40 1.376(4) . ?
C39 C43 1.514(4) . ?
C40 C41 1.389(4) . ?
C41 C42 1.393(3) . ?
C41 C44 1.507(5) . ?
C45 C46 1.471(2) . ?
C46 C47 1.394(3) . ?
C46 C51 1.396(3) . ?
C47 C48 1.384(3) . ?
C48 C49 1.383(3) . ?
C48 C52 1.506(3) . ?
C49 C50 1.384(3) . ?
C50 C51 1.380(3) . ?
C50 C53 1.514(3) . ?
O3 B3 1.395(3) . ?
B3 B8 1.760(3) . ?
B3 B7 1.768(3) . ?
B3 B4 1.805(3) . ?
B4 B9 1.772(3) . ?
B4 B8 1.791(3) . ?
B4 B5 1.808(3) . ?
B5 B10 1.776(3) . ?
B5 B9 1.777(3) . ?
B5 B6 1.800(3) . ?
B6 B10 1.766(3) . ?
B6 B11 1.779(3) . ?
B7 B12 1.770(3) . ?
B7 B11 1.775(3) . ?
B7 B8 1.788(3) . ?
B8 B9 1.783(3) . ?
B8 B12 1.788(3) . ?
B9 B12 1.777(3) . ?
B9 B10 1.792(3) . ?
B10 B11 1.769(3) . ?
B10 B12 1.789(3) . ?
B11 B12 1.774(3) . ?
