#------------------------------------------------------------------------------
#$Date: 2020-04-08 01:48:13 +0300 (Wed, 08 Apr 2020) $
#$Revision: 250454 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/46/4134630.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_4134630
loop_
_publ_author_name
'Au, Yik Ki'
'Lyu, Hairong'
'Quan, Yangjian'
'Xie, Zuowei'
_publ_section_title
;
 Copper-Catalyzed Electrochemical Selective B-H Oxygenation of
 o-Carboranes at Room Temperature.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c02490
_journal_year                    2020
_chemical_formula_sum            'C29 H36 B10 N2 O3 S2'
_chemical_formula_weight         632.82
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                100.936(5)
_cell_angle_beta                 99.267(5)
_cell_angle_gamma                94.811(5)
_cell_formula_units_Z            2
_cell_length_a                   8.7666(13)
_cell_length_b                   11.1964(18)
_cell_length_c                   17.168(3)
_cell_measurement_reflns_used    3167
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      15
_cell_volume                     1621.5(5)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0574
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            38585
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.247
_diffrn_reflns_theta_min         2.371
_exptl_absorpt_coefficient_mu    0.200
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4609
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_description       block
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         5851
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0571
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0844P)²+0.9911P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1555
_refine_ls_wR_factor_ref         0.1657
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4924
_reflns_number_total             5851
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c02490_si_006.cif
_cod_data_source_block           6ae
_cod_original_cell_volume        1621.5(4)
_cod_database_code               4134630
_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   0.924
_shelx_estimated_absorpt_t_max   0.961
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S -0.15989(10) 0.10235(7) 0.82642(6) 0.0675(3) Uani 1 1 d . . . . .
S2 S -0.14213(10) 1.04718(7) 0.59325(5) 0.0662(3) Uani 1 1 d . . . . .
O1 O 0.6939(2) 0.51157(18) 0.75329(11) 0.0571(5) Uani 1 1 d . . . . .
O2 O 0.29531(19) 0.47736(15) 0.76099(9) 0.0430(4) Uani 1 1 d . . . . .
O3 O 0.3183(2) 0.72975(15) 0.70467(9) 0.0421(4) Uani 1 1 d . . . . .
N1 N 0.5932(2) 0.63608(17) 0.67398(11) 0.0354(4) Uani 1 1 d . . . . .
H1A H 0.5362 0.6950 0.6741 0.042 Uiso 1 1 calc R U . . .
N2 N 0.5202(2) 0.75857(18) 0.55900(11) 0.0418(5) Uani 1 1 d . . . . .
C1 C 0.5301(2) 0.65277(19) 0.80719(12) 0.0294(4) Uani 1 1 d . . . . .
C2 C 0.6423(3) 0.7209(2) 0.89955(12) 0.0338(5) Uani 1 1 d . . . . .
C11 C 0.8215(3) 0.7237(2) 0.90974(14) 0.0421(6) Uani 1 1 d . . . . .
H11A H 0.8471 0.7066 0.8555 0.050 Uiso 1 1 calc R U . . .
C12 C 0.8842(3) 0.6268(3) 0.9531(2) 0.0600(8) Uani 1 1 d . . . . .
H12A H 0.8314 0.5477 0.9260 0.090 Uiso 1 1 calc R U . . .
H12B H 0.9937 0.6276 0.9529 0.090 Uiso 1 1 calc R U . . .
H12C H 0.8670 0.6440 1.0078 0.090 Uiso 1 1 calc R U . . .
C13 C 0.9038(3) 0.8489(3) 0.9519(2) 0.0652(8) Uani 1 1 d . . . . .
H13A H 0.8636 0.9096 0.9241 0.098 Uiso 1 1 calc R U . . .
H13B H 0.8867 0.8665 1.0065 0.098 Uiso 1 1 calc R U . . .
H13C H 1.0134 0.8502 0.9517 0.098 Uiso 1 1 calc R U . . .
C14 C 0.6152(2) 0.59194(19) 0.74164(12) 0.0314(5) Uani 1 1 d . . . . .
C15 C 0.6518(2) 0.5981(2) 0.60242(12) 0.0329(5) Uani 1 1 d . . . . .
C16 C 0.7433(3) 0.5059(2) 0.58893(14) 0.0399(5) Uani 1 1 d . . . . .
H16A H 0.7734 0.4627 0.6289 0.048 Uiso 1 1 calc R U . . .
C17 C 0.7916(3) 0.4770(2) 0.51369(16) 0.0477(6) Uani 1 1 d . . . . .
H17A H 0.8543 0.4146 0.5048 0.057 Uiso 1 1 calc R U . . .
C18 C 0.7490(3) 0.5380(2) 0.45381(15) 0.0482(6) Uani 1 1 d . . . . .
H18A H 0.7819 0.5165 0.4047 0.058 Uiso 1 1 calc R U . . .
C19 C 0.6557(3) 0.6331(2) 0.46601(13) 0.0397(5) Uani 1 1 d . . . . .
C20 C 0.6039(3) 0.7011(3) 0.40714(15) 0.0525(7) Uani 1 1 d . . . . .
H20A H 0.6302 0.6824 0.3562 0.063 Uiso 1 1 calc R U . . .
C21 C 0.5166(4) 0.7928(3) 0.42478(16) 0.0576(7) Uani 1 1 d . . . . .
H21A H 0.4821 0.8376 0.3863 0.069 Uiso 1 1 calc R U . . .
C22 C 0.4783(3) 0.8197(3) 0.50237(15) 0.0508(6) Uani 1 1 d . . . . .
H22A H 0.4202 0.8844 0.5142 0.061 Uiso 1 1 calc R U . . .
C23 C 0.6077(3) 0.6656(2) 0.54142(13) 0.0341(5) Uani 1 1 d . . . . .
C24 C 0.1872(3) 0.3923(2) 0.77849(13) 0.0380(5) Uani 1 1 d . . . . .
C25 C 0.2326(3) 0.2838(2) 0.79562(14) 0.0437(6) Uani 1 1 d . . . . .
H25A H 0.3359 0.2690 0.7978 0.052 Uiso 1 1 calc R U . . .
C26 C 0.1235(3) 0.1965(2) 0.80967(16) 0.0478(6) Uani 1 1 d . . . . .
H26A H 0.1542 0.1231 0.8208 0.057 Uiso 1 1 calc R U . . .
C27 C -0.0303(3) 0.2179(2) 0.80720(15) 0.0436(6) Uani 1 1 d . . . . .
C28 C -0.0737(3) 0.3270(2) 0.78957(18) 0.0506(6) Uani 1 1 d . . . . .
H28A H -0.1767 0.3424 0.7874 0.061 Uiso 1 1 calc R U . . .
C29 C 0.0348(3) 0.4138(2) 0.77499(17) 0.0486(6) Uani 1 1 d . . . . .
H29A H 0.0041 0.4867 0.7628 0.058 Uiso 1 1 calc R U . . .
C30 C -0.3438(4) 0.1582(4) 0.8107(2) 0.0826(11) Uani 1 1 d . . . . .
H30A H -0.4223 0.1002 0.8200 0.124 Uiso 1 1 calc R U . . .
H30B H -0.3403 0.2350 0.8474 0.124 Uiso 1 1 calc R U . . .
H30C H -0.3680 0.1695 0.7562 0.124 Uiso 1 1 calc R U . . .
C31 C 0.2132(3) 0.8094(2) 0.68235(13) 0.0372(5) Uani 1 1 d . . . . .
C32 C 0.0561(3) 0.7787(2) 0.67840(17) 0.0519(7) Uani 1 1 d . . . . .
H32A H 0.0202 0.7068 0.6927 0.062 Uiso 1 1 calc R U . . .
C33 C -0.0476(3) 0.8558(3) 0.65296(18) 0.0552(7) Uani 1 1 d . . . . .
H33A H -0.1534 0.8363 0.6515 0.066 Uiso 1 1 calc R U . . .
C34 C 0.0038(3) 0.9617(2) 0.62962(15) 0.0440(6) Uani 1 1 d . . . . .
C35 C 0.1610(3) 0.9912(2) 0.63415(16) 0.0468(6) Uani 1 1 d . . . . .
H35A H 0.1971 1.0626 0.6193 0.056 Uiso 1 1 calc R U . . .
C36 C 0.2660(3) 0.9152(2) 0.66080(15) 0.0445(6) Uani 1 1 d . . . . .
H36A H 0.3721 0.9359 0.6641 0.053 Uiso 1 1 calc R U . . .
C37 C -0.0351(5) 1.1810(3) 0.5773(2) 0.0749(10) Uani 1 1 d . . . . .
H37A H -0.1063 1.2334 0.5572 0.112 Uiso 1 1 calc R U . . .
H37B H 0.0279 1.2241 0.6273 0.112 Uiso 1 1 calc R U . . .
H37C H 0.0305 1.1574 0.5387 0.112 Uiso 1 1 calc R U . . .
B3 B 0.5294(3) 0.5817(2) 0.88802(14) 0.0345(5) Uani 1 1 d . . . . .
H3 H 0.5803 0.4962 0.8924 0.041 Uiso 1 1 calc R U . . .
B4 B 0.3543(3) 0.5829(2) 0.81828(14) 0.0328(5) Uani 1 1 d . . . . .
B5 B 0.3690(3) 0.7291(2) 0.78606(15) 0.0338(5) Uani 1 1 d . . . . .
B6 B 0.5563(3) 0.8094(2) 0.83641(15) 0.0349(5) Uani 1 1 d . . . . .
H6 H 0.6250 0.8692 0.8076 0.042 Uiso 1 1 calc R U . . .
B7 B 0.5388(3) 0.7007(3) 0.97306(15) 0.0406(6) Uani 1 1 d . . . . .
H7 H 0.5935 0.6923 1.0338 0.049 Uiso 1 1 calc R U . . .
B8 B 0.3575(3) 0.6161(3) 0.92362(15) 0.0397(6) Uani 1 1 d . . . . .
H8 H 0.2945 0.5528 0.9525 0.048 Uiso 1 1 calc R U . . .
B9 B 0.2588(3) 0.7072(3) 0.86093(16) 0.0398(6) Uani 1 1 d . . . . .
H9 H 0.1311 0.7030 0.8491 0.048 Uiso 1 1 calc R U . . .
B10 B 0.3838(3) 0.8478(3) 0.87140(16) 0.0406(6) Uani 1 1 d . . . . .
H10 H 0.3383 0.9351 0.8662 0.049 Uiso 1 1 calc R U . . .
B11 B 0.5542(3) 0.8423(3) 0.94094(16) 0.0420(6) Uani 1 1 d . . . . .
H11 H 0.6185 0.9261 0.9808 0.050 Uiso 1 1 calc R U . . .
B12 B 0.3711(3) 0.7781(3) 0.95569(16) 0.0438(6) Uani 1 1 d . . . . .
H12 H 0.3150 0.8201 1.0053 0.053 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'
N N 0.0061 0.0033 '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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
C27 S1 C30 103.84(14) . . ?
C34 S2 C37 103.85(15) . . ?
B4 O2 C24 119.39(17) . . ?
C31 O3 B5 120.40(18) . . ?
C14 N1 C15 128.16(19) . . ?
C22 N2 C23 117.5(2) . . ?
C14 C1 B6 118.70(17) . . ?
C14 C1 B4 119.83(17) . . ?
B6 C1 B4 115.25(17) . . ?
C14 C1 C2 117.10(17) . . ?
B6 C1 C2 60.39(13) . . ?
B4 C1 C2 111.22(15) . . ?
C14 C1 B3 115.35(17) . . ?
B6 C1 B3 112.25(16) . . ?
B4 C1 B3 62.53(14) . . ?
C2 C1 B3 60.35(13) . . ?
C14 C1 B5 122.73(16) . . ?
B6 C1 B5 63.02(14) . . ?
B4 C1 B5 63.73(14) . . ?
C2 C1 B5 111.12(16) . . ?
B3 C1 B5 114.31(17) . . ?
C11 C2 B7 123.87(18) . . ?
C11 C2 B11 122.62(19) . . ?
B7 C2 B11 62.63(16) . . ?
C11 C2 C1 118.62(17) . . ?
B7 C2 C1 108.41(16) . . ?
B11 C2 C1 108.00(17) . . ?
C11 C2 B6 116.65(18) . . ?
B7 C2 B6 112.65(18) . . ?
B11 C2 B6 61.69(14) . . ?
C1 C2 B6 59.49(12) . . ?
C11 C2 B3 118.93(19) . . ?
B7 C2 B3 61.73(14) . . ?
B11 C2 B3 112.39(18) . . ?
C1 C2 B3 59.85(12) . . ?
B6 C2 B3 111.06(17) . . ?
C13 C11 C12 110.0(2) . . ?
C13 C11 C2 111.6(2) . . ?
C12 C11 C2 113.3(2) . . ?
O1 C14 N1 125.4(2) . . ?
O1 C14 C1 120.31(19) . . ?
N1 C14 C1 114.28(18) . . ?
C16 C15 N1 125.7(2) . . ?
C16 C15 C23 120.3(2) . . ?
N1 C15 C23 114.02(19) . . ?
C15 C16 C17 119.3(2) . . ?
C18 C17 C16 121.8(2) . . ?
C17 C18 C19 120.1(2) . . ?
C18 C19 C23 119.4(2) . . ?
C18 C19 C20 124.3(2) . . ?
C23 C19 C20 116.3(2) . . ?
C21 C20 C19 120.2(2) . . ?
C20 C21 C22 119.0(2) . . ?
N2 C22 C21 123.7(3) . . ?
N2 C23 C19 123.2(2) . . ?
N2 C23 C15 117.72(19) . . ?
C19 C23 C15 119.0(2) . . ?
C29 C24 C25 120.1(2) . . ?
C29 C24 O2 120.2(2) . . ?
C25 C24 O2 119.7(2) . . ?
C24 C25 C26 119.8(2) . . ?
C27 C26 C25 120.6(2) . . ?
C28 C27 C26 118.7(2) . . ?
C28 C27 S1 123.9(2) . . ?
C26 C27 S1 117.39(19) . . ?
C27 C28 C29 120.7(2) . . ?
C24 C29 C28 120.0(2) . . ?
C36 C31 C32 120.3(2) . . ?
C36 C31 O3 119.8(2) . . ?
C32 C31 O3 119.8(2) . . ?
C31 C32 C33 119.4(2) . . ?
C32 C33 C34 120.9(3) . . ?
C35 C34 C33 119.0(2) . . ?
C35 C34 S2 124.9(2) . . ?
C33 C34 S2 116.1(2) . . ?
C34 C35 C36 120.4(2) . . ?
C31 C36 C35 120.0(2) . . ?
C1 B3 C2 59.81(12) . . ?
C1 B3 B8 104.86(18) . . ?
C2 B3 B8 106.17(19) . . ?
C1 B3 B7 105.71(17) . . ?
C2 B3 B7 58.33(14) . . ?
B8 B3 B7 60.47(15) . . ?
C1 B3 B4 58.69(12) . . ?
C2 B3 B4 107.69(17) . . ?
B8 B3 B4 59.84(14) . . ?
B7 B3 B4 108.65(19) . . ?
O2 B4 C1 115.13(18) . . ?
O2 B4 B8 130.19(19) . . ?
C1 B4 B8 104.45(17) . . ?
O2 B4 B9 130.4(2) . . ?
C1 B4 B9 103.75(17) . . ?
B8 B4 B9 60.56(15) . . ?
O2 B4 B3 118.8(2) . . ?
C1 B4 B3 58.79(13) . . ?
B8 B4 B3 59.20(14) . . ?
B9 B4 B3 107.12(18) . . ?
O2 B4 B5 118.73(18) . . ?
C1 B4 B5 58.43(13) . . ?
B8 B4 B5 107.13(18) . . ?
B9 B4 B5 58.64(14) . . ?
B3 B4 B5 107.01(17) . . ?
O3 B5 C1 115.81(18) . . ?
O3 B5 B10 129.4(2) . . ?
C1 B5 B10 104.49(17) . . ?
O3 B5 B9 129.4(2) . . ?
C1 B5 B9 103.94(17) . . ?
B10 B5 B9 61.44(15) . . ?
O3 B5 B6 119.22(19) . . ?
C1 B5 B6 57.93(13) . . ?
B10 B5 B6 59.61(15) . . ?
B9 B5 B6 107.79(18) . . ?
O3 B5 B4 118.34(19) . . ?
C1 B5 B4 57.84(13) . . ?
B10 B5 B4 108.39(17) . . ?
B9 B5 B4 59.47(14) . . ?
B6 B5 B4 106.29(17) . . ?
C1 B6 C2 60.12(13) . . ?
C1 B6 B11 106.14(17) . . ?
C2 B6 B11 58.69(14) . . ?
C1 B6 B10 104.89(18) . . ?
C2 B6 B10 106.15(18) . . ?
B11 B6 B10 60.02(15) . . ?
C1 B6 B5 59.05(13) . . ?
C2 B6 B5 107.75(17) . . ?
B11 B6 B5 107.63(18) . . ?
B10 B6 B5 59.00(15) . . ?
C2 B7 B3 59.94(14) . . ?
C2 B7 B8 106.74(17) . . ?
B3 B7 B8 59.60(15) . . ?
C2 B7 B11 58.89(15) . . ?
B3 B7 B11 107.97(18) . . ?
B8 B7 B11 108.3(2) . . ?
C2 B7 B12 105.92(18) . . ?
B3 B7 B12 107.40(19) . . ?
B8 B7 B12 60.09(16) . . ?
B11 B7 B12 59.98(16) . . ?
B3 B8 B4 60.96(14) . . ?
B3 B8 B7 59.93(15) . . ?
B4 B8 B7 109.13(18) . . ?
B3 B8 B12 107.71(19) . . ?
B4 B8 B12 107.88(18) . . ?
B7 B8 B12 60.15(16) . . ?
B3 B8 B9 108.12(17) . . ?
B4 B8 B9 60.07(14) . . ?
B7 B8 B9 107.73(19) . . ?
B12 B8 B9 59.14(15) . . ?
B12 B9 B5 107.95(19) . . ?
B12 B9 B4 108.09(19) . . ?
B5 B9 B4 61.89(14) . . ?
B12 B9 B8 60.10(16) . . ?
B5 B9 B8 108.76(18) . . ?
B4 B9 B8 59.37(14) . . ?
B12 B9 B10 60.00(16) . . ?
B5 B9 B10 59.07(15) . . ?
B4 B9 B10 108.44(18) . . ?
B8 B9 B10 107.75(19) . . ?
B5 B10 B11 109.38(19) . . ?
B5 B10 B6 61.39(15) . . ?
B11 B10 B6 59.82(15) . . ?
B5 B10 B12 107.40(19) . . ?
B11 B10 B12 60.10(16) . . ?
B6 B10 B12 107.33(19) . . ?
B5 B10 B9 59.49(15) . . ?
B11 B10 B9 107.44(19) . . ?
B6 B10 B9 107.65(18) . . ?
B12 B10 B9 58.90(15) . . ?
C2 B11 B6 59.62(14) . . ?
C2 B11 B10 106.99(18) . . ?
B6 B11 B10 60.16(15) . . ?
C2 B11 B7 58.48(14) . . ?
B6 B11 B7 107.63(18) . . ?
B10 B11 B7 108.8(2) . . ?
C2 B11 B12 105.72(19) . . ?
B6 B11 B12 107.79(19) . . ?
B10 B11 B12 60.34(16) . . ?
B7 B11 B12 60.14(16) . . ?
B9 B12 B11 108.76(19) . . ?
B9 B12 B8 60.76(16) . . ?
B11 B12 B8 108.0(2) . . ?
B9 B12 B7 108.72(19) . . ?
B11 B12 B7 59.89(16) . . ?
B8 B12 B7 59.77(16) . . ?
B9 B12 B10 61.10(16) . . ?
B11 B12 B10 59.56(16) . . ?
B8 B12 B10 109.13(19) . . ?
B7 B12 B10 107.93(19) . . ?
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
S1 C27 1.763(3) . ?
S1 C30 1.776(4) . ?
S2 C34 1.766(2) . ?
S2 C37 1.790(4) . ?
O1 C14 1.206(3) . ?
O2 B4 1.387(3) . ?
O2 C24 1.395(3) . ?
O3 C31 1.395(3) . ?
O3 B5 1.398(3) . ?
N1 C14 1.339(3) . ?
N1 C15 1.413(3) . ?
N2 C22 1.315(3) . ?
N2 C23 1.360(3) . ?
C1 C14 1.534(3) . ?
C1 B6 1.715(3) . ?
C1 B4 1.724(3) . ?
C1 C2 1.726(3) . ?
C1 B3 1.726(3) . ?
C1 B5 1.735(3) . ?
C2 C11 1.549(3) . ?
C2 B7 1.706(3) . ?
C2 B11 1.713(4) . ?
C2 B6 1.730(3) . ?
C2 B3 1.735(3) . ?
C11 C13 1.512(4) . ?
C11 C12 1.519(4) . ?
C15 C16 1.367(3) . ?
C15 C23 1.428(3) . ?
C16 C17 1.412(3) . ?
C17 C18 1.359(4) . ?
C18 C19 1.402(4) . ?
C19 C23 1.417(3) . ?
C19 C20 1.417(4) . ?
C20 C21 1.350(4) . ?
C21 C22 1.409(4) . ?
C24 C29 1.372(4) . ?
C24 C25 1.378(3) . ?
C25 C26 1.391(4) . ?
C26 C27 1.384(4) . ?
C27 C28 1.382(4) . ?
C28 C29 1.388(4) . ?
C31 C36 1.372(3) . ?
C31 C32 1.379(4) . ?
C32 C33 1.381(4) . ?
C33 C34 1.385(4) . ?
C34 C35 1.377(4) . ?
C35 C36 1.387(3) . ?
B3 B8 1.759(4) . ?
B3 B7 1.765(4) . ?
B3 B4 1.791(3) . ?
B4 B8 1.771(3) . ?
B4 B9 1.784(4) . ?
B4 B5 1.827(3) . ?
B5 B10 1.761(4) . ?
B5 B9 1.768(4) . ?
B5 B6 1.803(4) . ?
B6 B11 1.766(4) . ?
B6 B10 1.772(4) . ?
B7 B8 1.775(4) . ?
B7 B11 1.777(4) . ?
B7 B12 1.782(4) . ?
B8 B12 1.781(4) . ?
B8 B9 1.792(4) . ?
B9 B12 1.763(4) . ?
B9 B10 1.803(4) . ?
B10 B11 1.769(4) . ?
B10 B12 1.783(4) . ?
B11 B12 1.779(4) . ?
