#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:16:03 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179782 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/78/7007821.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_7007821
loop_
_publ_author_name
'Laromaine, Anna'
'Teixidor, Francesc'
'Kivekäs, Raikko'
'Sillanpää, Reijo'
'Arca, Massimiliano'
'Lippolis, Vito'
'Crespo, Eulàlia'
'Viñas, Clara'
_publ_section_title
;
 Synthesis, reactivity and structural studies of selenide bridged
 carboranyl compounds.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5240
_journal_page_last               5247
_journal_paper_doi               10.1039/b610944f
_journal_year                    2006
_chemical_formula_moiety         'C6 H26 B20 Se2'
_chemical_formula_sum            'C6 H26 B20 Se2'
_chemical_formula_weight         472.39
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.738(2)
_cell_angle_beta                 90.839(2)
_cell_angle_gamma                115.038(3)
_cell_formula_units_Z            2
_cell_length_a                   7.1599(4)
_cell_length_b                   7.8129(5)
_cell_length_c                   21.7731(15)
_cell_measurement_reflns_used    3090
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      1.018
_cell_volume                     1095.80(12)
_computing_cell_refinement       'HKL Scalepack (Otwinowsky & Minor, 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
;
HKL Denzo and Scalepack (Otwinowsky & Minor, 1997)
;
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1990)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           Mok\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_sigmaI/netI    0.0879
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            6010
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.90
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    3.365
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.840
_refine_diff_density_min         -0.832
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         3700
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0502
_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)+(0.0675P)²+0.0000P] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1199
_refine_ls_wR_factor_ref         0.1339
_reflns_number_gt                2695
_reflns_number_total             3700
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b610944f.txt
_cod_data_source_block           compound_2
_cod_database_code               7007821
loop_
_symmetry_equiv_pos_as_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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1 Se 0.52163(9) 0.39062(8) 0.28040(3) 0.0310(2) Uani 1 d . . .
Se2 Se 0.41817(8) 0.41956(7) 0.18293(3) 0.0303(2) Uani 1 d . . .
C1 C 0.4067(8) 0.5336(7) 0.3332(2) 0.0227(11) Uani 1 d . . .
C2 C 0.2095(8) 0.4094(7) 0.3767(3) 0.0261(12) Uani 1 d . . .
B3 B 0.4559(9) 0.5304(9) 0.4102(3) 0.0257(14) Uani 1 d . . .
H3 H 0.5485 0.4586 0.4279 0.031 Uiso 1 calc R . .
B4 B 0.5729(9) 0.7431(8) 0.3746(3) 0.0274(14) Uani 1 d . . .
H4 H 0.7438 0.8148 0.3701 0.033 Uiso 1 calc R . .
B5 B 0.3913(10) 0.7326(8) 0.3151(3) 0.0278(14) Uani 1 d . . .
H5 H 0.4416 0.7969 0.2711 0.033 Uiso 1 calc R . .
B6 B 0.1670(9) 0.5168(9) 0.3160(3) 0.0287(15) Uani 1 d . . .
H6 H 0.0710 0.4364 0.2727 0.034 Uiso 1 calc R . .
B7 B 0.2371(10) 0.5328(9) 0.4469(3) 0.0298(15) Uani 1 d . . .
H7 H 0.1855 0.4652 0.4903 0.036 Uiso 1 calc R . .
B8 B 0.4645(10) 0.7460(9) 0.4469(3) 0.0303(15) Uani 1 d . . .
H8 H 0.5629 0.8199 0.4904 0.036 Uiso 1 calc R . .
B9 B 0.4257(10) 0.8741(9) 0.3874(3) 0.0324(15) Uani 1 d . . .
H9 H 0.4984 1.0333 0.3914 0.039 Uiso 1 calc R . .
B10 B 0.1728(10) 0.7331(9) 0.3515(3) 0.0292(15) Uani 1 d . . .
H10 H 0.0779 0.7999 0.3317 0.035 Uiso 1 calc R . .
B11 B 0.0571(10) 0.5247(9) 0.3885(3) 0.0295(15) Uani 1 d . . .
H11 H -0.1138 0.4523 0.3929 0.035 Uiso 1 calc R . .
B12 B 0.2171(10) 0.7439(9) 0.4328(3) 0.0331(16) Uani 1 d . . .
H12 H 0.1526 0.8184 0.4669 0.040 Uiso 1 calc R . .
C13 C 0.1189(9) 0.1936(8) 0.3679(3) 0.0386(15) Uani 1 d . . .
H13A H -0.0136 0.1416 0.3872 0.058 Uiso 1 calc R . .
H13B H 0.2144 0.1518 0.3873 0.058 Uiso 1 calc R . .
H13C H 0.0975 0.1482 0.3236 0.058 Uiso 1 calc R . .
C21 C 0.6636(8) 0.6240(7) 0.1563(2) 0.0209(11) Uani 1 d . . .
C22 C 0.7876(8) 0.5580(7) 0.0991(3) 0.0251(12) Uani 1 d . . .
B23 B 0.6273(9) 0.6613(8) 0.0819(3) 0.0255(14) Uani 1 d . . .
H23 H 0.4781 0.5835 0.0533 0.031 Uiso 1 calc R . .
B24 B 0.6574(9) 0.8350(8) 0.1460(3) 0.0251(14) Uani 1 d . . .
H24 H 0.5298 0.8757 0.1592 0.030 Uiso 1 calc R . .
B25 B 0.8296(9) 0.8164(8) 0.2025(3) 0.0249(13) Uani 1 d . . .
H25 H 0.8152 0.8438 0.2533 0.030 Uiso 1 calc R . .
B26 B 0.9038(10) 0.6362(9) 0.1719(3) 0.0272(14) Uani 1 d . . .
H26 H 0.9359 0.5427 0.2022 0.033 Uiso 1 calc R . .
B27 B 0.8665(9) 0.7239(9) 0.0494(3) 0.0280(14) Uani 1 d . . .
H27 H 0.8765 0.6909 -0.0014 0.034 Uiso 1 calc R . .
B28 B 0.7917(10) 0.9041(9) 0.0790(3) 0.0285(14) Uani 1 d . . .
H28 H 0.7532 0.9921 0.0479 0.034 Uiso 1 calc R . .
B29 B 0.9201(10) 1.0012(9) 0.1535(3) 0.0311(15) Uani 1 d . . .
H29 H 0.9679 1.1538 0.1719 0.037 Uiso 1 calc R . .
B30 B 1.0734(10) 0.8803(9) 0.1701(3) 0.0327(15) Uani 1 d . . .
H30 H 1.2214 0.9522 0.1996 0.039 Uiso 1 calc R . .
B31 B 1.0407(9) 0.7099(9) 0.1049(3) 0.0283(14) Uani 1 d . . .
H31 H 1.1673 0.6684 0.0911 0.034 Uiso 1 calc R . .
B32 B 1.0505(10) 0.9357(9) 0.0931(3) 0.0331(15) Uani 1 d . . .
H32 H 1.1833 1.0443 0.0716 0.040 Uiso 1 calc R . .
C33 C 0.7129(9) 0.3487(7) 0.0760(3) 0.0320(13) Uani 1 d . . .
H33A H 0.5704 0.2982 0.0585 0.048 Uiso 1 calc R . .
H33B H 0.7185 0.2791 0.1105 0.048 Uiso 1 calc R . .
H33C H 0.8017 0.3337 0.0440 0.048 Uiso 1 calc R . .
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'
Se Se -0.0929 2.2259 '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
C1 Se1 Se2 102.23(15) . . ?
C21 Se2 Se1 103.16(15) . . ?
B5 C1 B6 63.1(3) . . ?
B5 C1 C2 111.1(4) . . ?
B6 C1 C2 60.9(3) . . ?
B5 C1 B4 63.6(3) . . ?
B6 C1 B4 115.2(4) . . ?
C2 C1 B4 110.4(4) . . ?
B5 C1 B3 115.1(4) . . ?
B6 C1 B3 113.6(4) . . ?
C2 C1 B3 60.4(3) . . ?
B4 C1 B3 62.5(3) . . ?
B5 C1 Se1 123.8(4) . . ?
B6 C1 Se1 120.6(4) . . ?
C2 C1 Se1 117.6(3) . . ?
B4 C1 Se1 118.6(3) . . ?
B3 C1 Se1 112.2(3) . . ?
C13 C2 B7 121.8(5) . . ?
C13 C2 B11 121.2(5) . . ?
B7 C2 B11 63.4(4) . . ?
C13 C2 C1 118.8(4) . . ?
B7 C2 C1 109.9(4) . . ?
B11 C2 C1 109.5(4) . . ?
C13 C2 B3 117.6(4) . . ?
B7 C2 B3 62.9(4) . . ?
B11 C2 B3 114.5(4) . . ?
C1 C2 B3 60.1(3) . . ?
C13 C2 B6 116.6(5) . . ?
B7 C2 B6 114.6(4) . . ?
B11 C2 B6 62.8(3) . . ?
C1 C2 B6 59.5(3) . . ?
B3 C2 B6 112.0(4) . . ?
C1 B3 C2 59.5(3) . . ?
C1 B3 B8 105.0(4) . . ?
C2 B3 B8 104.9(4) . . ?
C1 B3 B7 105.3(4) . . ?
C2 B3 B7 57.7(3) . . ?
B8 B3 B7 59.9(3) . . ?
C1 B3 B4 58.7(3) . . ?
C2 B3 B4 106.6(4) . . ?
B8 B3 B4 59.8(4) . . ?
B7 B3 B4 107.8(4) . . ?
C1 B3 H3 123.6 . . ?
C2 B3 H3 123.5 . . ?
B8 B3 H3 123.2 . . ?
B7 B3 H3 122.7 . . ?
B4 B3 H3 121.8 . . ?
C1 B4 B9 104.6(4) . . ?
C1 B4 B8 105.0(4) . . ?
B9 B4 B8 61.3(4) . . ?
C1 B4 B3 58.7(3) . . ?
B9 B4 B3 108.6(4) . . ?
B8 B4 B3 59.8(4) . . ?
C1 B4 B5 57.5(3) . . ?
B9 B4 B5 60.1(4) . . ?
B8 B4 B5 108.7(4) . . ?
B3 B4 B5 107.0(4) . . ?
C1 B4 H4 125.2 . . ?
B9 B4 H4 121.7 . . ?
B8 B4 H4 121.6 . . ?
B3 B4 H4 121.8 . . ?
B5 B4 H4 122.0 . . ?
C1 B5 B10 104.9(4) . . ?
C1 B5 B6 58.7(3) . . ?
B10 B5 B6 60.1(3) . . ?
C1 B5 B9 104.7(4) . . ?
B10 B5 B9 60.6(4) . . ?
B6 B5 B9 108.5(4) . . ?
C1 B5 B4 58.8(3) . . ?
B10 B5 B4 107.4(5) . . ?
B6 B5 B4 107.8(4) . . ?
B9 B5 B4 59.0(4) . . ?
C1 B5 H5 124.6 . . ?
B10 B5 H5 122.2 . . ?
B6 B5 H5 121.3 . . ?
B9 B5 H5 122.3 . . ?
B4 B5 H5 122.1 . . ?
C1 B6 C2 59.6(3) . . ?
C1 B6 B10 104.3(4) . . ?
C2 B6 B10 104.3(5) . . ?
C1 B6 B5 58.2(3) . . ?
C2 B6 B5 106.3(4) . . ?
B10 B6 B5 59.8(3) . . ?
C1 B6 B11 105.6(4) . . ?
C2 B6 B11 57.7(3) . . ?
B10 B6 B11 59.7(4) . . ?
B5 B6 B11 108.0(4) . . ?
C1 B6 H6 123.8 . . ?
C2 B6 H6 123.7 . . ?
B10 B6 H6 123.7 . . ?
B5 B6 H6 121.9 . . ?
B11 B6 H6 122.4 . . ?
C2 B7 B8 106.2(4) . . ?
C2 B7 B12 105.4(5) . . ?
B8 B7 B12 60.6(4) . . ?
C2 B7 B11 58.5(3) . . ?
B8 B7 B11 108.8(5) . . ?
B12 B7 B11 60.1(4) . . ?
C2 B7 B3 59.4(3) . . ?
B8 B7 B3 59.8(3) . . ?
B12 B7 B3 107.9(4) . . ?
B11 B7 B3 107.8(4) . . ?
C2 B7 H7 123.9 . . ?
B8 B7 H7 121.5 . . ?
B12 B7 H7 122.1 . . ?
B11 B7 H7 121.6 . . ?
B3 B7 H7 121.7 . . ?
B3 B8 B4 60.4(3) . . ?
B3 B8 B7 60.3(3) . . ?
B4 B8 B7 108.5(4) . . ?
B3 B8 B12 107.6(4) . . ?
B4 B8 B12 107.3(5) . . ?
B7 B8 B12 59.7(4) . . ?
B3 B8 B9 107.3(5) . . ?
B4 B8 B9 59.1(4) . . ?
B7 B8 B9 107.7(5) . . ?
B12 B8 B9 59.8(4) . . ?
B3 B8 H8 121.7 . . ?
B4 B8 H8 121.8 . . ?
B7 B8 H8 121.4 . . ?
B12 B8 H8 122.2 . . ?
B9 B8 H8 122.4 . . ?
B4 B9 B5 60.8(4) . . ?
B4 B9 B12 107.6(4) . . ?
B5 B9 B12 107.4(5) . . ?
B4 B9 B10 107.8(4) . . ?
B5 B9 B10 59.3(4) . . ?
B12 B9 B10 59.7(4) . . ?
B4 B9 B8 59.5(4) . . ?
B5 B9 B8 107.8(4) . . ?
B12 B9 B8 59.7(3) . . ?
B10 B9 B8 107.2(4) . . ?
B4 B9 H9 121.6 . . ?
B5 B9 H9 121.8 . . ?
B12 B9 H9 122.1 . . ?
B10 B9 H9 122.3 . . ?
B8 B9 H9 122.2 . . ?
B5 B10 B11 108.8(4) . . ?
B5 B10 B6 60.1(3) . . ?
B11 B10 B6 60.4(4) . . ?
B5 B10 B12 108.4(5) . . ?
B11 B10 B12 60.0(4) . . ?
B6 B10 B12 108.2(4) . . ?
B5 B10 B9 60.1(4) . . ?
B11 B10 B9 108.5(5) . . ?
B6 B10 B9 108.2(4) . . ?
B12 B10 B9 60.1(4) . . ?
B5 B10 H10 121.3 . . ?
B11 B10 H10 121.2 . . ?
B6 B10 H10 121.6 . . ?
B12 B10 H10 121.7 . . ?
B9 B10 H10 121.6 . . ?
C2 B11 B10 105.6(4) . . ?
C2 B11 B12 104.9(4) . . ?
B10 B11 B12 60.3(4) . . ?
C2 B11 B7 58.1(3) . . ?
B10 B11 B7 107.9(4) . . ?
B12 B11 B7 59.8(4) . . ?
C2 B11 B6 59.4(3) . . ?
B10 B11 B6 59.8(3) . . ?
B12 B11 B6 108.0(4) . . ?
B7 B11 B6 107.5(4) . . ?
C2 B11 H11 124.3 . . ?
B10 B11 H11 122.0 . . ?
B12 B11 H11 122.3 . . ?
B7 B11 H11 122.0 . . ?
B6 B11 H11 121.5 . . ?
B7 B12 B11 60.1(4) . . ?
B7 B12 B10 107.6(5) . . ?
B11 B12 B10 59.6(4) . . ?
B7 B12 B8 59.7(4) . . ?
B11 B12 B8 108.0(4) . . ?
B10 B12 B8 108.1(5) . . ?
B7 B12 B9 108.1(5) . . ?
B11 B12 B9 108.2(5) . . ?
B10 B12 B9 60.2(4) . . ?
B8 B12 B9 60.5(4) . . ?
B7 B12 H12 121.9 . . ?
B11 B12 H12 121.8 . . ?
B10 B12 H12 121.9 . . ?
B8 B12 H12 121.6 . . ?
B9 B12 H12 121.3 . . ?
C2 C13 H13A 109.5 . . ?
C2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
B25 C21 C22 111.1(4) . . ?
B25 C21 B24 63.7(3) . . ?
C22 C21 B24 111.1(4) . . ?
B25 C21 B26 63.2(3) . . ?
C22 C21 B26 60.1(3) . . ?
B24 C21 B26 115.2(4) . . ?
B25 C21 B23 115.4(4) . . ?
C22 C21 B23 60.4(3) . . ?
B24 C21 B23 63.2(3) . . ?
B26 C21 B23 112.6(4) . . ?
B25 C21 Se2 125.2(4) . . ?
C22 C21 Se2 115.9(3) . . ?
B24 C21 Se2 119.2(3) . . ?
B26 C21 Se2 120.6(3) . . ?
B23 C21 Se2 111.5(3) . . ?
C33 C22 B31 122.0(4) . . ?
C33 C22 B27 120.7(5) . . ?
B31 C22 B27 63.1(3) . . ?
C33 C22 C21 119.2(4) . . ?
B31 C22 C21 109.9(4) . . ?
B27 C22 C21 109.3(4) . . ?
C33 C22 B26 118.1(5) . . ?
B31 C22 B26 63.1(4) . . ?
B27 C22 B26 114.5(4) . . ?
C21 C22 B26 60.1(3) . . ?
C33 C22 B23 116.5(4) . . ?
B31 C22 B23 113.7(4) . . ?
B27 C22 B23 62.0(3) . . ?
C21 C22 B23 60.0(3) . . ?
B26 C22 B23 112.4(4) . . ?
C21 B23 C22 59.6(3) . . ?
C21 B23 B27 106.0(4) . . ?
C22 B23 B27 58.3(3) . . ?
C21 B23 B28 104.4(4) . . ?
C22 B23 B28 105.4(4) . . ?
B27 B23 B28 60.6(3) . . ?
C21 B23 B24 58.3(3) . . ?
C22 B23 B24 106.5(4) . . ?
B27 B23 B24 108.4(4) . . ?
B28 B23 B24 59.4(3) . . ?
C21 B23 H23 123.8 . . ?
C22 B23 H23 123.2 . . ?
B27 B23 H23 121.8 . . ?
B28 B23 H23 123.3 . . ?
B24 B23 H23 122.0 . . ?
C21 B24 B28 104.8(4) . . ?
C21 B24 B29 104.2(4) . . ?
B28 B24 B29 60.6(4) . . ?
C21 B24 B23 58.5(3) . . ?
B28 B24 B23 59.7(3) . . ?
B29 B24 B23 107.5(4) . . ?
C21 B24 B25 57.6(3) . . ?
B28 B24 B25 108.3(4) . . ?
B29 B24 B25 60.2(3) . . ?
B23 B24 B25 106.6(4) . . ?
C21 B24 H24 125.2 . . ?
B28 B24 H24 121.9 . . ?
B29 B24 H24 122.3 . . ?
B23 B24 H24 122.2 . . ?
B25 B24 H24 122.1 . . ?
C21 B25 B30 105.4(4) . . ?
C21 B25 B26 59.1(3) . . ?
B30 B25 B26 60.1(4) . . ?
C21 B25 B29 104.5(4) . . ?
B30 B25 B29 59.9(4) . . ?
B26 B25 B29 107.5(4) . . ?
C21 B25 B24 58.7(3) . . ?
B30 B25 B24 107.7(4) . . ?
B26 B25 B24 107.8(4) . . ?
B29 B25 B24 59.4(3) . . ?
C21 B25 H25 124.4 . . ?
B30 B25 H25 122.1 . . ?
B26 B25 H25 121.5 . . ?
B29 B25 H25 122.9 . . ?
B24 B25 H25 121.8 . . ?
C22 B26 C21 59.8(3) . . ?
C22 B26 B31 57.9(3) . . ?
C21 B26 B31 105.5(4) . . ?
C22 B26 B25 106.4(4) . . ?
C21 B26 B25 57.7(3) . . ?
B31 B26 B25 108.3(4) . . ?
C22 B26 B30 105.3(4) . . ?
C21 B26 B30 104.3(4) . . ?
B31 B26 B30 60.3(3) . . ?
B25 B26 B30 60.0(3) . . ?
C22 B26 H26 123.2 . . ?
C21 B26 H26 124.1 . . ?
B31 B26 H26 122.1 . . ?
B25 B26 H26 122.0 . . ?
B30 B26 H26 123.1 . . ?
C22 B27 B23 59.8(3) . . ?
C22 B27 B31 58.4(3) . . ?
B23 B27 B31 108.1(5) . . ?
C22 B27 B28 106.2(4) . . ?
B23 B27 B28 60.1(3) . . ?
B31 B27 B28 108.1(4) . . ?
C22 B27 B32 105.5(4) . . ?
B23 B27 B32 108.2(5) . . ?
B31 B27 B32 60.1(3) . . ?
B28 B27 B32 60.0(4) . . ?
C22 B27 H27 123.8 . . ?
B23 B27 H27 121.2 . . ?
B31 B27 H27 121.7 . . ?
B28 B27 H27 121.9 . . ?
B32 B27 H27 122.2 . . ?
B24 B28 B23 60.9(3) . . ?
B24 B28 B27 108.6(4) . . ?
B23 B28 B27 59.3(3) . . ?
B24 B28 B32 108.5(5) . . ?
B23 B28 B32 107.7(4) . . ?
B27 B28 B32 60.2(3) . . ?
B24 B28 B29 59.9(4) . . ?
B23 B28 B29 108.0(5) . . ?
B27 B28 B29 107.9(4) . . ?
B32 B28 B29 60.0(4) . . ?
B24 B28 H28 121.0 . . ?
B23 B28 H28 121.9 . . ?
B27 B28 H28 121.8 . . ?
B32 B28 H28 121.6 . . ?
B29 B28 H28 121.9 . . ?
B24 B29 B30 108.6(4) . . ?
B24 B29 B32 108.2(4) . . ?
B30 B29 B32 60.6(4) . . ?
B24 B29 B28 59.5(4) . . ?
B30 B29 B28 108.2(5) . . ?
B32 B29 B28 60.0(4) . . ?
B24 B29 B25 60.5(3) . . ?
B30 B29 B25 59.9(3) . . ?
B32 B29 B25 108.4(5) . . ?
B28 B29 B25 107.7(4) . . ?
B24 B29 H29 121.5 . . ?
B30 B29 H29 121.3 . . ?
B32 B29 H29 121.4 . . ?
B28 B29 H29 122.1 . . ?
B25 B29 H29 121.7 . . ?
B25 B30 B29 60.2(4) . . ?
B25 B30 B26 60.0(3) . . ?
B29 B30 B26 107.7(4) . . ?
B25 B30 B31 107.8(4) . . ?
B29 B30 B31 107.3(5) . . ?
B26 B30 B31 59.7(4) . . ?
B25 B30 B32 107.9(4) . . ?
B29 B30 B32 59.7(4) . . ?
B26 B30 B32 107.3(4) . . ?
B31 B30 B32 59.6(4) . . ?
B25 B30 H30 121.5 . . ?
B29 B30 H30 121.9 . . ?
B26 B30 H30 122.0 . . ?
B31 B30 H30 122.1 . . ?
B32 B30 H30 122.1 . . ?
C22 B31 B27 58.5(3) . . ?
C22 B31 B26 59.0(3) . . ?
B27 B31 B26 107.4(4) . . ?
C22 B31 B32 105.8(4) . . ?
B27 B31 B32 60.4(4) . . ?
B26 B31 B32 108.2(4) . . ?
C22 B31 B30 105.8(4) . . ?
B27 B31 B30 108.4(4) . . ?
B26 B31 B30 59.9(3) . . ?
B32 B31 B30 60.4(4) . . ?
C22 B31 H31 124.1 . . ?
B27 B31 H31 121.7 . . ?
B26 B31 H31 121.8 . . ?
B32 B31 H31 121.8 . . ?
B30 B31 H31 121.8 . . ?
B29 B32 B28 60.0(4) . . ?
B29 B32 B31 107.6(5) . . ?
B28 B32 B31 107.4(4) . . ?
B29 B32 B27 107.6(5) . . ?
B28 B32 B27 59.8(4) . . ?
B31 B32 B27 59.5(3) . . ?
B29 B32 B30 59.7(4) . . ?
B28 B32 B30 107.5(5) . . ?
B31 B32 B30 60.0(4) . . ?
B27 B32 B30 107.3(4) . . ?
B29 B32 H32 121.9 . . ?
B28 B32 H32 122.0 . . ?
B31 B32 H32 122.0 . . ?
B27 B32 H32 122.2 . . ?
B30 B32 H32 122.0 . . ?
C22 C33 H33A 109.5 . . ?
C22 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C22 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
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
Se1 C1 1.948(5) . ?
Se1 Se2 2.3012(8) . ?
Se2 C21 1.953(5) . ?
C1 B5 1.689(7) . ?
C1 B6 1.698(8) . ?
C1 C2 1.701(7) . ?
C1 B4 1.712(7) . ?
C1 B3 1.713(8) . ?
C2 C13 1.518(7) . ?
C2 B7 1.686(8) . ?
C2 B11 1.692(8) . ?
C2 B3 1.718(8) . ?
C2 B6 1.723(8) . ?
B3 B8 1.767(9) . ?
B3 B7 1.776(9) . ?
B3 B4 1.778(9) . ?
B3 H3 1.1200 . ?
B4 B9 1.761(9) . ?
B4 B8 1.768(9) . ?
B4 B5 1.793(9) . ?
B4 H4 1.1200 . ?
B5 B10 1.765(9) . ?
B5 B6 1.771(9) . ?
B5 B9 1.781(9) . ?
B5 H5 1.1200 . ?
B6 B10 1.770(9) . ?
B6 B11 1.781(9) . ?
B6 H6 1.1200 . ?
B7 B8 1.769(9) . ?
B7 B12 1.771(9) . ?
B7 B11 1.775(9) . ?
B7 H7 1.1200 . ?
B8 B12 1.786(9) . ?
B8 B9 1.800(9) . ?
B8 H8 1.1200 . ?
B9 B12 1.788(9) . ?
B9 B10 1.789(9) . ?
B9 H9 1.1200 . ?
B10 B11 1.768(9) . ?
B10 B12 1.781(9) . ?
B10 H10 1.1200 . ?
B11 B12 1.776(9) . ?
B11 H11 1.1200 . ?
B12 H12 1.1200 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C21 B25 1.684(7) . ?
C21 C22 1.702(7) . ?
C21 B24 1.705(7) . ?
C21 B26 1.709(8) . ?
C21 B23 1.710(7) . ?
C22 C33 1.516(7) . ?
C22 B31 1.688(8) . ?
C22 B27 1.689(8) . ?
C22 B26 1.708(8) . ?
C22 B23 1.715(8) . ?
B23 B27 1.752(9) . ?
B23 B28 1.768(8) . ?
B23 B24 1.789(9) . ?
B23 H23 1.1200 . ?
B24 B28 1.762(9) . ?
B24 B29 1.770(9) . ?
B24 B25 1.789(8) . ?
B24 H24 1.1200 . ?
B25 B30 1.778(8) . ?
B25 B26 1.779(8) . ?
B25 B29 1.784(9) . ?
B25 H25 1.1200 . ?
B26 B31 1.777(9) . ?
B26 B30 1.780(9) . ?
B26 H26 1.1200 . ?
B27 B31 1.768(9) . ?
B27 B28 1.776(8) . ?
B27 B32 1.784(9) . ?
B27 H27 1.1200 . ?
B28 B32 1.780(9) . ?
B28 B29 1.781(9) . ?
B28 H28 1.1200 . ?
B29 B30 1.779(9) . ?
B29 B32 1.780(9) . ?
B29 H29 1.1200 . ?
B30 B31 1.788(9) . ?
B30 B32 1.795(9) . ?
B30 H30 1.1200 . ?
B31 B32 1.780(9) . ?
B31 H31 1.1200 . ?
B32 H32 1.1200 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 C1 Se1 Se2 111.2(3) . . . . ?
C1 Se1 Se2 C21 99.1(2) . . . . ?
C22 C21 Se2 Se1 109.8(3) . . . . ?
Se1 C1 C2 C13 -5.8(6) . . . . ?
Se2 C21 C22 C33 -4.4(6) . . . . ?
C22 C21 Se2 Se1 109.8(3) . . . . ?
C33 C22 C2 C13 3.1(4) . . . . ?
