#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:16:03 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179782 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/78/7007820.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_7007820
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 Se'
_chemical_formula_sum            'C6 H26 B20 Se'
_chemical_formula_weight         393.43
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 118.572(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.9969(3)
_cell_length_b                   11.7558(5)
_cell_length_c                   14.2199(5)
_cell_measurement_reflns_used    3715
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.682
_cell_measurement_theta_min      0.407
_cell_volume                     2054.86(13)
_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 0.970
_diffrn_measured_fraction_theta_max 0.970
_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  0.0371
_diffrn_reflns_av_sigmaI/netI    0.0531
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6748
_diffrn_reflns_theta_full        25.64
_diffrn_reflns_theta_max         25.64
_diffrn_reflns_theta_min         2.41
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    1.816
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         3776
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0353
_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)+(0.0295P)²+1.7067P] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.0804
_reflns_number_gt                2969
_reflns_number_total             3776
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b610944f.txt
_cod_data_source_block           compound_1
_cod_original_cell_volume        2054.86(12)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7007820
loop_
_symmetry_equiv_pos_as_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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Se Se 0.13118(2) -0.03464(2) 0.94488(2) 0.01955(10) Uani 1 d . . .
C1 C 0.26714(19) -0.1132(2) 1.0319(2) 0.0145(6) Uani 1 d . . .
C2 C 0.3064(2) -0.1311(2) 1.1640(2) 0.0171(6) Uani 1 d . . .
B3 B 0.2375(3) -0.2394(3) 1.0746(3) 0.0227(7) Uani 1 d . . .
H3 H 0.1532 -0.2673 1.0541 0.027 Uiso 1 calc R . .
B4 B 0.2836(3) -0.2368(3) 0.9773(3) 0.0224(7) Uani 1 d . . .
H4 H 0.2303 -0.2647 0.8926 0.027 Uiso 1 calc R . .
B5 B 0.3755(2) -0.1205(3) 1.0084(2) 0.0175(7) Uani 1 d . . .
H5 H 0.3827 -0.0723 0.9441 0.021 Uiso 1 calc R . .
B6 B 0.3853(2) -0.0515(3) 1.1252(2) 0.0142(6) Uani 1 d . . .
H6 H 0.3973 0.0425 1.1379 0.017 Uiso 1 calc R . .
B7 B 0.3514(3) -0.2660(3) 1.2015(3) 0.0249(8) Uani 1 d . . .
H7 H 0.3429 -0.3138 1.2653 0.030 Uiso 1 calc R . .
B8 B 0.3396(3) -0.3351(3) 1.0852(3) 0.0278(8) Uani 1 d . . .
H8 H 0.3239 -0.4287 1.0722 0.033 Uiso 1 calc R . .
B9 B 0.4258(3) -0.2611(3) 1.0452(3) 0.0237(8) Uani 1 d . . .
H9 H 0.4678 -0.3064 1.0059 0.028 Uiso 1 calc R . .
B10 B 0.4888(3) -0.1453(3) 1.1360(3) 0.0205(7) Uani 1 d . . .
H10 H 0.5717 -0.1130 1.1564 0.025 Uiso 1 calc R . .
B11 B 0.4433(2) -0.1512(3) 1.2334(3) 0.0210(7) Uani 1 d . . .
H11 H 0.4959 -0.1234 1.3182 0.025 Uiso 1 calc R . .
B12 B 0.4674(3) -0.2790(3) 1.1826(3) 0.0234(8) Uani 1 d . . .
H12 H 0.5371 -0.3362 1.2338 0.028 Uiso 1 calc R . .
C13 C 0.2462(2) -0.0678(3) 1.2120(2) 0.0277(7) Uani 1 d . . .
H13A H 0.2940 -0.0097 1.2617 0.042 Uiso 1 calc R . .
H13B H 0.2240 -0.1213 1.2507 0.042 Uiso 1 calc R . .
H13C H 0.1816 -0.0312 1.1548 0.042 Uiso 1 calc R . .
C21 C 0.1585(2) 0.1240(2) 0.93093(19) 0.0140(6) Uani 1 d . . .
C22 C 0.1637(2) 0.1642(2) 0.8177(2) 0.0171(6) Uani 1 d . . .
B23 B 0.0428(2) 0.1771(3) 0.8222(2) 0.0217(7) Uani 1 d . . .
H23 H -0.0313 0.1248 0.7718 0.026 Uiso 1 calc R . .
B24 B 0.0799(3) 0.2169(3) 0.9567(3) 0.0213(7) Uani 1 d . . .
H24 H 0.0293 0.1922 0.9952 0.026 Uiso 1 calc R . .
B25 B 0.2238(2) 0.2202(3) 1.0313(3) 0.0192(7) Uani 1 d . . .
H25 H 0.2679 0.1981 1.1185 0.023 Uiso 1 calc R . .
B26 B 0.2762(2) 0.1825(3) 0.9424(2) 0.0152(7) Uani 1 d . . .
H26 H 0.3541 0.1342 0.9703 0.018 Uiso 1 calc R . .
B27 B 0.0888(3) 0.2850(3) 0.7664(3) 0.0233(8) Uani 1 d . . .
H27 H 0.0441 0.3059 0.6789 0.028 Uiso 1 calc R . .
B28 B 0.0355(3) 0.3209(3) 0.8539(3) 0.0241(8) Uani 1 d . . .
H28 H -0.0444 0.3657 0.8245 0.029 Uiso 1 calc R . .
B29 B 0.1482(3) 0.3489(3) 0.9827(3) 0.0247(8) Uani 1 d . . .
H29 H 0.1427 0.4134 1.0379 0.030 Uiso 1 calc R . .
B30 B 0.2713(3) 0.3269(3) 0.9752(3) 0.0227(7) Uani 1 d . . .
H30 H 0.3475 0.3760 1.0260 0.027 Uiso 1 calc R . .
B31 B 0.2329(3) 0.2882(3) 0.8409(3) 0.0217(7) Uani 1 d . . .
H31 H 0.2838 0.3113 0.8024 0.026 Uiso 1 calc R . .
B32 B 0.1549(3) 0.3910(3) 0.8655(3) 0.0259(8) Uani 1 d . . .
H32 H 0.1544 0.4828 0.8440 0.031 Uiso 1 calc R . .
C33 C 0.1697(2) 0.0729(3) 0.7457(2) 0.0248(7) Uani 1 d . . .
H33A H 0.2058 0.1035 0.7067 0.037 Uiso 1 calc R . .
H33B H 0.0960 0.0481 0.6945 0.037 Uiso 1 calc R . .
H33C H 0.2112 0.0079 0.7893 0.037 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
C21 Se C1 110.11(11) . . ?
C2 C1 B5 111.27(19) . . ?
C2 C1 B6 60.80(15) . . ?
B5 C1 B6 63.43(16) . . ?
C2 C1 B4 110.7(2) . . ?
B5 C1 B4 62.83(18) . . ?
B6 C1 B4 114.9(2) . . ?
C2 C1 B3 60.68(17) . . ?
B5 C1 B3 114.4(2) . . ?
B6 C1 B3 113.4(2) . . ?
B4 C1 B3 62.54(19) . . ?
C2 C1 Se 117.67(16) . . ?
B5 C1 Se 126.39(18) . . ?
B6 C1 Se 125.67(19) . . ?
B4 C1 Se 114.77(17) . . ?
B3 C1 Se 107.83(17) . . ?
C13 C2 B7 121.4(2) . . ?
C13 C2 C1 118.9(2) . . ?
B7 C2 C1 109.8(2) . . ?
C13 C2 B11 121.6(2) . . ?
B7 C2 B11 62.73(18) . . ?
C1 C2 B11 109.77(19) . . ?
C13 C2 B6 117.3(2) . . ?
B7 C2 B6 114.2(2) . . ?
C1 C2 B6 59.91(15) . . ?
B11 C2 B6 62.99(17) . . ?
C13 C2 B3 117.3(2) . . ?
B7 C2 B3 62.30(19) . . ?
C1 C2 B3 60.45(16) . . ?
B11 C2 B3 113.7(2) . . ?
B6 C2 B3 112.4(2) . . ?
C1 B3 C2 58.86(16) . . ?
C1 B3 B8 104.8(2) . . ?
C2 B3 B8 105.1(2) . . ?
C1 B3 B7 105.0(2) . . ?
C2 B3 B7 57.90(18) . . ?
B8 B3 B7 60.25(19) . . ?
C1 B3 B4 58.37(17) . . ?
C2 B3 B4 106.0(2) . . ?
B8 B3 B4 59.98(19) . . ?
B7 B3 B4 108.0(2) . . ?
C1 B3 H3 124.1 . . ?
C2 B3 H3 123.7 . . ?
B8 B3 H3 122.9 . . ?
B7 B3 H3 122.4 . . ?
B4 B3 H3 121.9 . . ?
C1 B4 B9 104.4(2) . . ?
C1 B4 B8 105.0(2) . . ?
B9 B4 B8 60.51(19) . . ?
C1 B4 B5 58.30(16) . . ?
B9 B4 B5 59.94(18) . . ?
B8 B4 B5 108.5(2) . . ?
C1 B4 B3 59.10(17) . . ?
B9 B4 B3 107.7(2) . . ?
B8 B4 B3 59.52(19) . . ?
B5 B4 B3 107.8(2) . . ?
C1 B4 H4 124.7 . . ?
B9 B4 H4 122.4 . . ?
B8 B4 H4 122.0 . . ?
B5 B4 H4 121.5 . . ?
B3 B4 H4 121.7 . . ?
C1 B5 B10 104.6(2) . . ?
C1 B5 B9 104.7(2) . . ?
B10 B5 B9 60.68(19) . . ?
C1 B5 B4 58.86(17) . . ?
B10 B5 B4 108.3(2) . . ?
B9 B5 B4 59.76(18) . . ?
C1 B5 B6 58.46(15) . . ?
B10 B5 B6 59.42(17) . . ?
B9 B5 B6 107.7(2) . . ?
B4 B5 B6 107.7(2) . . ?
C1 B5 H5 124.8 . . ?
B10 B5 H5 122.2 . . ?
B9 B5 H5 122.3 . . ?
B4 B5 H5 121.5 . . ?
B6 B5 H5 122.0 . . ?
C1 B6 C2 59.29(15) . . ?
C1 B6 B10 104.5(2) . . ?
C2 B6 B10 104.9(2) . . ?
C1 B6 B11 105.2(2) . . ?
C2 B6 B11 57.84(16) . . ?
B10 B6 B11 60.08(17) . . ?
C1 B6 B5 58.11(15) . . ?
C2 B6 B5 105.9(2) . . ?
B10 B6 B5 59.66(17) . . ?
B11 B6 B5 107.6(2) . . ?
C1 B6 H6 124.0 . . ?
C2 B6 H6 123.6 . . ?
B10 B6 H6 123.2 . . ?
B11 B6 H6 122.5 . . ?
B5 B6 H6 122.3 . . ?
C2 B7 B11 58.75(17) . . ?
C2 B7 B3 59.80(18) . . ?
B11 B7 B3 108.4(2) . . ?
C2 B7 B12 105.2(2) . . ?
B11 B7 B12 59.88(19) . . ?
B3 B7 B12 107.7(2) . . ?
C2 B7 B8 106.2(2) . . ?
B11 B7 B8 108.7(2) . . ?
B3 B7 B8 59.75(19) . . ?
B12 B7 B8 60.30(19) . . ?
C2 B7 H7 123.8 . . ?
B11 B7 H7 121.3 . . ?
B3 B7 H7 121.4 . . ?
B12 B7 H7 122.5 . . ?
B8 B7 H7 121.7 . . ?
B3 B8 B4 60.50(18) . . ?
B3 B8 B7 60.01(19) . . ?
B4 B8 B7 108.2(2) . . ?
B3 B8 B12 107.5(2) . . ?
B4 B8 B12 107.1(2) . . ?
B7 B8 B12 59.78(18) . . ?
B3 B8 B9 107.7(2) . . ?
B4 B8 B9 59.61(18) . . ?
B7 B8 B9 107.3(2) . . ?
B12 B8 B9 59.24(18) . . ?
B3 B8 H8 121.6 . . ?
B4 B8 H8 121.7 . . ?
B7 B8 H8 121.7 . . ?
B12 B8 H8 122.4 . . ?
B9 B8 H8 122.3 . . ?
B12 B9 B4 108.2(2) . . ?
B12 B9 B5 108.2(2) . . ?
B4 B9 B5 60.30(18) . . ?
B12 B9 B8 60.28(19) . . ?
B4 B9 B8 59.89(19) . . ?
B5 B9 B8 108.3(2) . . ?
B12 B9 B10 60.29(19) . . ?
B4 B9 B10 107.9(2) . . ?
B5 B9 B10 59.58(18) . . ?
B8 B9 B10 108.3(2) . . ?
B12 B9 H9 121.4 . . ?
B4 B9 H9 121.7 . . ?
B5 B9 H9 121.7 . . ?
B8 B9 H9 121.5 . . ?
B10 B9 H9 121.8 . . ?
B6 B10 B5 60.93(17) . . ?
B6 B10 B11 60.58(17) . . ?
B5 B10 B11 109.0(2) . . ?
B6 B10 B12 107.8(2) . . ?
B5 B10 B12 107.3(2) . . ?
B11 B10 B12 59.42(19) . . ?
B6 B10 B9 108.2(2) . . ?
B5 B10 B9 59.73(18) . . ?
B11 B10 B9 107.2(2) . . ?
B12 B10 B9 59.12(19) . . ?
B6 B10 H10 121.1 . . ?
B5 B10 H10 121.3 . . ?
B11 B10 H10 121.6 . . ?
B12 B10 H10 122.6 . . ?
B9 B10 H10 122.4 . . ?
C2 B11 B7 58.52(17) . . ?
C2 B11 B12 105.3(2) . . ?
B7 B11 B12 60.24(19) . . ?
C2 B11 B10 105.4(2) . . ?
B7 B11 B10 108.5(2) . . ?
B12 B11 B10 60.44(19) . . ?
C2 B11 B6 59.17(16) . . ?
B7 B11 B6 107.7(2) . . ?
B12 B11 B6 107.6(2) . . ?
B10 B11 B6 59.35(17) . . ?
C2 B11 H11 124.2 . . ?
B7 B11 H11 121.5 . . ?
B12 B11 H11 122.1 . . ?
B10 B11 H11 122.1 . . ?
B6 B11 H11 121.9 . . ?
B9 B12 B11 108.9(2) . . ?
B9 B12 B7 108.4(2) . . ?
B11 B12 B7 59.88(18) . . ?
B9 B12 B8 60.48(19) . . ?
B11 B12 B8 108.4(2) . . ?
B7 B12 B8 59.93(19) . . ?
B9 B12 B10 60.59(19) . . ?
B11 B12 B10 60.13(18) . . ?
B7 B12 B10 107.9(2) . . ?
B8 B12 B10 108.7(2) . . ?
B9 B12 H12 121.0 . . ?
B11 B12 H12 121.4 . . ?
B7 B12 H12 121.9 . . ?
B8 B12 H12 121.4 . . ?
B10 B12 H12 121.4 . . ?
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 B24 62.57(18) . . ?
B25 C21 C22 110.9(2) . . ?
B24 C21 C22 110.3(2) . . ?
B25 C21 B26 63.21(17) . . ?
B24 C21 B26 114.2(2) . . ?
C22 C21 B26 60.63(15) . . ?
B25 C21 B23 114.0(2) . . ?
B24 C21 B23 62.56(17) . . ?
C22 C21 B23 60.25(15) . . ?
B26 C21 B23 112.6(2) . . ?
B25 C21 Se 127.41(17) . . ?
B24 C21 Se 114.55(18) . . ?
C22 C21 Se 117.52(17) . . ?
B26 C21 Se 127.08(18) . . ?
B23 C21 Se 107.02(18) . . ?
C33 C22 B31 122.0(2) . . ?
C33 C22 B27 121.5(2) . . ?
B31 C22 B27 62.91(19) . . ?
C33 C22 C21 118.8(2) . . ?
B31 C22 C21 109.4(2) . . ?
B27 C22 C21 109.8(2) . . ?
C33 C22 B23 117.3(2) . . ?
B31 C22 B23 113.3(2) . . ?
B27 C22 B23 62.07(18) . . ?
C21 C22 B23 60.50(15) . . ?
C33 C22 B26 117.5(2) . . ?
B31 C22 B26 62.50(17) . . ?
B27 C22 B26 114.0(2) . . ?
C21 C22 B26 59.90(15) . . ?
B23 C22 B26 112.2(2) . . ?
C22 B23 C21 59.25(15) . . ?
C22 B23 B28 105.7(2) . . ?
C21 B23 B28 105.1(2) . . ?
C22 B23 B27 58.34(17) . . ?
C21 B23 B27 105.8(2) . . ?
B28 B23 B27 60.46(19) . . ?
C22 B23 B24 105.9(2) . . ?
C21 B23 B24 58.03(16) . . ?
B28 B23 B24 59.91(19) . . ?
B27 B23 B24 108.0(2) . . ?
C22 B23 H23 123.4 . . ?
C21 B23 H23 123.8 . . ?
B28 B23 H23 122.7 . . ?
B27 B23 H23 122.0 . . ?
B24 B23 H23 122.3 . . ?
C21 B24 B29 105.5(2) . . ?
C21 B24 B25 58.56(16) . . ?
B29 B24 B25 60.62(19) . . ?
C21 B24 B28 105.8(2) . . ?
B29 B24 B28 60.53(19) . . ?
B25 B24 B28 109.2(2) . . ?
C21 B24 B23 59.42(16) . . ?
B29 B24 B23 107.8(2) . . ?
B25 B24 B23 108.2(2) . . ?
B28 B24 B23 59.42(18) . . ?
C21 B24 H24 124.1 . . ?
B29 B24 H24 122.0 . . ?
B25 B24 H24 121.1 . . ?
B28 B24 H24 121.8 . . ?
B23 B24 H24 121.8 . . ?
C21 B25 B24 58.87(17) . . ?
C21 B25 B30 105.0(2) . . ?
B24 B25 B30 108.0(2) . . ?
C21 B25 B29 104.9(2) . . ?
B24 B25 B29 59.55(19) . . ?
B30 B25 B29 60.51(18) . . ?
C21 B25 B26 58.85(16) . . ?
B24 B25 B26 107.7(2) . . ?
B30 B25 B26 59.45(17) . . ?
B29 B25 B26 107.6(2) . . ?
C21 B25 H25 124.4 . . ?
B24 B25 H25 121.7 . . ?
B30 B25 H25 122.2 . . ?
B29 B25 H25 122.4 . . ?
B26 B25 H25 121.9 . . ?
C21 B26 C22 59.47(15) . . ?
C21 B26 B30 104.6(2) . . ?
C22 B26 B30 104.9(2) . . ?
C21 B26 B31 105.2(2) . . ?
C22 B26 B31 57.65(17) . . ?
B30 B26 B31 60.14(18) . . ?
C21 B26 B25 57.94(16) . . ?
C22 B26 B25 105.9(2) . . ?
B30 B26 B25 59.82(18) . . ?
B31 B26 B25 107.6(2) . . ?
C21 B26 H26 123.9 . . ?
C22 B26 H26 123.6 . . ?
B30 B26 H26 123.1 . . ?
B31 B26 H26 122.5 . . ?
B25 B26 H26 122.3 . . ?
C22 B27 B23 59.60(17) . . ?
C22 B27 B31 58.14(17) . . ?
B23 B27 B31 107.5(2) . . ?
C22 B27 B32 105.3(2) . . ?
B23 B27 B32 108.1(2) . . ?
B31 B27 B32 59.89(18) . . ?
C22 B27 B28 106.0(2) . . ?
B23 B27 B28 59.59(19) . . ?
B31 B27 B28 108.3(2) . . ?
B32 B27 B28 60.78(19) . . ?
C22 B27 H27 124.0 . . ?
B23 B27 H27 121.7 . . ?
B31 B27 H27 122.0 . . ?
B32 B27 H27 122.0 . . ?
B28 B27 H27 121.8 . . ?
B23 B28 B24 60.67(18) . . ?
B23 B28 B27 59.96(19) . . ?
B24 B28 B27 108.3(2) . . ?
B23 B28 B29 108.0(2) . . ?
B24 B28 B29 59.52(19) . . ?
B27 B28 B29 107.5(2) . . ?
B23 B28 B32 107.3(2) . . ?
B24 B28 B32 107.2(2) . . ?
B27 B28 B32 59.45(19) . . ?
B29 B28 B32 59.67(18) . . ?
B23 B28 H28 121.6 . . ?
B24 B28 H28 121.7 . . ?
B27 B28 H28 121.8 . . ?
B29 B28 H28 122.0 . . ?
B32 B28 H28 122.5 . . ?
B24 B29 B32 108.3(2) . . ?
B24 B29 B28 59.95(19) . . ?
B32 B29 B28 60.56(19) . . ?
B24 B29 B25 59.83(18) . . ?
B32 B29 B25 108.1(2) . . ?
B28 B29 B25 108.1(2) . . ?
B24 B29 B30 107.4(2) . . ?
B32 B29 B30 60.24(18) . . ?
B28 B29 B30 108.4(2) . . ?
B25 B29 B30 59.52(18) . . ?
B24 B29 H29 122.0 . . ?
B32 B29 H29 121.3 . . ?
B28 B29 H29 121.4 . . ?
B25 B29 H29 121.9 . . ?
B30 B29 H29 121.9 . . ?
B26 B30 B31 60.10(18) . . ?
B26 B30 B25 60.74(17) . . ?
B31 B30 B25 108.3(2) . . ?
B26 B30 B29 108.2(2) . . ?
B31 B30 B29 107.1(2) . . ?
B25 B30 B29 59.97(18) . . ?
B26 B30 B32 107.9(2) . . ?
B31 B30 B32 59.44(18) . . ?
B25 B30 B32 107.9(2) . . ?
B29 B30 B32 59.53(18) . . ?
B26 B30 H30 121.3 . . ?
B31 B30 H30 122.1 . . ?
B25 B30 H30 121.3 . . ?
B29 B30 H30 122.1 . . ?
B32 B30 H30 122.1 . . ?
C22 B31 B32 106.1(2) . . ?
C22 B31 B27 58.95(18) . . ?
B32 B31 B27 60.09(19) . . ?
C22 B31 B26 59.85(17) . . ?
B32 B31 B26 108.7(2) . . ?
B27 B31 B26 108.6(2) . . ?
C22 B31 B30 106.3(2) . . ?
B32 B31 B30 60.79(19) . . ?
B27 B31 B30 108.7(2) . . ?
B26 B31 B30 59.76(17) . . ?
C22 B31 H31 123.5 . . ?
B32 B31 H31 121.7 . . ?
B27 B31 H31 121.3 . . ?
B26 B31 H31 121.1 . . ?
B30 B31 H31 121.7 . . ?
B31 B32 B27 60.03(18) . . ?
B31 B32 B29 107.9(2) . . ?
B27 B32 B29 107.8(2) . . ?
B31 B32 B30 59.77(18) . . ?
B27 B32 B30 107.9(2) . . ?
B29 B32 B30 60.23(18) . . ?
B31 B32 B28 107.6(2) . . ?
B27 B32 B28 59.77(19) . . ?
B29 B32 B28 59.77(18) . . ?
B30 B32 B28 107.7(2) . . ?
B31 B32 H32 121.9 . . ?
B27 B32 H32 121.8 . . ?
B29 B32 H32 121.7 . . ?
B30 B32 H32 121.8 . . ?
B28 B32 H32 122.1 . . ?
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
Se C21 1.933(3) . ?
Se C1 1.937(3) . ?
C1 C2 1.699(3) . ?
C1 B5 1.703(4) . ?
C1 B6 1.710(4) . ?
C1 B4 1.714(4) . ?
C1 B3 1.727(4) . ?
C2 C13 1.511(4) . ?
C2 B7 1.696(4) . ?
C2 B11 1.701(4) . ?
C2 B6 1.725(4) . ?
C2 B3 1.731(4) . ?
B3 B8 1.768(5) . ?
B3 B7 1.773(5) . ?
B3 B4 1.786(5) . ?
B3 H3 1.1200 . ?
B4 B9 1.771(4) . ?
B4 B8 1.776(5) . ?
B4 B5 1.781(5) . ?
B4 H4 1.1200 . ?
B5 B10 1.772(4) . ?
B5 B9 1.775(5) . ?
B5 B6 1.795(4) . ?
B5 H5 1.1200 . ?
B6 B10 1.768(4) . ?
B6 B11 1.790(4) . ?
B6 H6 1.1200 . ?
B7 B11 1.768(5) . ?
B7 B12 1.775(4) . ?
B7 B8 1.777(5) . ?
B7 H7 1.1200 . ?
B8 B12 1.784(5) . ?
B8 B9 1.787(5) . ?
B8 H8 1.1200 . ?
B9 B12 1.765(5) . ?
B9 B10 1.792(5) . ?
B9 H9 1.1200 . ?
B10 B11 1.781(4) . ?
B10 B12 1.786(5) . ?
B10 H10 1.1200 . ?
B11 B12 1.768(5) . ?
B11 H11 1.1200 . ?
B12 H12 1.1200 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C21 B25 1.703(4) . ?
C21 B24 1.709(4) . ?
C21 C22 1.712(3) . ?
C21 B26 1.720(4) . ?
C21 B23 1.734(4) . ?
C22 C33 1.514(4) . ?
C22 B31 1.693(4) . ?
C22 B27 1.707(4) . ?
C22 B23 1.730(4) . ?
C22 B26 1.733(4) . ?
B23 B28 1.766(5) . ?
B23 B27 1.772(5) . ?
B23 B24 1.788(4) . ?
B23 H23 1.1200 . ?
B24 B29 1.767(5) . ?
B24 B25 1.772(4) . ?
B24 B28 1.775(5) . ?
B24 H24 1.1200 . ?
B25 B30 1.778(5) . ?
B25 B29 1.786(5) . ?
B25 B26 1.794(4) . ?
B25 H25 1.1200 . ?
B26 B30 1.771(4) . ?
B26 B31 1.777(4) . ?
B26 H26 1.1200 . ?
B27 B31 1.774(4) . ?
B27 B32 1.775(5) . ?
B27 B28 1.781(4) . ?
B27 H27 1.1200 . ?
B28 B29 1.785(5) . ?
B28 B32 1.799(5) . ?
B28 H28 1.1200 . ?
B29 B32 1.783(5) . ?
B29 B30 1.796(4) . ?
B29 H29 1.1200 . ?
B30 B31 1.778(5) . ?
B30 B32 1.796(5) . ?
B30 H30 1.1200 . ?
B31 B32 1.772(5) . ?
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 Se C21 96.71(19) . . . . ?
C22 C21 Se C1 97.07(18) . . . . ?
Se C1 C2 C13 -10.9(3) . . . . ?
Se C21 C22 C33 -12.2(3) . . . . ?
C33 C22 C2 C13 -151.5(2) . . . . ?
