# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2011

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

loop_
_publ_author_name
_publ_author_address
O.Guzyr
;
FIRST AUTHORS ADDRESS
;
C.Vinas ''
H.Wada ''
S.Hayashi ''
W.Nakanishi ''
F.Teixidor ''
A.V.Puga ''
V.David ''

_publ_contact_author_name        'Vinas, Clara'
_publ_contact_author_email       clara@icmab.es

_publ_section_title              
;
Synthesis, Structural, Spectroscopic and Electrochemical
Studies of Carborane Substituted Naphthyl Selenides
;

_publ_contact_author             
;
ENTER NAME
ENTER ADDRESS
;
_publ_contact_author_fax         ' ENTER FAX NUMBER '
_publ_contact_author_phone       ' ENTER PHONE NUMBER '
_publ_contact_letter             
;
ENTER TEXT OF LETTER
;

_publ_requested_coeditor_name    ?

# Attachment '- checked 1 Me.CIF'

data_compound1
_database_code_depnum_ccdc_archive 'CCDC 802312'
#TrackingRef '- checked 1 Me.CIF'

#------------------------------------------------------------------------------
_audit_creation_date             'Thu Apr 6 15:14:26 2006'
_audit_creation_method           'from TEXRAY.INF file'
_audit_update_record             ?
#------------------------------------------------------------------------------
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_structure_solution    'DIRDIF92 (PATTY)'
_computing_structure_refinement  teXsan
_computing_publication_material  teXsan
_computing_molecular_graphics    ?
#------------------------------------------------------------------------------
_chemical_compound_source        ?
_chemical_name_common            ?
_chemical_formula_weight         363.36
_chemical_formula_analytical     ?
_chemical_formula_sum            'C13 H20 B10 Se '
_chemical_formula_moiety         'C13 H20 B10 Se '
_chemical_formula_structural     ?
_chemical_melting_point          ?
#------------------------------------------------------------------------------
_cell_length_a                   7.589(2)
_cell_length_b                   16.898(4)
_cell_length_c                   7.614(2)
_cell_angle_alpha                84.03(2)
_cell_angle_beta                 113.26(2)
_cell_angle_gamma                85.61(2)
_cell_volume                     884.8(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    292.2
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      14.9
_cell_measurement_theta_max      15.0
#------------------------------------------------------------------------------
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_meas      ?
_exptl_crystal_F_000             364.00
_exptl_absorpt_coefficient_mu    2.111
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.753
_exptl_special_details           
;
?
;
#------------------------------------------------------------------------------
_diffrn_special_details          
;
?
;
_diffrn_ambient_temperature      292.2
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_detector       'scintillation counter'
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q

_diffrn_standards_number         3
_diffrn_standards_interval_count 200
_diffrn_standards_decay_%        -2.00
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
1 -1 0
1 -2 0
2 1 0
_diffrn_reflns_number            4369
_reflns_number_total             4064
_reflns_number_observed          2678
_reflns_observed_criterion       >1.5sigma(I)
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_av_sigmaI/netI    0.063
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.94
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_orient_matrix_UB_11      0.07381
_diffrn_orient_matrix_UB_12      -0.02790
_diffrn_orient_matrix_UB_13      0.13528
_diffrn_orient_matrix_UB_21      -0.06084
_diffrn_orient_matrix_UB_22      -0.04956
_diffrn_orient_matrix_UB_23      -0.03717
_diffrn_orient_matrix_UB_31      0.10848
_diffrn_orient_matrix_UB_32      -0.01910
_diffrn_orient_matrix_UB_33      -0.03464
#------------------------------------------------------------------------------
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0 26 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H 0 40 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
B 0 20 0.001 0.001
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Se 0 2 -0.093 2.226
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
#------------------------------------------------------------------------------
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
_atom_site_refinement_flags
Se(1) 0.01375(9) 0.21449(4) 0.04192(9) 0.0403(2) Uani d . 1.00 .
C(1) 0.2327(7) 0.2767(3) 0.1430(7) 0.035(2) Uani d . 1.00 .
C(2) 0.2342(8) 0.3614(3) 0.0029(8) 0.045(2) Uani d . 1.00 .
C(13) 0.0820(9) 0.3835(4) -0.2011(9) 0.072(3) Uani d . 1.00 .
C(14) 0.1014(7) 0.1410(3) -0.0922(7) 0.033(2) Uani d . 1.00 .
C(15) 0.0502(8) 0.1622(3) -0.2835(8) 0.042(2) Uani d . 1.00 .
C(16) 0.0911(8) 0.1086(4) -0.3967(8) 0.048(2) Uani d . 1.00 .
C(17) 0.1792(8) 0.0333(4) -0.3120(9) 0.046(2) Uani d . 1.00 .
C(18) 0.3180(8) -0.0720(4) -0.0288(9) 0.044(2) Uani d . 1.00 .
C(19) 0.3688(8) -0.0970(3) 0.1616(9) 0.048(2) Uani d . 1.00 .
C(20) 0.3340(8) -0.0435(4) 0.2776(8) 0.047(2) Uani d . 1.00 .
C(21) 0.2485(7) 0.0330(3) 0.1984(8) 0.039(2) Uani d . 1.00 .
C(22) 0.1935(7) 0.0612(3) 0.0013(8) 0.032(2) Uani d . 1.00 .
C(23) 0.2302(7) 0.0072(3) -0.1159(8) 0.035(2) Uani d . 1.00 .
B(3) 0.4047(9) 0.2789(4) 0.0532(9) 0.042(2) Uani d . 1.00 .
B(4) 0.4555(9) 0.2352(4) 0.2910(9) 0.042(2) Uani d . 1.00 .
B(5) 0.3047(10) 0.2908(4) 0.3755(9) 0.046(2) Uani d . 1.00 .
B(6) 0.1596(10) 0.3683(4) 0.188(1) 0.049(2) Uani d . 1.00 .
B(7) 0.468(1) 0.3785(5) 0.061(1) 0.057(3) Uani d . 1.00 .
B(8) 0.6114(9) 0.2995(4) 0.247(1) 0.051(2) Uani d . 1.00 .
B(9) 0.5522(10) 0.3070(4) 0.4473(10) 0.053(2) Uani d . 1.00 .
B(10) 0.367(1) 0.3900(5) 0.383(1) 0.059(3) Uani d . 1.00 .
B(11) 0.316(1) 0.4332(4) 0.146(1) 0.059(3) Uani d . 1.00 .
B(12) 0.555(1) 0.3961(4) 0.303(1) 0.057(3) Uani d . 1.00 .
H(3) 0.3752 0.2574 -0.0926 0.0708 Uiso calc . 1.00 .
H(4) 0.4976 0.1649 0.3267 0.0708 Uiso calc . 1.00 .
H(5) 0.2404 0.2578 0.4725 0.0708 Uiso calc . 1.00 .
H(6) 0.0153 0.3913 0.1629 0.0708 Uiso calc . 1.00 .
H(7) 0.5245 0.4077 -0.0461 0.0708 Uiso calc . 1.00 .
H(8) 0.7656 0.2794 0.2554 0.0708 Uiso calc . 1.00 .
H(9) 0.6626 0.2910 0.6027 0.0708 Uiso calc . 1.00 .
H(10) 0.3412 0.4169 0.5107 0.0708 Uiso calc . 1.00 .
H(11) 0.2530 0.5050 0.0765 0.0708 Uiso calc . 1.00 .
H(12) 0.6715 0.4378 0.3383 0.0708 Uiso calc . 1.00 .
H(13a) 0.1104 0.3505 -0.2827 0.0867 Uiso calc . 1.00 .
H(13b) -0.0413 0.3758 -0.2030 0.0867 Uiso calc . 1.00 .
H(13c) 0.0814 0.4382 -0.2461 0.0867 Uiso calc . 1.00 .
H(15) -0.0150 0.2144 -0.3433 0.0504 Uiso calc . 1.00 .
H(16) 0.0575 0.1250 -0.5303 0.0574 Uiso calc . 1.00 .
H(17) 0.2070 -0.0027 -0.3882 0.0554 Uiso calc . 1.00 .
H(18) 0.3419 -0.1086 -0.1059 0.0533 Uiso calc . 1.00 .
H(19) 0.4276 -0.1504 0.2166 0.0577 Uiso calc . 1.00 .
H(20) 0.3702 -0.0608 0.4113 0.0562 Uiso calc . 1.00 .
H(21) 0.2254 0.0683 0.2785 0.0470 Uiso calc . 1.00 .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Se(1) 0.0413(4) 0.0348(4) 0.0509(4) -0.0101(3) 0.0228(3) -0.0110(3)
C(1) 0.033(3) 0.031(4) 0.037(3) -0.008(3) 0.011(3) -0.003(3)
C(2) 0.055(4) 0.026(4) 0.048(4) -0.007(3) 0.017(3) 0.009(3)
C(13) 0.086(5) 0.055(5) 0.061(5) -0.017(4) 0.019(4) 0.017(4)
C(14) 0.035(3) 0.036(4) 0.037(3) -0.015(3) 0.020(3) -0.014(3)
C(15) 0.051(4) 0.035(4) 0.043(4) -0.021(3) 0.018(3) -0.006(3)
C(16) 0.057(4) 0.058(5) 0.033(4) -0.024(4) 0.020(3) -0.010(3)
C(17) 0.047(4) 0.055(5) 0.052(4) -0.025(3) 0.028(3) -0.026(3)
C(18) 0.038(4) 0.036(4) 0.070(5) -0.015(3) 0.027(3) -0.025(3)
C(19) 0.041(4) 0.033(4) 0.070(5) -0.010(3) 0.022(4) -0.004(3)
C(20) 0.047(4) 0.046(5) 0.046(4) -0.010(3) 0.018(3) 0.001(3)
C(21) 0.037(3) 0.036(4) 0.048(4) -0.011(3) 0.019(3) -0.010(3)
C(22) 0.026(3) 0.035(4) 0.040(3) -0.016(3) 0.017(3) -0.009(3)
C(23) 0.028(3) 0.039(4) 0.046(4) -0.018(3) 0.020(3) -0.015(3)
B(3) 0.043(4) 0.034(4) 0.054(5) -0.006(3) 0.026(4) -0.005(4)
B(4) 0.035(4) 0.035(4) 0.048(4) 0.000(3) 0.010(4) 0.000(3)
B(5) 0.062(5) 0.043(5) 0.036(4) -0.016(4) 0.022(4) -0.009(3)
B(6) 0.054(5) 0.029(4) 0.073(5) -0.002(4) 0.034(4) -0.018(4)
B(7) 0.054(5) 0.053(6) 0.073(6) -0.025(4) 0.035(5) -0.005(4)
B(8) 0.042(4) 0.040(5) 0.075(6) -0.014(4) 0.025(4) -0.012(4)
B(9) 0.048(5) 0.049(5) 0.050(5) -0.014(4) 0.006(4) -0.009(4)
B(10) 0.067(6) 0.053(6) 0.068(6) -0.019(5) 0.030(5) -0.028(5)
B(11) 0.072(6) 0.020(4) 0.088(6) -0.016(4) 0.031(5) -0.010(4)
B(12) 0.059(5) 0.035(5) 0.088(6) -0.024(4) 0.035(5) -0.019(4)
#------------------------------------------------------------------------------
_refine_special_details          
;
?
;
_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      'calc w = 1/[\s^2^(Fo) + 0.00000(Fo^2^)]'
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_number_reflns         2678
_refine_ls_number_parameters     218
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          ?
_refine_ls_R_factor_obs          0.0523
_refine_ls_wR_factor_all         ?
_refine_ls_wR_factor_obs         0.0402
_refine_ls_goodness_of_fit_all   ?
_refine_ls_goodness_of_fit_obs   2.955
_refine_ls_shift/esd_max         5.9879
_refine_ls_shift/esd_mean        0.0274
_refine_diff_density_min         -0.81
_refine_diff_density_max         0.85
#------------------------------------------------------------------------------
_geom_special_details            
;
?
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se(1) C(1) 1.971(5) 1_555 1_555 yes
Se(1) C(14) 1.923(5) 1_555 1_555 yes
C(1) C(2) 1.698(7) 1_555 1_555 yes
C(1) B(3) 1.696(8) 1_555 1_555 yes
C(1) B(4) 1.664(7) 1_555 1_555 yes
C(1) B(5) 1.684(7) 1_555 1_555 yes
C(1) B(6) 1.719(8) 1_555 1_555 yes
C(2) C(13) 1.511(7) 1_555 1_555 yes
C(2) B(3) 1.728(8) 1_555 1_555 yes
C(2) B(6) 1.728(8) 1_555 1_555 yes
C(2) B(7) 1.709(8) 1_555 1_555 yes
C(2) B(11) 1.702(8) 1_555 1_555 yes
C(14) C(15) 1.350(6) 1_555 1_555 yes
C(14) C(22) 1.441(7) 1_555 1_555 yes
C(15) C(16) 1.410(7) 1_555 1_555 yes
C(16) C(17) 1.356(7) 1_555 1_555 yes
C(17) C(23) 1.398(7) 1_555 1_555 yes
C(18) C(19) 1.354(7) 1_555 1_555 yes
C(18) C(23) 1.416(7) 1_555 1_555 yes
C(19) C(20) 1.407(7) 1_555 1_555 yes
C(20) C(21) 1.363(7) 1_555 1_555 yes
C(21) C(22) 1.407(7) 1_555 1_555 yes
C(22) C(23) 1.426(6) 1_555 1_555 yes
B(3) B(4) 1.760(9) 1_555 1_555 yes
B(3) B(7) 1.786(9) 1_555 1_555 yes
B(3) B(8) 1.766(9) 1_555 1_555 yes
B(4) B(5) 1.775(9) 1_555 1_555 yes
B(4) B(8) 1.768(9) 1_555 1_555 yes
B(4) B(9) 1.781(9) 1_555 1_555 yes
B(5) B(6) 1.763(9) 1_555 1_555 yes
B(5) B(9) 1.788(9) 1_555 1_555 yes
B(5) B(10) 1.777(10) 1_555 1_555 yes
B(6) B(10) 1.781(9) 1_555 1_555 yes
B(6) B(11) 1.775(9) 1_555 1_555 yes
B(7) B(8) 1.771(10) 1_555 1_555 yes
B(7) B(11) 1.78(1) 1_555 1_555 yes
B(7) B(12) 1.766(10) 1_555 1_555 yes
B(8) B(9) 1.768(10) 1_555 1_555 yes
B(8) B(12) 1.795(9) 1_555 1_555 yes
B(9) B(10) 1.79(1) 1_555 1_555 yes
B(9) B(12) 1.775(10) 1_555 1_555 yes
B(10) B(11) 1.75(1) 1_555 1_555 yes
B(10) B(12) 1.760(10) 1_555 1_555 yes
B(11) B(12) 1.750(10) 1_555 1_555 yes
#------------------------------------------------------------------------------
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C(1) Se(1) C(14) 102.7(2) 1_555 1_555 1_555 yes
Se(1) C(1) C(2) 118.2(3) 1_555 1_555 1_555 yes
Se(1) C(1) B(3) 122.0(4) 1_555 1_555 1_555 yes
Se(1) C(1) B(4) 123.3(4) 1_555 1_555 1_555 yes
Se(1) C(1) B(5) 116.5(4) 1_555 1_555 1_555 yes
Se(1) C(1) B(6) 111.2(3) 1_555 1_555 1_555 yes
C(2) C(1) B(3) 61.2(3) 1_555 1_555 1_555 yes
C(2) C(1) B(4) 111.8(4) 1_555 1_555 1_555 yes
C(2) C(1) B(5) 110.9(4) 1_555 1_555 1_555 yes
C(2) C(1) B(6) 60.7(3) 1_555 1_555 1_555 yes
B(3) C(1) B(4) 63.2(4) 1_555 1_555 1_555 yes
B(3) C(1) B(5) 115.7(4) 1_555 1_555 1_555 yes
B(3) C(1) B(6) 114.0(4) 1_555 1_555 1_555 yes
B(4) C(1) B(5) 64.0(4) 1_555 1_555 1_555 yes
B(4) C(1) B(6) 115.5(4) 1_555 1_555 1_555 yes
B(5) C(1) B(6) 62.4(4) 1_555 1_555 1_555 yes
C(1) C(2) C(13) 120.4(5) 1_555 1_555 1_555 yes
C(1) C(2) B(3) 59.3(3) 1_555 1_555 1_555 yes
C(1) C(2) B(6) 60.2(3) 1_555 1_555 1_555 yes
C(1) C(2) B(7) 108.8(4) 1_555 1_555 1_555 yes
C(1) C(2) B(11) 108.9(4) 1_555 1_555 1_555 yes
C(13) C(2) B(3) 118.4(5) 1_555 1_555 1_555 yes
C(13) C(2) B(6) 117.1(5) 1_555 1_555 1_555 yes
C(13) C(2) B(7) 121.3(5) 1_555 1_555 1_555 yes
C(13) C(2) B(11) 120.9(5) 1_555 1_555 1_555 yes
B(3) C(2) B(6) 111.9(4) 1_555 1_555 1_555 yes
B(3) C(2) B(7) 62.6(4) 1_555 1_555 1_555 yes
B(3) C(2) B(11) 113.5(5) 1_555 1_555 1_555 yes
B(6) C(2) B(7) 113.8(5) 1_555 1_555 1_555 yes
B(6) C(2) B(11) 62.3(4) 1_555 1_555 1_555 yes
B(7) C(2) B(11) 62.8(4) 1_555 1_555 1_555 yes
C(2) C(13) H(13a) 109.4(6) 1_555 1_555 1_555 no
C(2) C(13) H(13b) 109.5(5) 1_555 1_555 1_555 no
C(2) C(13) H(13c) 109.5(6) 1_555 1_555 1_555 no
H(13a) C(13) H(13b) 109.4(6) 1_555 1_555 1_555 no
H(13a) C(13) H(13c) 109.4(6) 1_555 1_555 1_555 no
H(13b) C(13) H(13c) 109.5(6) 1_555 1_555 1_555 no
Se(1) C(14) C(15) 118.0(4) 1_555 1_555 1_555 yes
Se(1) C(14) C(22) 120.9(4) 1_555 1_555 1_555 yes
C(15) C(14) C(22) 120.5(5) 1_555 1_555 1_555 yes
C(14) C(15) C(16) 121.6(5) 1_555 1_555 1_555 yes
C(14) C(15) H(15) 119.2(6) 1_555 1_555 1_555 no
C(16) C(15) H(15) 119.2(6) 1_555 1_555 1_555 no
C(15) C(16) C(17) 119.0(5) 1_555 1_555 1_555 yes
C(15) C(16) H(16) 120.5(7) 1_555 1_555 1_555 no
C(17) C(16) H(16) 120.5(7) 1_555 1_555 1_555 no
C(16) C(17) C(23) 121.9(5) 1_555 1_555 1_555 yes
C(16) C(17) H(17) 119.0(6) 1_555 1_555 1_555 no
C(23) C(17) H(17) 119.0(6) 1_555 1_555 1_555 no
C(19) C(18) C(23) 121.8(5) 1_555 1_555 1_555 yes
C(19) C(18) H(18) 119.1(7) 1_555 1_555 1_555 no
C(23) C(18) H(18) 119.1(6) 1_555 1_555 1_555 no
C(18) C(19) C(20) 119.8(6) 1_555 1_555 1_555 yes
C(18) C(19) H(19) 120.1(7) 1_555 1_555 1_555 no
C(20) C(19) H(19) 120.1(7) 1_555 1_555 1_555 no
C(19) C(20) C(21) 120.1(6) 1_555 1_555 1_555 yes
C(19) C(20) H(20) 119.9(7) 1_555 1_555 1_555 no
C(21) C(20) H(20) 119.9(7) 1_555 1_555 1_555 no
C(20) C(21) C(22) 121.8(5) 1_555 1_555 1_555 yes
C(20) C(21) H(21) 119.1(6) 1_555 1_555 1_555 no
C(22) C(21) H(21) 119.1(6) 1_555 1_555 1_555 no
C(14) C(22) C(21) 124.8(5) 1_555 1_555 1_555 yes
C(14) C(22) C(23) 117.2(5) 1_555 1_555 1_555 yes
C(21) C(22) C(23) 118.1(5) 1_555 1_555 1_555 yes
C(17) C(23) C(18) 121.9(6) 1_555 1_555 1_555 yes
C(17) C(23) C(22) 119.7(5) 1_555 1_555 1_555 yes
C(18) C(23) C(22) 118.5(5) 1_555 1_555 1_555 yes
C(1) B(3) C(2) 59.4(3) 1_555 1_555 1_555 yes
C(1) B(3) B(4) 57.5(3) 1_555 1_555 1_555 yes
C(1) B(3) B(7) 105.4(5) 1_555 1_555 1_555 yes
C(1) B(3) B(8) 104.3(4) 1_555 1_555 1_555 yes
C(1) B(3) H(3) 119.2(5) 1_555 1_555 1_555 no
C(2) B(3) B(4) 105.9(4) 1_555 1_555 1_555 yes
C(2) B(3) B(7) 58.2(4) 1_555 1_555 1_555 yes
C(2) B(3) B(8) 105.0(5) 1_555 1_555 1_555 yes
C(2) B(3) H(3) 105.5(5) 1_555 1_555 1_555 no
B(4) B(3) B(7) 108.0(5) 1_555 1_555 1_555 yes
B(4) B(3) B(8) 60.2(4) 1_555 1_555 1_555 yes
B(4) B(3) H(3) 137.1(6) 1_555 1_555 1_555 no
B(7) B(3) B(8) 59.8(4) 1_555 1_555 1_555 yes
B(7) B(3) H(3) 113.2(5) 1_555 1_555 1_555 no
B(8) B(3) H(3) 135.4(5) 1_555 1_555 1_555 no
C(1) B(4) B(3) 59.3(3) 1_555 1_555 1_555 yes
C(1) B(4) B(5) 58.5(3) 1_555 1_555 1_555 yes
C(1) B(4) B(8) 105.5(5) 1_555 1_555 1_555 yes
C(1) B(4) B(9) 105.3(5) 1_555 1_555 1_555 yes
C(1) B(4) H(4) 121.4(5) 1_555 1_555 1_555 no
B(3) B(4) B(5) 108.1(5) 1_555 1_555 1_555 yes
B(3) B(4) B(8) 60.1(4) 1_555 1_555 1_555 yes
B(3) B(4) B(9) 108.0(5) 1_555 1_555 1_555 yes
B(3) B(4) H(4) 116.5(5) 1_555 1_555 1_555 no
B(5) B(4) B(8) 108.1(5) 1_555 1_555 1_555 yes
B(5) B(4) B(9) 60.4(4) 1_555 1_555 1_555 yes
B(5) B(4) H(4) 124.6(6) 1_555 1_555 1_555 no
B(8) B(4) B(9) 59.7(4) 1_555 1_555 1_555 yes
B(8) B(4) H(4) 121.7(5) 1_555 1_555 1_555 no
B(9) B(4) H(4) 126.9(5) 1_555 1_555 1_555 no
C(1) B(5) B(4) 57.4(3) 1_555 1_555 1_555 yes
C(1) B(5) B(6) 59.8(3) 1_555 1_555 1_555 yes
C(1) B(5) B(9) 104.2(4) 1_555 1_555 1_555 yes
C(1) B(5) B(10) 105.6(5) 1_555 1_555 1_555 yes
C(1) B(5) H(5) 120.0(5) 1_555 1_555 1_555 no
B(4) B(5) B(6) 107.9(5) 1_555 1_555 1_555 yes
B(4) B(5) B(9) 60.0(4) 1_555 1_555 1_555 yes
B(4) B(5) B(10) 108.0(5) 1_555 1_555 1_555 yes
B(4) B(5) H(5) 119.7(6) 1_555 1_555 1_555 no
B(6) B(5) B(9) 108.4(5) 1_555 1_555 1_555 yes
B(6) B(5) B(10) 60.4(4) 1_555 1_555 1_555 yes
B(6) B(5) H(5) 120.0(6) 1_555 1_555 1_555 no
B(9) B(5) B(10) 60.1(4) 1_555 1_555 1_555 yes
B(9) B(5) H(5) 125.8(6) 1_555 1_555 1_555 no
B(10) B(5) H(5) 126.1(6) 1_555 1_555 1_555 no
C(1) B(6) C(2) 59.0(3) 1_555 1_555 1_555 yes
C(1) B(6) B(5) 57.8(3) 1_555 1_555 1_555 yes
C(1) B(6) B(10) 104.0(5) 1_555 1_555 1_555 yes
C(1) B(6) B(11) 104.7(5) 1_555 1_555 1_555 yes
C(1) B(6) H(6) 126.3(6) 1_555 1_555 1_555 no
C(2) B(6) B(5) 105.9(4) 1_555 1_555 1_555 yes
C(2) B(6) B(10) 104.4(5) 1_555 1_555 1_555 yes
C(2) B(6) B(11) 58.1(4) 1_555 1_555 1_555 yes
C(2) B(6) H(6) 122.3(6) 1_555 1_555 1_555 no
B(5) B(6) B(10) 60.2(4) 1_555 1_555 1_555 yes
B(5) B(6) B(11) 107.4(5) 1_555 1_555 1_555 yes
B(5) B(6) H(6) 124.4(6) 1_555 1_555 1_555 no
B(10) B(6) B(11) 59.1(4) 1_555 1_555 1_555 yes
B(10) B(6) H(6) 123.2(6) 1_555 1_555 1_555 no
B(11) B(6) H(6) 120.2(6) 1_555 1_555 1_555 no
C(2) B(7) B(3) 59.2(3) 1_555 1_555 1_555 yes
C(2) B(7) B(8) 105.5(5) 1_555 1_555 1_555 yes
C(2) B(7) B(11) 58.4(4) 1_555 1_555 1_555 yes
C(2) B(7) B(12) 105.0(5) 1_555 1_555 1_555 yes
C(2) B(7) H(7) 124.6(6) 1_555 1_555 1_555 no
B(3) B(7) B(8) 59.5(4) 1_555 1_555 1_555 yes
B(3) B(7) B(11) 107.3(5) 1_555 1_555 1_555 yes
B(3) B(7) B(12) 108.1(5) 1_555 1_555 1_555 yes
B(3) B(7) H(7) 121.6(6) 1_555 1_555 1_555 no
B(8) B(7) B(11) 107.8(5) 1_555 1_555 1_555 yes
B(8) B(7) B(12) 61.0(4) 1_555 1_555 1_555 yes
B(8) B(7) H(7) 121.4(6) 1_555 1_555 1_555 no
B(11) B(7) B(12) 59.2(4) 1_555 1_555 1_555 yes
B(11) B(7) H(7) 122.7(6) 1_555 1_555 1_555 no
B(12) B(7) H(7) 122.0(6) 1_555 1_555 1_555 no
B(3) B(8) B(4) 59.7(4) 1_555 1_555 1_555 yes
B(3) B(8) B(7) 60.6(4) 1_555 1_555 1_555 yes
B(3) B(8) B(9) 108.3(5) 1_555 1_555 1_555 yes
B(3) B(8) B(12) 107.7(5) 1_555 1_555 1_555 yes
B(3) B(8) H(8) 120.1(6) 1_555 1_555 1_555 no
B(4) B(8) B(7) 108.3(5) 1_555 1_555 1_555 yes
B(4) B(8) B(9) 60.5(4) 1_555 1_555 1_555 yes
B(4) B(8) B(12) 107.7(5) 1_555 1_555 1_555 yes
B(4) B(8) H(8) 125.7(6) 1_555 1_555 1_555 no
B(7) B(8) B(9) 108.0(5) 1_555 1_555 1_555 yes
B(7) B(8) B(12) 59.4(4) 1_555 1_555 1_555 yes
B(7) B(8) H(8) 116.6(6) 1_555 1_555 1_555 no
B(9) B(8) B(12) 59.8(4) 1_555 1_555 1_555 yes
B(9) B(8) H(8) 125.3(6) 1_555 1_555 1_555 no
B(12) B(8) H(8) 120.5(5) 1_555 1_555 1_555 no
B(4) B(9) B(5) 59.6(3) 1_555 1_555 1_555 yes
B(4) B(9) B(8) 59.8(4) 1_555 1_555 1_555 yes
B(4) B(9) B(10) 107.4(5) 1_555 1_555 1_555 yes
B(4) B(9) B(12) 108.0(5) 1_555 1_555 1_555 yes
B(4) B(9) H(9) 124.1(6) 1_555 1_555 1_555 no
B(5) B(9) B(8) 107.5(5) 1_555 1_555 1_555 yes
B(5) B(9) B(10) 59.6(4) 1_555 1_555 1_555 yes
B(5) B(9) B(12) 107.1(5) 1_555 1_555 1_555 yes
B(5) B(9) H(9) 122.3(6) 1_555 1_555 1_555 no
B(8) B(9) B(10) 108.0(5) 1_555 1_555 1_555 yes
B(8) B(9) B(12) 60.9(4) 1_555 1_555 1_555 yes
B(8) B(9) H(9) 122.9(6) 1_555 1_555 1_555 no
B(10) B(9) B(12) 59.3(4) 1_555 1_555 1_555 yes
B(10) B(9) H(9) 119.9(6) 1_555 1_555 1_555 no
B(12) B(9) H(9) 120.5(6) 1_555 1_555 1_555 no
B(5) B(10) B(6) 59.4(4) 1_555 1_555 1_555 yes
B(5) B(10) B(9) 60.3(4) 1_555 1_555 1_555 yes
B(5) B(10) B(11) 107.8(5) 1_555 1_555 1_555 yes
B(5) B(10) B(12) 108.3(5) 1_555 1_555 1_555 yes
B(5) B(10) H(10) 109.6(6) 1_555 1_555 1_555 no
B(6) B(10) B(9) 107.7(5) 1_555 1_555 1_555 yes
B(6) B(10) B(11) 60.3(4) 1_555 1_555 1_555 yes
B(6) B(10) B(12) 108.1(5) 1_555 1_555 1_555 yes
B(6) B(10) H(10) 116.9(6) 1_555 1_555 1_555 no
B(9) B(10) B(11) 107.8(5) 1_555 1_555 1_555 yes
B(9) B(10) B(12) 60.1(4) 1_555 1_555 1_555 yes
B(9) B(10) H(10) 117.7(6) 1_555 1_555 1_555 no
B(11) B(10) B(12) 59.7(4) 1_555 1_555 1_555 yes
B(11) B(10) H(10) 131.1(7) 1_555 1_555 1_555 no
B(12) B(10) H(10) 131.4(6) 1_555 1_555 1_555 no
C(2) B(11) B(6) 59.5(4) 1_555 1_555 1_555 yes
C(2) B(11) B(7) 58.8(4) 1_555 1_555 1_555 yes
C(2) B(11) B(10) 106.7(5) 1_555 1_555 1_555 yes
C(2) B(11) B(12) 106.0(5) 1_555 1_555 1_555 yes
C(2) B(11) H(11) 118.6(6) 1_555 1_555 1_555 no
B(6) B(11) B(7) 108.3(5) 1_555 1_555 1_555 yes
B(6) B(11) B(10) 60.6(4) 1_555 1_555 1_555 yes
B(6) B(11) B(12) 108.8(5) 1_555 1_555 1_555 yes
B(6) B(11) H(11) 119.3(6) 1_555 1_555 1_555 no
B(7) B(11) B(10) 108.5(5) 1_555 1_555 1_555 yes
B(7) B(11) B(12) 60.1(4) 1_555 1_555 1_555 yes
B(7) B(11) H(11) 119.9(6) 1_555 1_555 1_555 no
B(10) B(11) B(12) 60.3(4) 1_555 1_555 1_555 yes
B(10) B(11) H(11) 125.5(6) 1_555 1_555 1_555 no
B(12) B(11) H(11) 125.9(6) 1_555 1_555 1_555 no
B(7) B(12) B(8) 59.6(4) 1_555 1_555 1_555 yes
B(7) B(12) B(9) 107.8(5) 1_555 1_555 1_555 yes
B(7) B(12) B(10) 108.7(5) 1_555 1_555 1_555 yes
B(7) B(12) B(11) 60.7(4) 1_555 1_555 1_555 yes
B(7) B(12) H(12) 112.4(6) 1_555 1_555 1_555 no
B(8) B(12) B(9) 59.3(4) 1_555 1_555 1_555 yes
B(8) B(12) B(10) 107.9(5) 1_555 1_555 1_555 yes
B(8) B(12) B(11) 107.9(5) 1_555 1_555 1_555 yes
B(8) B(12) H(12) 117.5(6) 1_555 1_555 1_555 no
B(9) B(12) B(10) 60.7(4) 1_555 1_555 1_555 yes
B(9) B(12) B(11) 108.4(5) 1_555 1_555 1_555 yes
B(9) B(12) H(12) 127.5(6) 1_555 1_555 1_555 no
B(10) B(12) B(11) 59.9(4) 1_555 1_555 1_555 yes
B(10) B(12) H(12) 129.5(6) 1_555 1_555 1_555 no
B(11) B(12) H(12) 120.0(6) 1_555 1_555 1_555 no
#------------------------------------------------------------------------------
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Se(1) C(19) 3.569(6) 1_555 2_555 ?
Se(1) C(18) 3.595(6) 1_555 2_555 ?
C(14) C(19) 3.544(7) 1_555 2_555 ?
C(17) C(17) 3.44(1) 1_555 2_554 ?
C(17) C(19) 3.457(8) 1_555 2_655 ?
C(18) C(23) 3.465(7) 1_555 2_655 ?
C(21) C(23) 3.566(7) 1_555 2_555 ?

_publ_section_abstract           
;
ENTER ABSTRACT
;

_publ_section_experimental       
;
ENTER EXPERIMENTAL SECTION
;

_publ_section_comment            
;
ENTER TEXT
;

_publ_section_references         
;
ENTER OTHER REFERENCES
Molecular Structure Corporation. (1995). teXsan.
Single Crystal Structure Analysis Software. Version 1.7.
MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA.
North, A.C.T., Phillips, D. C. & Mathews, F. S. (1968).
Acta Cryst. A24, 351-359.
;

_publ_section_acknowledgements   
;
ENTER ACKNOWLEDGEMENTS
;

_publ_section_table_legends      
;
ENTER TABLE LEGENDS
;

_publ_section_figure_captions    
;
ENTER FIGURE CAPTIONS
;


# Attachment '- Checked 2 Ph.CIF'

data_compound2
_database_code_depnum_ccdc_archive 'CCDC 802313'
#TrackingRef '- Checked 2 Ph.CIF'

#------------------------------------------------------------------------------
_audit_creation_date             'Thu Apr 6 15:25:49 2006'
_audit_creation_method           'from TEXRAY.INF file'
_audit_update_record             ?
#------------------------------------------------------------------------------
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_structure_solution    'DIRDIF92 (PATTY)'
_computing_structure_refinement  teXsan
_computing_publication_material  teXsan
_computing_molecular_graphics    ?
#------------------------------------------------------------------------------
_chemical_compound_source        ?
_chemical_name_common            ?
_chemical_formula_weight         425.43
_chemical_formula_analytical     ?
_chemical_formula_sum            'C18 H22 B10 Se '
_chemical_formula_moiety         'C18 H22 B10 Se '
_chemical_formula_structural     ?
_chemical_melting_point          ?
#------------------------------------------------------------------------------
_cell_length_a                   10.759(4)
_cell_length_b                   14.445(3)
_cell_length_c                   13.734(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.32(2)
_cell_angle_gamma                90
_cell_volume                     2106.2(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    292.2
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      14.7
_cell_measurement_theta_max      15.0
#------------------------------------------------------------------------------
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c '
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
x,1/2-y,1/2+z
_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_meas      ?
_exptl_crystal_F_000             856.00
_exptl_absorpt_coefficient_mu    1.785
_exptl_absorpt_correction_type   none
_exptl_special_details           
;
?
;
#------------------------------------------------------------------------------
_diffrn_special_details          
;
?
;
_diffrn_ambient_temperature      292.2
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_detector       'scintillation counter'
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q

_diffrn_standards_number         3
_diffrn_standards_interval_count 200
_diffrn_standards_decay_%        -0.23
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
-2 0 2
2 2 0
-1 3 0
_diffrn_reflns_number            5282
_reflns_number_total             5027
_reflns_number_observed          2659
_reflns_observed_criterion       >1.5sigma(I)
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_av_sigmaI/netI    0.095
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.62
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_orient_matrix_UB_11      -0.06054
_diffrn_orient_matrix_UB_12      0.04628
_diffrn_orient_matrix_UB_13      -0.03492
_diffrn_orient_matrix_UB_21      -0.07036
_diffrn_orient_matrix_UB_22      -0.04536
_diffrn_orient_matrix_UB_23      -0.00073
_diffrn_orient_matrix_UB_31      -0.01600
_diffrn_orient_matrix_UB_32      0.02436
_diffrn_orient_matrix_UB_33      0.06499
#------------------------------------------------------------------------------
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0 72 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H 0 88 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
B 0 40 0.001 0.001
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Se 0 4 -0.093 2.226
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
#------------------------------------------------------------------------------
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
_atom_site_refinement_flags
Se(1) 0.25894(5) 0.02113(3) 0.10609(4) 0.0529(1) Uani d . 1.00 .
C(1) 0.3768(4) 0.1210(3) 0.1460(3) 0.036(1) Uani d . 1.00 .
C(2) 0.3969(4) 0.1551(3) 0.2686(3) 0.035(1) Uani d . 1.00 .
C(13) 0.3172(4) 0.1124(3) 0.3365(3) 0.037(1) Uani d . 1.00 .
C(14) 0.2096(4) 0.1559(3) 0.3557(3) 0.051(2) Uani d . 1.00 .
C(15) 0.1382(5) 0.1183(4) 0.4205(4) 0.065(2) Uani d . 1.00 .
C(16) 0.1727(5) 0.0368(4) 0.4672(3) 0.066(2) Uani d . 1.00 .
C(17) 0.2797(5) -0.0076(3) 0.4503(3) 0.069(2) Uani d . 1.00 .
C(18) 0.3522(4) 0.0296(3) 0.3853(3) 0.058(2) Uani d . 1.00 .
C(19) 0.1170(4) 0.0888(3) 0.0376(3) 0.046(1) Uani d . 1.00 .
C(20) 0.0303(5) 0.1216(3) 0.0910(3) 0.059(2) Uani d . 1.00 .
C(21) -0.0778(5) 0.1690(4) 0.0451(4) 0.065(2) Uani d . 1.00 .
C(22) -0.0987(4) 0.1812(3) -0.0541(4) 0.063(2) Uani d . 1.00 .
C(23) -0.0365(5) 0.1548(4) -0.2161(4) 0.065(2) Uani d . 1.00 .
C(24) 0.0452(5) 0.1181(4) -0.2722(4) 0.066(2) Uani d . 1.00 .
C(25) 0.1526(5) 0.0728(3) -0.2280(4) 0.059(2) Uani d . 1.00 .
C(26) 0.1801(4) 0.0639(3) -0.1277(4) 0.051(2) Uani d . 1.00 .
C(27) 0.0979(4) 0.0992(3) -0.0658(3) 0.044(1) Uani d . 1.00 .
C(28) -0.0132(4) 0.1458(3) -0.1128(4) 0.047(2) Uani d . 1.00 .
B(3) 0.5087(5) 0.0864(3) 0.2227(3) 0.040(2) Uani d . 1.00 .
B(4) 0.5168(5) 0.1238(4) 0.1023(4) 0.046(2) Uani d . 1.00 .
B(5) 0.4017(5) 0.2118(3) 0.0719(3) 0.043(2) Uani d . 1.00 .
B(6) 0.3239(4) 0.2277(3) 0.1765(3) 0.037(1) Uani d . 1.00 .
B(7) 0.5519(5) 0.1802(3) 0.3051(3) 0.042(2) Uani d . 1.00 .
B(8) 0.6301(5) 0.1630(4) 0.2028(4) 0.047(2) Uani d . 1.00 .
B(9) 0.5624(5) 0.2417(4) 0.1083(4) 0.048(2) Uani d . 1.00 .
B(10) 0.4417(5) 0.3054(3) 0.1536(4) 0.045(2) Uani d . 1.00 .
B(11) 0.4371(5) 0.2687(3) 0.2759(3) 0.037(2) Uani d . 1.00 .
B(12) 0.5841(5) 0.2766(3) 0.2335(4) 0.045(2) Uani d . 1.00 .
H(3) 0.5050 0.0141 0.2501 0.0801 Uiso calc . 1.00 .
H(4) 0.5333 0.0770 0.0385 0.0801 Uiso calc . 1.00 .
H(5) 0.3437 0.2155 0.0001 0.0801 Uiso calc . 1.00 .
H(6) 0.2133 0.2370 0.1641 0.0801 Uiso calc . 1.00 .
H(7) 0.5882 0.1748 0.3740 0.0380 Uiso calc . 1.00 .
H(8) 0.7334 0.1325 0.2056 0.0801 Uiso calc . 1.00 .
H(9) 0.6351 0.2676 0.0529 0.0801 Uiso calc . 1.00 .
H(10) 0.4394 0.3786 0.1247 0.0801 Uiso calc . 1.00 .
H(11) 0.4050 0.3158 0.3363 0.0801 Uiso calc . 1.00 .
H(12) 0.6520 0.3320 0.2698 0.0801 Uiso calc . 1.00 .
H(14) 0.1900 0.2174 0.3290 0.0380 Uiso calc . 1.00 .
H(15) 0.0622 0.1503 0.4343 0.0779 Uiso calc . 1.00 .
H(16) 0.1231 0.0103 0.5143 0.0794 Uiso calc . 1.00 .
H(17) 0.3024 -0.0674 0.4829 0.0814 Uiso calc . 1.00 .
H(18) 0.4273 -0.0047 0.3716 0.0689 Uiso calc . 1.00 .
H(20) 0.0433 0.1135 0.1632 0.0712 Uiso calc . 1.00 .
H(21) -0.1404 0.1930 0.0852 0.0752 Uiso calc . 1.00 .
H(22) -0.1747 0.2145 -0.0847 0.0747 Uiso calc . 1.00 .
H(23) -0.1148 0.1796 -0.2524 0.0380 Uiso calc . 1.00 .
H(24) 0.0141 0.1272 -0.3431 0.0380 Uiso calc . 1.00 .
H(25) 0.2133 0.0458 -0.2654 0.0380 Uiso calc . 1.00 .
H(26) 0.2634 0.0261 -0.1014 0.0801 Uiso calc . 1.00 .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Se(1) 0.0635(3) 0.0357(2) 0.0551(3) -0.0122(3) -0.0037(2) -0.0009(3)
C(1) 0.038(3) 0.035(2) 0.033(2) -0.004(2) 0.002(2) -0.006(2)
C(2) 0.040(3) 0.036(3) 0.030(2) 0.003(2) 0.005(2) 0.000(2)
C(13) 0.042(3) 0.036(3) 0.034(2) 0.002(2) 0.009(2) 0.002(2)
C(14) 0.060(3) 0.041(3) 0.059(3) 0.008(2) 0.025(3) 0.008(2)
C(15) 0.057(4) 0.071(4) 0.073(4) 0.010(3) 0.033(3) 0.008(3)
C(16) 0.072(4) 0.071(4) 0.060(3) -0.012(3) 0.027(3) 0.010(3)
C(17) 0.089(4) 0.055(3) 0.068(3) 0.010(3) 0.030(3) 0.027(3)
C(18) 0.066(3) 0.053(3) 0.059(3) 0.016(3) 0.026(3) 0.017(3)
C(19) 0.044(3) 0.044(3) 0.049(3) -0.022(2) 0.008(2) -0.007(2)
C(20) 0.052(3) 0.070(4) 0.056(3) -0.027(3) 0.015(3) -0.012(3)
C(21) 0.042(3) 0.071(4) 0.084(4) -0.016(3) 0.021(3) -0.021(3)
C(22) 0.037(3) 0.061(4) 0.088(4) -0.008(3) 0.005(3) -0.009(3)
C(23) 0.051(3) 0.071(4) 0.067(4) -0.013(3) -0.010(3) 0.007(3)
C(24) 0.068(4) 0.074(4) 0.052(3) -0.017(3) 0.000(3) 0.002(3)
C(25) 0.063(4) 0.059(3) 0.057(3) -0.008(3) 0.017(3) -0.012(3)
C(26) 0.050(3) 0.043(3) 0.062(3) -0.011(2) 0.014(3) -0.009(3)
C(27) 0.042(3) 0.034(3) 0.057(3) -0.016(2) 0.007(3) -0.005(2)
C(28) 0.040(3) 0.043(3) 0.059(3) -0.017(2) 0.007(3) -0.002(3)
B(3) 0.039(3) 0.042(3) 0.041(3) 0.006(3) 0.013(3) -0.001(3)
B(4) 0.050(4) 0.054(4) 0.038(3) -0.004(3) 0.020(3) -0.006(3)
B(5) 0.055(4) 0.040(3) 0.033(3) -0.007(3) 0.006(3) 0.004(2)
B(6) 0.042(3) 0.030(3) 0.037(3) 0.001(2) 0.000(2) 0.004(2)
B(7) 0.036(3) 0.049(3) 0.039(3) 0.002(3) 0.001(2) -0.004(3)
B(8) 0.048(3) 0.045(3) 0.052(3) 0.001(3) 0.022(3) -0.006(3)
B(9) 0.048(3) 0.048(3) 0.050(3) -0.008(3) 0.015(3) 0.001(3)
B(10) 0.053(4) 0.034(3) 0.045(3) -0.012(3) 0.003(3) 0.003(3)
B(11) 0.043(3) 0.031(3) 0.038(3) 0.000(2) 0.005(3) -0.005(2)
B(12) 0.041(3) 0.047(3) 0.044(3) -0.006(3) 0.003(3) 0.000(3)
#------------------------------------------------------------------------------
_refine_special_details          
;
?
;
_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      'calc w = 1/[\s^2^(Fo) + 0.00001(Fo^2^)]'
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_number_reflns         2659
_refine_ls_number_parameters     263
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          ?
_refine_ls_R_factor_obs          0.0451
_refine_ls_wR_factor_all         ?
_refine_ls_wR_factor_obs         0.0328
_refine_ls_goodness_of_fit_all   ?
_refine_ls_goodness_of_fit_obs   1.995
_refine_ls_shift/esd_max         8.3840
_refine_ls_shift/esd_mean        0.0320
_refine_diff_density_min         -0.57
_refine_diff_density_max         0.55
#------------------------------------------------------------------------------
_geom_special_details            
;
?
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se(1) C(1) 1.941(4) 1_555 1_555 yes
Se(1) C(19) 1.926(5) 1_555 1_555 yes
C(1) C(2) 1.735(5) 1_555 1_555 yes
C(1) B(3) 1.700(6) 1_555 1_555 yes
C(1) B(4) 1.709(6) 1_555 1_555 yes
C(1) B(5) 1.706(6) 1_555 1_555 yes
C(1) B(6) 1.718(6) 1_555 1_555 yes
C(2) C(13) 1.498(5) 1_555 1_555 yes
C(2) B(3) 1.753(6) 1_555 1_555 yes
C(2) B(6) 1.731(6) 1_555 1_555 yes
C(2) B(7) 1.701(6) 1_555 1_555 yes
C(2) B(11) 1.697(6) 1_555 1_555 yes
C(13) C(14) 1.379(5) 1_555 1_555 yes
C(13) C(18) 1.393(5) 1_555 1_555 yes
C(14) C(15) 1.378(6) 1_555 1_555 yes
C(15) C(16) 1.363(6) 1_555 1_555 yes
C(16) C(17) 1.370(6) 1_555 1_555 yes
C(17) C(18) 1.384(6) 1_555 1_555 yes
C(19) C(20) 1.362(6) 1_555 1_555 yes
C(19) C(27) 1.409(6) 1_555 1_555 yes
C(20) C(21) 1.408(7) 1_555 1_555 yes
C(21) C(22) 1.356(6) 1_555 1_555 yes
C(22) C(28) 1.413(6) 1_555 1_555 yes
C(23) C(24) 1.365(6) 1_555 1_555 yes
C(23) C(28) 1.406(6) 1_555 1_555 yes
C(24) C(25) 1.380(6) 1_555 1_555 yes
C(25) C(26) 1.368(6) 1_555 1_555 yes
C(26) C(27) 1.417(6) 1_555 1_555 yes
C(27) C(28) 1.432(6) 1_555 1_555 yes
B(3) B(4) 1.755(7) 1_555 1_555 yes
B(3) B(7) 1.778(7) 1_555 1_555 yes
B(3) B(8) 1.767(7) 1_555 1_555 yes
B(4) B(5) 1.776(7) 1_555 1_555 yes
B(4) B(8) 1.779(7) 1_555 1_555 yes
B(4) B(9) 1.770(7) 1_555 1_555 yes
B(5) B(6) 1.791(7) 1_555 1_555 yes
B(5) B(9) 1.774(7) 1_555 1_555 yes
B(5) B(10) 1.766(7) 1_555 1_555 yes
B(6) B(10) 1.760(7) 1_555 1_555 yes
B(6) B(11) 1.777(6) 1_555 1_555 yes
B(7) B(8) 1.768(7) 1_555 1_555 yes
B(7) B(11) 1.777(7) 1_555 1_555 yes
B(7) B(12) 1.770(7) 1_555 1_555 yes
B(8) B(9) 1.788(7) 1_555 1_555 yes
B(8) B(12) 1.783(7) 1_555 1_555 yes
B(9) B(10) 1.784(7) 1_555 1_555 yes
B(9) B(12) 1.770(7) 1_555 1_555 yes
B(10) B(11) 1.770(7) 1_555 1_555 yes
B(10) B(12) 1.783(7) 1_555 1_555 yes
B(11) B(12) 1.775(7) 1_555 1_555 yes
#------------------------------------------------------------------------------
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C(1) Se(1) C(19) 101.0(2) 1_555 1_555 1_555 yes
Se(1) C(1) C(2) 117.2(3) 1_555 1_555 1_555 yes
Se(1) C(1) B(3) 113.4(3) 1_555 1_555 1_555 yes
Se(1) C(1) B(4) 119.4(3) 1_555 1_555 1_555 yes
Se(1) C(1) B(5) 124.1(3) 1_555 1_555 1_555 yes
Se(1) C(1) B(6) 120.6(3) 1_555 1_555 1_555 yes
C(2) C(1) B(3) 61.4(2) 1_555 1_555 1_555 yes
C(2) C(1) B(4) 110.8(3) 1_555 1_555 1_555 yes
C(2) C(1) B(5) 110.8(3) 1_555 1_555 1_555 yes
C(2) C(1) B(6) 60.2(2) 1_555 1_555 1_555 yes
B(3) C(1) B(4) 62.0(3) 1_555 1_555 1_555 yes
B(3) C(1) B(5) 113.6(3) 1_555 1_555 1_555 yes
B(3) C(1) B(6) 112.9(3) 1_555 1_555 1_555 yes
B(4) C(1) B(5) 62.7(3) 1_555 1_555 1_555 yes
B(4) C(1) B(6) 114.2(3) 1_555 1_555 1_555 yes
B(5) C(1) B(6) 63.1(3) 1_555 1_555 1_555 yes
C(1) C(2) C(13) 119.6(3) 1_555 1_555 1_555 yes
C(1) C(2) B(3) 58.3(2) 1_555 1_555 1_555 yes
C(1) C(2) B(6) 59.4(2) 1_555 1_555 1_555 yes
C(1) C(2) B(7) 107.9(3) 1_555 1_555 1_555 yes
C(1) C(2) B(11) 108.8(3) 1_555 1_555 1_555 yes
C(13) C(2) B(3) 119.1(3) 1_555 1_555 1_555 yes
C(13) C(2) B(6) 117.8(3) 1_555 1_555 1_555 yes
C(13) C(2) B(7) 122.5(3) 1_555 1_555 1_555 yes
C(13) C(2) B(11) 121.8(4) 1_555 1_555 1_555 yes
B(3) C(2) B(6) 109.6(3) 1_555 1_555 1_555 yes
B(3) C(2) B(7) 62.0(3) 1_555 1_555 1_555 yes
B(3) C(2) B(11) 112.7(3) 1_555 1_555 1_555 yes
B(6) C(2) B(7) 113.1(3) 1_555 1_555 1_555 yes
B(6) C(2) B(11) 62.5(3) 1_555 1_555 1_555 yes
B(7) C(2) B(11) 63.1(3) 1_555 1_555 1_555 yes
C(2) C(13) C(14) 121.0(4) 1_555 1_555 1_555 yes
C(2) C(13) C(18) 121.0(4) 1_555 1_555 1_555 yes
C(14) C(13) C(18) 118.0(4) 1_555 1_555 1_555 yes
C(13) C(14) C(15) 121.1(4) 1_555 1_555 1_555 yes
C(13) C(14) H(14) 118.9(4) 1_555 1_555 1_555 no
C(15) C(14) H(14) 119.6(5) 1_555 1_555 1_555 no
C(14) C(15) C(16) 120.4(5) 1_555 1_555 1_555 yes
C(14) C(15) H(15) 120.5(5) 1_555 1_555 1_555 no
C(16) C(15) H(15) 119.1(5) 1_555 1_555 1_555 no
C(15) C(16) C(17) 119.8(5) 1_555 1_555 1_555 yes
C(15) C(16) H(16) 120.7(6) 1_555 1_555 1_555 no
C(17) C(16) H(16) 119.5(5) 1_555 1_555 1_555 no
C(16) C(17) C(18) 120.3(4) 1_555 1_555 1_555 yes
C(16) C(17) H(17) 119.1(5) 1_555 1_555 1_555 no
C(18) C(17) H(17) 120.6(5) 1_555 1_555 1_555 no
C(13) C(18) C(17) 120.4(4) 1_555 1_555 1_555 yes
C(13) C(18) H(18) 120.2(4) 1_555 1_555 1_555 no
C(17) C(18) H(18) 119.3(5) 1_555 1_555 1_555 no
Se(1) C(19) C(20) 118.1(4) 1_555 1_555 1_555 yes
Se(1) C(19) C(27) 121.4(4) 1_555 1_555 1_555 yes
C(20) C(19) C(27) 120.3(5) 1_555 1_555 1_555 yes
C(19) C(20) C(21) 121.1(5) 1_555 1_555 1_555 yes
C(19) C(20) H(20) 120.2(6) 1_555 1_555 1_555 no
C(21) C(20) H(20) 118.7(6) 1_555 1_555 1_555 no
C(20) C(21) C(22) 120.2(5) 1_555 1_555 1_555 yes
C(20) C(21) H(21) 120.3(6) 1_555 1_555 1_555 no
C(22) C(21) H(21) 119.5(6) 1_555 1_555 1_555 no
C(21) C(22) C(28) 120.6(5) 1_555 1_555 1_555 yes
C(21) C(22) H(22) 119.0(6) 1_555 1_555 1_555 no
C(28) C(22) H(22) 120.4(6) 1_555 1_555 1_555 no
C(24) C(23) C(28) 120.5(5) 1_555 1_555 1_555 yes
C(24) C(23) H(23) 115.8(5) 1_555 1_555 1_555 no
C(28) C(23) H(23) 123.2(6) 1_555 1_555 1_555 no
C(23) C(24) C(25) 120.4(5) 1_555 1_555 1_555 yes
C(23) C(24) H(24) 111.1(6) 1_555 1_555 1_555 no
C(25) C(24) H(24) 128.5(6) 1_555 1_555 1_555 no
C(24) C(25) C(26) 121.1(5) 1_555 1_555 1_555 yes
C(24) C(25) H(25) 122.9(5) 1_555 1_555 1_555 no
C(26) C(25) H(25) 116.0(5) 1_555 1_555 1_555 no
C(25) C(26) C(27) 121.1(5) 1_555 1_555 1_555 yes
C(25) C(26) H(26) 115.1(5) 1_555 1_555 1_555 no
C(27) C(26) H(26) 123.7(5) 1_555 1_555 1_555 no
C(19) C(27) C(26) 124.3(5) 1_555 1_555 1_555 yes
C(19) C(27) C(28) 118.6(4) 1_555 1_555 1_555 yes
C(26) C(27) C(28) 117.1(5) 1_555 1_555 1_555 yes
C(22) C(28) C(23) 121.1(5) 1_555 1_555 1_555 yes
C(22) C(28) C(27) 119.0(5) 1_555 1_555 1_555 yes
C(23) C(28) C(27) 119.8(5) 1_555 1_555 1_555 yes
C(1) B(3) C(2) 60.3(2) 1_555 1_555 1_555 yes
C(1) B(3) B(4) 59.3(3) 1_555 1_555 1_555 yes
C(1) B(3) B(7) 106.0(3) 1_555 1_555 1_555 yes
C(1) B(3) B(8) 106.4(3) 1_555 1_555 1_555 yes
C(1) B(3) H(3) 114.4(4) 1_555 1_555 1_555 no
C(2) B(3) B(4) 107.8(3) 1_555 1_555 1_555 yes
C(2) B(3) B(7) 57.6(2) 1_555 1_555 1_555 yes
C(2) B(3) B(8) 105.6(3) 1_555 1_555 1_555 yes
C(2) B(3) H(3) 110.2(4) 1_555 1_555 1_555 no
B(4) B(3) B(7) 108.5(4) 1_555 1_555 1_555 yes
B(4) B(3) B(8) 60.7(3) 1_555 1_555 1_555 yes
B(4) B(3) H(3) 128.1(4) 1_555 1_555 1_555 no
B(7) B(3) B(8) 59.8(3) 1_555 1_555 1_555 yes
B(7) B(3) H(3) 121.3(4) 1_555 1_555 1_555 no
B(8) B(3) H(3) 135.1(4) 1_555 1_555 1_555 no
C(1) B(4) B(3) 58.8(3) 1_555 1_555 1_555 yes
C(1) B(4) B(5) 58.6(3) 1_555 1_555 1_555 yes
C(1) B(4) B(8) 105.5(3) 1_555 1_555 1_555 yes
C(1) B(4) B(9) 105.1(4) 1_555 1_555 1_555 yes
C(1) B(4) H(4) 120.7(4) 1_555 1_555 1_555 no
B(3) B(4) B(5) 107.6(3) 1_555 1_555 1_555 yes
B(3) B(4) B(8) 60.0(3) 1_555 1_555 1_555 yes
B(3) B(4) B(9) 108.0(4) 1_555 1_555 1_555 yes
B(3) B(4) H(4) 125.3(4) 1_555 1_555 1_555 no
B(5) B(4) B(8) 108.6(4) 1_555 1_555 1_555 yes
B(5) B(4) B(9) 60.0(3) 1_555 1_555 1_555 yes
B(5) B(4) H(4) 115.6(4) 1_555 1_555 1_555 no
B(8) B(4) B(9) 60.5(3) 1_555 1_555 1_555 yes
B(8) B(4) H(4) 127.6(4) 1_555 1_555 1_555 no
B(9) B(4) H(4) 121.9(4) 1_555 1_555 1_555 no
C(1) B(5) B(4) 58.7(3) 1_555 1_555 1_555 yes
C(1) B(5) B(6) 58.8(2) 1_555 1_555 1_555 yes
C(1) B(5) B(9) 105.0(3) 1_555 1_555 1_555 yes
C(1) B(5) B(10) 104.8(3) 1_555 1_555 1_555 yes
C(1) B(5) H(5) 117.4(4) 1_555 1_555 1_555 no
B(4) B(5) B(6) 107.5(3) 1_555 1_555 1_555 yes
B(4) B(5) B(9) 59.8(3) 1_555 1_555 1_555 yes
B(4) B(5) B(10) 108.0(4) 1_555 1_555 1_555 yes
B(4) B(5) H(5) 121.9(4) 1_555 1_555 1_555 no
B(6) B(5) B(9) 107.6(3) 1_555 1_555 1_555 yes
B(6) B(5) B(10) 59.3(3) 1_555 1_555 1_555 yes
B(6) B(5) H(5) 116.8(4) 1_555 1_555 1_555 no
B(9) B(5) B(10) 60.5(3) 1_555 1_555 1_555 yes
B(9) B(5) H(5) 129.6(4) 1_555 1_555 1_555 no
B(10) B(5) H(5) 126.0(4) 1_555 1_555 1_555 no
C(1) B(6) C(2) 60.4(2) 1_555 1_555 1_555 yes
C(1) B(6) B(5) 58.2(3) 1_555 1_555 1_555 yes
C(1) B(6) B(10) 104.6(3) 1_555 1_555 1_555 yes
C(1) B(6) B(11) 105.9(3) 1_555 1_555 1_555 yes
C(1) B(6) H(6) 115.6(4) 1_555 1_555 1_555 no
C(2) B(6) B(5) 107.1(3) 1_555 1_555 1_555 yes
C(2) B(6) B(10) 105.3(3) 1_555 1_555 1_555 yes
C(2) B(6) B(11) 57.8(2) 1_555 1_555 1_555 yes
C(2) B(6) H(6) 120.1(4) 1_555 1_555 1_555 no
B(5) B(6) B(10) 59.6(3) 1_555 1_555 1_555 yes
B(5) B(6) B(11) 107.9(3) 1_555 1_555 1_555 yes
B(5) B(6) H(6) 119.3(4) 1_555 1_555 1_555 no
B(10) B(6) B(11) 60.0(3) 1_555 1_555 1_555 yes
B(10) B(6) H(6) 129.7(4) 1_555 1_555 1_555 no
B(11) B(6) H(6) 128.4(4) 1_555 1_555 1_555 no
C(2) B(7) B(3) 60.5(3) 1_555 1_555 1_555 yes
C(2) B(7) B(8) 107.8(3) 1_555 1_555 1_555 yes
C(2) B(7) B(11) 58.4(3) 1_555 1_555 1_555 yes
C(2) B(7) B(12) 106.0(3) 1_555 1_555 1_555 yes
C(2) B(7) H(7) 119.5(4) 1_555 1_555 1_555 no
B(3) B(7) B(8) 59.8(3) 1_555 1_555 1_555 yes
B(3) B(7) B(11) 107.7(3) 1_555 1_555 1_555 yes
B(3) B(7) B(12) 107.5(3) 1_555 1_555 1_555 yes
B(3) B(7) H(7) 125.7(5) 1_555 1_555 1_555 no
B(8) B(7) B(11) 109.0(4) 1_555 1_555 1_555 yes
B(8) B(7) B(12) 60.5(3) 1_555 1_555 1_555 yes
B(8) B(7) H(7) 126.7(5) 1_555 1_555 1_555 no
B(11) B(7) B(12) 60.1(3) 1_555 1_555 1_555 yes
B(11) B(7) H(7) 115.7(4) 1_555 1_555 1_555 no
B(12) B(7) H(7) 121.5(4) 1_555 1_555 1_555 no
B(3) B(8) B(4) 59.3(3) 1_555 1_555 1_555 yes
B(3) B(8) B(7) 60.4(3) 1_555 1_555 1_555 yes
B(3) B(8) B(9) 106.6(4) 1_555 1_555 1_555 yes
B(3) B(8) B(12) 107.4(4) 1_555 1_555 1_555 yes
B(3) B(8) H(8) 118.2(4) 1_555 1_555 1_555 no
B(4) B(8) B(7) 107.8(4) 1_555 1_555 1_555 yes
B(4) B(8) B(9) 59.5(3) 1_555 1_555 1_555 yes
B(4) B(8) B(12) 107.1(4) 1_555 1_555 1_555 yes
B(4) B(8) H(8) 115.2(4) 1_555 1_555 1_555 no
B(7) B(8) B(9) 107.3(4) 1_555 1_555 1_555 yes
B(7) B(8) B(12) 59.8(3) 1_555 1_555 1_555 yes
B(7) B(8) H(8) 126.1(4) 1_555 1_555 1_555 no
B(9) B(8) B(12) 59.4(3) 1_555 1_555 1_555 yes
B(9) B(8) H(8) 121.8(4) 1_555 1_555 1_555 no
B(12) B(8) H(8) 128.8(4) 1_555 1_555 1_555 no
B(4) B(9) B(5) 60.1(3) 1_555 1_555 1_555 yes
B(4) B(9) B(8) 60.0(3) 1_555 1_555 1_555 yes
B(4) B(9) B(10) 107.5(4) 1_555 1_555 1_555 yes
B(4) B(9) B(12) 108.1(4) 1_555 1_555 1_555 yes
B(4) B(9) H(9) 117.5(4) 1_555 1_555 1_555 no
B(5) B(9) B(8) 108.2(4) 1_555 1_555 1_555 yes
B(5) B(9) B(10) 59.5(3) 1_555 1_555 1_555 yes
B(5) B(9) B(12) 108.2(4) 1_555 1_555 1_555 yes
B(5) B(9) H(9) 125.9(4) 1_555 1_555 1_555 no
B(8) B(9) B(10) 108.0(4) 1_555 1_555 1_555 yes
B(8) B(9) B(12) 60.1(3) 1_555 1_555 1_555 yes
B(8) B(9) H(9) 114.5(4) 1_555 1_555 1_555 no
B(10) B(9) B(12) 60.2(3) 1_555 1_555 1_555 yes
B(10) B(9) H(9) 129.0(4) 1_555 1_555 1_555 no
B(12) B(9) H(9) 121.0(4) 1_555 1_555 1_555 no
B(5) B(10) B(6) 61.1(3) 1_555 1_555 1_555 yes
B(5) B(10) B(9) 60.0(3) 1_555 1_555 1_555 yes
B(5) B(10) B(11) 109.4(3) 1_555 1_555 1_555 yes
B(5) B(10) B(12) 108.0(4) 1_555 1_555 1_555 yes
B(5) B(10) H(10) 120.3(4) 1_555 1_555 1_555 no
B(6) B(10) B(9) 108.6(4) 1_555 1_555 1_555 yes
B(6) B(10) B(11) 60.5(3) 1_555 1_555 1_555 yes
B(6) B(10) B(12) 108.2(3) 1_555 1_555 1_555 yes
B(6) B(10) H(10) 133.3(5) 1_555 1_555 1_555 no
B(9) B(10) B(11) 108.1(4) 1_555 1_555 1_555 yes
B(9) B(10) B(12) 59.5(3) 1_555 1_555 1_555 yes
B(9) B(10) H(10) 109.7(4) 1_555 1_555 1_555 no
B(11) B(10) B(12) 59.9(3) 1_555 1_555 1_555 yes
B(11) B(10) H(10) 127.7(4) 1_555 1_555 1_555 no
B(12) B(10) H(10) 113.8(4) 1_555 1_555 1_555 no
C(2) B(11) B(6) 59.7(2) 1_555 1_555 1_555 yes
C(2) B(11) B(7) 58.6(3) 1_555 1_555 1_555 yes
C(2) B(11) B(10) 106.3(3) 1_555 1_555 1_555 yes
C(2) B(11) B(12) 105.9(3) 1_555 1_555 1_555 yes
C(2) B(11) H(11) 120.3(4) 1_555 1_555 1_555 no
B(6) B(11) B(7) 107.3(3) 1_555 1_555 1_555 yes
B(6) B(11) B(10) 59.5(3) 1_555 1_555 1_555 yes
B(6) B(11) B(12) 107.8(3) 1_555 1_555 1_555 yes
B(6) B(11) H(11) 119.7(4) 1_555 1_555 1_555 no
B(7) B(11) B(10) 107.7(4) 1_555 1_555 1_555 yes
B(7) B(11) B(12) 59.8(3) 1_555 1_555 1_555 yes
B(7) B(11) H(11) 122.3(4) 1_555 1_555 1_555 no
B(10) B(11) B(12) 60.4(3) 1_555 1_555 1_555 yes
B(10) B(11) H(11) 123.8(4) 1_555 1_555 1_555 no
B(12) B(11) H(11) 125.3(4) 1_555 1_555 1_555 no
B(7) B(12) B(8) 59.7(3) 1_555 1_555 1_555 yes
B(7) B(12) B(9) 108.0(4) 1_555 1_555 1_555 yes
B(7) B(12) B(10) 107.4(4) 1_555 1_555 1_555 yes
B(7) B(12) B(11) 60.2(3) 1_555 1_555 1_555 yes
B(7) B(12) H(12) 118.5(4) 1_555 1_555 1_555 no
B(8) B(12) B(9) 60.4(3) 1_555 1_555 1_555 yes
B(8) B(12) B(10) 108.3(4) 1_555 1_555 1_555 yes
B(8) B(12) B(11) 108.4(4) 1_555 1_555 1_555 yes
B(8) B(12) H(12) 124.4(4) 1_555 1_555 1_555 no
B(9) B(12) B(10) 60.3(3) 1_555 1_555 1_555 yes
B(9) B(12) B(11) 108.5(4) 1_555 1_555 1_555 yes
B(9) B(12) H(12) 126.7(4) 1_555 1_555 1_555 no
B(10) B(12) B(11) 59.7(3) 1_555 1_555 1_555 yes
B(10) B(12) H(12) 122.0(4) 1_555 1_555 1_555 no
B(11) B(12) H(12) 116.2(4) 1_555 1_555 1_555 no
#------------------------------------------------------------------------------
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Se(1) C(22) 3.410(5) 1_555 3_555 ?
Se(1) C(28) 3.591(4) 1_555 3_555 ?
C(20) C(27) 3.470(6) 1_555 3_555 ?
C(20) C(26) 3.596(6) 1_555 3_555 ?

_publ_section_abstract           
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ENTER ABSTRACT
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_publ_section_experimental       
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ENTER EXPERIMENTAL SECTION
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_publ_section_comment            
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ENTER TEXT
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_publ_section_references         
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ENTER OTHER REFERENCES
Molecular Structure Corporation. (1995). teXsan.
Single Crystal Structure Analysis Software. Version 1.7.
MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA.
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_publ_section_acknowledgements   
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ENTER ACKNOWLEDGEMENTS
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_publ_section_table_legends      
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ENTER TABLE LEGENDS
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_publ_section_figure_captions    
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ENTER FIGURE CAPTIONS
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