#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/7/7051357.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_7051357
_journal_name_full  'New Journal of Chemistry'
_journal_year      2000
_chemical_formula_sum  'C8 H29 B10 N3 S2'
_chemical_formula_weight  339.56
_symmetry_cell_setting  monoclinic
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'
_cell_length_a  11.209(4)
_cell_length_b  8.974(4)
_cell_length_c  19.784(9)
_cell_angle_alpha  90.00
_cell_angle_beta  94.14(4)
_cell_angle_gamma  90.00
_cell_volume  1984.8(14)
_cell_formula_units_Z  4
_cell_measurement_temperature  173(2)
_exptl_crystal_density_diffrn  1.136
_diffrn_ambient_temperature  173(2)
_refine_ls_R_factor_obs  0.0931
_refine_ls_wR_factor_obs  0.1406
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
S1 S 0.94522(13) 0.7430(2) 0.42302(7) 0.0263(4) Uani 1 d . .
S2 S 0.92589(12) 0.79991(14) 0.24978(7) 0.0225(4) Uani 1 d . .
B10 B 0.8130(6) 0.5481(6) 0.3194(3) 0.0196(14) Uani 1 d . .
H10 H 0.8959(6) 0.4804(6) 0.3144(3) 0.023 Uiso 1 calc R .
B11 B 0.6672(6) 0.4707(7) 0.3146(3) 0.025(2) Uani 1 d . .
H11 H 0.6508(6) 0.3487(7) 0.3066(3) 0.030 Uiso 1 calc R .
B12 B 0.5672(6) 0.6106(7) 0.2788(3) 0.0238(15) Uani 1 d . .
H12 H 0.4836(6) 0.5813(7) 0.2472(3) 0.029 Uiso 1 calc R .
B13 B 0.5791(6) 0.5821(7) 0.3671(3) 0.029(2) Uani 1 d . .
H13 H 0.5028(6) 0.5341(7) 0.3935(3) 0.035 Uiso 1 calc R .
B14 B 0.5748(5) 0.7662(7) 0.3344(3) 0.0247(15) Uani 1 d . .
H14 H 0.4963(5) 0.8416(7) 0.3394(3) 0.030 Uiso 1 calc R .
B15 B 0.7236(6) 0.8351(7) 0.3394(3) 0.0229(15) Uani 1 d . .
H15 H 0.7474(6) 0.9553(7) 0.3474(3) 0.027 Uiso 1 calc R .
B16 B 0.7115(6) 0.5864(7) 0.2482(3) 0.0243(15) Uani 1 d . .
H16 H 0.7240(6) 0.5405(7) 0.1966(3) 0.029 Uiso 1 calc R .
B17 B 0.7316(6) 0.5398(7) 0.3928(3) 0.027(2) Uani 1 d . .
H17 H 0.7571(6) 0.4623(7) 0.4358(3) 0.033 Uiso 1 calc R .
B18 B 0.6746(6) 0.7216(7) 0.4060(3) 0.026(2) Uani 1 d . .
H18 H 0.6616(6) 0.7669(7) 0.4577(3) 0.031 Uiso 1 calc R .
B19 B 0.6545(6) 0.7682(6) 0.2613(3) 0.0243(15) Uani 1 d . .
H19 H 0.6286(6) 0.8450(6) 0.2181(3) 0.029 Uiso 1 calc R .
C1 C 0.8111(5) 0.6939(5) 0.3774(2) 0.0208(12) Uani 1 d . .
C2 C 0.7988(4) 0.7241(5) 0.2849(2) 0.0197(12) Uani 1 d . .
N1 N 0.6632(6) 0.1525(7) 0.5129(3) 0.064(2) Uani 1 d . .
C4 C 0.4962(6) 0.1664(7) 0.4164(3) 0.046(2) Uani 1 d . .
H4A H 0.4191(7) 0.1426(43) 0.4343(5) 0.069 Uiso 1 calc R .
H4B H 0.5125(19) 0.0951(32) 0.3807(9) 0.069 Uiso 1 calc R .
H4A H 0.4933(24) 0.2675(14) 0.3976(14) 0.069 Uiso 1 calc R .
C5 C 1.1217(5) 1.0673(6) 0.4184(3) 0.0312(15) Uani 1 d . .
H5A H 1.1705(15) 0.9839(24) 0.4042(11) 0.047 Uiso 1 calc R .
H5B H 1.1004(5) 1.0509(37) 0.4650(4) 0.047 Uiso 1 calc R .
H5C H 1.1672(16) 1.1602(16) 0.4161(13) 0.047 Uiso 1 calc R .
C6 C 0.9199(5) 1.1802(6) 0.3989(3) 0.0335(15) Uani 1 d . .
H6A H 0.8913(22) 1.1387(19) 0.4406(9) 0.050 Uiso 1 calc R .
H6B H 0.8524(14) 1.1911(29) 0.3649(7) 0.050 Uiso 1 calc R .
H6C H 0.9563(9) 1.2779(12) 0.4085(16) 0.050 Uiso 1 calc R .
C7 C 1.2112(6) 0.5091(6) 0.4111(3) 0.038(2) Uani 1 d . .
H7A H 1.1510(8) 0.4513(33) 0.4333(10) 0.057 Uiso 1 calc R .
H7B H 1.2444(29) 0.5859(7) 0.4423(8) 0.057 Uiso 1 calc R .
H7C H 1.2754(21) 0.4426(31) 0.3986(4) 0.057 Uiso 1 calc R .
C8 C 1.2355(5) 0.6823(6) 0.3147(3) 0.036(2) Uani 1 d . .
H8A H 1.1904(9) 0.7323(28) 0.2769(11) 0.053 Uiso 1 calc R .
H8B H 1.3010(17) 0.6246(8) 0.2974(15) 0.053 Uiso 1 calc R .
H8C H 1.2685(23) 0.7571(23) 0.3470(5) 0.053 Uiso 1 calc R .
C3 C 0.5906(6) 0.1575(6) 0.4708(3) 0.037(2) Uani 1 d . .
N3 N 1.0108(4) 1.0778(5) 0.3725(2) 0.0278(12) Uani 1 d . .
H3A H 0.9779(4) 0.9843(5) 0.3669(2) 0.033 Uiso 1 calc R .
H3B H 1.0303(4) 1.1111(5) 0.3308(2) 0.033 Uiso 1 calc R .
N2 N 1.1547(4) 0.5808(5) 0.3493(2) 0.0260(11) Uani 1 d . .
H2A H 1.0891(4) 0.6341(5) 0.3609(2) 0.031 Uiso 1 calc R .
H2B H 1.1280(4) 0.5077(5) 0.3193(2) 0.031 Uiso 1 calc R .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
S1 0.0262(8) 0.0312(8) 0.0209(7) -0.0030(6) -0.0024(6) 0.0006(7)
S2 0.0234(8) 0.0234(8) 0.0209(8) 0.0026(6) 0.0028(6) -0.0023(6)
B10 0.027(4) 0.013(3) 0.019(3) 0.002(2) 0.003(3) 0.004(3)
B11 0.027(4) 0.021(3) 0.028(4) -0.001(3) 0.005(3) -0.001(3)
B12 0.020(4) 0.024(4) 0.028(4) -0.004(3) 0.004(3) -0.001(3)
B13 0.025(4) 0.028(4) 0.034(4) -0.001(3) 0.006(3) -0.005(3)
B14 0.015(3) 0.024(4) 0.035(4) -0.001(3) 0.005(3) 0.002(3)
B15 0.026(4) 0.020(3) 0.024(4) 0.003(3) 0.005(3) -0.001(3)
B16 0.025(4) 0.022(4) 0.025(4) -0.001(3) -0.003(3) -0.005(3)
B17 0.035(4) 0.023(4) 0.025(4) 0.001(3) 0.007(3) -0.001(3)
B18 0.026(4) 0.030(4) 0.022(4) -0.006(3) 0.008(3) 0.004(3)
B19 0.027(4) 0.017(3) 0.028(4) 0.000(3) -0.004(3) -0.001(3)
C1 0.028(3) 0.020(3) 0.014(3) -0.004(2) -0.001(2) 0.004(2)
C2 0.021(3) 0.023(3) 0.016(3) -0.002(2) 0.004(2) 0.000(2)
N1 0.063(5) 0.068(5) 0.059(4) -0.002(3) -0.013(4) 0.006(3)
C4 0.062(5) 0.045(4) 0.030(4) -0.001(3) -0.001(4) -0.010(4)
C5 0.030(4) 0.036(4) 0.027(4) -0.003(3) 0.000(3) 0.001(3)
C6 0.036(4) 0.032(3) 0.033(4) 0.003(3) 0.004(3) 0.009(3)
C7 0.044(4) 0.039(4) 0.031(4) 0.005(3) -0.003(3) -0.002(3)
C8 0.032(4) 0.029(3) 0.046(4) 0.005(3) 0.005(3) -0.006(3)
C3 0.042(4) 0.032(4) 0.038(4) -0.007(3) 0.009(3) -0.007(3)
N3 0.035(3) 0.023(3) 0.025(3) 0.002(2) 0.002(2) -0.002(2)
N2 0.022(3) 0.028(3) 0.028(3) -0.009(2) 0.002(2) 0.002(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.753(5) . ?
S2 C2 1.766(5) . ?
B10 C2 1.724(7) . ?
B10 C1 1.741(7) . ?
B10 B17 1.771(9) . ?
B10 B11 1.772(9) . ?
B10 B16 1.780(8) . ?
B11 B17 1.771(9) . ?
B11 B16 1.773(9) . ?
B11 B13 1.789(9) . ?
B11 B12 1.794(9) . ?
B12 B13 1.763(9) . ?
B12 B19 1.768(9) . ?
B12 B14 1.776(8) . ?
B12 B16 1.780(9) . ?
B13 B14 1.774(9) . ?
B13 B18 1.785(9) . ?
B13 B17 1.788(9) . ?
B14 B19 1.755(9) . ?
B14 B15 1.775(9) . ?
B14 B18 1.785(8) . ?
B15 C2 1.731(8) . ?
B15 C1 1.739(8) . ?
B15 B19 1.782(8) . ?
B15 B18 1.783(9) . ?
B16 C2 1.706(8) . ?
B16 B19 1.778(9) . ?
B17 C1 1.685(8) . ?
B17 B18 1.778(9) . ?
B18 C1 1.688(8) . ?
B19 C2 1.698(8) . ?
C1 C2 1.844(7) . ?
N1 C3 1.122(7) . ?
C4 C3 1.457(8) . ?
C5 N3 1.487(6) . ?
C6 N3 1.494(7) . ?
C7 N2 1.483(6) . ?
C8 N2 1.486(7) . ?