data_2013295
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2003
_journal_volume  59
_journal_page_first  o271
_journal_page_last  o273
_publ_section_title
;
[Et~4~N][7-Me~2~S-nido-B~11~H~12~]
;
loop_
_publ_author_name
  'Bould, Jonathan'
  'Kivek\"as, Raikko'
  'Sillanp\"a\"a, Reijo'
  'Teixidor, Francesc'
  'Vi\~nas, Clara'
_chemical_name_common  'jb72'
_chemical_formula_moiety  'C8 H20 N 1+, C2 H18 B11 S 1-'
_chemical_formula_sum  'C10 H38 B11 N S'
_chemical_formula_iupac  'C8 H20 N 1+, C2 H18 B11 S 1-'
_chemical_formula_weight  323.38
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_space_group_name_Hall  '-P2ybc'
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  10.5939(3)
_cell_length_b  11.7359(3)
_cell_length_c  16.9528(4)
_cell_angle_alpha  90
_cell_angle_beta  101.6660(10)
_cell_angle_gamma  90
_cell_volume  2064.18(9)
_cell_formula_units_Z  4
_cell_measurement_temperature  173(2)
_exptl_crystal_density_diffrn  1.041
_diffrn_ambient_temperature  173(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  S 0.05411(4) 0.03318(4) 0.22159(3) 0.02434(14) Uani d . 1 . . S
  C12 -0.11657(17) 0.02979(18) 0.18459(12) 0.0334(5) Uani d . 1 . . C
  H12A -0.1561 -0.0235 0.2170 0.050 Uiso calc R 1 . . H
  H12B -0.1347 0.0048 0.1283 0.050 Uiso calc R 1 . . H
  H12C -0.1523 0.1062 0.1883 0.050 Uiso calc R 1 . . H
  C13 0.0597(2) 0.0993(2) 0.31727(11) 0.0396(5) Uani d . 1 . . C
  H13A 0.0197 0.1748 0.3093 0.059 Uiso calc R 1 . . H
  H13B 0.1496 0.1070 0.3455 0.059 Uiso calc R 1 . . H
  H13C 0.0127 0.0522 0.3495 0.059 Uiso calc R 1 . . H
  B1 0.3201(2) 0.27822(18) 0.12985(13) 0.0239(5) Uani d . 1 . . B
  B2 0.21021(19) 0.25461(17) 0.19455(12) 0.0223(4) Uani d . 1 . . B
  B3 0.27632(19) 0.13810(17) 0.15197(12) 0.0217(4) Uani d . 1 . . B
  B4 0.2880(2) 0.17349(18) 0.05140(13) 0.0253(5) Uani d . 1 . . B
  B5 0.2305(2) 0.31648(17) 0.03487(13) 0.0247(5) Uani d . 1 . . B
  B6 0.1806(2) 0.36743(17) 0.12230(12) 0.0236(5) Uani d . 1 . . B
  B7 0.11244(19) 0.14065(17) 0.15462(12) 0.0205(4) Uani d . 1 . . B
  B8 0.1561(2) 0.08697(17) 0.06757(12) 0.0228(4) Uani d . 1 . . B
  B9 0.1351(2) 0.20274(18) -0.01136(13) 0.0281(5) Uani d . 1 . . B
  B10 0.0651(2) 0.32797(18) 0.03453(13) 0.0262(5) Uani d . 1 . . B
  B11 0.05001(19) 0.27941(17) 0.13883(12) 0.0220(4) Uani d . 1 . . B
  H1 0.4152(17) 0.3138(15) 0.1518(10) 0.023(5) Uiso d . 1 . . H
  H2 0.2311(17) 0.2749(15) 0.2598(11) 0.028(5) Uiso d . 1 . . H
  H3 0.3457(17) 0.0777(15) 0.1895(10) 0.025(5) Uiso d . 1 . . H
  H4 0.3706(18) 0.1396(16) 0.0252(11) 0.035(5) Uiso d . 1 . . H
  H5 0.2668(16) 0.3740(15) -0.0073(10) 0.026(5) Uiso d . 1 . . H
  H6 0.1911(17) 0.4585(16) 0.1424(11) 0.032(5) Uiso d . 1 . . H
  H8 0.1524(17) -0.0064(16) 0.0486(11) 0.027(5) Uiso d . 1 . . H
  H9 0.1283(19) 0.1857(18) -0.0755(13) 0.045(6) Uiso d . 1 . . H
  H9B 0.0631(19) 0.1414(18) 0.0153(12) 0.043(6) Uiso d . 1 . . H
  H10 0.0044(19) 0.3951(17) 0.0001(11) 0.038(5) Uiso d . 1 . . H
  H10B -0.0014(19) 0.2623(17) 0.0636(12) 0.042(6) Uiso d . 1 . . H
  H11 -0.0251(16) 0.3174(15) 0.1695(10) 0.024(5) Uiso d . 1 . . H
  N 0.40988(13) 0.74484(12) 0.10833(8) 0.0225(3) Uani d . 1 . . N
  C14 0.29352(18) 0.70354(18) 0.04765(12) 0.0340(5) Uani d . 1 . . C
  H14A 0.2758 0.6236 0.0606 0.041 Uiso calc R 1 . . H
  H14B 0.2179 0.7497 0.0539 0.041 Uiso calc R 1 . . H
  C15 0.3068(2) 0.7092(2) -0.03952(12) 0.0474(6) Uani d . 1 . . C
  H15A 0.3072 0.7891 -0.0564 0.071 Uiso calc R 1 . . H
  H15B 0.2341 0.6695 -0.0734 0.071 Uiso calc R 1 . . H
  H15C 0.3877 0.6727 -0.0453 0.071 Uiso calc R 1 . . H
  C16 0.3836(2) 0.72729(17) 0.19227(11) 0.0332(5) Uani d . 1 . . C
  H16A 0.3584 0.6468 0.1974 0.040 Uiso calc R 1 . . H
  H16B 0.4648 0.7403 0.2319 0.040 Uiso calc R 1 . . H
  C17 0.2801(2) 0.80299(19) 0.21416(14) 0.0478(6) Uani d . 1 . . C
  H17A 0.3088 0.8825 0.2162 0.072 Uiso calc R 1 . . H
  H17B 0.2642 0.7806 0.2670 0.072 Uiso calc R 1 . . H
  H17C 0.2005 0.7949 0.1735 0.072 Uiso calc R 1 . . H
  C18 0.53029(17) 0.67862(15) 0.10206(12) 0.0270(4) Uani d . 1 . . C
  H18A 0.5514 0.6943 0.0488 0.032 Uiso calc R 1 . . H
  H18B 0.6027 0.7074 0.1436 0.032 Uiso calc R 1 . . H
  C19 0.5212(2) 0.55113(16) 0.11194(13) 0.0364(5) Uani d . 1 . . C
  H19A 0.4988 0.5342 0.1640 0.055 Uiso calc R 1 . . H
  H19B 0.6043 0.5161 0.1097 0.055 Uiso calc R 1 . . H
  H19C 0.4545 0.5204 0.0685 0.055 Uiso calc R 1 . . H
  C20 0.43215(17) 0.86994(15) 0.09177(11) 0.0254(4) Uani d . 1 . . C
  H20A 0.4446 0.8772 0.0357 0.030 Uiso calc R 1 . . H
  H20B 0.3533 0.9130 0.0957 0.030 Uiso calc R 1 . . H
  C21 0.54558(18) 0.92491(16) 0.14709(13) 0.0341(5) Uani d . 1 . . C
  H21A 0.5384 0.9130 0.2032 0.051 Uiso calc R 1 . . H
  H21B 0.5462 1.0068 0.1359 0.051 Uiso calc R 1 . . H
  H21C 0.6258 0.8906 0.1381 0.051 Uiso calc R 1 . . H
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
  S 0.0259(3) 0.0215(2) 0.0276(2) -0.0010(2) 0.01006(18) 0.0029(2)
  C12 0.0274(11) 0.0394(11) 0.0337(11) -0.0126(9) 0.0066(8) -0.0020(9)
  C13 0.0436(13) 0.0525(14) 0.0235(10) -0.0177(11) 0.0090(9) -0.0027(10)
  B1 0.0200(11) 0.0236(11) 0.0285(11) -0.0015(9) 0.0057(9) 0.0030(9)
  B2 0.0222(11) 0.0228(11) 0.0225(10) -0.0026(9) 0.0058(8) -0.0002(9)
  B3 0.0199(10) 0.0206(10) 0.0246(10) 0.0012(9) 0.0043(8) 0.0011(9)
  B4 0.0289(12) 0.0213(11) 0.0285(11) 0.0045(9) 0.0123(9) 0.0025(9)
  B5 0.0282(12) 0.0212(11) 0.0271(11) 0.0023(9) 0.0115(9) 0.0045(9)
  B6 0.0265(11) 0.0185(10) 0.0271(11) 0.0002(9) 0.0082(9) -0.0001(9)
  B7 0.0199(10) 0.0211(10) 0.0210(10) -0.0014(8) 0.0054(8) 0.0012(8)
  B8 0.0271(11) 0.0185(10) 0.0233(10) 0.0030(9) 0.0065(9) 0.0012(9)
  B9 0.0392(13) 0.0229(11) 0.0229(11) 0.0015(10) 0.0079(10) 0.0022(9)
  B10 0.0272(12) 0.0232(11) 0.0284(11) 0.0035(9) 0.0058(9) 0.0038(9)
  B11 0.0225(11) 0.0200(10) 0.0246(11) 0.0011(9) 0.0075(9) -0.0008(8)
  N 0.0184(8) 0.0233(8) 0.0256(8) 0.0007(6) 0.0041(6) 0.0003(6)
  C14 0.0181(10) 0.0415(12) 0.0395(12) -0.0012(9) -0.0010(8) -0.0081(10)
  C15 0.0419(13) 0.0606(15) 0.0343(12) 0.0058(12) -0.0048(10) -0.0122(11)
  C16 0.0449(12) 0.0295(10) 0.0275(10) -0.0039(9) 0.0126(9) 0.0025(9)
  C17 0.0648(15) 0.0381(12) 0.0522(14) -0.0050(11) 0.0395(12) -0.0029(11)
  C18 0.0197(10) 0.0234(10) 0.0369(11) 0.0037(8) 0.0033(8) -0.0012(8)
  C19 0.0415(12) 0.0252(10) 0.0428(12) 0.0041(9) 0.0089(10) -0.0021(9)
  C20 0.0228(10) 0.0217(9) 0.0328(10) 0.0046(8) 0.0083(8) 0.0058(8)
  C21 0.0298(11) 0.0214(10) 0.0508(13) -0.0008(8) 0.0072(9) 0.0009(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  S C12 . 1.7904(19) y
  S C13 . 1.7881(19) y
  S B7 . 1.8829(19) y
  B1 B2 . 1.776(3) y
  B1 B3 . 1.769(3) y
  B1 B4 . 1.792(3) y
  B1 B5 . 1.754(3) y
  B1 B6 . 1.794(3) y
  B2 B3 . 1.757(3) y
  B2 B6 . 1.788(3) y
  B2 B7 . 1.743(3) y
  B2 B11 . 1.791(3) y
  B3 B4 . 1.783(3) y
  B3 B7 . 1.746(3) y
  B3 B8 . 1.815(3) y
  B4 B5 . 1.788(3) y
  B4 B8 . 1.793(3) y
  B4 B9 . 1.782(3) y
  B5 B9 . 1.760(3) y
  B5 B6 . 1.775(3) y
  B5 B10 . 1.757(3) y
  B6 B10 . 1.786(3) y
  B6 B11 . 1.794(3) y
  B7 B8 . 1.750(3) y
  B7 B11 . 1.758(3) y
  B8 B9 . 1.888(3) y
  B9 B10 . 1.884(3) y
  B10 B11 . 1.895(3) y
  C12 H12A . 0.9800 ?
  C12 H12B . 0.9800 ?
  C12 H12C . 0.9800 ?
  C13 H13A . 0.9800 ?
  C13 H13B . 0.9800 ?
  C13 H13C . 0.9800 ?
  B1 H1 . 1.084(18) ?
  B2 H2 . 1.110(18) ?
  B3 H3 . 1.122(18) ?
  B4 H4 . 1.130(18) ?
  B5 H5 . 1.108(18) ?
  B6 H6 . 1.120(19) ?
  B8 H8 . 1.140(18) ?
  B9 H9 . 1.09(2) ?
  B10 H10 . 1.11(2) ?
  B11 H11 . 1.127(17) ?
  B8 H9B . 1.34(2) y
  B9 H9B . 1.20(2) y
  B10 H10B . 1.21(2) y
  B11 H10B . 1.30(2) y
  N C16 . 1.518(2) ?
  N C14 . 1.517(2) ?
  N C18 . 1.516(2) ?
  N C20 . 1.522(2) ?
  C14 C15 . 1.514(3) ?
  C14 H14A . 0.9900 ?
  C14 H14B . 0.9900 ?
  C15 H15A . 0.9800 ?
  C15 H15B . 0.9800 ?
  C15 H15C . 0.9800 ?
  C16 C17 . 1.514(3) ?
  C16 H16A . 0.9900 ?
  C16 H16B . 0.9900 ?
  C17 H17A . 0.9800 ?
  C17 H17B . 0.9800 ?
  C17 H17C . 0.9800 ?
  C18 C19 . 1.511(2) ?
  C18 H18A . 0.9900 ?
  C18 H18B . 0.9900 ?
  C19 H19A . 0.9800 ?
  C19 H19B . 0.9800 ?
  C19 H19C . 0.9800 ?
  C20 C21 . 1.511(3) ?
  C20 H20A . 0.9900 ?
  C20 H20B . 0.9900 ?
  C21 H21A . 0.9800 ?
  C21 H21B . 0.9800 ?
  C21 H21C . 0.9800 ?