#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011513.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_2011513
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  1399
_journal_page_last  1400
_publ_section_title
;
7,8-Diphenyl-9-dimethylsulfido-10,11-\m-hydro-7,8-dicarba-nido-undecaborane(9)
;
loop_
_publ_author_name
  'Ellis, David '
  'Rosair, Georgina M.'
  'Robertson, Susan '
  'Welch, Alan J.'
_chemical_formula_sum  'C16 H25 B9 S'
_chemical_formula_weight  346.71
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
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'
_cell_length_a  13.039(2)
_cell_length_b  15.2610(16)
_cell_length_c  21.319(5)
_cell_angle_alpha  90.00
_cell_angle_beta  107.581(14)
_cell_angle_gamma  90.00
_cell_volume  4044.2(13)
_cell_formula_units_Z  8
_cell_measurement_temperature  160(2)
_exptl_crystal_density_diffrn  1.139
_diffrn_ambient_temperature  160(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
  B1  .1960(2)  .7691(2)  .73462(13)  .0318(7) Uani d . 1 . . B
  H1  .193(2)  .7664(18)  .6849(13)  .038 Uiso d . 1 . . H
  B2  .1626(2)  .6790(2)  .77531(13)  .0290(6) Uani d . 1 . . B
  H2  .140(2)  .6084(17)  .7558(12)  .035 Uiso d . 1 . . H
  B3  .2976(2)  .71160(19)  .79484(13)  .0258(6) Uani d . 1 . . B
  H3  .359(2)  .6745(17)  .7870(12)  .031 Uiso d . 1 . . H
  B4  .3002(2)  .82770(19)  .79263(12)  .0260(6) Uani d . 1 . . B
  H4  .370(2)  .8609(16)  .7837(12)  .031 Uiso d . 1 . . H
  B5  .1665(2)  .86587(19)  .77266(13)  .0288(6) Uani d . 1 . . B
  H5  .143(2)  .9278(17)  .7462(12)  .035 Uiso d . 1 . . H
  B6  .0785(2)  .7725(2)  .76299(14)  .0315(6) Uani d . 1 . . B
  H6  .002(2)  .7749(17)  .7278(13)  .038 Uiso d . 1 . . H
  C7  .23959(18)  .68742(15)  .85527(11)  .0231(5) Uani d . 1 . . C
  C8  .31320(17)  .77211(15)  .86639(10)  .0208(5) Uani d . 1 . . C
  B9  .2466(2)  .86275(17)  .85511(12)  .0221(5) Uani d . 1 . . B
  B10  .1069(2)  .83833(19)  .83629(14)  .0283(6) Uani d . 1 . . B
  H10  .039(2)  .8798(17)  .8432(12)  .034 Uiso d . 1 . . H
  H10A  .133(2)  .7874(17)  .8803(12)  .034 Uiso d . 1 . . H
  B11  .1122(2)  .71647(18)  .84050(14)  .0270(6) Uani d . 1 . . B
  H11  .054(2)  .6723(17)  .8531(12)  .032 Uiso d . 1 . . H
  C71  .27981(18)  .60779(15)  .89740(11)  .0255(5) Uani d . 1 . . C
  C72  .3449(2)  .54365(17)  .88264(14)  .0386(6) Uani d . 1 . . C
  H72  .3659  .5487  .8438  .046 Uiso calc R 1 . . H
  C73  .3796(3)  .4722(2)  .92428(17)  .0526(8) Uani d . 1 . . C
  H73  .4235  .4287  .9134  .063 Uiso calc R 1 . . H
  C74  .3507(3)  .46385(19)  .98121(16)  .0516(8) Uani d . 1 . . C
  H74  .3761  .4158 1.0101  .062 Uiso calc R 1 . . H
  C75  .2850(3)  .52577(19)  .99558(15)  .0486(8) Uani d . 1 . . C
  H75  .2637  .5200 1.0342  .058 Uiso calc R 1 . . H
  C76  .2494(2)  .59690(17)  .95394(13)  .0376(6) Uani d . 1 . . C
  H76  .2033  .6389  .9644  .045 Uiso calc R 1 . . H
  C81  .42039(17)  .76773(14)  .91903(10)  .0207(5) Uani d . 1 . . C
  C82  .51804(18)  .76491(15)  .90531(11)  .0244(5) Uani d . 1 . . C
  H82  .5187  .7634  .8609  .029 Uiso calc R 1 . . H
  C83  .61417(19)  .76434(16)  .95575(12)  .0278(5) Uani d . 1 . . C
  H83  .6803  .7632  .9457  .033 Uiso calc R 1 . . H
  C84  .61464(19)  .76538(16) 1.02119(12)  .0285(5) Uani d . 1 . . C
  H84  .6808  .7647 1.0557  .034 Uiso calc R 1 . . H
  C85  .51844(19)  .76740(16) 1.03548(11)  .0293(5) Uani d . 1 . . C
  H85  .5180  .7676 1.0800  .035 Uiso calc R 1 . . H
  C86  .42238(18)  .76916(16)  .98492(11)  .0256(5) Uani d . 1 . . C
  H86  .3565  .7714  .9952  .031 Uiso calc R 1 . . H
  S9  .32030(5)  .96186(4)  .89993(3)  .02614(15) Uani d . 1 . . S
  C91  .2739(2)  .97444(18)  .97062(12)  .0392(7) Uani d . 1 . . C
  H91A  .1951  .9733  .9568  .059 Uiso calc R 1 . . H
  H91B  .2994 1.0305  .9921  .059 Uiso calc R 1 . . H
  H91C  .3020  .9264 1.0016  .059 Uiso calc R 1 . . H
  C92  .2516(2) 1.05178(17)  .85092(13)  .0398(7) Uani d . 1 . . C
  H92A  .2795 1.1071  .8729  .060 Uiso calc R 1 . . H
  H92B  .1744 1.0475  .8454  .060 Uiso calc R 1 . . H
  H92C  .2634 1.0499  .8077  .060 Uiso calc R 1 . . H
  B1' 1.0888(2)  .1781(2)  .96183(13)  .0293(6) Uani d . 1 . . B
  H1' 1.167(2)  .1524(17)  .9866(12)  .035 Uiso d . 1 . . H
  B2'  .9717(2)  .13579(18)  .97508(13)  .0252(6) Uani d . 1 . . B
  H2'  .9621(19)  .0799(17) 1.0058(12)  .030 Uiso d . 1 . . H
  B3'  .9934(2)  .11880(18)  .89842(13)  .0228(5) Uani d . 1 . . B
  H3' 1.0054(19)  .0554(16)  .8793(11)  .027 Uiso d . 1 . . H
  B4' 1.0545(2)  .21456(18)  .87886(13)  .0250(6) Uani d . 1 . . B
  H4' 1.1045(19)  .2096(16)  .8455(12)  .030 Uiso d . 1 . . H
  B5' 1.0682(2)  .29142(19)  .94310(14)  .0278(6) Uani d . 1 . . B
  H5' 1.130(2)  .3424(17)  .9545(12)  .033 Uiso d . 1 . . H
  B6' 1.0124(2)  .2436(2) 1.00294(13)  .0303(6) Uani d . 1 . . B
  H6' 1.045(2)  .2588(17) 1.0562(13)  .036 Uiso d . 1 . . H
  C7'  .87104(17)  .15389(14)  .90319(10)  .0196(5) Uani d . 1 . . C
  C8'  .91539(16)  .20096(14)  .85037(10)  .0197(5) Uani d . 1 . . C
  B9'  .9596(2)  .29901(17)  .87127(13)  .0239(6) Uani d . 1 . . B
  B10'  .9384(2)  .32562(19)  .94759(13)  .0269(6) Uani d . 1 . . B
  H10'  .930(2)  .3909(17)  .9669(12)  .032 Uiso d . 1 . . H
  H10B  .854(2)  .2934(17)  .9279(12)  .032 Uiso d . 1 . . H
  B11'  .8736(2)  .22261(18)  .96343(12)  .0238(6) Uani d . 1 . . B
  H11'  .8173(19)  .2170(16)  .9890(12)  .029 Uiso d . 1 . . H
  C71'  .77791(17)  .09091(15)  .88172(10)  .0203(5) Uani d . 1 . . C
  C72'  .7913(2)  .00017(16)  .88165(11)  .0271(5) Uani d . 1 . . C
  H72'  .8616  -.0240  .8919  .033 Uiso calc R 1 . . H
  C73'  .7026(2)  -.05501(17)  .86666(12)  .0344(6) Uani d . 1 . . C
  H73'  .7126  -.1167  .8667  .041 Uiso calc R 1 . . H
  C74'  .5997(2)  -.02109(18)  .85165(12)  .0351(6) Uani d . 1 . . C
  H74'  .5393  -.0591  .8421  .042 Uiso calc R 1 . . H
  C75'  .58554(19)  .06914(18)  .85073(12)  .0328(6) Uani d . 1 . . C
  H75'  .5150  .0930  .8396  .039 Uiso calc R 1 . . H
  C76'  .67346(18)  .12424(17)  .86584(11)  .0269(5) Uani d . 1 . . C
  H76'  .6628  .1858  .8654  .032 Uiso calc R 1 . . H
  C81'  .86011(18)  .17961(15)  .77901(11)  .0238(5) Uani d . 1 . . C
  C82'  .9045(2)  .12516(17)  .74228(12)  .0327(6) Uani d . 1 . . C
  H82'  .9720  .0980  .7623  .039 Uiso calc R 1 . . H
  C83'  .8505(2)  .1099(2)  .67584(13)  .0436(7) Uani d . 1 . . C
  H83'  .8813  .0725  .6509  .052 Uiso calc R 1 . . H
  C84'  .7524(2)  .1492(2)  .64643(13)  .0438(7) Uani d . 1 . . C
  H84'  .7159  .1388  .6012  .053 Uiso calc R 1 . . H
  C85'  .7073(2)  .2035(2)  .68253(12)  .0411(7) Uani d . 1 . . C
  H85'  .6395  .2302  .6624  .049 Uiso calc R 1 . . H
  C86'  .7609(2)  .21891(18)  .74839(12)  .0317(6) Uani d . 1 . . C
  H86'  .7298  .2568  .7730  .038 Uiso calc R 1 . . H
  S9'  .95552(5)  .37969(4)  .80343(3)  .03070(16) Uani d . 1 . . S
  C91'  .8501(3)  .4552(2)  .80550(17)  .0644(10) Uani d . 1 . . C
  H91D  .8483  .5038  .7752  .097 Uiso calc R 1 . . H
  H91E  .8640  .4781  .8502  .097 Uiso calc R 1 . . H
  H91F  .7807  .4247  .7922  .097 Uiso calc R 1 . . H
  C92' 1.0725(3)  .4470(2)  .83626(16)  .0622(10) Uani d . 1 . . C
  H92D 1.0725  .4706  .8790  .093 Uiso calc R 1 . . H
  H92E 1.0715  .4954  .8059  .093 Uiso calc R 1 . . H
  H92F 1.1374  .4117  .8418  .093 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
  B1  .0327(16)  .0402(17)  .0204(14)  -.0065(13)  .0051(12)  -.0045(12)
  B2  .0270(15)  .0325(16)  .0250(14)  -.0038(12)  .0042(12)  -.0064(12)
  B3  .0224(14)  .0314(15)  .0236(13)  -.0040(12)  .0069(11)  -.0068(11)
  B4  .0267(14)  .0314(15)  .0192(13)  -.0025(12)  .0059(11)  .0014(11)
  B5  .0288(15)  .0322(15)  .0201(13)  -.0009(12)  -.0005(11)  .0048(11)
  B6  .0243(15)  .0330(16)  .0305(15)  -.0033(12)  -.0016(12)  -.0032(12)
  C7  .0208(12)  .0235(12)  .0235(12)  -.0016(10)  .0045(9)  -.0057(9)
  C8  .0213(11)  .0232(12)  .0176(11)  -.0024(9)  .0056(9)  -.0013(9)
  B9  .0214(13)  .0236(13)  .0193(12)  -.0026(11)  .0032(10)  .0002(10)
  B10  .0226(14)  .0296(15)  .0306(15)  .0015(12)  .0048(11)  .0003(12)
  B11  .0225(14)  .0269(14)  .0312(14)  -.0035(12)  .0073(12)  -.0035(12)
  C71  .0244(12)  .0182(11)  .0309(13)  -.0046(10)  .0036(10)  -.0037(10)
  C72  .0377(15)  .0305(14)  .0481(16)  .0024(12)  .0137(13)  -.0028(12)
  C73  .0494(18)  .0307(16)  .077(2)  .0129(14)  .0175(17)  .0025(15)
  C74  .064(2)  .0286(15)  .0538(19)  .0015(15)  .0046(16)  .0090(14)
  C75  .073(2)  .0321(15)  .0427(16)  -.0029(15)  .0202(15)  .0056(13)
  C76  .0520(17)  .0254(13)  .0386(15)  .0015(12)  .0185(13)  -.0001(11)
  C81  .0211(12)  .0157(11)  .0239(11)  .0002(9)  .0045(9)  -.0010(9)
  C82  .0258(12)  .0239(12)  .0243(12)  -.0018(10)  .0086(10)  -.0024(10)
  C83  .0199(12)  .0287(13)  .0349(13)  -.0010(10)  .0085(10)  -.0007(10)
  C84  .0234(12)  .0272(13)  .0287(13)  .0002(10)  -.0013(10)  -.0048(10)
  C85  .0313(13)  .0329(14)  .0209(12)  .0022(11)  .0037(10)  -.0018(10)
  C86  .0221(12)  .0290(13)  .0262(12)  .0025(10)  .0080(10)  -.0004(10)
  S9  .0280(3)  .0217(3)  .0284(3)  -.0025(3)  .0080(2)  -.0019(2)
  C91  .0597(18)  .0339(15)  .0262(13)  -.0009(13)  .0161(13)  -.0023(11)
  C92  .0571(18)  .0230(13)  .0409(15)  .0045(12)  .0171(13)  .0067(11)
  B1'  .0196(14)  .0361(16)  .0276(14)  -.0019(12)  .0003(11)  .0026(12)
  B2'  .0207(13)  .0287(15)  .0227(13)  -.0019(11)  .0013(11)  .0034(11)
  B3'  .0168(12)  .0232(14)  .0269(13)  -.0006(11)  .0044(10)  .0023(11)
  B4'  .0165(13)  .0279(14)  .0288(14)  -.0023(11)  .0043(11)  .0002(11)
  B5'  .0218(14)  .0304(15)  .0292(14)  -.0086(12)  .0049(11)  -.0025(12)
  B6'  .0306(15)  .0377(16)  .0202(13)  -.0125(13)  .0040(12)  -.0023(12)
  C7'  .0168(11)  .0225(11)  .0176(11)  .0003(9)  .0020(9)  .0028(9)
  C8'  .0148(11)  .0208(11)  .0228(11)  .0014(9)  .0049(9)  .0020(9)
  B9'  .0252(14)  .0215(13)  .0249(13)  -.0027(11)  .0074(11)  -.0001(11)
  B10'  .0289(15)  .0260(15)  .0275(14)  -.0052(12)  .0112(12)  -.0044(12)
  B11'  .0242(14)  .0275(14)  .0207(13)  -.0035(11)  .0083(11)  -.0009(11)
  C71'  .0206(11)  .0258(12)  .0139(10)  -.0024(10)  .0047(9)  .0024(9)
  C72'  .0270(13)  .0281(13)  .0261(12)  -.0004(10)  .0078(10)  -.0004(10)
  C73'  .0402(15)  .0284(14)  .0355(14)  -.0095(12)  .0128(12)  -.0048(11)
  C74'  .0316(14)  .0458(16)  .0273(13)  -.0186(12)  .0079(11)  -.0087(12)
  C75'  .0192(12)  .0482(16)  .0275(13)  -.0046(11)  .0016(10)  .0012(12)
  C76'  .0230(12)  .0302(13)  .0250(12)  -.0005(10)  .0035(10)  .0039(10)
  C81'  .0236(12)  .0274(12)  .0205(11)  -.0074(10)  .0070(9)  .0016(10)
  C82'  .0334(14)  .0375(15)  .0281(13)  -.0040(12)  .0106(11)  -.0023(11)
  C83'  .0569(19)  .0501(18)  .0294(14)  -.0185(15)  .0213(14)  -.0136(13)
  C84'  .0453(17)  .0602(19)  .0209(13)  -.0250(15)  .0027(12)  .0006(13)
  C85'  .0320(14)  .0567(19)  .0277(14)  -.0092(13)  -.0012(11)  .0121(13)
  C86'  .0299(13)  .0384(14)  .0244(12)  .0001(11)  .0044(10)  .0062(11)
  S9'  .0403(4)  .0243(3)  .0306(3)  -.0015(3)  .0153(3)  .0034(3)
  C91'  .100(3)  .0453(19)  .063(2)  .0408(19)  .046(2)  .0247(16)
  C92'  .083(3)  .052(2)  .0485(18)  -.0427(19)  .0142(17)  .0028(15)
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
  B1 B2 . 1.750(4) ?
  B1 B3 . 1.774(4) ?
  B1 B4 . 1.778(4) ?
  B1 B5 . 1.782(4) ?
  B1 B6 . 1.810(4) ?
  B1 H1 . 1.05(3) ?
  B2 B3 . 1.754(4) ?
  B2 B6 . 1.771(4) ?
  B2 C7 . 1.702(3) ?
  B2 B11 . 1.801(4) ?
  B2 H2 . 1.16(3) ?
  B3 B4 . 1.773(4) ?
  B3 C7 . 1.719(3) ?
  B3 C8 . 1.742(3) ?
  B3 H3 . 1.04(3) ?
  B4 B5 . 1.764(4) ?
  B4 C8 . 1.749(3) ?
  B4 B9 . 1.763(4) ?
  B4 H4 . 1.11(3) ?
  B5 B6 . 1.802(4) ?
  B5 B9 . 1.753(3) ?
  B5 B10 . 1.804(4) ?
  B5 H5 . 1.10(3) ?
  B6 B10 . 1.800(4) ?
  B6 B11 . 1.793(4) ?
  B6 H6 . 1.05(3) ?
  C7 C8 . 1.585(3) y
  C7 B11 . 1.654(3) y
  C7 C71 . 1.508(3) y
  C8 B9 . 1.612(3) y
  C8 C81 . 1.507(3) y
  B9 S9 . 1.889(3) y
  B9 B10 . 1.782(4) y
  B10 B11 . 1.862(4) y
  B10 H10 . 1.14(3) ?
  B10 H10A . 1.19(3) y
  B11 H10A . 1.35(3) y
  B11 H11 . 1.11(3) ?
  C71 C76 . 1.388(4) ?
  C71 C72 . 1.392(3) ?
  C72 C73 . 1.392(4) ?
  C72 H72 .  .9500 ?
  C73 C74 . 1.381(5) ?
  C73 H73 .  .9500 ?
  C74 C75 . 1.370(4) ?
  C74 H74 .  .9500 ?
  C75 C76 . 1.390(4) ?
  C75 H75 .  .9500 ?
  C76 H76 .  .9500 ?
  C81 C82 . 1.391(3) ?
  C81 C86 . 1.397(3) ?
  C82 C83 . 1.383(3) ?
  C82 H82 .  .9500 ?
  C83 C84 . 1.393(3) ?
  C83 H83 .  .9500 ?
  C84 C85 . 1.378(3) ?
  C84 H84 .  .9500 ?
  C85 C86 . 1.384(3) ?
  C85 H85 .  .9500 ?
  C86 H86 .  .9500 ?
  S9 C91 . 1.796(3) y
  S9 C92 . 1.792(3) y
  C91 H91A .  .9800 ?
  C91 H91B .  .9800 ?
  C91 H91C .  .9800 ?
  C92 H92A .  .9800 ?
  C92 H92B .  .9800 ?
  C92 H92C .  .9800 ?
  B1' B2' . 1.758(4) ?
  B1' B3' . 1.783(4) ?
  B1' B4' . 1.778(4) ?
  B1' B5' . 1.777(4) ?
  B1' B6' . 1.814(4) ?
  B1' H1' . 1.07(3) ?
  B2' B3' . 1.760(4) ?
  B2' B6' . 1.776(4) ?
  B2' C7' . 1.712(3) ?
  B2' B11' . 1.806(4) ?
  B2' H2' . 1.11(3) ?
  B3' B4' . 1.773(4) ?
  B3' C7' . 1.715(3) ?
  B3' C8' . 1.740(3) ?
  B3' H3' . 1.08(2) ?
  B4' B5' . 1.771(4) ?
  B4' C8' . 1.743(3) ?
  B4' B9' . 1.760(4) ?
  B4' H4' . 1.10(2) ?
  B5' B6' . 1.803(4) ?
  B5' B9' . 1.748(4) ?
  B5' B10' . 1.801(4) ?
  B5' H5' . 1.09(3) ?
  B6' B10' . 1.789(4) ?
  B6' B11' . 1.779(4) ?
  B6' H6' . 1.11(3) ?
  C7' C8' . 1.585(3) y
  C7' B11' . 1.651(3) y
  C7' C71' . 1.507(3) y
  C8' B9' . 1.617(3) y
  C8' C81' . 1.509(3) y
  B9' S9' . 1.888(3) y
  B9' B10' . 1.778(4) y
  B10' B11' . 1.863(4) y
  B10' H10' . 1.10(3) ?
  B10' H10B . 1.17(3) y
  B11' H10B . 1.30(3) y
  B11' H11' . 1.04(2) ?
  C71' C72' . 1.396(3) ?
  C71' C76' . 1.396(3) ?
  C72' C73' . 1.388(3) ?
  C72' H72' .  .9500 ?
  C73' C74' . 1.382(4) ?
  C73' H73' .  .9500 ?
  C74' C75' . 1.389(4) ?
  C74' H74' .  .9500 ?
  C75' C76' . 1.379(3) ?
  C75' H75' .  .9500 ?
  C76' H76' .  .9500 ?
  C81' C82' . 1.383(3) ?
  C81' C86' . 1.396(3) ?
  C82' C83' . 1.398(4) ?
  C82' H82' .  .9500 ?
  C83' C84' . 1.380(4) ?
  C83' H83' .  .9500 ?
  C84' C85' . 1.377(4) ?
  C84' H84' .  .9500 ?
  C85' C86' . 1.387(3) ?
  C85' H85' .  .9500 ?
  C86' H86' .  .9500 ?
  S9' C91' . 1.804(3) y
  S9' C92' . 1.797(3) y
  C91' H91D .  .9800 ?
  C91' H91E .  .9800 ?
  C91' H91F .  .9800 ?
  C92' H92D .  .9800 ?
  C92' H92E .  .9800 ?
  C92' H92F .  .9800 ?