#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2007792.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_2007792
_journal_name_full  'Acta Crystallographica'
_journal_year  1998
_journal_volume  C54
_journal_page_first  1703
_journal_page_last  1705
_publ_section_title
;
2,4-Cl~2~-6,9-exo,endo-(PMe~2~Ph)~2~-arachno-B~10~H~10~
;
loop_
_publ_author_name
  'D\"orfler, Udo'
  'McGrath, Thomas D.'
  'Cooke, Paul A.'
  'Kennedy, John D.'
  'Thornton-Pett, Mark'
_chemical_formula_moiety  'C16 H32 B10 Cl2 P2'
_chemical_formula_sum  'C16 H32 B10 Cl2 P2'
_chemical_formula_weight  465.36
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
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  9.7987(8)
_cell_length_b  19.1424(14)
_cell_length_c  13.3366(11)
_cell_angle_alpha  90.00
_cell_angle_beta  98.816(7)
_cell_angle_gamma  90.00
_cell_volume  2472.0(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  160(2)
_exptl_crystal_density_diffrn  1.250
_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 -0.0929(2) 0.19589(11) 0.54616(17) 0.0225(4) Uani d . 1 . . B
  H1 -0.181(2) 0.1985(12) 0.4632(17) 0.036(6) Uiso d . 1 . . H
  B2 0.0860(2) 0.19910(11) 0.54501(17) 0.0220(5) Uani d . 1 . . B
  B3 0.0124(2) 0.26978(11) 0.60165(17) 0.0233(5) Uani d . 1 . . B
  H3 0.002(2) 0.3245(12) 0.5622(16) 0.028(6) Uiso d . 1 . . H
  B4 -0.1153(2) 0.23277(12) 0.66345(17) 0.0228(5) Uani d . 1 . . B
  B5 0.0079(2) 0.11873(11) 0.56723(17) 0.0206(4) Uani d . 1 . . B
  H510 -0.0261(19) 0.0994(10) 0.6540(15) 0.017(5) Uiso d . 1 . . H
  H5 -0.010(2) 0.0757(11) 0.5117(16) 0.023(5) Uiso d . 1 . . H
  B6 0.1869(2) 0.14306(11) 0.62863(17) 0.0205(4) Uani d . 1 . . B
  H6 0.182(2) 0.1199(11) 0.7026(16) 0.026(5) Uiso d . 1 . . H
  B7 0.1773(2) 0.23730(11) 0.65602(17) 0.0227(5) Uani d . 1 . . B
  H7 0.266(2) 0.2718(11) 0.6581(16) 0.025(5) Uiso d . 1 . . H
  H78 0.151(2) 0.2252(12) 0.7441(18) 0.037(6) Uiso d . 1 . . H
  B8 0.0409(2) 0.25981(11) 0.73634(17) 0.0238(5) Uani d . 1 . . B
  H8 0.052(2) 0.3081(11) 0.7801(16) 0.026(5) Uiso d . 1 . . H
  B9 -0.0628(2) 0.18383(12) 0.77417(17) 0.0231(5) Uani d . 1 . . B
  H9 -0.138(2) 0.1962(11) 0.8206(17) 0.030(6) Uiso d . 1 . . H
  B10 -0.1270(2) 0.14132(11) 0.64799(17) 0.0212(4) Uani d . 1 . . B
  H10 -0.221(2) 0.1122(11) 0.6387(16) 0.027(6) Uiso d . 1 . . H
  P1 0.34518(5) 0.10145(3) 0.58326(4) 0.02271(14) Uani d D 1 . . P
  C111 0.45292(18) 0.06686(10) 0.69466(15) 0.0235(4) Uani d D 1 . . C
  C112 0.4780(2) -0.00440(11) 0.71003(17) 0.0288(4) Uani d D 1 . . C
  H112 0.4430 -0.0369 0.6586 0.035 Uiso calc R 1 . . H
  C113 0.5539(2) -0.02802(12) 0.80025(18) 0.0357(5) Uani d D 1 . . C
  H113 0.5718 -0.0765 0.8101 0.043 Uiso calc R 1 . . H
  C114 0.6034(2) 0.01917(12) 0.87564(18) 0.0372(5) Uani d D 1 . . C
  H114 0.6531 0.0028 0.9380 0.045 Uiso calc R 1 . . H
  C115 0.5809(2) 0.09037(12) 0.86068(17) 0.0351(5) Uani d D 1 . . C
  H115 0.6160 0.1227 0.9123 0.042 Uiso calc R 1 . . H
  C116 0.5071(2) 0.11394(11) 0.77035(16) 0.0290(5) Uani d D 1 . . C
  H116 0.4931 0.1626 0.7597 0.035 Uiso calc R 1 . . H
  C11 0.4600(2) 0.15630(13) 0.52394(18) 0.0370(5) Uani d . 1 . . C
  H11A 0.5441 0.1302 0.5170 0.055 Uiso calc R 1 . . H
  H11B 0.4844 0.1978 0.5660 0.055 Uiso calc R 1 . . H
  H11C 0.4140 0.1707 0.4567 0.055 Uiso calc R 1 . . H
  C12 0.2947(2) 0.02960(12) 0.49833(17) 0.0340(5) Uani d . 1 . . C
  H12A 0.3771 0.0085 0.4775 0.051 Uiso calc R 1 . . H
  H12B 0.2335 0.0467 0.4383 0.051 Uiso calc R 1 . . H
  H12C 0.2459 -0.0055 0.5330 0.051 Uiso calc R 1 . . H
  P2 0.04996(5) 0.12137(2) 0.86481(4) 0.02024(13) Uani d D 1 . . P
  C211 0.06117(19) 0.03166(9) 0.82413(14) 0.0209(4) Uani d D 1 . . C
  C212 0.18613(19) -0.00397(10) 0.82945(15) 0.0253(4) Uani d D 1 . . C
  H212 0.2703 0.0189 0.8552 0.030 Uiso calc R 1 . . H
  C213 0.1877(2) -0.07297(11) 0.79702(16) 0.0307(5) Uani d D 1 . . C
  H213 0.2729 -0.0974 0.8015 0.037 Uiso calc R 1 . . H
  C214 0.0655(2) -0.10622(11) 0.75824(17) 0.0322(5) Uani d D 1 . . C
  H214 0.0672 -0.1531 0.7351 0.039 Uiso calc R 1 . . H
  C215 -0.0589(2) -0.07131(10) 0.75305(15) 0.0288(5) Uani d D 1 . . C
  H215 -0.1426 -0.0944 0.7268 0.035 Uiso calc R 1 . . H
  C216 -0.06178(19) -0.00289(10) 0.78607(14) 0.0236(4) Uani d D 1 . . C
  H216 -0.1476 0.0208 0.7829 0.028 Uiso calc R 1 . . H
  C21 -0.0366(2) 0.11559(11) 0.97471(16) 0.0300(5) Uani d . 1 . . C
  H21A 0.0161 0.0849 1.0254 0.045 Uiso calc R 1 . . H
  H21B -0.1295 0.0965 0.9546 0.045 Uiso calc R 1 . . H
  H21C -0.0432 0.1623 1.0038 0.045 Uiso calc R 1 . . H
  C22 0.2218(2) 0.14911(11) 0.91694(15) 0.0273(4) Uani d . 1 . . C
  H22A 0.2610 0.1167 0.9706 0.041 Uiso calc R 1 . . H
  H22B 0.2183 0.1962 0.9453 0.041 Uiso calc R 1 . . H
  H22C 0.2799 0.1495 0.8633 0.041 Uiso calc R 1 . . H
  Cl2 0.14694(5) 0.21404(2) 0.42429(4) 0.02699(14) Uani d . 1 . . Cl
  Cl4 -0.27225(5) 0.28295(3) 0.67042(4) 0.03171(14) Uani d . 1 . . Cl
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 0.0244(11) 0.0185(11) 0.0250(11) 0.0028(9) 0.0053(9) -0.0001(9)
  B2 0.0268(11) 0.0166(10) 0.0237(11) 0.0006(9) 0.0070(9) 0.0001(9)
  B3 0.0308(11) 0.0156(10) 0.0245(12) 0.0031(9) 0.0071(9) 0.0007(9)
  B4 0.0262(11) 0.0195(11) 0.0236(12) 0.0068(9) 0.0068(9) 0.0011(9)
  B5 0.0213(10) 0.0182(11) 0.0230(11) 0.0022(8) 0.0057(8) -0.0005(9)
  B6 0.0206(10) 0.0161(10) 0.0255(12) -0.0005(8) 0.0054(8) -0.0011(9)
  B7 0.0282(11) 0.0160(11) 0.0244(12) -0.0024(9) 0.0054(9) -0.0014(9)
  B8 0.0328(12) 0.0168(11) 0.0229(12) 0.0022(9) 0.0077(9) -0.0014(9)
  B9 0.0283(11) 0.0191(11) 0.0234(11) 0.0043(9) 0.0087(9) 0.0008(9)
  B10 0.0204(10) 0.0191(11) 0.0246(11) 0.0018(8) 0.0055(8) 0.0007(9)
  P1 0.0203(2) 0.0226(3) 0.0265(3) 0.00127(18) 0.0073(2) -0.00043(19)
  C111 0.0180(9) 0.0243(10) 0.0299(11) 0.0008(7) 0.0087(8) 0.0003(8)
  C112 0.0244(10) 0.0255(11) 0.0375(12) 0.0009(8) 0.0082(9) -0.0006(9)
  C113 0.0307(11) 0.0291(12) 0.0483(14) 0.0058(9) 0.0092(10) 0.0108(10)
  C114 0.0286(11) 0.0451(14) 0.0367(13) 0.0046(10) 0.0014(9) 0.0076(11)
  C115 0.0274(11) 0.0396(13) 0.0369(13) 0.0013(9) 0.0006(9) -0.0048(10)
  C116 0.0243(10) 0.0252(11) 0.0375(12) 0.0018(8) 0.0044(9) -0.0007(9)
  C11 0.0262(10) 0.0445(14) 0.0421(13) -0.0006(9) 0.0112(9) 0.0122(11)
  C12 0.0295(11) 0.0365(12) 0.0358(12) 0.0072(9) 0.0047(9) -0.0117(10)
  P2 0.0240(2) 0.0166(3) 0.0205(3) -0.00021(18) 0.00466(19) 0.00019(18)
  C211 0.0263(9) 0.0171(9) 0.0194(9) 0.0002(8) 0.0040(7) 0.0031(7)
  C212 0.0249(10) 0.0206(10) 0.0305(11) -0.0003(8) 0.0048(8) 0.0034(8)
  C213 0.0316(11) 0.0212(11) 0.0404(13) 0.0043(8) 0.0086(9) 0.0028(9)
  C214 0.0458(13) 0.0166(10) 0.0337(12) -0.0006(9) 0.0049(10) 0.0016(8)
  C215 0.0354(11) 0.0218(10) 0.0276(11) -0.0069(8) -0.0002(9) 0.0040(8)
  C216 0.0259(9) 0.0204(10) 0.0239(10) -0.0015(8) 0.0024(8) 0.0045(8)
  C21 0.0367(11) 0.0296(11) 0.0250(11) 0.0015(9) 0.0087(9) 0.0021(9)
  C22 0.0308(10) 0.0232(10) 0.0267(11) -0.0021(8) 0.0010(8) -0.0018(8)
  Cl2 0.0340(3) 0.0254(3) 0.0235(3) 0.00065(19) 0.0106(2) 0.00256(18)
  Cl4 0.0348(3) 0.0301(3) 0.0321(3) 0.0154(2) 0.0108(2) 0.0032(2)
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 . 1.757(3) y
  B1 B4 . 1.760(3) y
  B1 B5 . 1.775(3) y
  B1 B10 . 1.785(3) y
  B1 B3 . 1.838(3) y
  B1 H1 . 1.30(2) ?
  B2 B6 . 1.742(3) y
  B2 B3 . 1.758(3) y
  B2 B5 . 1.764(3) y
  B2 B7 . 1.767(3) y
  B2 Cl2 . 1.823(2) y
  B3 B4 . 1.750(3) y
  B3 B7 . 1.779(3) y
  B3 B8 . 1.785(3) y
  B3 H3 . 1.17(2) ?
  B4 B9 . 1.758(3) y
  B4 B8 . 1.761(3) y
  B4 B10 . 1.764(3) y
  B4 Cl4 . 1.827(2) y
  B5 B6 . 1.878(3) y
  B5 B10 . 1.879(3) y
  B5 H510 . 1.306(19) ?
  B5 H5 . 1.10(2) ?
  B6 B7 . 1.846(3) y
  B6 P1 . 1.922(2) y
  B6 H6 . 1.09(2) ?
  B7 B8 . 1.886(3) y
  B7 H7 . 1.09(2) ?
  B7 H78 . 1.26(2) ?
  B8 B9 . 1.887(3) y
  B8 H78 . 1.25(2) ?
  B8 H8 . 1.09(2) ?
  B9 B10 . 1.888(3) y
  B9 P2 . 1.924(2) y
  B9 H9 . 1.06(2) ?
  B10 H510 . 1.266(19) ?
  B10 H10 . 1.06(2) ?
  P1 C12 . 1.802(2) ?
  P1 C11 . 1.808(2) ?
  P1 C111 . 1.811(2) ?
  C111 C112 . 1.396(3) ?
  C111 C116 . 1.396(3) ?
  C112 C113 . 1.390(3) ?
  C112 H112 . 0.9500 ?
  C113 C114 . 1.383(3) ?
  C113 H113 . 0.9500 ?
  C114 C115 . 1.390(3) ?
  C114 H114 . 0.9500 ?
  C115 C116 . 1.382(3) ?
  C115 H115 . 0.9500 ?
  C116 H116 . 0.9500 ?
  C11 H11A . 0.9800 ?
  C11 H11B . 0.9800 ?
  C11 H11C . 0.9800 ?
  C12 H12A . 0.9800 ?
  C12 H12B . 0.9800 ?
  C12 H12C . 0.9800 ?
  P2 C22 . 1.801(2) ?
  P2 C21 . 1.806(2) ?
  P2 C211 . 1.8093(19) ?
  C211 C212 . 1.394(3) ?
  C211 C216 . 1.400(3) ?
  C212 C213 . 1.391(3) ?
  C212 H212 . 0.9500 ?
  C213 C214 . 1.384(3) ?
  C213 H213 . 0.9500 ?
  C214 C215 . 1.383(3) ?
  C214 H214 . 0.9500 ?
  C215 C216 . 1.383(3) ?
  C215 H215 . 0.9500 ?
  C216 H216 . 0.9500 ?
  C21 H21A . 0.9800 ?
  C21 H21B . 0.9800 ?
  C21 H21C . 0.9800 ?
  C22 H22A . 0.9800 ?
  C22 H22B . 0.9800 ?
  C22 H22C . 0.9800 ?