#------------------------------------------------------------------------------
#$Date: 2008-01-13 23:15:36 +0100 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008411.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_2008411
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_publ_section_title
;
2,4-Bis(triphenylphosphino)-closo-decaborane--dichloromethane (1/1)
;
loop_
_publ_author_name
  'Yao, Hai-Jun'
  'Hu, Chun-Hua'
  'Dou, Jian-Min'
  'Jin, Ruo-Shui'
  'Zheng, Pei-Ju'
_chemical_formula_moiety  'C37 H40 B10 Cl2 P2'
_chemical_formula_sum  'C37 H40 B10 Cl2 P2'
_chemical_formula_iupac  'C36 H38 B10 P2, C H2 Cl2'
_chemical_formula_weight  725.63
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  10.077(4)
_cell_length_b  13.231(3)
_cell_length_c  17.167(4)
_cell_angle_alpha  98.14(2)
_cell_angle_beta  106.12(3)
_cell_angle_gamma  111.12(3)
_cell_volume  1975.2(10)
_cell_formula_units_Z  2
_cell_measurement_temperature  294(2)
_exptl_crystal_density_diffrn  1.220
_diffrn_ambient_temperature  294(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
  P1 0.13924(11) 0.58694(9) 0.35576(6) 0.0384(3) Uani d . 1 . . P
  P2 0.12774(11) 0.82456(8) 0.08436(6) 0.0355(3) Uani d . 1 . . P
  C11 0.1768(5) 0.4684(3) 0.3781(2) 0.0448(10) Uani d . 1 . . C
  C12 0.3202(5) 0.4725(4) 0.3882(3) 0.0561(11) Uani d . 1 . . C
  H12 0.3916 0.5312 0.3776 0.067 Uiso calc R 1 . . H
  C13 0.3557(7) 0.3873(5) 0.4145(3) 0.0706(14) Uani d . 1 . . C
  H13 0.4517 0.3893 0.4218 0.085 Uiso calc R 1 . . H
  C14 0.2494(8) 0.3005(5) 0.4298(3) 0.0770(17) Uani d . 1 . . C
  H14 0.2745 0.2447 0.4481 0.092 Uiso calc R 1 . . H
  C15 0.1072(7) 0.2953(4) 0.4184(3) 0.0723(15) Uani d . 1 . . C
  H15 0.0355 0.2355 0.4278 0.087 Uiso calc R 1 . . H
  C16 0.0702(6) 0.3797(4) 0.3927(3) 0.0560(11) Uani d . 1 . . C
  H16 -0.0263 0.3766 0.3852 0.067 Uiso calc R 1 . . H
  C21 0.2242(4) 0.6917(3) 0.4561(3) 0.0440(9) Uani d . 1 . . C
  C22 0.2676(5) 0.6652(4) 0.5314(3) 0.0520(11) Uani d . 1 . . C
  H22 0.2538 0.5917 0.5310 0.062 Uiso calc R 1 . . H
  C23 0.3315(6) 0.7471(5) 0.6078(3) 0.0688(14) Uani d . 1 . . C
  H23 0.3581 0.7279 0.6581 0.083 Uiso calc R 1 . . H
  C24 0.3552(7) 0.8553(5) 0.6088(3) 0.0798(16) Uani d . 1 . . C
  H24 0.4019 0.9109 0.6596 0.096 Uiso calc R 1 . . H
  C25 0.3096(8) 0.8820(5) 0.5341(4) 0.092(2) Uani d . 1 . . C
  H25 0.3228 0.9556 0.5352 0.110 Uiso calc R 1 . . H
  C26 0.2453(7) 0.8023(4) 0.4584(3) 0.0721(15) Uani d . 1 . . C
  H26 0.2156 0.8219 0.4086 0.087 Uiso calc R 1 . . H
  C31 -0.0640(4) 0.5409(3) 0.3234(2) 0.0417(9) Uani d . 1 . . C
  C32 -0.1301(5) 0.5871(4) 0.3701(3) 0.0574(12) Uani d . 1 . . C
  H32 -0.0699 0.6393 0.4221 0.069 Uiso calc R 1 . . H
  C33 -0.2853(6) 0.5559(5) 0.3397(4) 0.0716(15) Uani d . 1 . . C
  H33 -0.3289 0.5868 0.3719 0.086 Uiso calc R 1 . . H
  C34 -0.3744(6) 0.4812(5) 0.2639(4) 0.0743(16) Uani d . 1 . . C
  H34 -0.4782 0.4629 0.2433 0.089 Uiso calc R 1 . . H
  C35 -0.3115(6) 0.4323(5) 0.2172(3) 0.0712(15) Uani d . 1 . . C
  H35 -0.3735 0.3787 0.1660 0.085 Uiso calc R 1 . . H
  C36 -0.1544(5) 0.4630(4) 0.2465(3) 0.0592(12) Uani d . 1 . . C
  H36 -0.1114 0.4312 0.2145 0.071 Uiso calc R 1 . . H
  C41 -0.0769(4) 0.7691(3) 0.0537(2) 0.0388(9) Uani d . 1 . . C
  C42 -0.1648(5) 0.6586(4) 0.0045(3) 0.0488(10) Uani d . 1 . . C
  H42 -0.1191 0.6165 -0.0159 0.059 Uiso calc R 1 . . H
  C43 -0.3214(5) 0.6116(4) -0.0141(3) 0.0597(12) Uani d . 1 . . C
  H43 -0.3807 0.5381 -0.0476 0.072 Uiso calc R 1 . . H
  C44 -0.3886(5) 0.6733(4) 0.0168(3) 0.0620(13) Uani d . 1 . . C
  H44 -0.4932 0.6412 0.0048 0.074 Uiso calc R 1 . . H
  C45 -0.3032(5) 0.7809(4) 0.0649(3) 0.0584(12) Uani d . 1 . . C
  H45 -0.3497 0.8219 0.0859 0.070 Uiso calc R 1 . . H
  C46 -0.1473(5) 0.8306(4) 0.0832(3) 0.0484(10) Uani d . 1 . . C
  H46 -0.0902 0.9050 0.1152 0.058 Uiso calc R 1 . . H
  C51 0.2012(4) 0.9723(3) 0.1378(2) 0.0392(9) Uani d . 1 . . C
  C52 0.2100(5) 1.0018(4) 0.2205(3) 0.0535(11) Uani d . 1 . . C
  H52 0.1834 0.9467 0.2484 0.064 Uiso calc R 1 . . H
  C53 0.2581(6) 1.1128(4) 0.2608(3) 0.0652(13) Uani d . 1 . . C
  H53 0.2619 1.1323 0.3158 0.078 Uiso calc R 1 . . H
  C54 0.3005(6) 1.1951(4) 0.2209(3) 0.0631(13) Uani d . 1 . . C
  H54 0.3337 1.2701 0.2488 0.076 Uiso calc R 1 . . H
  C55 0.2938(5) 1.1663(4) 0.1397(3) 0.0587(12) Uani d . 1 . . C
  H55 0.3224 1.2220 0.1124 0.070 Uiso calc R 1 . . H
  C56 0.2449(5) 1.0556(3) 0.0982(3) 0.0483(10) Uani d . 1 . . C
  H56 0.2413 1.0368 0.0431 0.058 Uiso calc R 1 . . H
  C61 0.1732(5) 0.8210(3) -0.0101(3) 0.0435(9) Uani d . 1 . . C
  C62 0.0686(6) 0.8083(5) -0.0869(3) 0.0661(14) Uani d . 1 . . C
  H62 -0.0309 0.7949 -0.0919 0.079 Uiso calc R 1 . . H
  C63 0.1121(7) 0.8155(5) -0.1566(3) 0.0824(17) Uani d . 1 . . C
  H63 0.0415 0.8070 -0.2081 0.099 Uiso calc R 1 . . H
  C64 0.2578(7) 0.8351(5) -0.1500(4) 0.0839(18) Uani d . 1 . . C
  H64 0.2866 0.8399 -0.1968 0.101 Uiso calc R 1 . . H
  C65 0.3602(6) 0.8474(5) -0.0749(4) 0.0794(16) Uani d . 1 . . C
  H65 0.4597 0.8613 -0.0704 0.095 Uiso calc R 1 . . H
  C66 0.3189(5) 0.8396(4) -0.0051(3) 0.0639(13) Uani d . 1 . . C
  H66 0.3903 0.8469 0.0457 0.077 Uiso calc R 1 . . H
  B1 0.1114(5) 0.7140(4) 0.2250(3) 0.0387(10) Uani d . 1 . . B
  B2 0.2082(5) 0.6447(4) 0.2705(3) 0.0401(10) Uani d . 1 . . B
  B3 0.1050(5) 0.6012(4) 0.1586(3) 0.0412(10) Uani d . 1 . . B
  B4 0.2031(5) 0.7455(4) 0.1572(3) 0.0378(10) Uani d . 1 . . B
  B5 0.3062(5) 0.7899(4) 0.2704(3) 0.0429(11) Uani d . 1 . . B
  B6 0.4049(5) 0.6986(4) 0.2807(3) 0.0470(11) Uani d . 1 . . B
  B7 0.2635(6) 0.5663(4) 0.2008(3) 0.0456(11) Uani d . 1 . . B
  B8 0.2608(6) 0.6393(4) 0.1191(3) 0.0458(11) Uani d . 1 . . B
  B9 0.4015(5) 0.7730(4) 0.1980(3) 0.0472(12) Uani d . 1 . . B
  B10 0.4259(6) 0.6518(5) 0.1891(3) 0.0522(13) Uani d . 1 . . B
  H1 0.021(4) 0.737(3) 0.237(2) 0.035(9) Uiso d . 1 . . H
  H3 -0.011(4) 0.531(3) 0.117(2) 0.027(8) Uiso d . 1 . . H
  H5 0.353(4) 0.870(3) 0.316(2) 0.023(8) Uiso d . 1 . . H
  H6 0.494(4) 0.720(3) 0.348(2) 0.047(11) Uiso d . 1 . . H
  H7 0.240(4) 0.476(3) 0.199(2) 0.044(10) Uiso d . 1 . . H
  H8 0.233(5) 0.612(3) 0.049(3) 0.057(12) Uiso d . 1 . . H
  H9 0.490(5) 0.854(3) 0.196(3) 0.055(12) Uiso d . 1 . . H
  H10 0.520(4) 0.631(3) 0.179(2) 0.045(11) Uiso d . 1 . . H
  C1S -0.1832(8) 0.8670(6) 0.3146(5) 0.114(2) Uani d . 1 . . C
  H1S1 -0.1548 0.8170 0.2827 0.137 Uiso calc R 1 . . H
  H1S2 -0.2932 0.8329 0.2975 0.137 Uiso calc R 1 . . H
  Cl1 -0.1295(3) 0.99066(19) 0.28864(18) 0.1598(11) Uani d . 1 . . Cl
  Cl2 -0.1076(5) 0.8767(3) 0.41817(19) 0.2298(19) 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
  P1 0.0366(6) 0.0461(6) 0.0378(6) 0.0197(5) 0.0158(4) 0.0154(5)
  P2 0.0339(5) 0.0414(6) 0.0383(5) 0.0180(4) 0.0179(4) 0.0155(4)
  C11 0.051(2) 0.053(3) 0.037(2) 0.028(2) 0.0176(19) 0.0118(19)
  C12 0.058(3) 0.067(3) 0.057(3) 0.039(2) 0.022(2) 0.022(2)
  C13 0.084(4) 0.090(4) 0.060(3) 0.061(3) 0.026(3) 0.022(3)
  C14 0.134(6) 0.063(3) 0.059(3) 0.064(4) 0.038(3) 0.025(3)
  C15 0.107(5) 0.052(3) 0.069(3) 0.035(3) 0.040(3) 0.027(3)
  C16 0.064(3) 0.057(3) 0.058(3) 0.027(2) 0.029(2) 0.025(2)
  C21 0.040(2) 0.049(2) 0.042(2) 0.0155(19) 0.0186(18) 0.0117(19)
  C22 0.051(3) 0.061(3) 0.043(2) 0.025(2) 0.012(2) 0.017(2)
  C23 0.068(3) 0.089(4) 0.039(3) 0.032(3) 0.011(2) 0.010(3)
  C24 0.082(4) 0.080(4) 0.052(3) 0.022(3) 0.016(3) -0.008(3)
  C25 0.141(6) 0.057(3) 0.071(4) 0.035(4) 0.043(4) 0.009(3)
  C26 0.107(4) 0.061(3) 0.052(3) 0.037(3) 0.033(3) 0.012(2)
  C31 0.039(2) 0.051(2) 0.042(2) 0.0209(19) 0.0164(18) 0.0259(19)
  C32 0.048(3) 0.067(3) 0.066(3) 0.030(2) 0.024(2) 0.019(2)
  C33 0.049(3) 0.071(3) 0.108(5) 0.034(3) 0.035(3) 0.026(3)
  C34 0.042(3) 0.068(3) 0.117(5) 0.021(3) 0.024(3) 0.053(4)
  C35 0.048(3) 0.075(4) 0.067(3) 0.009(3) 0.006(3) 0.024(3)
  C36 0.043(3) 0.068(3) 0.058(3) 0.011(2) 0.019(2) 0.018(2)
  C41 0.039(2) 0.046(2) 0.039(2) 0.0199(18) 0.0176(17) 0.0201(18)
  C42 0.048(2) 0.048(2) 0.052(3) 0.021(2) 0.018(2) 0.017(2)
  C43 0.051(3) 0.051(3) 0.067(3) 0.010(2) 0.015(2) 0.026(2)
  C44 0.036(2) 0.077(3) 0.066(3) 0.010(2) 0.019(2) 0.035(3)
  C45 0.044(3) 0.086(4) 0.061(3) 0.034(3) 0.030(2) 0.025(3)
  C46 0.044(2) 0.058(3) 0.047(2) 0.024(2) 0.020(2) 0.013(2)
  C51 0.034(2) 0.043(2) 0.044(2) 0.0175(17) 0.0170(17) 0.0138(18)
  C52 0.067(3) 0.050(3) 0.054(3) 0.030(2) 0.026(2) 0.018(2)
  C53 0.088(4) 0.050(3) 0.054(3) 0.028(3) 0.025(3) 0.008(2)
  C54 0.069(3) 0.040(2) 0.070(3) 0.019(2) 0.020(3) 0.006(2)
  C55 0.062(3) 0.046(3) 0.075(3) 0.023(2) 0.031(3) 0.025(2)
  C56 0.051(2) 0.047(2) 0.056(3) 0.023(2) 0.025(2) 0.025(2)
  C61 0.047(2) 0.053(2) 0.045(2) 0.026(2) 0.0257(19) 0.0208(19)
  C62 0.058(3) 0.104(4) 0.047(3) 0.039(3) 0.024(2) 0.030(3)
  C63 0.094(4) 0.131(5) 0.040(3) 0.054(4) 0.036(3) 0.035(3)
  C64 0.101(5) 0.119(5) 0.068(4) 0.051(4) 0.067(4) 0.043(3)
  C65 0.068(3) 0.116(5) 0.081(4) 0.042(3) 0.053(3) 0.039(4)
  C66 0.054(3) 0.093(4) 0.063(3) 0.037(3) 0.036(2) 0.030(3)
  B1 0.044(3) 0.041(2) 0.042(3) 0.022(2) 0.023(2) 0.018(2)
  B2 0.037(2) 0.049(3) 0.041(2) 0.020(2) 0.019(2) 0.017(2)
  B3 0.044(3) 0.044(3) 0.040(2) 0.020(2) 0.016(2) 0.014(2)
  B4 0.039(2) 0.036(2) 0.042(2) 0.0172(19) 0.017(2) 0.015(2)
  B5 0.045(3) 0.042(3) 0.039(3) 0.015(2) 0.016(2) 0.013(2)
  B6 0.041(3) 0.056(3) 0.049(3) 0.023(2) 0.016(2) 0.021(2)
  B7 0.054(3) 0.047(3) 0.043(3) 0.024(2) 0.021(2) 0.018(2)
  B8 0.053(3) 0.052(3) 0.043(3) 0.026(2) 0.024(2) 0.020(2)
  B9 0.039(3) 0.055(3) 0.054(3) 0.021(2) 0.020(2) 0.027(2)
  B10 0.056(3) 0.072(4) 0.054(3) 0.041(3) 0.031(3) 0.030(3)
  C1S 0.100(5) 0.099(5) 0.103(5) 0.020(4) 0.013(4) 0.014(4)
  Cl1 0.196(3) 0.1001(15) 0.182(2) 0.0246(15) 0.117(2) 0.0364(15)
  Cl2 0.293(4) 0.167(3) 0.142(2) 0.107(3) -0.050(2) 0.019(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
  P1 C31 . 1.802(4) ?
  P1 C11 . 1.808(4) ?
  P1 C21 . 1.809(4) ?
  P1 B2 . 1.927(4) ?
  P2 C61 . 1.803(4) ?
  P2 C41 . 1.807(4) ?
  P2 C51 . 1.812(4) ?
  P2 B4 . 1.910(4) ?
  C11 C16 . 1.384(6) ?
  C11 C12 . 1.386(6) ?
  C12 C13 . 1.396(6) ?
  C12 H12 . 0.9300 ?
  C13 C14 . 1.375(8) ?
  C13 H13 . 0.9300 ?
  C14 C15 . 1.365(8) ?
  C14 H14 . 0.9300 ?
  C15 C16 . 1.389(6) ?
  C15 H15 . 0.9300 ?
  C16 H16 . 0.9300 ?
  C21 C22 . 1.382(6) ?
  C21 C26 . 1.395(6) ?
  C22 C23 . 1.390(6) ?
  C22 H22 . 0.9300 ?
  C23 C24 . 1.361(8) ?
  C23 H23 . 0.9300 ?
  C24 C25 . 1.377(8) ?
  C24 H24 . 0.9300 ?
  C25 C26 . 1.368(7) ?
  C25 H25 . 0.9300 ?
  C26 H26 . 0.9300 ?
  C31 C36 . 1.380(6) ?
  C31 C32 . 1.382(6) ?
  C32 C33 . 1.382(6) ?
  C32 H32 . 0.9300 ?
  C33 C34 . 1.350(8) ?
  C33 H33 . 0.9300 ?
  C34 C35 . 1.378(8) ?
  C34 H34 . 0.9300 ?
  C35 C36 . 1.400(7) ?
  C35 H35 . 0.9300 ?
  C36 H36 . 0.9300 ?
  C41 C46 . 1.386(5) ?
  C41 C42 . 1.392(6) ?
  C42 C43 . 1.391(6) ?
  C42 H42 . 0.9300 ?
  C43 C44 . 1.373(7) ?
  C43 H43 . 0.9300 ?
  C44 C45 . 1.356(7) ?
  C44 H44 . 0.9300 ?
  C45 C46 . 1.386(6) ?
  C45 H45 . 0.9300 ?
  C46 H46 . 0.9300 ?
  C51 C56 . 1.379(5) ?
  C51 C52 . 1.386(6) ?
  C52 C53 . 1.372(6) ?
  C52 H52 . 0.9300 ?
  C53 C54 . 1.370(7) ?
  C53 H53 . 0.9300 ?
  C54 C55 . 1.368(7) ?
  C54 H54 . 0.9300 ?
  C55 C56 . 1.372(6) ?
  C55 H55 . 0.9300 ?
  C56 H56 . 0.9300 ?
  C61 C66 . 1.374(6) ?
  C61 C62 . 1.384(6) ?
  C62 C63 . 1.387(6) ?
  C62 H62 . 0.9300 ?
  C63 C64 . 1.364(8) ?
  C63 H63 . 0.9300 ?
  C64 C65 . 1.354(8) ?
  C64 H64 . 0.9300 ?
  C65 C66 . 1.378(7) ?
  C65 H65 . 0.9300 ?
  C66 H66 . 0.9300 ?
  B1 B2 . 1.681(6) ?
  B1 B4 . 1.686(6) ?
  B1 B3 . 1.714(6) ?
  B1 B5 . 1.726(7) ?
  B1 H1 . 1.12(4) ?
  B2 B6 . 1.795(6) ?
  B2 B3 . 1.802(6) ?
  B2 B7 . 1.803(7) ?
  B2 B5 . 1.816(6) ?
  B3 B7 . 1.808(7) ?
  B3 B8 . 1.815(7) ?
  B3 B4 . 1.814(6) ?
  B3 H3 . 1.14(3) ?
  B4 B9 . 1.801(6) ?
  B4 B8 . 1.811(6) ?
  B4 B5 . 1.822(6) ?
  B5 B9 . 1.805(7) ?
  B5 B6 . 1.819(7) ?
  B5 H5 . 1.07(3) ?
  B6 B10 . 1.703(7) ?
  B6 B9 . 1.838(7) ?
  B6 B7 . 1.848(7) ?
  B6 H6 . 1.17(4) ?
  B7 B10 . 1.706(7) ?
  B7 B8 . 1.811(7) ?
  B7 H7 . 1.12(4) ?
  B8 B10 . 1.696(7) ?
  B8 B9 . 1.850(7) ?
  B8 H8 . 1.13(4) ?
  B9 B10 . 1.700(7) ?
  B9 H9 . 1.13(4) ?
  B10 H10 . 1.12(4) ?
  C1S Cl1 . 1.694(7) ?
  C1S Cl2 . 1.694(8) ?
  C1S H1S1 . 0.9700 ?
  C1S H1S2 . 0.9700 ?