#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200855.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_2200855
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2002
_journal_volume  58
_journal_page_first  m65
_journal_page_last  m67
_publ_section_title
;
Bis(triphenylstannyl)borate toluene solvate
;
loop_
_publ_author_name
  'Coles, Simon J.'
  'Hibbs, David E.'
  'Hursthouse, Michael B.'
  'Beckett, Michael A.'
  'Owen, Paul'
  'Varma, K. Sukumar'
_chemical_formula_moiety  'C36 H31 B O3 Sn2, C7 H8'
_chemical_formula_sum  'C43 H39 B O3 Sn2'
_chemical_formula_iupac  '[Sn3 (C6 H5)6 (B H O3)], C7 H8'
_chemical_formula_weight  851.93
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'C 2/c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z+1/2'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y, z-1/2'
  '-x+1/2, -y+1/2, -z'
  'x+1/2, -y+1/2, z-1/2'
_cell_length_a  18.344(3)
_cell_length_b  19.129(6)
_cell_length_c  22.252(5)
_cell_angle_alpha  90
_cell_angle_beta  100.50(3)
_cell_angle_gamma  90
_cell_volume  7678(3)
_cell_formula_units_Z  8
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  1.474
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_group
_atom_site_type_symbol
  Sn1  .356546(16)  .25210(2)  .410033(14)  .02550(11) Uani d . 1 . Sn
  Sn2  .624654(16)  .25104(2)  .402890(14)  .02675(11) Uani d . 1 . Sn
  O1  .45949(16)  .25354(18)  .39224(14)  .0292(7) Uani d . 1 . O
  O2  .54610(16)  .25078(18)  .32597(14)  .0278(7) Uani d . 1 . O
  O3  .41515(16)  .2539(2)  .28627(14)  .0329(8) Uani d . 1 . O
  H3  .4312  .2526  .2542  .049 Uiso calc R 1 . H
  B1  .4728(3)  .2535(3)  .3344(3)  .0257(12) Uani d . 1 . B
  C1  .3078(3)  .1549(3)  .3791(3)  .0272(14) Uani d . 1 . C
  C2  .3471(3)  .1077(3)  .3505(3)  .0429(16) Uani d . 1 . C
  H2  .3951  .1182  .3455  .051 Uiso calc R 1 . H
  C3  .3145(4)  .0437(3)  .3287(3)  .0523(18) Uani d . 1 . C
  H3A  .341  .012  .3094  .063 Uiso calc R 1 . H
  C4  .2423(4)  .0280(3)  .3362(3)  .061(2) Uani d . 1 . C
  H4  .2203  -.014  .3216  .073 Uiso calc R 1 . H
  C5  .2049(4)  .0742(3)  .3649(3)  .065(2) Uani d . 1 . C
  H5  .157  .0638  .3703  .078 Uiso calc R 1 . H
  C6  .2373(3)  .1373(3)  .3866(3)  .0518(18) Uani d . 1 . C
  H6  .2107  .1682  .4066  .062 Uiso calc R 1 . H
  C7  .2970(3)  .3410(3)  .3705(3)  .0282(15) Uani d . 1 . C
  C8  .2857(3)  .3984(3)  .4064(3)  .0440(16) Uani d . 1 . C
  H8  .3071  .3991  .4476  .053 Uiso calc R 1 . H
  C9  .2428(4)  .4545(3)  .3812(3)  .0553(19) Uani d . 1 . C
  H9  .2349  .492  .4059  .066 Uiso calc R 1 . H
  C10  .2120(4)  .4553(3)  .3206(3)  .056(2) Uani d . 1 . C
  H10  .1847  .4937  .3036  .067 Uiso calc R 1 . H
  C11  .2219(3)  .3977(3)  .2842(3)  .0454(16) Uani d . 1 . C
  H11  .1998  .397  .2431  .054 Uiso calc R 1 . H
  C12  .2644(3)  .3418(3)  .3094(3)  .0388(15) Uani d . 1 . C
  H12  .2713  .3039  .2848  .047 Uiso calc R 1 . H
  C13  .3853(2)  .2566(3)  .5074(2)  .0315(13) Uani d . 1 . C
  C14  .3632(3)  .2055(3)  .5435(3)  .0415(16) Uani d . 1 . C
  H14  .3315  .1702  .5258  .05 Uiso calc R 1 . H
  C15  .3880(3)  .2063(4)  .6064(3)  .0526(18) Uani d . 1 . C
  H15  .3729  .1713  .6304  .063 Uiso calc R 1 . H
  C16  .4338(3)  .2574(4)  .6332(3)  .0540(17) Uani d . 1 . C
  H16  .4497  .2573  .6753  .065 Uiso calc R 1 . H
  C17  .4572(4)  .3101(4)  .5978(3)  .0581(19) Uani d . 1 . C
  H17  .4884  .3455  .616  .07 Uiso calc R 1 . H
  C18  .4332(3)  .3090(3)  .5351(3)  .0436(16) Uani d . 1 . C
  H18  .4491  .3435  .5111  .052 Uiso calc R 1 . H
  C19  .6149(3)  .3453(3)  .4508(3)  .0298(15) Uani d . 1 . C
  C20  .6237(3)  .3473(3)  .5120(3)  .0426(16) Uani d . 1 . C
  H20  .6365  .3064  .534  .051 Uiso calc R 1 . H
  C21  .6143(3)  .4087(4)  .5442(3)  .0581(19) Uani d . 1 . C
  H21  .6226  .4081  .5866  .07 Uiso calc R 1 . H
  C22  .5935(4)  .4679(4)  .5141(4)  .060(2) Uani d . 1 . C
  H22  .5872  .5084  .5358  .072 Uiso calc R 1 . H
  C23  .5813(4)  .4694(3)  .4510(4)  .075(3) Uani d . 1 . C
  H23  .5662  .5105  .43  .09 Uiso calc R 1 . H
  C24  .5920(4)  .4081(3)  .4191(3)  .064(2) Uani d . 1 . C
  H24  .584  .4086  .3766  .077 Uiso calc R 1 . H
  C25  .6159(3)  .1597(3)  .4566(3)  .0316(16) Uani d . 1 . C
  C26  .5552(4)  .1492(3)  .4847(3)  .0533(18) Uani d . 1 . C
  H26  .5166  .1815  .4799  .064 Uiso calc R 1 . H
  C27  .5529(4)  .0893(4)  .5204(3)  .066(2) Uani d . 1 . C
  H27  .5114  .0813  .5381  .08 Uiso calc R 1 . H
  C28  .6094(4)  .0427(4)  .5300(3)  .065(2) Uani d . 1 . C
  H28  .6069  .0035  .5543  .078 Uiso calc R 1 . H
  C29  .6698(4)  .0536(3)  .5039(3)  .060(2) Uani d . 1 . C
  H29  .7089  .0219  .5105  .072 Uiso calc R 1 . H
  C30  .6739(3)  .1132(3)  .4664(3)  .0431(16) Uani d . 1 . C
  H30  .7154  .1206  .4486  .052 Uiso calc R 1 . H
  C31  .7215(2)  .2452(3)  .3624(2)  .0262(11) Uani d . 1 . C
  C32  .7799(3)  .2909(3)  .3758(3)  .0420(16) Uani d . 1 . C
  H32  .7769  .3281  .4022  .05 Uiso calc R 1 . H
  C33  .8436(3)  .2829(4)  .3504(3)  .0546(18) Uani d . 1 . C
  H33  .8834  .3133  .3611  .066 Uiso calc R 1 . H
  C34  .8473(3)  .2301(3)  .3098(3)  .057(2) Uani d . 1 . C
  H34  .8893  .2253  .2923  .069 Uiso calc R 1 . H
  C35  .7888(3)  .1833(3)  .2944(3)  .0496(17) Uani d . 1 . C
  H35  .7914  .1473  .2667  .06 Uiso calc R 1 . H
  C36  .7274(3)  .1911(3)  .3207(3)  .0411(16) Uani d . 1 . C
  H36  .6883  .1597  .3107  .049 Uiso calc R 1 . H
  C01  .5  -.0602(6)  .25  .079(4) Uani d SU 1 . C
  C02  .5058(8)  -.0596(8)  .3132(8)  .073(5) Uani d PU  .5 . C
  C03  .5272(4)  .0037(5)  .3490(4)  .085(3) Uani d U 1 . C
  C04  .5253(7)  .0655(7)  .3120(7)  .054(4) Uani d PU  .5 . C
  C05  .5  .0646(5)  .25  .059(3) Uani d SU 1 . C
  C06  .5118(7)  .0032(7)  .2847(6)  .053(4) Uani d PU  .5 . C
  C07  .4719(8)  .4835(7)  .2735(6)  .053(4) Uani d PU  .5 . C
  C08  .5  .4331(6)  .25  .081(4) Uani d SU 1 . C
  C09  .4274(12)  .4410(10)  .2848(10)  .088(7) Uani d PU  .5 . C
  C010  .5  .5567(6)  .25  .088(4) Uani d SU 1 . C
  C011  .4139(13)  .4706(13)  .3056(11)  .090(7) Uani d PU  .5 . C
  C012  .4112(11)  .5162(11)  .2955(9)  .087(6) Uani d PU  .5 . C
  C013  .4532(10)  .5655(9)  .2761(8)  .075(5) Uani d PU  .5 . C
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
  Sn1  .02470(19)  .03130(19)  .0218(2)  -.0010(2)  .00778(14)  .0000(2)
  Sn2  .02591(19)  .03333(19)  .0214(2)  -.0003(2)  .00538(15)  -.0001(2)
  O1  .0257(17)  .0415(18)  .0221(18)  -.003(2)  .0086(14)  .001(2)
  O2  .0220(17)  .0406(17)  .0217(18)  .001(2)  .0063(14)  .006(2)
  O3  .0252(18)  .056(2)  .0186(18)  .001(2)  .0073(15)  .001(3)
  B1  .030(3)  .022(3)  .027(3)  -.005(4)  .009(3)  .000(4)
  C1  .029(4)  .028(3)  .027(4)  .003(3)  .011(3)  .001(3)
  C2  .042(4)  .040(3)  .045(4)  -.008(3)  .005(3)  -.002(3)
  C3  .071(5)  .039(4)  .048(5)  .008(3)  .012(4)  -.004(3)
  C4  .073(6)  .046(4)  .062(6)  -.025(4)  .006(5)  -.002(4)
  C5  .049(5)  .063(5)  .088(7)  -.022(4)  .025(5)  -.018(5)
  C6  .051(4)  .051(4)  .056(5)  -.008(3)  .017(4)  -.013(4)
  C7  .033(4)  .030(3)  .021(4)  -.002(3)  .002(3)  -.003(3)
  C8  .044(4)  .048(4)  .039(4)  .000(3)  .003(3)  -.002(3)
  C9  .069(5)  .042(4)  .058(5)  .015(3)  .018(4)  -.012(4)
  C10  .083(6)  .039(4)  .048(5)  .020(3)  .020(5)  .006(4)
  C11  .059(4)  .043(4)  .034(4)  .008(3)  .010(3)  .001(3)
  C12  .048(4)  .028(3)  .044(4)  .004(3)  .015(3)  -.004(3)
  C13  .022(3)  .047(3)  .029(3)  -.007(3)  .015(2)  -.006(3)
  C14  .040(4)  .059(4)  .028(4)  .000(3)  .013(3)  .002(3)
  C15  .035(4)  .092(5)  .034(4)  .009(4)  .013(3)  .005(4)
  C16  .039(4)  .101(5)  .022(3)  -.006(4)  .006(3)  .001(5)
  C17  .044(4)  .093(5)  .034(4)  -.010(4)  -.001(4)  -.008(4)
  C18  .043(4)  .051(4)  .037(4)  -.001(3)  .008(3)  .002(3)
  C19  .028(4)  .036(3)  .025(4)  -.002(3)  .004(3)  -.006(3)
  C20  .036(4)  .048(4)  .043(5)  .001(3)  .005(3)  -.009(3)
  C21  .048(5)  .072(5)  .054(5)  -.008(4)  .006(4)  -.021(4)
  C22  .070(5)  .051(5)  .064(6)  -.018(4)  .029(5)  -.027(4)
  C23  .116(7)  .031(4)  .093(7)  .009(4)  .057(6)  .004(4)
  C24  .102(6)  .052(4)  .047(5)  .012(4)  .037(5)  .009(4)
  C25  .027(4)  .042(3)  .028(4)  .004(3)  .011(3)  .006(3)
  C26  .060(5)  .062(4)  .040(4)  .009(3)  .015(4)  .020(4)
  C27  .060(5)  .087(5)  .055(5)  -.005(4)  .017(4)  .035(4)
  C28  .084(6)  .065(5)  .047(5)  .004(4)  .011(5)  .034(4)
  C29  .085(6)  .048(4)  .046(5)  .026(4)  .009(4)  .009(4)
  C30  .051(4)  .045(4)  .034(4)  .006(3)  .011(3)  .003(3)
  C31  .019(3)  .037(3)  .021(3)  -.006(3)  .000(2)  -.001(3)
  C32  .037(4)  .058(4)  .030(4)  -.002(3)  .002(3)  .000(3)
  C33  .033(4)  .089(5)  .044(4)  -.014(3)  .011(4)  .010(4)
  C34  .030(4)  .098(6)  .046(4)  .014(3)  .012(3)  .003(4)
  C35  .041(4)  .070(4)  .040(4)  .011(3)  .015(3)  -.004(4)
  C36  .026(4)  .052(4)  .044(4)  .006(3)  .004(3)  .001(3)
  C01  .085(7)  .064(6)  .083(8) 0  .005(6) 0
  C02  .062(8)  .068(7)  .090(9)  .012(6)  .021(7)  .015(7)
  C03  .064(5)  .122(6)  .073(6)  .005(5)  .025(4)  .006(5)
  C04  .038(7)  .064(7)  .067(8)  .000(5)  .026(6)  -.019(7)
  C05  .059(6)  .055(5)  .065(7) 0  .016(6) 0
  C06  .044(7)  .075(7)  .046(7)  -.001(6)  .026(6)  .001(7)
  C07  .049(7)  .066(7)  .044(8)  .008(6)  .009(6)  -.001(6)
  C08  .113(8)  .057(6)  .073(7) 0  .015(7) 0
  C09  .080(10)  .094(10)  .088(10)  -.010(8)  .008(8)  -.002(8)
  C010  .098(8)  .062(7)  .088(9) 0  -.025(7) 0
  C011  .091(10)  .090(11)  .093(11)  -.007(8)  .025(8)  -.015(9)
  C012  .081(9)  .102(9)  .075(9)  .015(8)  .008(7)  -.005(8)
  C013  .071(8)  .081(8)  .066(9)  .012(7)  -.009(7)  -.010(7)
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
  Sn1 O1 . 1.999(3) yes
  Sn1 C1 . 2.122(5) yes
  Sn1 C7 . 2.123(5) yes
  Sn1 C13 . 2.137(5) yes
  Sn2 O2 . 2.027(3) yes
  Sn2 C19 . 2.119(5) yes
  Sn2 C31 . 2.136(4) yes
  Sn2 C25 . 2.139(5) yes
  O1 B1 . 1.353(6) yes
  O2 B1 . 1.392(6) yes
  O3 B1 . 1.361(6) yes
  C1 C6 . 1.377(7) ?
  C1 C2 . 1.381(7) ?
  C2 C3 . 1.410(7) ?
  C3 C4 . 1.396(9) ?
  C4 C5 . 1.349(9) ?
  C5 C6 . 1.391(8) ?
  C7 C12 . 1.382(8) ?
  C7 C8 . 1.395(7) ?
  C8 C9 . 1.387(8) ?
  C9 C10 . 1.364(9) ?
  C10 C11 . 1.399(8) ?
  C11 C12 . 1.382(7) ?
  C13 C14 . 1.372(7) ?
  C13 C18 . 1.400(7) ?
  C14 C15 . 1.392(8) ?
  C15 C16 . 1.354(8) ?
  C16 C17 . 1.395(8) ?
  C17 C18 . 1.384(8) ?
  C19 C20 . 1.343(8) ?
  C19 C24 . 1.417(8) ?
  C20 C21 . 1.401(8) ?
  C21 C22 . 1.335(9) ?
  C22 C23 . 1.381(10) ?
  C23 C24 . 1.405(8) ?
  C25 C30 . 1.373(7) ?
  C25 C26 . 1.387(7) ?
  C26 C27 . 1.400(8) ?
  C27 C28 . 1.356(9) ?
  C28 C29 . 1.357(9) ?
  C29 C30 . 1.422(8) ?
  C31 C32 . 1.373(7) ?
  C31 C36 . 1.407(7) ?
  C32 C33 . 1.397(8) ?
  C33 C34 . 1.364(8) ?
  C34 C35 . 1.391(8) ?
  C35 C36 . 1.370(7) ?
  C01 C02 . 1.392(18) ?
  C01 C06 . 1.433(15) ?
  C02 C03 . 1.463(16) ?
  C03 C06 . 1.406(15) ?
  C03 C04 . 1.436(15) ?
  C04 C05 . 1.374(15) ?
  C05 C06 . 1.401(15) ?
  C07 C08 . 1.252(14) ?
  C07 C011 . 1.41(3) ?
  C07 C010 . 1.612(16) ?
  C08 C09 . 1.66(2) ?
  C09 C012 . 1.50(3) ?
  C010 C013 . 1.132(18) ?
  C012 C013 . 1.34(2) ?