#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/4/4301043.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_4301043
_journal_name_full  'Inorganic Chemistry'
_journal_year      2005
_publ_section_title
;
Trigonal Bipyramidal Tin(IV) Complexes Containing Tetradentate Tripodal
Tristhiolatophosphine Ligands: Synthesis, Characterization, Crystal
Structure and Transmetalation Reactions
;
loop_
_publ_author_name
'Clark, Kerry A.'
_chemical_name_common
;
m-2,2'-dithioperoxodiphenyl-1kC,2kC-bis[(2,2'-dithioperoxodiphenyl-k2C)
phosphine oxide]
;
_chemical_formula_moiety  C36 H24 O2 P2 S6
_chemical_formula_sum  C41 H29 N O2 P2 S6
_chemical_formula_weight  821.95
_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  9.943(2)
_cell_length_b  13.408(3)
_cell_length_c  28.629(6)
_cell_angle_alpha  90.00
_cell_angle_beta  96.30(3)
_cell_angle_gamma  90.00
_cell_volume  3793.6(13)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.439
_diffrn_ambient_temperature  293(2)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.6392(4) 0.3033(3) 0.28446(14) 0.0482(11) Uani 1 1 d . . .
C2A C 0.6742(5) 0.3541(4) 0.24498(16) 0.0597(12) Uani 1 1 d . . .
H2A H 0.6352 0.3363 0.2151 0.072 Uiso 1 1 calc R . .
C3A C 0.7672(5) 0.4310(4) 0.25055(18) 0.0706(14) Uani 1 1 d . . .
H3A H 0.7897 0.4645 0.2240 0.085 Uiso 1 1 calc R . .
C4A C 0.8274(5) 0.4596(4) 0.29409(19) 0.0687(14) Uani 1 1 d . . .
H4A H 0.8910 0.5108 0.2970 0.082 Uiso 1 1 calc R . .
C5A C 0.7914(4) 0.4106(3) 0.33359(16) 0.0532(11) Uani 1 1 d . . .
H5A H 0.8321 0.4292 0.3631 0.064 Uiso 1 1 calc R . .
C6A C 0.6953(4) 0.3339(3) 0.33007(14) 0.0441(10) Uani 1 1 d . . .
C1B C 0.4361(4) 0.4146(3) 0.39150(15) 0.0526(11) Uani 1 1 d . . .
C2B C 0.2992(5) 0.4425(4) 0.38689(18) 0.0682(14) Uani 1 1 d . . .
H2B H 0.2750 0.5092 0.3891 0.082 Uiso 1 1 calc R . .
C3B C 0.2019(5) 0.3705(5) 0.3792(2) 0.0746(15) Uani 1 1 d . . .
H3B H 0.1112 0.3890 0.3761 0.089 Uiso 1 1 calc R . .
C4B C 0.2351(5) 0.2721(4) 0.37591(17) 0.0665(14) Uani 1 1 d . . .
H4B H 0.1674 0.2241 0.3715 0.080 Uiso 1 1 calc R . .
C5B C 0.3707(4) 0.2435(3) 0.37916(14) 0.0502(11) Uani 1 1 d . . .
H5B H 0.3929 0.1766 0.3763 0.060 Uiso 1 1 calc R . .
C6B C 0.4733(4) 0.3148(3) 0.38664(13) 0.0424(10) Uani 1 1 d . . .
C1C C 0.7738(4) 0.3851(3) 0.46401(15) 0.0528(11) Uani 1 1 d . . .
C2C C 0.8851(5) 0.3962(4) 0.49698(16) 0.0643(13) Uani 1 1 d . . .
H2C H 0.8861 0.4475 0.5189 0.077 Uiso 1 1 calc R . .
C3C C 0.9948(5) 0.3331(4) 0.49827(17) 0.0701(14) Uani 1 1 d . . .
H3C H 1.0679 0.3415 0.5211 0.084 Uiso 1 1 calc R . .
C4C C 0.9961(5) 0.2586(4) 0.46621(18) 0.0681(14) Uani 1 1 d . . .
H4C H 1.0707 0.2165 0.4668 0.082 Uiso 1 1 calc R . .
C5C C 0.8856(4) 0.2454(3) 0.43238(17) 0.0577(12) Uani 1 1 d . . .
H5C H 0.8872 0.1940 0.4106 0.069 Uiso 1 1 calc R . .
C6C C 0.7727(4) 0.3073(3) 0.43041(14) 0.0458(10) Uani 1 1 d . . .
C1D C 0.2699(4) 0.3266(3) 0.15995(13) 0.0409(10) Uani 1 1 d . . .
C2D C 0.1671(4) 0.3992(3) 0.15557(16) 0.0550(11) Uani 1 1 d . . .
H2D H 0.1337 0.4213 0.1258 0.066 Uiso 1 1 calc R . .
C3D C 0.1142(5) 0.4387(4) 0.19450(18) 0.0679(14) Uani 1 1 d . . .
H3D H 0.0469 0.4871 0.1909 0.082 Uiso 1 1 calc R . .
C4D C 0.1634(5) 0.4047(4) 0.23861(18) 0.0748(15) Uani 1 1 d . . .
H4D H 0.1281 0.4303 0.2649 0.090 Uiso 1 1 calc R . .
C5D C 0.2648(5) 0.3327(4) 0.24446(16) 0.0640(13) Uani 1 1 d . . .
H5D H 0.2979 0.3114 0.2745 0.077 Uiso 1 1 calc R . .
C6D C 0.3165(4) 0.2927(3) 0.20530(14) 0.0473(11) Uani 1 1 d . . .
C1E C 0.5061(4) 0.3167(3) 0.10712(13) 0.0410(10) Uani 1 1 d . . .
C2E C 0.6086(4) 0.2444(4) 0.11234(14) 0.0525(11) Uani 1 1 d . . .
H2E H 0.5862 0.1771 0.1133 0.063 Uiso 1 1 calc R . .
C3E C 0.7437(5) 0.2730(5) 0.11613(17) 0.0696(15) Uani 1 1 d . . .
H3E H 0.8115 0.2249 0.1194 0.083 Uiso 1 1 calc R . .
C4E C 0.7771(5) 0.3728(5) 0.11505(18) 0.0779(17) Uani 1 1 d . . .
H4E H 0.8678 0.3913 0.1182 0.093 Uiso 1 1 calc R . .
C5E C 0.6794(5) 0.4454(4) 0.10941(17) 0.0663(14) Uani 1 1 d . . .
H5E H 0.7036 0.5124 0.1089 0.080 Uiso 1 1 calc R . .
C6E C 0.5426(4) 0.4176(3) 0.10441(14) 0.0475(11) Uani 1 1 d . . .
C1F C 0.2120(4) 0.3096(3) 0.05958(14) 0.0459(10) Uani 1 1 d . . .
C2F C 0.0987(5) 0.2473(4) 0.05485(18) 0.0616(13) Uani 1 1 d . . .
H2F H 0.0955 0.1939 0.0755 0.074 Uiso 1 1 calc R . .
C3F C -0.0093(5) 0.2621(4) 0.0206(2) 0.0693(15) Uani 1 1 d . . .
H3F H -0.0835 0.2194 0.0187 0.083 Uiso 1 1 calc R . .
C4F C -0.0066(5) 0.3391(4) -0.01035(18) 0.0713(15) Uani 1 1 d . . .
H4F H -0.0785 0.3493 -0.0335 0.086 Uiso 1 1 calc R . .
C5F C 0.1048(5) 0.4025(4) -0.00696(16) 0.0643(13) Uani 1 1 d . . .
H5F H 0.1072 0.4550 -0.0281 0.077 Uiso 1 1 calc R . .
C6F C 0.2128(4) 0.3883(3) 0.02764(14) 0.0489(11) Uani 1 1 d . . .
O1 O 0.3359(3) 0.1610(2) 0.11272(10) 0.0542(8) Uani 1 1 d . . .
O2 O 0.6447(3) 0.1606(2) 0.37636(10) 0.0516(8) Uani 1 1 d . . .
S1 S 0.44334(12) 0.19561(8) 0.21118(4) 0.0518(4) Uani 1 1 d . . .
S2 S 0.52576(12) 0.19867(8) 0.27961(4) 0.0519(4) Uani 1 1 d . . .
S3 S 0.41489(12) 0.50929(9) 0.09304(5) 0.0610(4) Uani 1 1 d . . .
S4 S 0.34736(12) 0.47640(10) 0.02470(5) 0.0670(4) Uani 1 1 d . . .
S5 S 0.56312(12) 0.50781(9) 0.40375(5) 0.0651(4) Uani 1 1 d . . .
S6 S 0.63998(13) 0.46979(11) 0.47054(5) 0.0710(5) Uani 1 1 d . . .
P1 P 0.33341(10) 0.27129(8) 0.10864(4) 0.0410(4) Uani 1 1 d . . .
P2 P 0.64526(10) 0.27125(8) 0.38215(4) 0.0415(4) Uani 1 1 d . . .
C6G C 0.5054(14) 0.6377(10) 0.3018(5) 0.188(5) Uani 1 1 d . . .
H6G H 0.5041 0.6535 0.3334 0.225 Uiso 1 1 calc R . .
C3G C 0.4934(14) 0.6117(12) 0.1997(5) 0.186(5) Uani 1 1 d . . .
H3G H 0.5000 0.5939 0.1686 0.223 Uiso 1 1 calc R . .
N1G N 0.4372(9) 0.5754(7) 0.2785(3) 0.162(3) Uani 1 1 d . . .
C2G C 0.4131(9) 0.5822(7) 0.2269(3) 0.136(3) Uani 1 1 d . . .
H2G H 0.3283 0.5622 0.2132 0.163 Uiso 1 1 calc R . .
C4G C 0.5567(11) 0.6665(8) 0.2231(4) 0.150(4) Uani 1 1 d . . .
H4G H 0.6014 0.7136 0.2066 0.180 Uiso 1 1 calc R . .
C5G C 0.5803(10) 0.6767(8) 0.2718(5) 0.154(4) Uani 1 1 d . . .
H5G H 0.6549 0.7141 0.2838 0.185 Uiso 1 1 calc R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1A 0.048(2) 0.045(3) 0.053(3) 0.0016(19) 0.016(2) 0.0031(19)
C2A 0.059(3) 0.061(3) 0.061(3) 0.009(2) 0.015(2) -0.007(2)
C3A 0.076(3) 0.074(4) 0.067(3) 0.013(3) 0.027(3) -0.006(3)
C4A 0.059(3) 0.062(3) 0.089(4) 0.005(3) 0.026(3) -0.013(2)
C5A 0.049(2) 0.046(3) 0.066(3) -0.005(2) 0.015(2) -0.005(2)
C6A 0.046(2) 0.038(2) 0.052(2) 0.0049(18) 0.0176(19) 0.0068(19)
C1B 0.048(2) 0.050(3) 0.063(3) 0.011(2) 0.018(2) 0.013(2)
C2B 0.058(3) 0.063(3) 0.087(3) 0.010(3) 0.024(3) 0.022(3)
C3B 0.040(3) 0.093(5) 0.094(4) 0.010(3) 0.021(3) 0.016(3)
C4B 0.047(3) 0.087(4) 0.067(3) 0.006(3) 0.013(2) -0.006(3)
C5B 0.050(3) 0.056(3) 0.047(2) 0.006(2) 0.016(2) -0.003(2)
C6B 0.044(2) 0.045(3) 0.041(2) 0.0084(17) 0.0145(18) 0.004(2)
C1C 0.054(3) 0.051(3) 0.056(3) -0.004(2) 0.014(2) -0.002(2)
C2C 0.066(3) 0.072(3) 0.055(3) -0.003(2) 0.009(3) -0.010(3)
C3C 0.062(3) 0.090(4) 0.057(3) 0.015(3) -0.004(2) -0.012(3)
C4C 0.056(3) 0.070(4) 0.078(3) 0.013(3) 0.004(3) 0.015(2)
C5C 0.050(3) 0.053(3) 0.070(3) 0.000(2) 0.005(2) 0.012(2)
C6C 0.044(2) 0.038(2) 0.056(2) 0.0034(19) 0.010(2) 0.0010(19)
C1D 0.038(2) 0.037(2) 0.049(2) -0.0016(17) 0.0124(18) -0.0013(18)
C2D 0.045(2) 0.053(3) 0.068(3) -0.002(2) 0.009(2) 0.002(2)
C3D 0.053(3) 0.066(4) 0.088(4) -0.015(3) 0.018(3) 0.012(2)
C4D 0.076(3) 0.087(4) 0.067(3) -0.011(3) 0.030(3) 0.016(3)
C5D 0.069(3) 0.070(3) 0.056(3) -0.006(2) 0.020(2) 0.010(3)
C6D 0.042(2) 0.042(3) 0.060(3) -0.003(2) 0.014(2) -0.0014(19)
C1E 0.038(2) 0.047(3) 0.039(2) -0.0055(17) 0.0073(17) -0.0054(19)
C2E 0.054(3) 0.059(3) 0.046(2) -0.002(2) 0.012(2) 0.008(2)
C3E 0.045(3) 0.099(5) 0.065(3) 0.001(3) 0.007(2) 0.013(3)
C4E 0.037(3) 0.123(6) 0.073(3) 0.001(3) 0.004(2) -0.013(3)
C5E 0.055(3) 0.077(4) 0.068(3) -0.009(3) 0.011(2) -0.021(3)
C6E 0.040(2) 0.049(3) 0.054(2) -0.0061(19) 0.0089(19) -0.0099(19)
C1F 0.043(2) 0.043(3) 0.052(2) -0.006(2) 0.0052(19) -0.0035(19)
C2F 0.054(3) 0.058(3) 0.071(3) -0.003(2) -0.001(3) -0.011(2)
C3F 0.051(3) 0.067(4) 0.088(4) -0.024(3) -0.003(3) -0.006(2)
C4F 0.057(3) 0.089(4) 0.064(3) -0.021(3) -0.012(3) 0.015(3)
C5F 0.063(3) 0.077(4) 0.052(3) 0.000(2) 0.000(2) 0.018(3)
C6F 0.048(2) 0.050(3) 0.051(2) -0.002(2) 0.013(2) 0.001(2)
O1 0.0659(18) 0.0356(18) 0.0616(17) -0.0021(13) 0.0095(15) -0.0051(14)
O2 0.0577(17) 0.0351(17) 0.0622(17) 0.0030(13) 0.0073(14) 0.0089(13)
S1 0.0628(7) 0.0444(7) 0.0492(6) -0.0021(5) 0.0107(5) 0.0068(5)
S2 0.0645(7) 0.0452(7) 0.0470(6) 0.0041(5) 0.0100(5) -0.0064(5)
S3 0.0586(7) 0.0401(7) 0.0858(9) -0.0025(6) 0.0145(6) -0.0095(5)
S4 0.0611(7) 0.0679(9) 0.0730(8) 0.0238(6) 0.0114(6) -0.0085(6)
S5 0.0648(8) 0.0372(7) 0.0964(9) 0.0028(6) 0.0225(7) 0.0081(5)
S6 0.0688(8) 0.0685(10) 0.0785(9) -0.0250(7) 0.0212(7) 0.0100(6)
P1 0.0412(6) 0.0345(7) 0.0480(6) -0.0028(4) 0.0084(5) -0.0053(4)
P2 0.0420(6) 0.0350(7) 0.0490(6) 0.0019(4) 0.0113(5) 0.0060(4)
C6G 0.195(12) 0.184(12) 0.180(11) -0.035(9) 0.002(9) -0.091(10)
C3G 0.180(11) 0.242(15) 0.134(9) -0.008(9) 0.013(8) -0.053(11)
N1G 0.163(7) 0.172(8) 0.144(7) 0.002(6) -0.009(6) 0.006(6)
C2G 0.111(6) 0.171(9) 0.126(7) 0.052(6) 0.018(5) -0.025(6)
C4G 0.155(8) 0.147(8) 0.134(8) 0.006(6) -0.049(7) -0.049(7)
C5G 0.125(7) 0.128(8) 0.202(12) 0.012(7) -0.016(8) -0.023(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1A C2A 1.396(6) . ?
C1A C6A 1.423(6) . ?
C1A S2 1.796(4) . ?
C2A C3A 1.383(7) . ?
C3A C4A 1.377(7) . ?
C4A C5A 1.388(7) . ?
C5A C6A 1.399(6) . ?
C6A P2 1.828(4) . ?
C1B C6B 1.400(6) . ?
C1B C2B 1.404(6) . ?
C1B S5 1.784(5) . ?
C2B C3B 1.367(8) . ?
C3B C4B 1.366(7) . ?
C4B C5B 1.394(6) . ?
C5B C6B 1.397(6) . ?
C6B P2 1.824(4) . ?
C1C C2C 1.382(7) . ?
C1C C6C 1.418(6) . ?
C1C S6 1.775(5) . ?
C2C C3C 1.377(8) . ?
C3C C4C 1.357(7) . ?
C4C C5C 1.394(7) . ?
C5C C6C 1.393(6) . ?
C6C P2 1.834(4) . ?
C1D C6D 1.405(6) . ?
C1D C2D 1.407(6) . ?
C1D P1 1.819(4) . ?
C2D C3D 1.389(6) . ?
C3D C4D 1.381(7) . ?
C4D C5D 1.393(7) . ?
C5D C6D 1.391(6) . ?
C6D S1 1.808(4) . ?
C1E C2E 1.403(6) . ?
C1E C6E 1.406(6) . ?
C1E P1 1.826(4) . ?
C2E C3E 1.389(7) . ?
C3E C4E 1.381(8) . ?
C4E C5E 1.373(8) . ?
C5E C6E 1.402(6) . ?
C6E S3 1.771(4) . ?
C1F C6F 1.396(6) . ?
C1F C2F 1.398(6) . ?
C1F P1 1.822(4) . ?
C2F C3F 1.387(7) . ?
C3F C4F 1.363(8) . ?
C4F C5F 1.391(8) . ?
C5F C6F 1.392(6) . ?
C6F S4 1.794(4) . ?
O1 P1 1.484(3) . ?
O2 P2 1.493(3) . ?
S1 S2 2.0394(16) . ?
S3 S4 2.0457(19) . ?
S5 S6 2.045(2) . ?
C6G N1G 1.227(11) . ?
C6G C5G 1.307(14) . ?
C3G C4G 1.138(13) . ?
C3G C2G 1.240(13) . ?
N1G C2G 1.474(11) . ?
C2G C4G 1.834(13) . ?
C4G C5G 1.395(14) . ?