#------------------------------------------------------------------------------
#$Date: 2015-03-07 18:46:49 +0200 (Sat, 07 Mar 2015) $
#$Revision: 133621 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/28/4062816.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_4062816
loop_
_publ_author_name
'Berenguer, Jesús R.'
'Bernechea, María'
'Forniés, Juan'
'García, Ana'
'Lalinde, Elena'
_publ_section_title
;
(p-cymene)Ruthenium(II)(diphenylphosphino)alkyne Complexes: Preparation
of (μ-Cl)(μ-PPh2CCR) Bridged Ru/Pt Heterobimetallic Complexes.
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              4288
_journal_page_last               4300
_journal_paper_doi               10.1021/om049676j
_journal_volume                  23
_journal_year                    2004
_chemical_formula_sum            'C67 H50 Cl7 F13 O3 P2 Pt Ru S'
_chemical_formula_weight         1788.38
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                90.2420(10)
_cell_angle_beta                 91.8630(10)
_cell_angle_gamma                103.8720(10)
_cell_formula_units_Z            2
_cell_length_a                   12.35700(10)
_cell_length_b                   14.3450(2)
_cell_length_c                   19.7060(3)
_cell_measurement_temperature    223.0(10)
_cell_volume                     3389.17(8)
_diffrn_ambient_temperature      223.0(10)
_exptl_crystal_density_diffrn    1.752
_cod_database_code               4062816
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Pt1 Pt 0.593672(14) 0.724257(12) 0.355320(7) 0.02940(6) Uani 1 1 d . . .
Ru1 Ru 0.35160(3) 0.67219(2) 0.203684(15) 0.02524(8) Uani 1 1 d . . .
Cl1 Cl 0.54714(9) 0.70152(8) 0.23581(5) 0.0308(2) Uani 1 1 d . . .
P1 P 0.32378(9) 0.73022(8) 0.31122(5) 0.0279(2) Uani 1 1 d . . .
P2 P 0.38640(9) 0.82344(8) 0.15396(5) 0.0282(2) Uani 1 1 d . . .
C1 C 0.4525(4) 0.7918(3) 0.3513(2) 0.0309(9) Uani 1 1 d . . .
C2 C 0.5343(4) 0.8582(3) 0.3670(2) 0.0299(9) Uani 1 1 d . . .
C3 C 0.6082(4) 0.9468(3) 0.3894(2) 0.0340(10) Uani 1 1 d . . .
C4 C 0.7227(4) 0.9634(3) 0.3805(2) 0.0413(11) Uani 1 1 d . . .
H4 H 0.7519 0.9163 0.3606 0.05 Uiso 1 1 calc R . .
C5 C 0.7933(4) 1.0502(4) 0.4014(2) 0.0464(12) Uani 1 1 d . . .
H5 H 0.8696 1.0604 0.3956 0.056 Uiso 1 1 calc R . .
C6 C 0.7518(5) 1.1221(3) 0.4309(2) 0.0457(12) Uani 1 1 d . . .
C7 C 0.6385(5) 1.1049(3) 0.4389(2) 0.0451(12) Uani 1 1 d . . .
H7 H 0.6094 1.1526 0.4582 0.054 Uiso 1 1 calc R . .
C8 C 0.5662(4) 1.0184(3) 0.4190(2) 0.0408(11) Uani 1 1 d . . .
H8 H 0.4901 1.0084 0.4254 0.049 Uiso 1 1 calc R . .
C9 C 0.8294(5) 1.2162(4) 0.4525(3) 0.0642(16) Uani 1 1 d . . .
H9A H 0.8636 1.2487 0.4133 0.096 Uiso 1 1 calc R . .
H9B H 0.8862 1.2044 0.4834 0.096 Uiso 1 1 calc R . .
H9C H 0.788 1.2556 0.4746 0.096 Uiso 1 1 calc R . .
C10 C 0.2379(4) 0.8144(3) 0.3235(2) 0.0346(10) Uani 1 1 d . . .
C11 C 0.2552(4) 0.8752(4) 0.3806(2) 0.0458(12) Uani 1 1 d . . .
H11 H 0.3141 0.8755 0.4112 0.055 Uiso 1 1 calc R . .
C12 C 0.1846(5) 0.9348(4) 0.3912(3) 0.0587(15) Uani 1 1 d . . .
H12 H 0.1975 0.9763 0.4286 0.07 Uiso 1 1 calc R . .
C13 C 0.0961(5) 0.9338(4) 0.3478(3) 0.0648(16) Uani 1 1 d . . .
H13 H 0.0489 0.9741 0.3558 0.078 Uiso 1 1 calc R . .
C14 C 0.0768(5) 0.8730(5) 0.2921(3) 0.0619(16) Uani 1 1 d . . .
H14 H 0.0159 0.8718 0.2629 0.074 Uiso 1 1 calc R . .
C15 C 0.1473(4) 0.8135(4) 0.2792(2) 0.0412(11) Uani 1 1 d . . .
H15 H 0.1343 0.7732 0.2412 0.049 Uiso 1 1 calc R . .
C16 C 0.2651(4) 0.6331(3) 0.3696(2) 0.0329(10) Uani 1 1 d . . .
C17 C 0.3281(4) 0.5706(3) 0.3917(2) 0.0413(11) Uani 1 1 d . . .
H17 H 0.4017 0.5803 0.3789 0.05 Uiso 1 1 calc R . .
C18 C 0.2826(5) 0.4935(4) 0.4327(3) 0.0519(13) Uani 1 1 d . . .
H18 H 0.3259 0.4523 0.4479 0.062 Uiso 1 1 calc R . .
C19 C 0.1741(6) 0.4786(4) 0.4506(3) 0.0611(16) Uani 1 1 d . . .
H19 H 0.1429 0.427 0.4779 0.073 Uiso 1 1 calc R . .
C20 C 0.1109(5) 0.5400(4) 0.4284(3) 0.0581(15) Uani 1 1 d . . .
H20 H 0.0368 0.5293 0.4404 0.07 Uiso 1 1 calc R . .
C21 C 0.1562(4) 0.6172(4) 0.3884(2) 0.0444(12) Uani 1 1 d . . .
H21 H 0.1128 0.6587 0.3741 0.053 Uiso 1 1 calc R . .
C22 C 0.2657(4) 0.8598(3) 0.1303(2) 0.0360(10) Uani 1 1 d . . .
C23 C 0.1850(4) 0.8894(3) 0.1182(2) 0.0406(11) Uani 1 1 d . A .
C24 C 0.0869(4) 0.9252(4) 0.1047(2) 0.0466(12) Uani 1 1 d D . .
C27 C -0.1043(5) 0.9947(5) 0.0782(3) 0.0685(18) Uani 1 1 d D . .
C30 C -0.2075(5) 1.0312(6) 0.0632(4) 0.086(2) Uani 1 1 d . . .
H30A H -0.2545 1.0203 0.1016 0.128 Uiso 1 1 calc R . .
H30B H -0.2474 0.9979 0.0242 0.128 Uiso 1 1 calc R . .
H30C H -0.1861 1.0988 0.0542 0.128 Uiso 1 1 calc R . .
C25A C 0.0997(8) 1.0248(6) 0.0879(4) 0.038(2) Uani 0.5 1 d PD A 1
H25A H 0.1702 1.0655 0.0842 0.046 Uiso 0.5 1 calc PR A 1
C26A C 0.0033(7) 1.0592(7) 0.0770(5) 0.049(3) Uani 0.5 1 d PD A 1
H26A H 0.0096 1.1241 0.069 0.059 Uiso 0.5 1 calc PR A 1
C28A C -0.1101(8) 0.9076(6) 0.1021(5) 0.049(3) Uani 0.5 1 d PD A 1
H28A H -0.1794 0.8692 0.1125 0.058 Uiso 0.5 1 calc PR A 1
C29A C -0.0177(6) 0.8723(7) 0.1121(5) 0.046(2) Uani 0.5 1 d PD A 1
H29A H -0.0275 0.8085 0.1247 0.055 Uiso 0.5 1 calc PR A 1
C25B C 0.0700(11) 1.0042(9) 0.1317(6) 0.115(8) Uani 0.5 1 d PD A 2
H25B H 0.1237 1.0385 0.1625 0.138 Uiso 0.5 1 calc PR A 2
C26B C -0.0204(11) 1.0385(11) 0.1173(7) 0.128(9) Uani 0.5 1 d PD A 2
H26B H -0.0231 1.0972 0.1366 0.154 Uiso 0.5 1 calc PR A 2
C28B C -0.0918(8) 0.9070(7) 0.0478(8) 0.105(7) Uani 0.5 1 d PD A 2
H28B H -0.15 0.8715 0.0204 0.126 Uiso 0.5 1 calc PR A 2
C29B C 0.0048(8) 0.8722(7) 0.0578(6) 0.068(4) Uani 0.5 1 d PD A 2
H29B H 0.0143 0.8179 0.0351 0.081 Uiso 0.5 1 calc PR A 2
C31 C 0.4671(4) 0.9314(3) 0.1985(2) 0.0361(10) Uani 1 1 d . . .
C32 C 0.5834(4) 0.9527(4) 0.1999(2) 0.0454(12) Uani 1 1 d . . .
H32 H 0.6207 0.9099 0.1815 0.054 Uiso 1 1 calc R . .
C33 C 0.6423(5) 1.0387(4) 0.2291(3) 0.0619(17) Uani 1 1 d . . .
H33 H 0.7198 1.0534 0.2302 0.074 Uiso 1 1 calc R . .
C34 C 0.5885(7) 1.1029(4) 0.2564(3) 0.069(2) Uani 1 1 d . . .
H34 H 0.6293 1.1608 0.2751 0.083 Uiso 1 1 calc R . .
C35 C 0.4755(7) 1.0810(4) 0.2559(3) 0.0692(19) Uani 1 1 d . . .
H35 H 0.4392 1.1239 0.2751 0.083 Uiso 1 1 calc R . .
C36 C 0.4133(5) 0.9963(3) 0.2275(2) 0.0482(13) Uani 1 1 d . . .
H36 H 0.3358 0.9825 0.2275 0.058 Uiso 1 1 calc R . .
C37 C 0.4572(4) 0.8266(3) 0.0733(2) 0.0326(10) Uani 1 1 d . . .
C38 C 0.4255(4) 0.8748(3) 0.0182(2) 0.0410(11) Uani 1 1 d . . .
H38 H 0.3674 0.9052 0.0222 0.049 Uiso 1 1 calc R . .
C39 C 0.4789(5) 0.8783(4) -0.0424(2) 0.0483(13) Uani 1 1 d . . .
H39 H 0.4561 0.9102 -0.0791 0.058 Uiso 1 1 calc R . .
C40 C 0.5652(4) 0.8348(4) -0.0487(2) 0.0446(12) Uani 1 1 d . . .
H40 H 0.6019 0.8382 -0.0894 0.054 Uiso 1 1 calc R . .
C41 C 0.5980(4) 0.7856(4) 0.0059(2) 0.0473(12) Uani 1 1 d . . .
H41 H 0.6563 0.7555 0.0016 0.057 Uiso 1 1 calc R . .
C42 C 0.5442(4) 0.7816(4) 0.0660(2) 0.0422(11) Uani 1 1 d . . .
H42 H 0.566 0.7483 0.1023 0.051 Uiso 1 1 calc R . .
C43 C 0.0906(4) 0.6403(4) 0.1159(3) 0.0441(12) Uani 1 1 d . . .
H43A H 0.0386 0.5879 0.0933 0.066 Uiso 1 1 calc R . .
H43B H 0.1143 0.6914 0.0844 0.066 Uiso 1 1 calc R . .
H43C H 0.0554 0.663 0.1531 0.066 Uiso 1 1 calc R . .
C44 C 0.1895(4) 0.6069(3) 0.1420(2) 0.0324(10) Uani 1 1 d . . .
C45 C 0.1902(4) 0.5611(3) 0.2050(2) 0.0351(10) Uani 1 1 d . . .
H45 H 0.1338 0.5619 0.235 0.042 Uiso 1 1 calc R . .
C46 C 0.2751(4) 0.5135(3) 0.2237(2) 0.0327(10) Uani 1 1 d . . .
H46 H 0.2715 0.4808 0.2645 0.039 Uiso 1 1 calc R . .
C47 C 0.3638(4) 0.5156(3) 0.1813(2) 0.0352(10) Uani 1 1 d . . .
C48 C 0.3684(4) 0.5694(3) 0.1206(2) 0.0325(10) Uani 1 1 d . . .
H48 H 0.4299 0.576 0.0934 0.039 Uiso 1 1 calc R . .
C49 C 0.2825(4) 0.6124(3) 0.1010(2) 0.0317(10) Uani 1 1 d . . .
H49 H 0.2866 0.6454 0.0603 0.038 Uiso 1 1 calc R . .
C50 C 0.4550(4) 0.4626(3) 0.1963(2) 0.0411(11) Uani 1 1 d . . .
H50 H 0.5271 0.5066 0.1879 0.049 Uiso 1 1 calc R . .
C51 C 0.4586(5) 0.4271(4) 0.2683(3) 0.0607(16) Uani 1 1 d . . .
H51A H 0.4643 0.4798 0.2995 0.091 Uiso 1 1 calc R . .
H51B H 0.5221 0.4002 0.275 0.091 Uiso 1 1 calc R . .
H51C H 0.3917 0.3788 0.2762 0.091 Uiso 1 1 calc R . .
C52 C 0.4382(5) 0.3782(3) 0.1459(3) 0.0502(13) Uani 1 1 d . . .
H52A H 0.3667 0.3353 0.152 0.075 Uiso 1 1 calc R . .
H52B H 0.4957 0.3445 0.1537 0.075 Uiso 1 1 calc R . .
H52C H 0.4417 0.402 0.1003 0.075 Uiso 1 1 calc R . .
C53 C 0.6933(4) 0.6310(3) 0.3490(2) 0.0344(10) Uani 1 1 d . . .
C54 C 0.7865(4) 0.6509(4) 0.3103(2) 0.0385(11) Uani 1 1 d . . .
C55 C 0.8550(4) 0.5878(4) 0.3031(2) 0.0485(13) Uani 1 1 d . . .
C56 C 0.8280(5) 0.5007(4) 0.3352(3) 0.0551(14) Uani 1 1 d . . .
C57 C 0.7366(5) 0.4783(4) 0.3741(3) 0.0504(13) Uani 1 1 d . . .
C58 C 0.6705(4) 0.5433(3) 0.3809(2) 0.0386(11) Uani 1 1 d . . .
C59 C 0.6434(4) 0.7454(3) 0.4543(2) 0.0348(10) Uani 1 1 d . . .
C60 C 0.5682(4) 0.7346(3) 0.5058(2) 0.0376(11) Uani 1 1 d . . .
C61 C 0.5996(5) 0.7589(4) 0.5723(2) 0.0460(12) Uani 1 1 d . . .
C62 C 0.7096(5) 0.7947(4) 0.5894(2) 0.0520(14) Uani 1 1 d . . .
C63 C 0.7880(5) 0.8062(4) 0.5409(3) 0.0513(14) Uani 1 1 d . . .
C64 C 0.7543(4) 0.7806(4) 0.4743(2) 0.0427(12) Uani 1 1 d . . .
F54 F 0.8164(2) 0.7357(2) 0.27710(14) 0.0528(7) Uani 1 1 d . . .
F55 F 0.9456(3) 0.6106(3) 0.26538(17) 0.0720(10) Uani 1 1 d . . .
F56 F 0.8928(3) 0.4387(3) 0.3286(2) 0.0811(11) Uani 1 1 d . . .
F57 F 0.7084(3) 0.3923(2) 0.40463(19) 0.0761(10) Uani 1 1 d . . .
F58 F 0.5808(2) 0.5169(2) 0.42005(14) 0.0512(7) Uani 1 1 d . . .
F60 F 0.4588(2) 0.7009(2) 0.49234(13) 0.0477(7) Uani 1 1 d . . .
F61 F 0.5234(3) 0.7468(2) 0.62052(13) 0.0624(9) Uani 1 1 d . . .
F62 F 0.7409(3) 0.8215(3) 0.65481(14) 0.0759(11) Uani 1 1 d . . .
F63 F 0.8960(3) 0.8441(3) 0.55677(17) 0.0763(11) Uani 1 1 d . . .
F64 F 0.8352(2) 0.7953(2) 0.42883(15) 0.0559(8) Uani 1 1 d . . .
S1 S 0.89238(15) 0.35507(11) 0.10617(8) 0.0643(4) Uani 1 1 d . . .
O83 O 0.9140(5) 0.2630(4) 0.0969(3) 0.1069(18) Uani 1 1 d . . .
O84 O 0.8567(6) 0.3984(4) 0.0482(2) 0.114(2) Uani 1 1 d . . .
O85 O 0.9747(5) 0.4170(4) 0.1480(3) 0.1033(18) Uani 1 1 d . . .
C70 C 0.7733(6) 0.3312(5) 0.1597(4) 0.0764(19) Uani 1 1 d . . .
F86 F 0.7941(4) 0.2915(4) 0.2185(3) 0.1182(17) Uani 1 1 d . . .
F87 F 0.6854(4) 0.2764(4) 0.1309(4) 0.160(3) Uani 1 1 d . . .
F88 F 0.7451(4) 0.4132(3) 0.1765(2) 0.1061(14) Uani 1 1 d . . .
C80 C 0.7727(4) 0.5812(4) 0.0567(3) 0.0492(13) Uani 1 1 d . . .
H80 H 0.812 0.5317 0.0691 0.059 Uiso 1 1 calc R . .
Cl2 Cl 0.78181(15) 0.65862(12) 0.12624(8) 0.0721(4) Uani 1 1 d . . .
Cl3 Cl 0.83514(15) 0.64029(14) -0.01473(9) 0.0819(5) Uani 1 1 d . . .
Cl4 Cl 0.63329(12) 0.52475(12) 0.03855(7) 0.0684(4) Uani 1 1 d . . .
C90 C 0.0508(6) 0.2541(6) 0.2465(4) 0.087(2) Uani 1 1 d . . .
H90 H 0.0038 0.2839 0.2169 0.104 Uiso 1 1 calc R . .
Cl5 Cl 0.16642(17) 0.24301(17) 0.20112(9) 0.0983(7) Uani 1 1 d . . .
Cl6 Cl 0.09195(19) 0.32788(15) 0.31727(11) 0.0968(6) Uani 1 1 d . . .
Cl7 Cl -0.0274(2) 0.1412(2) 0.26874(13) 0.1407(11) Uani 1 1 d . . .
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
Pt1 C59 2.025(4) . ?
Pt1 C53 2.030(4) . ?
Pt1 C1 2.188(4) . ?
Pt1 C2 2.229(4) . ?
Pt1 Cl1 2.4081(9) . ?
Ru1 C45 2.236(4) . ?
Ru1 C48 2.247(4) . ?
Ru1 C49 2.253(4) . ?
Ru1 C46 2.287(4) . ?
Ru1 C44 2.302(4) . ?
Ru1 C47 2.328(4) . ?
Ru1 P2 2.3346(11) . ?
Ru1 P1 2.3390(10) . ?
Ru1 Cl1 2.4140(11) . ?
P1 C1 1.782(5) . ?
P1 C10 1.809(4) . ?
P1 C16 1.836(4) . ?
P2 C22 1.745(5) . ?
P2 C31 1.832(4) . ?
P2 C37 1.835(4) . ?
C1 C2 1.241(6) . ?
C2 C3 1.435(6) . ?
C3 C8 1.390(6) . ?
C3 C4 1.395(6) . ?
C4 C5 1.391(7) . ?
C4 H4 0.93 . ?
C5 C6 1.389(7) . ?
C5 H5 0.93 . ?
C6 C7 1.377(7) . ?
C6 C9 1.508(7) . ?
C7 C8 1.391(6) . ?
C7 H7 0.93 . ?
C8 H8 0.93 . ?
C9 H9A 0.96 . ?
C9 H9B 0.96 . ?
C9 H9C 0.96 . ?
C10 C15 1.394(6) . ?
C10 C11 1.398(6) . ?
C11 C12 1.381(7) . ?
C11 H11 0.93 . ?
C12 C13 1.363(8) . ?
C12 H12 0.93 . ?
C13 C14 1.377(8) . ?
C13 H13 0.93 . ?
C14 C15 1.386(7) . ?
C14 H14 0.93 . ?
C15 H15 0.93 . ?
C16 C21 1.373(6) . ?
C16 C17 1.385(6) . ?
C17 C18 1.390(7) . ?
C17 H17 0.93 . ?
C18 C19 1.365(8) . ?
C18 H18 0.93 . ?
C19 C20 1.374(8) . ?
C19 H19 0.93 . ?
C20 C21 1.379(7) . ?
C20 H20 0.93 . ?
C21 H21 0.93 . ?
C22 C23 1.191(6) . ?
C23 C24 1.444(6) . ?
C24 C25B 1.314(8) . ?
C24 C29A 1.346(8) . ?
C24 C29B 1.424(8) . ?
C24 C25A 1.441(8) . ?
C27 C26B 1.303(9) . ?
C27 C28A 1.324(8) . ?
C27 C26A 1.427(8) . ?
C27 C28B 1.435(9) . ?
C27 C30 1.512(7) . ?
C30 H30A 0.96 . ?
C30 H30B 0.96 . ?
C30 H30C 0.96 . ?
C25A C26A 1.405(8) . ?
C25A H25A 0.93 . ?
C26A H26A 0.93 . ?
C28A C29A 1.364(8) . ?
C28A H28A 0.93 . ?
C29A H29A 0.93 . ?
C25B C26B 1.347(9) . ?
C25B H25B 0.93 . ?
C26B H26B 0.93 . ?
C28B C29B 1.408(9) . ?
C28B H28B 0.93 . ?
C29B H29B 0.93 . ?
C31 C32 1.395(7) . ?
C31 C36 1.397(7) . ?
C32 C33 1.386(7) . ?
C32 H32 0.93 . ?
C33 C34 1.375(9) . ?
C33 H33 0.93 . ?
C34 C35 1.355(9) . ?
C34 H34 0.93 . ?
C35 C36 1.377(7) . ?
C35 H35 0.93 . ?
C36 H36 0.93 . ?
C37 C38 1.385(6) . ?
C37 C42 1.391(6) . ?
C38 C39 1.379(7) . ?
C38 H38 0.93 . ?
C39 C40 1.367(7) . ?
C39 H39 0.93 . ?
C40 C41 1.391(7) . ?
C40 H40 0.93 . ?
C41 C42 1.372(6) . ?
C41 H41 0.93 . ?
C42 H42 0.93 . ?
C43 C44 1.493(6) . ?
C43 H43A 0.96 . ?
C43 H43B 0.96 . ?
C43 H43C 0.96 . ?
C44 C45 1.407(6) . ?
C44 C49 1.413(6) . ?
C45 C46 1.423(6) . ?
C45 H45 0.93 . ?
C46 C47 1.394(6) . ?
C46 H46 0.93 . ?
C47 C48 1.421(6) . ?
C47 C50 1.526(6) . ?
C48 C49 1.395(6) . ?
C48 H48 0.93 . ?
C49 H49 0.93 . ?
C50 C51 1.513(7) . ?
C50 C52 1.534(6) . ?
C50 H50 0.98 . ?
C51 H51A 0.96 . ?
C51 H51B 0.96 . ?
C51 H51C 0.96 . ?
C52 H52A 0.96 . ?
C52 H52B 0.96 . ?
C52 H52C 0.96 . ?
C53 C54 1.375(6) . ?
C53 C58 1.379(7) . ?
C54 F54 1.362(5) . ?
C54 C55 1.389(7) . ?
C55 F55 1.339(6) . ?
C55 C56 1.375(8) . ?
C56 F56 1.340(6) . ?
C56 C57 1.361(8) . ?
C57 F57 1.348(6) . ?
C57 C58 1.388(7) . ?
C58 F58 1.350(5) . ?
C59 C60 1.382(6) . ?
C59 C64 1.385(6) . ?
C60 F60 1.340(5) . ?
C60 C61 1.374(6) . ?
C61 F61 1.343(6) . ?
C61 C62 1.363(8) . ?
C62 F62 1.360(5) . ?
C62 C63 1.366(8) . ?
C63 F63 1.341(6) . ?
C63 C64 1.385(6) . ?
C64 F64 1.343(6) . ?
S1 O84 1.411(5) . ?
S1 O85 1.418(5) . ?
S1 O83 1.422(5) . ?
S1 C70 1.805(8) . ?
C70 F87 1.291(7) . ?
C70 F86 1.338(8) . ?
C70 F88 1.348(8) . ?
C80 Cl4 1.744(5) . ?
C80 Cl2 1.744(5) . ?
C80 Cl3 1.750(6) . ?
C80 H80 0.98 . ?
C90 Cl6 1.734(8) . ?
C90 Cl7 1.740(7) . ?
C90 Cl5 1.749(8) . ?
C90 H90 0.98 . ?
