#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202536.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_2202536
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  m538
_journal_page_last  m540
_publ_section_title
;
(\h^3^-Allyl)[(R)-(+)-2,2'-bis(diphenylphosphino)-1,1'-binaphthyl]palladium(II)
trifluoromethanesulfonate dichloromethane solvate
;
loop_
_publ_author_name
  'Jones, Matthew D.'
  'Almeida Paz, Filipe A.'
  'Davies, John E.'
  'Johnson, Brian F. G.'
  'Klinowski, Jacek'
_chemical_formula_moiety  'C47 H37 P2 Pd, C F3 O3 S, C H2 Cl2'
_chemical_formula_sum  'C49 H39 Cl2 F3 O3 P2 Pd S'
_chemical_formula_iupac  '[Pd (C3 H5) (C44 H32 P2)] (C F3 S O3), C H2 Cl2'
_chemical_formula_weight  1004.10
_symmetry_cell_setting  Orthorhombic
_symmetry_space_group_name_H-M  'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  'x+1/2, -y+1/2, -z'
  '-x, y+1/2, -z+1/2'
_cell_length_a  11.1814(3)
_cell_length_b  19.7359(4)
_cell_length_c  20.3672(4)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  4494.53(18)
_cell_formula_units_Z  4
_cell_measurement_temperature  180(2)
_exptl_crystal_density_diffrn  1.484
_diffrn_ambient_temperature  180(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
  Pd1 0.76466(3) 0.766378(14) 0.109135(14) 0.02748(8) Uani d . 1 . . Pd
  P1 0.81180(9) 0.81691(5) 0.20768(5) 0.0263(2) Uani d . 1 A . P
  P2 0.60009(10) 0.70856(5) 0.14722(5) 0.0251(2) Uani d . 1 A . P
  C1 0.8986(4) 0.89401(19) 0.1939(2) 0.0273(9) Uani d . 1 . . C
  C2 0.8663(4) 0.9358(2) 0.1414(2) 0.0370(11) Uani d . 1 A . C
  H2 0.7974 0.9253 0.1161 0.044 Uiso calc R 1 . . H
  C3 0.9335(4) 0.9920(2) 0.1260(2) 0.0430(12) Uani d . 1 . . C
  H3 0.9103 1.0203 0.0905 0.052 Uiso calc R 1 A . H
  C4 1.0335(4) 1.0073(2) 0.1615(3) 0.0435(13) Uani d . 1 A . C
  H4 1.0802 1.0459 0.1505 0.052 Uiso calc R 1 . . H
  C5 1.0664(4) 0.9669(2) 0.2133(2) 0.0415(11) Uani d . 1 . . C
  H5 1.1360 0.9777 0.2379 0.050 Uiso calc R 1 A . H
  C6 0.9992(4) 0.9102(2) 0.2301(2) 0.0335(10) Uani d . 1 A . C
  H6 1.0222 0.8828 0.2662 0.040 Uiso calc R 1 . . H
  C7 0.8965(3) 0.7675(2) 0.2668(2) 0.0303(9) Uani d . 1 . . C
  C8 0.9031(4) 0.7863(2) 0.3322(2) 0.0378(11) Uani d . 1 A . C
  H8 0.8635 0.8261 0.3470 0.045 Uiso calc R 1 . . H
  C9 0.9684(4) 0.7466(2) 0.3763(2) 0.0489(14) Uani d . 1 . . C
  H9 0.9725 0.7591 0.4213 0.059 Uiso calc R 1 A . H
  C10 1.0265(5) 0.6897(2) 0.3547(3) 0.0561(15) Uani d . 1 A . C
  H10 1.0712 0.6629 0.3848 0.067 Uiso calc R 1 . . H
  C11 1.0201(5) 0.6710(2) 0.2894(3) 0.0550(15) Uani d . 1 . . C
  H11 1.0609 0.6316 0.2746 0.066 Uiso calc R 1 A . H
  C12 0.9550(4) 0.7094(2) 0.2458(2) 0.0389(11) Uani d . 1 A . C
  H12 0.9499 0.6960 0.2011 0.047 Uiso calc R 1 . . H
  C13 0.6753(4) 0.84474(19) 0.25022(19) 0.0259(9) Uani d . 1 . . C
  C14 0.6455(4) 0.9147(2) 0.2488(2) 0.0347(11) Uani d . 1 A . C
  H14 0.7013 0.9463 0.2314 0.042 Uiso calc R 1 . . H
  C15 0.5384(4) 0.9373(2) 0.2718(2) 0.0367(11) Uani d . 1 . . C
  H15 0.5205 0.9843 0.2702 0.044 Uiso calc R 1 A . H
  C16 0.4543(4) 0.8923(2) 0.2978(2) 0.0305(10) Uani d . 1 A . C
  C17 0.3404(4) 0.9146(2) 0.3200(2) 0.0362(11) Uani d . 1 . . C
  H17 0.3202 0.9612 0.3168 0.043 Uiso calc R 1 A . H
  C18 0.2592(4) 0.8697(2) 0.34579(19) 0.0365(10) Uani d . 1 A . C
  H18 0.1832 0.8854 0.3602 0.044 Uiso calc R 1 . . H
  C19 0.2883(4) 0.8010(2) 0.35093(19) 0.0353(10) Uani d . 1 . . C
  H19 0.2321 0.7703 0.3694 0.042 Uiso calc R 1 A . H
  C20 0.3974(4) 0.7773(2) 0.32960(19) 0.0309(9) Uani d . 1 A . C
  H20 0.4158 0.7305 0.3337 0.037 Uiso calc R 1 . . H
  C21 0.4827(4) 0.82185(19) 0.30170(19) 0.0264(9) Uani d . 1 . . C
  C22 0.5958(4) 0.79839(18) 0.27717(19) 0.0234(9) Uani d . 1 A . C
  C23 0.6240(3) 0.72433(18) 0.28473(18) 0.0226(8) Uani d . 1 . . C
  C24 0.6512(4) 0.69948(19) 0.3492(2) 0.0276(9) Uani d . 1 A . C
  C25 0.6551(4) 0.7420(2) 0.40560(18) 0.0350(10) Uani d . 1 . . C
  H25 0.6395 0.7891 0.4009 0.042 Uiso calc R 1 A . H
  C26 0.6808(4) 0.7164(2) 0.4665(2) 0.0446(12) Uani d . 1 A . C
  H26 0.6824 0.7456 0.5035 0.053 Uiso calc R 1 . . H
  C27 0.7046(5) 0.6472(2) 0.4743(2) 0.0510(14) Uani d . 1 . . C
  H27 0.7236 0.6299 0.5166 0.061 Uiso calc R 1 A . H
  C28 0.7010(4) 0.6047(2) 0.4223(2) 0.0422(12) Uani d . 1 A . C
  H28 0.7168 0.5578 0.4284 0.051 Uiso calc R 1 . . H
  C29 0.6739(4) 0.6293(2) 0.3590(2) 0.0298(9) Uani d . 1 . . C
  C30 0.6693(4) 0.5859(2) 0.3039(2) 0.0318(10) Uani d . 1 A . C
  H30 0.6846 0.5389 0.3095 0.038 Uiso calc R 1 . . H
  C31 0.6438(4) 0.60986(19) 0.2436(2) 0.0269(10) Uani d . 1 . . C
  H31 0.6412 0.5792 0.2076 0.032 Uiso calc R 1 A . H
  C32 0.6207(3) 0.67951(19) 0.23235(19) 0.0248(9) Uani d . 1 A . C
  C33 0.6767(4) 0.5960(2) 0.0793(2) 0.0368(11) Uani d . 1 A . C
  H33 0.7534 0.6158 0.0852 0.044 Uiso calc R 1 . . H
  C34 0.6670(5) 0.5343(2) 0.0473(2) 0.0457(12) Uani d . 1 . . C
  H34 0.7365 0.5123 0.0310 0.055 Uiso calc R 1 . . H
  C35 0.5564(5) 0.5049(2) 0.0393(2) 0.0488(14) Uani d . 1 . . C
  H35 0.5502 0.4619 0.0186 0.059 Uiso calc R 1 . . H
  C36 0.4549(5) 0.5371(2) 0.0610(2) 0.0484(13) Uani d . 1 . . C
  H36 0.3787 0.5168 0.0545 0.058 Uiso calc R 1 . . H
  C37 0.4639(4) 0.6003(2) 0.0928(2) 0.0360(11) Uani d . 1 A . C
  H37 0.3939 0.6230 0.1075 0.043 Uiso calc R 1 . . H
  C38 0.5764(4) 0.62941(19) 0.1027(2) 0.0307(9) Uani d . 1 . . C
  C39 0.4632(3) 0.7574(2) 0.14657(18) 0.0281(9) Uani d . 1 . . C
  C40 0.3583(4) 0.7359(2) 0.1764(2) 0.0371(10) Uani d . 1 A . C
  H40 0.3565 0.6935 0.1984 0.045 Uiso calc R 1 . . H
  C41 0.2560(4) 0.7757(3) 0.1744(2) 0.0494(12) Uani d . 1 . . C
  H41 0.1838 0.7600 0.1937 0.059 Uiso calc R 1 A . H
  C42 0.2598(5) 0.8381(2) 0.1441(2) 0.0493(12) Uani d . 1 A . C
  H42 0.1902 0.8657 0.1434 0.059 Uiso calc R 1 . . H
  C43 0.3623(4) 0.8607(2) 0.1154(2) 0.0437(11) Uani d . 1 . . C
  H43 0.3636 0.9038 0.0947 0.052 Uiso calc R 1 A . H
  C44 0.4651(4) 0.82081(19) 0.1161(2) 0.0334(9) Uani d . 1 A . C
  H44 0.5364 0.8367 0.0960 0.040 Uiso calc R 1 . . H
  C45 0.7445(5) 0.7431(3) 0.00591(19) 0.0515(12) Uani d . 1 A . C
  H45A 0.7785 0.6994 -0.0090 0.062 Uiso calc PR 0.52(2) A 1 H
  H45B 0.6655 0.7532 -0.0137 0.062 Uiso calc PR 0.52(2) A 1 H
  H45C 0.7211 0.6960 -0.0050 0.062 Uiso calc PR 0.48(2) A 2 H
  H45D 0.7036 0.7776 -0.0213 0.062 Uiso calc PR 0.48(2) A 2 H
  C46 0.8204(12) 0.7947(9) 0.0105(4) 0.043(4) Uani d P 0.52(2) A 1 C
  H46A 0.7866 0.8388 -0.0049 0.051 Uiso calc PR 0.52(2) A 1 H
  C46' 0.8574(13) 0.7534(9) 0.0180(6) 0.045(4) Uani d P 0.48(2) A 2 C
  H46B 0.9041 0.7102 0.0172 0.054 Uiso calc PR 0.48(2) A 2 H
  C47 0.9142(5) 0.8012(3) 0.0497(3) 0.0576(15) Uani d . 1 A . C
  H47A 0.9422 0.8481 0.0580 0.069 Uiso calc PR 0.52(2) A 1 H
  H47B 0.9802 0.7685 0.0430 0.069 Uiso calc PR 0.52(2) A 1 H
  H47C 0.9079 0.8476 0.0315 0.069 Uiso calc PR 0.48(2) A 2 H
  H47D 0.9953 0.7899 0.0659 0.069 Uiso calc PR 0.48(2) A 2 H
  S2 1.05159(15) 0.56823(8) 0.03748(8) 0.0630(4) Uani d . 1 . . S
  O1 1.1652(4) 0.5641(2) 0.0060(2) 0.0815(13) Uani d . 1 . . O
  O2 0.9618(4) 0.5271(3) 0.0066(3) 0.1098(18) Uani d . 1 . . O
  O3 1.0093(6) 0.6334(2) 0.0557(3) 0.127(2) Uani d . 1 . . O
  C48 1.0739(9) 0.5289(4) 0.1150(5) 0.111(3) Uani d . 1 . . C
  F1 0.9739(7) 0.5311(3) 0.1509(3) 0.184(3) Uani d . 1 . . F
  F2 1.1555(6) 0.5575(4) 0.1504(3) 0.181(3) Uani d . 1 . . F
  F3 1.1053(7) 0.4656(3) 0.1093(3) 0.197(3) Uani d . 1 . . F
  C49 1.1250(7) 0.4243(4) -0.0829(5) 0.126(4) Uani d . 1 . . C
  H49A 1.1397 0.4724 -0.0716 0.151 Uiso calc R 1 . . H
  H49B 1.0385 0.4155 -0.0773 0.151 Uiso calc R 1 . . H
  Cl1 1.2034(3) 0.37380(13) -0.02904(14) 0.1829(16) Uani d . 1 . . Cl
  Cl2 1.16292(17) 0.41149(8) -0.16415(12) 0.0988(7) 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
  Pd1 0.02915(16) 0.02861(14) 0.02467(14) -0.00132(13) 0.00557(14) 0.00032(13)
  P1 0.0251(6) 0.0244(5) 0.0295(6) -0.0023(4) 0.0016(5) 0.0016(4)
  P2 0.0275(6) 0.0266(5) 0.0212(5) 0.0008(4) 0.0005(5) -0.0017(4)
  C1 0.024(2) 0.025(2) 0.033(2) 0.0003(17) 0.0055(19) -0.0020(17)
  C2 0.035(3) 0.033(2) 0.043(3) 0.0001(19) 0.001(2) 0.003(2)
  C3 0.041(3) 0.034(2) 0.054(3) 0.000(2) 0.015(2) 0.010(2)
  C4 0.039(3) 0.029(2) 0.063(4) -0.005(2) 0.022(3) -0.001(2)
  C5 0.035(3) 0.036(3) 0.053(3) -0.005(2) 0.006(2) -0.006(2)
  C6 0.034(3) 0.031(2) 0.035(3) -0.0030(19) 0.001(2) -0.0032(18)
  C7 0.022(2) 0.029(2) 0.040(3) -0.006(2) 0.0011(17) 0.005(2)
  C8 0.033(3) 0.037(3) 0.044(3) -0.0032(19) -0.005(2) 0.004(2)
  C9 0.039(3) 0.061(4) 0.046(3) -0.010(2) -0.010(2) 0.019(2)
  C10 0.047(3) 0.038(3) 0.083(4) -0.004(2) -0.020(3) 0.029(3)
  C11 0.044(3) 0.035(3) 0.086(5) 0.003(2) -0.005(3) 0.012(3)
  C12 0.037(3) 0.030(2) 0.050(3) -0.0004(19) 0.001(2) 0.005(2)
  C13 0.026(2) 0.028(2) 0.024(2) 0.0020(17) -0.0007(18) -0.0003(16)
  C14 0.036(3) 0.026(2) 0.041(3) -0.0056(19) 0.003(2) -0.0007(19)
  C15 0.044(3) 0.021(2) 0.045(3) 0.002(2) 0.004(2) 0.0019(19)
  C16 0.031(2) 0.032(2) 0.029(2) 0.0005(19) -0.0044(19) -0.0056(18)
  C17 0.039(3) 0.038(3) 0.032(2) 0.010(2) -0.003(2) -0.0044(19)
  C18 0.027(2) 0.052(3) 0.031(2) 0.007(2) 0.004(2) -0.0040(18)
  C19 0.033(3) 0.046(3) 0.027(2) -0.0052(19) 0.0085(19) -0.0011(18)
  C20 0.036(2) 0.031(2) 0.026(2) -0.0002(19) 0.0075(18) 0.0007(18)
  C21 0.032(2) 0.023(2) 0.024(2) -0.0001(18) -0.0003(18) -0.0038(16)
  C22 0.027(2) 0.023(2) 0.020(2) -0.0028(17) -0.0009(17) -0.0042(16)
  C23 0.0206(19) 0.023(2) 0.024(2) 0.0014(16) 0.0028(16) 0.0014(17)
  C24 0.024(2) 0.028(2) 0.031(2) -0.0054(17) 0.0008(18) 0.0013(18)
  C25 0.037(2) 0.038(2) 0.030(2) -0.003(2) 0.0029(18) -0.0033(18)
  C26 0.061(3) 0.050(3) 0.023(2) -0.003(2) -0.004(2) -0.0045(19)
  C27 0.071(4) 0.055(3) 0.027(3) 0.004(3) -0.003(2) 0.013(2)
  C28 0.052(3) 0.042(3) 0.033(3) 0.005(2) -0.004(2) 0.009(2)
  C29 0.029(2) 0.029(2) 0.032(2) 0.0001(18) -0.002(2) 0.0045(18)
  C30 0.030(2) 0.025(2) 0.040(3) 0.0048(18) 0.004(2) -0.0005(18)
  C31 0.028(2) 0.023(2) 0.029(2) -0.0038(17) 0.0029(19) 0.0012(17)
  C32 0.022(2) 0.029(2) 0.024(2) -0.0010(17) 0.0035(17) 0.0009(17)
  C33 0.037(3) 0.043(3) 0.031(2) 0.000(2) 0.005(2) -0.0044(19)
  C34 0.064(3) 0.040(3) 0.033(3) 0.012(2) -0.001(2) -0.011(2)
  C35 0.076(4) 0.029(3) 0.042(3) 0.004(3) -0.024(3) -0.014(2)
  C36 0.056(3) 0.040(3) 0.049(3) -0.009(2) -0.016(3) -0.003(2)
  C37 0.039(3) 0.031(2) 0.037(3) -0.0012(19) -0.006(2) -0.0001(19)
  C38 0.041(2) 0.031(2) 0.020(2) -0.0010(18) -0.003(2) 0.0008(18)
  C39 0.029(2) 0.034(2) 0.021(2) 0.0028(18) -0.0017(17) -0.0066(17)
  C40 0.035(2) 0.048(2) 0.028(2) -0.002(2) 0.0012(18) -0.004(2)
  C41 0.031(3) 0.081(3) 0.037(2) 0.009(3) 0.004(2) -0.015(2)
  C42 0.043(3) 0.063(3) 0.042(3) 0.027(3) -0.010(3) -0.016(2)
  C43 0.052(3) 0.043(3) 0.036(3) 0.015(2) -0.008(3) -0.004(2)
  C44 0.043(3) 0.031(2) 0.026(2) 0.0020(19) -0.001(2) -0.0053(19)
  C45 0.064(3) 0.069(3) 0.021(2) -0.005(3) 0.013(2) -0.0043(19)
  C46 0.056(7) 0.046(8) 0.027(5) -0.001(6) 0.012(5) 0.009(5)
  C46' 0.050(8) 0.048(10) 0.037(6) -0.002(6) 0.010(5) -0.002(5)
  C47 0.063(4) 0.064(4) 0.047(3) -0.012(3) 0.029(3) 0.007(3)
  S2 0.0633(11) 0.0567(9) 0.0691(11) 0.0066(8) 0.0052(8) 0.0198(7)
  O1 0.062(3) 0.098(3) 0.084(3) -0.019(2) 0.015(2) 0.007(2)
  O2 0.059(3) 0.149(5) 0.122(4) -0.025(3) -0.007(3) -0.008(4)
  O3 0.196(6) 0.062(3) 0.123(5) 0.045(3) 0.023(4) 0.016(3)
  C48 0.131(8) 0.104(6) 0.098(7) 0.037(6) 0.011(7) 0.043(6)
  F1 0.208(7) 0.222(7) 0.122(4) 0.037(5) 0.083(5) 0.088(4)
  F2 0.166(6) 0.287(9) 0.089(4) 0.042(6) -0.046(4) -0.016(4)
  F3 0.338(9) 0.106(4) 0.147(5) 0.089(5) 0.028(6) 0.066(4)
  C49 0.062(5) 0.097(6) 0.220(11) 0.013(4) -0.002(6) -0.067(6)
  Cl1 0.269(4) 0.1246(18) 0.155(2) 0.112(2) 0.100(2) 0.0565(16)
  Cl2 0.0806(13) 0.0549(10) 0.161(2) -0.0108(9) -0.0249(13) 0.0050(10)
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
  Pd1 C46' . 2.141(10) yes
  Pd1 C45 . 2.164(4) yes
  Pd1 C47 . 2.176(5) yes
  Pd1 C46 . 2.177(9) yes
  Pd1 P2 . 2.3000(11) yes
  Pd1 P1 . 2.3023(11) yes
  P1 C7 . 1.815(4) no
  P1 C1 . 1.827(4) no
  P1 C13 . 1.839(4) no
  P2 C39 . 1.809(4) no
  P2 C38 . 1.825(4) no
  P2 C32 . 1.840(4) no
  C1 C6 . 1.382(6) no
  C1 C2 . 1.398(6) no
  C2 C3 . 1.376(6) no
  C2 H2 . 0.9500 no
  C3 C4 . 1.366(7) no
  C3 H3 . 0.9500 no
  C4 C5 . 1.373(6) no
  C4 H4 . 0.9500 no
  C5 C6 . 1.390(6) no
  C5 H5 . 0.9500 no
  C6 H6 . 0.9500 no
  C7 C8 . 1.384(6) no
  C7 C12 . 1.388(6) no
  C8 C9 . 1.398(6) no
  C8 H8 . 0.9500 no
  C9 C10 . 1.370(7) no
  C9 H9 . 0.9500 no
  C10 C11 . 1.383(7) no
  C10 H10 . 0.9500 no
  C11 C12 . 1.376(6) no
  C11 H11 . 0.9500 no
  C12 H12 . 0.9500 no
  C13 C22 . 1.389(5) no
  C13 C14 . 1.420(5) no
  C14 C15 . 1.362(6) no
  C14 H14 . 0.9500 no
  C15 C16 . 1.398(6) no
  C15 H15 . 0.9500 no
  C16 C17 . 1.420(6) no
  C16 C21 . 1.428(5) no
  C17 C18 . 1.373(6) no
  C17 H17 . 0.9500 no
  C18 C19 . 1.399(6) no
  C18 H18 . 0.9500 no
  C19 C20 . 1.378(6) no
  C19 H19 . 0.9500 no
  C20 C21 . 1.415(5) no
  C20 H20 . 0.9500 no
  C21 C22 . 1.436(6) no
  C22 C23 . 1.503(5) no
  C23 C32 . 1.386(5) no
  C23 C24 . 1.434(5) no
  C24 C29 . 1.423(5) no
  C24 C25 . 1.424(5) no
  C25 C26 . 1.370(6) no
  C25 H25 . 0.9500 no
  C26 C27 . 1.401(6) no
  C26 H26 . 0.9500 no
  C27 C28 . 1.352(6) no
  C27 H27 . 0.9500 no
  C28 C29 . 1.411(6) no
  C28 H28 . 0.9500 no
  C29 C30 . 1.411(6) no
  C30 C31 . 1.347(6) no
  C30 H30 . 0.9500 no
  C31 C32 . 1.417(5) no
  C31 H31 . 0.9500 no
  C33 C38 . 1.386(6) no
  C33 C34 . 1.386(6) no
  C33 H33 . 0.9500 no
  C34 C35 . 1.375(7) no
  C34 H34 . 0.9500 no
  C35 C36 . 1.374(7) no
  C35 H35 . 0.9500 no
  C36 C37 . 1.410(6) no
  C36 H36 . 0.9500 no
  C37 C38 . 1.397(6) no
  C37 H37 . 0.9500 no
  C39 C40 . 1.387(6) no
  C39 C44 . 1.397(5) no
  C40 C41 . 1.388(6) no
  C40 H40 . 0.9500 no
  C41 C42 . 1.378(6) no
  C41 H41 . 0.9500 no
  C42 C43 . 1.362(7) no
  C42 H42 . 0.9500 no
  C43 C44 . 1.394(6) no
  C43 H43 . 0.9500 no
  C44 H44 . 0.9500 no
  C45 C46' . 1.303(14) no
  C45 C46 . 1.330(13) no
  C45 H45A . 0.9900 no
  C45 H45B . 0.9900 no
  C45 H45C . 0.9900 no
  C45 H45D . 0.9900 no
  C46 C47 . 1.325(13) no
  C46 H46A . 1.0000 no
  C46' C47 . 1.308(13) no
  C46' H46B . 1.0000 no
  C47 H47A . 0.9900 no
  C47 H47B . 0.9900 no
  C47 H47C . 0.9900 no
  C47 H47D . 0.9900 no
  S2 O3 . 1.419(5) no
  S2 O1 . 1.425(4) no
  S2 O2 . 1.436(5) no
  S2 C48 . 1.777(8) no
  C48 F2 . 1.293(11) no
  C48 F3 . 1.302(9) no
  C48 F1 . 1.335(9) no
  C49 Cl1 . 1.722(9) no
  C49 Cl2 . 1.727(9) no
  C49 H49A . 0.9900 no
  C49 H49B . 0.9900 no