#------------------------------------------------------------------------------
#$Date: 2009-11-18 14:56:34 +0000 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012766.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_2012766
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  m355
_journal_page_last  m357
_publ_section_title
;
cis-Dichloro[tris(diphenylphosphinoethyl)amine]ruthenium(II)--chloroform--water
(1/2.5/1)
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'Anzellotti, Atilio'
  'Brice\~no, Alexander'
  'Delgado, Gerzon'
  'D\'iaz de Delgado, Graciela'
  'Fontal, Bernardo'
_chemical_formula_moiety  'C42 H42 Cl2 N1 P3 Ru1, 2.5C1 H1 Cl3, H2 O'
_chemical_formula_sum            'C44.4 H46.5 Cl9.5 N O P3 Ru'
_[local]_cod_chemical_formula_sum_orig 'C44.40 H46.50 Cl9.50 N O P3 Ru'
_chemical_formula_iupac  '[Ru Cl2 (C42 H42 N1 P3)], 2.5C1 H1 Cl3, H2 O'
_chemical_formula_weight  1140.88
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  17.541(2)
_cell_length_b  12.1120(10)
_cell_length_c  24.950(3)
_cell_angle_alpha  90.00
_cell_angle_beta  109.260(10)
_cell_angle_gamma  90.00
_cell_volume  5004.1(9)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.514
_diffrn_ambient_temperature  293(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
  Ru -0.33330(4) 0.84994(6) -0.24476(3) 0.0334(2) Uani d . 1 . . Ru
  Cl1 -0.25206(13) 0.7588(2) -0.29487(9) 0.0476(6) Uani d . 1 . . Cl
  Cl2 -0.40038(14) 0.67090(18) -0.24200(10) 0.0461(6) Uani d . 1 . . Cl
  P1 -0.45084(13) 0.88285(19) -0.32270(9) 0.0377(5) Uani d . 1 . . P
  P2 -0.24359(14) 0.8031(2) -0.15485(9) 0.0385(5) Uani d . 1 . . P
  P3 -0.28817(14) 1.02386(19) -0.24611(9) 0.0380(5) Uani d . 1 . . P
  N -0.4058(4) 0.9222(6) -0.1972(3) 0.0385(17) Uani d . 1 . . N
  C11 -0.4602(5) 0.9915(8) -0.3766(3) 0.043(2) Uani d . 1 . . C
  C12 -0.4130(5) 0.9771(8) -0.4109(4) 0.048(2) Uani d . 1 . . C
  H12 -0.3795 0.9159 -0.4061 0.058 Uiso calc R 1 . . H
  C13 -0.4161(6) 1.0546(9) -0.4524(4) 0.058(3) Uani d . 1 . . C
  H13 -0.3832 1.0463 -0.4748 0.069 Uiso calc R 1 . . H
  C14 -0.4672(7) 1.1435(9) -0.4608(4) 0.063(3) Uani d . 1 . . C
  H14 -0.4705 1.1937 -0.4897 0.075 Uiso calc R 1 . . H
  C15 -0.5139(7) 1.1581(9) -0.4262(4) 0.066(3) Uani d . 1 . . C
  H15 -0.5474 1.2194 -0.4312 0.079 Uiso calc R 1 . . H
  C16 -0.5111(6) 1.0819(8) -0.3840(4) 0.055(3) Uani d . 1 . . C
  H16 -0.5429 1.0913 -0.3610 0.066 Uiso calc R 1 . . H
  C21 -0.5006(5) 0.7707(8) -0.3719(4) 0.043(2) Uani d . 1 . . C
  C22 -0.5832(6) 0.7809(9) -0.4029(4) 0.058(3) Uani d . 1 . . C
  H22 -0.6136 0.8405 -0.3980 0.069 Uiso calc R 1 . . H
  C23 -0.6176(8) 0.6957(12) -0.4420(4) 0.078(4) Uani d . 1 . . C
  H23 -0.6726 0.6994 -0.4621 0.093 Uiso calc R 1 . . H
  C24 -0.5758(9) 0.6090(11) -0.4520(5) 0.077(4) Uani d . 1 . . C
  H24 -0.6005 0.5559 -0.4791 0.092 Uiso calc R 1 . . H
  C25 -0.4951(8) 0.6023(9) -0.4205(5) 0.067(3) Uani d . 1 . . C
  H25 -0.4654 0.5425 -0.4262 0.080 Uiso calc R 1 . . H
  C26 -0.4562(7) 0.6816(8) -0.3805(4) 0.053(3) Uani d . 1 . . C
  H26 -0.4016 0.6750 -0.3599 0.063 Uiso calc R 1 . . H
  C31 -0.2439(5) 0.6595(7) -0.1324(4) 0.044(2) Uani d . 1 . . C
  C32 -0.2608(6) 0.6265(9) -0.0849(4) 0.056(3) Uani d . 1 . . C
  H32 -0.2746 0.6799 -0.0629 0.068 Uiso calc R 1 . . H
  C33 -0.2582(7) 0.5169(10) -0.0682(5) 0.073(3) Uani d . 1 . . C
  H33 -0.2702 0.4972 -0.0358 0.088 Uiso calc R 1 . . H
  C34 -0.2377(7) 0.4395(10) -0.1000(6) 0.078(4) Uani d . 1 . . C
  H34 -0.2349 0.3658 -0.0891 0.093 Uiso calc R 1 . . H
  C35 -0.2210(7) 0.4675(10) -0.1480(6) 0.074(3) Uani d . 1 . . C
  H35 -0.2075 0.4134 -0.1697 0.088 Uiso calc R 1 . . H
  C36 -0.2245(6) 0.5782(8) -0.1640(5) 0.060(3) Uani d . 1 . . C
  H36 -0.2134 0.5973 -0.1967 0.072 Uiso calc R 1 . . H
  C41 -0.1348(6) 0.8266(7) -0.1261(4) 0.045(2) Uani d . 1 . . C
  C42 -0.0966(6) 0.8716(8) -0.0720(4) 0.057(3) Uani d . 1 . . C
  H42 -0.1271 0.8970 -0.0503 0.068 Uiso calc R 1 . . H
  C43 -0.0137(7) 0.8779(9) -0.0514(5) 0.069(3) Uani d . 1 . . C
  H43 0.0115 0.9074 -0.0155 0.083 Uiso calc R 1 . . H
  C44 0.0322(7) 0.8417(11) -0.0825(5) 0.077(4) Uani d . 1 . . C
  H44 0.0881 0.8463 -0.0677 0.093 Uiso calc R 1 . . H
  C45 -0.0052(6) 0.7972(9) -0.1371(5) 0.063(3) Uani d . 1 . . C
  H45 0.0255 0.7728 -0.1589 0.075 Uiso calc R 1 . . H
  C46 -0.0881(6) 0.7908(8) -0.1574(4) 0.051(2) Uani d . 1 . . C
  H46 -0.1133 0.7615 -0.1933 0.061 Uiso calc R 1 . . H
  C51 -0.1967(5) 1.0754(8) -0.1911(4) 0.045(2) Uani d . 1 . . C
  C52 -0.1220(6) 1.0506(8) -0.1956(5) 0.056(3) Uani d . 1 . . C
  H52 -0.1192 1.0080 -0.2259 0.067 Uiso calc R 1 . . H
  C53 -0.0507(6) 1.0883(10) -0.1555(5) 0.067(3) Uani d . 1 . . C
  H53 -0.0010 1.0695 -0.1587 0.081 Uiso calc R 1 . . H
  C54 -0.0543(7) 1.1532(10) -0.1115(5) 0.071(3) Uani d . 1 . . C
  H54 -0.0071 1.1800 -0.0850 0.085 Uiso calc R 1 . . H
  C55 -0.1264(7) 1.1777(9) -0.1068(4) 0.063(3) Uani d . 1 . . C
  H55 -0.1284 1.2205 -0.0764 0.075 Uiso calc R 1 . . H
  C56 -0.1981(6) 1.1410(8) -0.1462(4) 0.055(3) Uani d . 1 . . C
  H56 -0.2472 1.1606 -0.1423 0.066 Uiso calc R 1 . . H
  C61 -0.2705(6) 1.0884(9) -0.3081(4) 0.050(2) Uani d . 1 . . C
  C62 -0.2948(7) 1.1965(9) -0.3249(5) 0.064(3) Uani d . 1 . . C
  H62 -0.3245 1.2357 -0.3065 0.076 Uiso calc R 1 . . H
  C63 -0.2752(8) 1.2449(11) -0.3681(5) 0.078(4) Uani d . 1 . . C
  H63 -0.2918 1.3166 -0.3796 0.094 Uiso calc R 1 . . H
  C64 -0.2307(8) 1.1860(12) -0.3943(5) 0.082(4) Uani d . 1 . . C
  H64 -0.2182 1.2181 -0.4242 0.098 Uiso calc R 1 . . H
  C65 -0.2051(7) 1.0842(12) -0.3781(5) 0.075(3) Uani d . 1 . . C
  H65 -0.1727 1.0483 -0.3956 0.090 Uiso calc R 1 . . H
  C66 -0.2255(6) 1.0304(10) -0.3358(4) 0.058(3) Uani d . 1 . . C
  H66 -0.2097 0.9577 -0.3260 0.069 Uiso calc R 1 . . H
  C71 -0.4924(6) 0.8907(8) -0.2246(4) 0.049(2) Uani d . 1 . . C
  H711 -0.5248 0.9266 -0.2049 0.059 Uiso calc R 1 . . H
  H712 -0.4980 0.8115 -0.2214 0.059 Uiso calc R 1 . . H
  C72 -0.5237(5) 0.9234(8) -0.2873(4) 0.046(2) Uani d . 1 . . C
  H721 -0.5321 1.0026 -0.2905 0.055 Uiso calc R 1 . . H
  H722 -0.5751 0.8876 -0.3058 0.055 Uiso calc R 1 . . H
  C81 -0.3793(6) 0.8758(8) -0.1379(4) 0.046(2) Uani d . 1 . . C
  H811 -0.3970 0.7997 -0.1392 0.055 Uiso calc R 1 . . H
  H812 -0.4047 0.9173 -0.1151 0.055 Uiso calc R 1 . . H
  C82 -0.2879(6) 0.8808(8) -0.1100(4) 0.047(2) Uani d . 1 . . C
  H821 -0.2722 0.8487 -0.0723 0.056 Uiso calc R 1 . . H
  H822 -0.2696 0.9568 -0.1067 0.056 Uiso calc R 1 . . H
  C91 -0.3996(6) 1.0476(7) -0.1921(4) 0.042(2) Uani d . 1 . . C
  H911 -0.4525 1.0765 -0.1953 0.050 Uiso calc R 1 . . H
  H912 -0.3636 1.0657 -0.1543 0.050 Uiso calc R 1 . . H
  C92 -0.3702(5) 1.1060(7) -0.2344(4) 0.044(2) Uani d . 1 . . C
  H921 -0.3503 1.1788 -0.2204 0.053 Uiso calc R 1 . . H
  H922 -0.4142 1.1147 -0.2699 0.053 Uiso calc R 1 . . H
  O 0.3225(8) 0.5235(11) 0.3028(6) 0.185(7) Uani d . 1 . . O
  H1O 0.2714 0.5244 0.2880 0.222 Uiso d RD 1 . . H
  H2O 0.3406 0.4743 0.2859 0.222 Uiso d RD 1 . . H
  C1A 0.0398(2) 0.6052(5) 0.2053(3) 0.095(4) Uiso d D 1 . . C
  H1A 0.0435 0.6122 0.1671 0.114 Uiso calc R 1 A 1 H
  Cl1A 0.0416(5) 0.4661(6) 0.2247(4) 0.155(3) Uiso d PD 0.70 B 1 Cl
  Cl2A 0.1205(3) 0.6730(5) 0.2550(2) 0.1021(17) Uiso d PD 0.70 B 1 Cl
  Cl3A -0.0460(3) 0.6736(7) 0.2094(4) 0.1068(18) Uiso d PD 0.70 B 1 Cl
  Cl11 0.0128(12) 0.4700(7) 0.1820(9) 0.155(3) Uiso d PD 0.30 B 2 Cl
  Cl21 0.1220(6) 0.6264(13) 0.2672(4) 0.1021(17) Uiso d PD 0.30 B 2 Cl
  Cl31 -0.0566(6) 0.6554(17) 0.1983(9) 0.1068(18) Uiso d PD 0.30 B 2 Cl
  C2B 0.2345(3) 0.3280(6) 0.4177(3) 0.092(4) Uiso d D 1 . . C
  H2B 0.2366 0.3101 0.3799 0.110 Uiso calc R 1 C 1 H
  Cl1B 0.3322(3) 0.3360(7) 0.4668(3) 0.100(2) Uiso d PD 0.60 D 1 Cl
  Cl2B 0.1742(5) 0.2324(7) 0.4378(4) 0.128(3) Uiso d PD 0.60 D 1 Cl
  Cl3B 0.1844(8) 0.4536(8) 0.4160(6) 0.194(5) Uiso d PD 0.60 D 1 Cl
  Cl12 0.3246(3) 0.2772(7) 0.4658(3) 0.071(2) Uiso d PD 0.40 D 2 Cl
  Cl22 0.1556(6) 0.2898(12) 0.4422(5) 0.124(4) Uiso d PD 0.40 D 2 Cl
  Cl32 0.2358(13) 0.4725(6) 0.4202(8) 0.191(7) Uiso d PD 0.40 D 2 Cl
  C3C 0.0000 0.5000 0.0000 0.045(16) Uiso d SPD 0.20 . 1 C
  H3CA 0.0442 0.5137 0.0342 0.054 Uiso d PR 0.20 . 1 H
  Cl1C -0.0495(16) 0.6276(11) -0.0124(13) 0.140(9) Uiso d PD 0.20 . 1 Cl
  Cl2C 0.0464(17) 0.427(3) -0.0413(12) 0.166(12) Uiso d PD 0.20 . 1 Cl
  Cl3C -0.0618(12) 0.412(2) 0.0232(11) 0.132(8) Uiso d PD 0.20 . 1 Cl
  C3CA 0.0402(13) 0.4921(13) 0.0224(7) 0.065(10) Uiso d PD 0.30 . 2 C
  H3CB 0.0961 0.4898 0.0455 0.078 Uiso d PR 0.30 . 2 H
  Cl13 0.0097(15) 0.3889(17) -0.0293(10) 0.166(8) Uiso d PD 0.30 . 2 Cl
  Cl23 0.0090(13) 0.6153(13) -0.0151(8) 0.138(6) Uiso d PD 0.30 . 2 Cl
  Cl33 -0.0282(15) 0.479(3) 0.0597(10) 0.196(9) Uiso d PD 0.30 . 2 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
  Ru 0.0347(4) 0.0352(4) 0.0323(4) 0.0004(3) 0.0139(3) -0.0023(3)
  Cl1 0.0478(13) 0.0558(14) 0.0461(13) 0.0014(11) 0.0248(11) -0.0108(11)
  Cl2 0.0498(13) 0.0391(13) 0.0519(13) -0.0073(10) 0.0201(11) 0.0001(10)
  P1 0.0362(12) 0.0396(13) 0.0381(12) -0.0003(10) 0.0134(10) -0.0024(10)
  P2 0.0417(13) 0.0419(13) 0.0320(12) 0.0033(10) 0.0122(10) 0.0012(10)
  P3 0.0400(13) 0.0355(13) 0.0369(12) -0.0024(10) 0.0106(10) -0.0010(10)
  N 0.034(4) 0.045(4) 0.039(4) 0.003(3) 0.015(3) 0.003(3)
  C11 0.046(5) 0.049(6) 0.031(4) -0.017(5) 0.009(4) -0.002(4)
  C12 0.044(5) 0.058(6) 0.037(5) -0.003(5) 0.007(4) 0.004(5)
  C13 0.059(6) 0.073(8) 0.045(6) -0.009(6) 0.021(5) -0.005(5)
  C14 0.082(8) 0.052(6) 0.046(6) -0.006(6) 0.010(5) 0.014(5)
  C15 0.076(8) 0.062(7) 0.052(6) 0.016(6) 0.013(6) 0.018(6)
  C16 0.056(6) 0.054(6) 0.054(6) 0.016(5) 0.016(5) 0.009(5)
  C21 0.044(5) 0.045(5) 0.036(5) -0.004(4) 0.009(4) -0.003(4)
  C22 0.054(6) 0.067(7) 0.051(6) -0.013(5) 0.015(5) -0.003(5)
  C23 0.084(9) 0.104(10) 0.037(6) -0.049(8) 0.008(6) -0.005(6)
  C24 0.119(12) 0.069(8) 0.046(6) -0.035(8) 0.030(7) -0.014(6)
  C25 0.091(9) 0.051(7) 0.066(7) -0.002(6) 0.034(7) -0.009(6)
  C26 0.065(7) 0.055(6) 0.041(5) -0.018(5) 0.022(5) -0.008(4)
  C31 0.042(5) 0.038(5) 0.050(5) 0.002(4) 0.014(4) 0.001(4)
  C32 0.065(7) 0.056(7) 0.056(6) 0.005(5) 0.030(5) 0.006(5)
  C33 0.079(8) 0.073(8) 0.071(8) 0.003(7) 0.027(7) 0.024(7)
  C34 0.069(8) 0.054(7) 0.118(11) 0.012(6) 0.042(8) 0.021(7)
  C35 0.073(8) 0.054(7) 0.110(10) 0.011(6) 0.051(8) 0.005(7)
  C36 0.070(7) 0.046(6) 0.071(7) 0.008(5) 0.034(6) 0.000(5)
  C41 0.056(6) 0.038(5) 0.040(5) 0.014(4) 0.014(4) 0.001(4)
  C42 0.068(7) 0.051(6) 0.046(6) 0.007(5) 0.012(5) 0.000(5)
  C43 0.055(7) 0.065(8) 0.060(7) -0.004(6) -0.020(6) -0.012(6)
  C44 0.045(6) 0.087(9) 0.085(9) -0.005(7) 0.002(6) 0.002(7)
  C45 0.039(6) 0.068(7) 0.079(8) 0.001(5) 0.017(5) -0.008(6)
  C46 0.046(6) 0.051(6) 0.054(6) 0.004(5) 0.015(5) -0.006(5)
  C51 0.044(5) 0.049(6) 0.036(5) -0.005(4) 0.005(4) 0.005(4)
  C52 0.051(6) 0.048(6) 0.066(7) -0.002(5) 0.016(5) 0.002(5)
  C53 0.040(6) 0.085(8) 0.066(7) -0.006(6) 0.003(5) 0.011(7)
  C54 0.060(7) 0.062(7) 0.073(8) -0.013(6) -0.001(6) -0.010(6)
  C55 0.062(7) 0.055(7) 0.055(6) 0.000(5) -0.002(5) -0.015(5)
  C56 0.053(6) 0.047(6) 0.055(6) -0.002(5) 0.005(5) -0.012(5)
  C61 0.044(5) 0.061(7) 0.041(5) -0.019(5) 0.008(4) 0.003(5)
  C62 0.062(7) 0.054(7) 0.065(7) -0.013(5) 0.009(6) 0.014(6)
  C63 0.079(9) 0.069(8) 0.068(8) -0.020(7) 0.001(7) 0.022(7)
  C64 0.080(9) 0.105(11) 0.065(8) -0.012(8) 0.030(7) 0.029(8)
  C65 0.067(8) 0.102(10) 0.062(7) -0.012(7) 0.031(6) 0.017(7)
  C66 0.062(7) 0.070(7) 0.046(6) 0.000(6) 0.025(5) 0.012(5)
  C71 0.051(6) 0.053(6) 0.052(6) 0.002(5) 0.029(5) 0.001(5)
  C72 0.042(5) 0.052(6) 0.043(5) -0.001(5) 0.013(4) -0.006(4)
  C81 0.060(6) 0.047(6) 0.036(5) 0.008(5) 0.023(4) -0.001(4)
  C82 0.056(6) 0.052(6) 0.035(5) 0.016(5) 0.018(4) 0.000(4)
  C91 0.047(5) 0.040(5) 0.040(5) 0.009(4) 0.016(4) -0.009(4)
  C92 0.048(5) 0.033(5) 0.049(5) 0.002(4) 0.012(4) -0.005(4)
  O 0.149(11) 0.149(12) 0.234(16) 0.028(10) 0.032(11) -0.076(11)
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
  Ru N . 2.188(7) y
  Ru P3 . 2.254(2) y
  Ru P2 . 2.346(2) y
  Ru P1 . 2.355(2) y
  Ru Cl1 . 2.447(2) y
  Ru Cl2 . 2.479(2) y
  P1 C72 . 1.844(9) y
  P1 C21 . 1.846(9) y
  P1 C11 . 1.850(9) y
  P2 C82 . 1.820(8) y
  P2 C41 . 1.827(10) y
  P2 C31 . 1.828(9) y
  P3 C51 . 1.842(9) y
  P3 C61 . 1.848(10) y
  P3 C92 . 1.849(9) y
  N C71 . 1.494(11) y
  N C81 . 1.507(10) y
  N C91 . 1.524(11) y
  C11 C12 . 1.382(12) n
  C11 C16 . 1.386(13) n
  C12 C13 . 1.387(13) n
  C12 H12 . 0.9300 n
  C13 C14 . 1.373(15) n
  C13 H13 . 0.9300 n
  C14 C15 . 1.383(15) n
  C14 H14 . 0.9300 n
  C15 C16 . 1.388(14) n
  C15 H15 . 0.9300 n
  C16 H16 . 0.9300 n
  C21 C26 . 1.388(13) n
  C21 C22 . 1.406(13) n
  C22 C23 . 1.410(15) n
  C22 H22 . 0.9300 n
  C23 C24 . 1.352(18) n
  C23 H23 . 0.9300 n
  C24 C25 . 1.376(17) n
  C24 H24 . 0.9300 n
  C25 C26 . 1.391(14) n
  C25 H25 . 0.9300 n
  C26 H26 . 0.9300 n
  C31 C32 . 1.373(13) n
  C31 C36 . 1.373(13) n
  C32 C33 . 1.388(15) n
  C32 H32 . 0.9300 n
  C33 C34 . 1.352(17) n
  C33 H33 . 0.9300 n
  C34 C35 . 1.364(16) n
  C34 H34 . 0.9300 n
  C35 C36 . 1.394(15) n
  C35 H35 . 0.9300 n
  C36 H36 . 0.9300 n
  C41 C46 . 1.375(12) n
  C41 C42 . 1.402(13) n
  C42 C43 . 1.375(14) n
  C42 H42 . 0.9300 n
  C43 C44 . 1.361(16) n
  C43 H43 . 0.9300 n
  C44 C45 . 1.410(16) n
  C44 H44 . 0.9300 n
  C45 C46 . 1.375(13) n
  C45 H45 . 0.9300 n
  C46 H46 . 0.9300 n
  C51 C56 . 1.380(13) n
  C51 C52 . 1.385(13) n
  C52 C53 . 1.394(14) n
  C52 H52 . 0.9300 n
  C53 C54 . 1.369(16) n
  C53 H53 . 0.9300 n
  C54 C55 . 1.341(15) n
  C54 H54 . 0.9300 n
  C55 C56 . 1.389(13) n
  C55 H55 . 0.9300 n
  C56 H56 . 0.9300 n
  C61 C62 . 1.397(14) n
  C61 C66 . 1.399(14) n
  C62 C63 . 1.367(15) n
  C62 H62 . 0.9300 n
  C63 C64 . 1.372(18) n
  C63 H63 . 0.9300 n
  C64 C65 . 1.328(18) n
  C64 H64 . 0.9300 n
  C65 C66 . 1.384(14) n
  C65 H65 . 0.9300 n
  C66 H66 . 0.9300 n
  C71 C72 . 1.528(12) n
  C71 H711 . 0.9700 n
  C71 H712 . 0.9700 n
  C72 H721 . 0.9700 n
  C72 H722 . 0.9700 n
  C81 C82 . 1.523(13) n
  C81 H811 . 0.9700 n
  C81 H812 . 0.9700 n
  C82 H821 . 0.9700 n
  C82 H822 . 0.9700 n
  C91 C92 . 1.498(12) n
  C91 H911 . 0.9700 n
  C91 H912 . 0.9700 n
  C92 H921 . 0.9700 n
  C92 H922 . 0.9700 n
  O H1O . 0.8495 n
  O H2O . 0.8494 n
  C1A Cl11 . 1.7494(10) n
  C1A Cl31 . 1.7496(10) n
  C1A Cl2A . 1.7497(11) n
  C1A Cl21 . 1.7499(11) n
  C1A Cl3A . 1.7503(10) n
  C1A Cl1A . 1.7506(10) n
  C1A H1A . 0.9800 n
  C2B Cl22 . 1.7495(10) n
  C2B Cl1B . 1.7498(11) n
  C2B Cl3B . 1.7499(10) n
  C2B Cl12 . 1.7501(11) n
  C2B Cl32 . 1.7503(11) n
  C2B Cl2B . 1.7505(10) n
  C2B H2B . 0.9800 n
  C3C Cl1C 3_565 1.7496(10) n
  C3C Cl1C . 1.7496(10) n
  C3C Cl2C . 1.7500(10) n
  C3C Cl2C 3_565 1.7500(10) n
  C3C Cl3C 3_565 1.7500(10) n
  C3C Cl3C . 1.7500(10) n
  C3C H3CA . 0.9600 n
  Cl1C Cl2C 3_565 1.48(4) n
  Cl1C Cl3C 3_565 2.11(3) n
  Cl2C Cl1C 3_565 1.48(4) n
  Cl2C Cl3C 3_565 2.00(4) n
  Cl3C Cl2C 3_565 2.00(4) n
  Cl3C Cl1C 3_565 2.11(3) n
  C3CA C3CA 3_565 1.50(4) n
  C3CA Cl23 3_565 1.54(3) n
  C3CA Cl13 3_565 1.72(3) n
  C3CA Cl13 . 1.7500(10) n
  C3CA Cl23 . 1.7500(10) n
  C3CA Cl33 . 1.7500(10) n
  C3CA Cl33 3_565 2.02(3) n
  C3CA H3CA . 0.3817 n
  C3CA H3CB . 0.9600 n
  Cl13 Cl23 3_565 1.26(3) n
  Cl13 C3CA 3_565 1.72(3) n
  Cl13 Cl33 3_565 1.85(3) n
  Cl23 Cl13 3_565 1.26(3) n
  Cl23 C3CA 3_565 1.54(3) n
  Cl23 Cl33 3_565 1.70(3) n
  Cl23 H3CA . 1.7052 n
  Cl33 Cl23 3_565 1.70(3) n
  Cl33 Cl13 3_565 1.85(3) n
  Cl33 C3CA 3_565 2.02(3) n
  Cl33 H3CA . 1.6523 n