#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/27/2012766.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2012766
loop_
_publ_author_name
'Anzellotti, Atilio'
'Briceño, Alexander'
'Delgado, Gerzon'
'Díaz de Delgado, Graciela'
'Fontal, Bernardo'
_publ_section_title
;cis-Dichloro[tris(diphenylphosphinoethyl)amine]ruthenium(II)--chloroform--water
 (1/2.5/1)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m355
_journal_page_last               m357
_journal_paper_doi               10.1107/S0108270102008004
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac
'[Ru Cl2 (C42 H42 N1 P3)], 2.5C1 H1 Cl3, H2 O'
_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'
_chemical_formula_weight         1140.88
_chemical_name_systematic
;
cis-dicloro [tris-(diphenylphosphinoethyl)amine] ruthenium (II)
chloform solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.260(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.541(2)
_cell_length_b                   12.1120(10)
_cell_length_c                   24.950(3)
_cell_measurement_reflns_used    80
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      10
_cell_volume                     5004.1(10)
_computing_cell_refinement       'LEAST in UCLA Crystallographic Package'
_computing_data_collection
'COLLECT in UCLA Crystallographic Package (Strouse, 1988)'
_computing_data_reduction        'REDUCE in UCLA Crystallographic Package'
_computing_molecular_graphics    'SHELXTL (Siemens, 1994)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nicolet P3/F (Crystal Logic)'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_sigmaI/netI    0.1143
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            10018
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.89
_diffrn_standards_decay_%        10
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.951
_exptl_absorpt_correction_T_max  0.827
_exptl_absorpt_correction_T_min  0.718
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2314
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.011
_refine_diff_density_min         -1.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         8811
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1696
_refine_ls_R_factor_gt           0.0797
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0838P)²+23.3179P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1807
_refine_ls_wR_factor_ref         0.2233
_reflns_number_gt                4795
_reflns_number_total             8811
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            na1568.cif
_cod_data_source_block           I
_cod_original_cell_volume        5004.1(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C44.40 H46.50 Cl9.50 N O P3 Ru'
_cod_database_code               2012766
_cod_database_fobs_code          2012766
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'
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_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N Ru P3 . . 84.5(2) y
N Ru P2 . . 84.55(19) y
P3 Ru P2 . . 96.44(9) y
N Ru P1 . . 82.68(19) y
P3 Ru P1 . . 92.61(8) y
P2 Ru P1 . . 163.56(8) y
N Ru Cl1 . . 176.6(2) y
P3 Ru Cl1 . . 98.47(9) y
P2 Ru Cl1 . . 93.41(8) y
P1 Ru Cl1 . . 98.81(8) y
N Ru Cl2 . . 88.2(2) y
P3 Ru Cl2 . . 171.89(9) y
P2 Ru Cl2 . . 86.38(8) y
P1 Ru Cl2 . . 82.92(8) y
Cl1 Ru Cl2 . . 88.93(8) y
C72 P1 C21 . . 105.4(4) n
C72 P1 C11 . . 104.5(4) n
C21 P1 C11 . . 97.5(4) n
C72 P1 Ru . . 101.9(3) n
C21 P1 Ru . . 121.2(3) n
C11 P1 Ru . . 124.3(3) n
C82 P2 C41 . . 106.3(4) n
C82 P2 C31 . . 104.9(4) n
C41 P2 C31 . . 97.8(4) n
C82 P2 Ru . . 100.1(3) n
C41 P2 Ru . . 128.5(3) n
C31 P2 Ru . . 117.0(3) n
C51 P3 C61 . . 97.8(4) n
C51 P3 C92 . . 103.4(4) n
C61 P3 C92 . . 104.9(5) n
C51 P3 Ru . . 122.0(3) n
C61 P3 Ru . . 124.4(3) n
C92 P3 Ru . . 101.8(3) n
C71 N C81 . . 107.0(7) n
C71 N C91 . . 109.1(7) n
C81 N C91 . . 107.3(7) n
C71 N Ru . . 109.5(5) n
C81 N Ru . . 109.7(5) n
C91 N Ru . . 114.0(5) n
C12 C11 C16 . . 120.5(9) n
C12 C11 P1 . . 115.6(7) n
C16 C11 P1 . . 123.9(7) n
C11 C12 C13 . . 119.6(10) n
C11 C12 H12 . . 120.2 n
C13 C12 H12 . . 120.2 n
C14 C13 C12 . . 120.4(10) n
C14 C13 H13 . . 119.8 n
C12 C13 H13 . . 119.8 n
C13 C14 C15 . . 119.8(10) n
C13 C14 H14 . . 120.1 n
C15 C14 H14 . . 120.1 n
C14 C15 C16 . . 120.5(10) n
C14 C15 H15 . . 119.7 n
C16 C15 H15 . . 119.7 n
C11 C16 C15 . . 119.1(10) n
C11 C16 H16 . . 120.5 n
C15 C16 H16 . . 120.5 n
C26 C21 C22 . . 120.8(9) n
C26 C21 P1 . . 120.6(7) n
C22 C21 P1 . . 118.5(7) n
C21 C22 C23 . . 116.4(11) n
C21 C22 H22 . . 121.8 n
C23 C22 H22 . . 121.8 n
C24 C23 C22 . . 124.2(12) n
C24 C23 H23 . . 117.9 n
C22 C23 H23 . . 117.9 n
C23 C24 C25 . . 117.4(11) n
C23 C24 H24 . . 121.3 n
C25 C24 H24 . . 121.3 n
C24 C25 C26 . . 122.4(11) n
C24 C25 H25 . . 118.8 n
C26 C25 H25 . . 118.8 n
C21 C26 C25 . . 118.8(10) n
C21 C26 H26 . . 120.6 n
C25 C26 H26 . . 120.6 n
C32 C31 C36 . . 116.8(9) n
C32 C31 P2 . . 124.4(7) n
C36 C31 P2 . . 118.7(7) n
C31 C32 C33 . . 122.9(10) n
C31 C32 H32 . . 118.6 n
C33 C32 H32 . . 118.6 n
C34 C33 C32 . . 118.4(11) n
C34 C33 H33 . . 120.8 n
C32 C33 H33 . . 120.8 n
C33 C34 C35 . . 121.2(11) n
C33 C34 H34 . . 119.4 n
C35 C34 H34 . . 119.4 n
C34 C35 C36 . . 119.3(12) n
C34 C35 H35 . . 120.4 n
C36 C35 H35 . . 120.4 n
C31 C36 C35 . . 121.4(11) n
C31 C36 H36 . . 119.3 n
C35 C36 H36 . . 119.3 n
C46 C41 C42 . . 118.9(9) n
C46 C41 P2 . . 118.0(7) n
C42 C41 P2 . . 123.0(8) n
C43 C42 C41 . . 119.5(10) n
C43 C42 H42 . . 120.2 n
C41 C42 H42 . . 120.2 n
C44 C43 C42 . . 121.3(10) n
C44 C43 H43 . . 119.4 n
C42 C43 H43 . . 119.4 n
C43 C44 C45 . . 120.1(10) n
C43 C44 H44 . . 120.0 n
C45 C44 H44 . . 120.0 n
C46 C45 C44 . . 118.3(10) n
C46 C45 H45 . . 120.8 n
C44 C45 H45 . . 120.8 n
C41 C46 C45 . . 122.0(10) n
C41 C46 H46 . . 119.0 n
C45 C46 H46 . . 119.0 n
C56 C51 C52 . . 117.4(9) n
C56 C51 P3 . . 123.8(8) n
C52 C51 P3 . . 118.8(7) n
C51 C52 C53 . . 121.3(10) n
C51 C52 H52 . . 119.4 n
C53 C52 H52 . . 119.4 n
C54 C53 C52 . . 119.8(11) n
C54 C53 H53 . . 120.1 n
C52 C53 H53 . . 120.1 n
C55 C54 C53 . . 119.4(10) n
C55 C54 H54 . . 120.3 n
C53 C54 H54 . . 120.3 n
C54 C55 C56 . . 121.8(10) n
C54 C55 H55 . . 119.1 n
C56 C55 H55 . . 119.1 n
C51 C56 C55 . . 120.3(10) n
C51 C56 H56 . . 119.9 n
C55 C56 H56 . . 119.9 n
C62 C61 C66 . . 119.2(10) n
C62 C61 P3 . . 122.0(9) n
C66 C61 P3 . . 118.6(8) n
C63 C62 C61 . . 120.6(12) n
C63 C62 H62 . . 119.7 n
C61 C62 H62 . . 119.7 n
C62 C63 C64 . . 118.8(12) n
C62 C63 H63 . . 120.6 n
C64 C63 H63 . . 120.6 n
C65 C64 C63 . . 121.8(12) n
C65 C64 H64 . . 119.1 n
C63 C64 H64 . . 119.1 n
C64 C65 C66 . . 121.5(13) n
C64 C65 H65 . . 119.3 n
C66 C65 H65 . . 119.3 n
C65 C66 C61 . . 118.0(11) n
C65 C66 H66 . . 121.0 n
C61 C66 H66 . . 121.0 n
N C71 C72 . . 111.7(7) n
N C71 H711 . . 109.3 n
C72 C71 H711 . . 109.3 n
N C71 H712 . . 109.3 n
C72 C71 H712 . . 109.3 n
H711 C71 H712 . . 107.9 n
C71 C72 P1 . . 110.4(6) n
C71 C72 H721 . . 109.6 n
P1 C72 H721 . . 109.6 n
C71 C72 H722 . . 109.6 n
P1 C72 H722 . . 109.6 n
H721 C72 H722 . . 108.1 n
N C81 C82 . . 111.8(7) n
N C81 H811 . . 109.3 n
C82 C81 H811 . . 109.3 n
N C81 H812 . . 109.3 n
C82 C81 H812 . . 109.3 n
H811 C81 H812 . . 107.9 n
C81 C82 P2 . . 107.3(6) n
C81 C82 H821 . . 110.3 n
P2 C82 H821 . . 110.3 n
C81 C82 H822 . . 110.3 n
P2 C82 H822 . . 110.3 n
H821 C82 H822 . . 108.5 n
C92 C91 N . . 116.2(7) n
C92 C91 H911 . . 108.2 n
N C91 H911 . . 108.2 n
C92 C91 H912 . . 108.2 n
N C91 H912 . . 108.2 n
H911 C91 H912 . . 107.4 n
C91 C92 P3 . . 108.9(6) n
C91 C92 H921 . . 109.9 n
P3 C92 H921 . . 109.9 n
C91 C92 H922 . . 109.9 n
P3 C92 H922 . . 109.9 n
H921 C92 H922 . . 108.3 n
H1O O H2O . . 107.8 n
Cl11 C1A Cl31 . . 98.4(10) n
Cl11 C1A Cl2A . . 137.9(8) n
Cl31 C1A Cl2A . . 115.9(8) n
Cl11 C1A Cl21 . . 118.9(9) n
Cl31 C1A Cl21 . . 121.7(10) n
Cl2A C1A Cl21 . . 21.0(5) n
Cl11 C1A Cl3A . . 108.6(8) n
Cl31 C1A Cl3A . . 11.6(9) n
Cl2A C1A Cl3A . . 104.3(4) n
Cl21 C1A Cl3A . . 110.7(6) n
Cl11 C1A Cl1A . . 33.8(7) n
Cl31 C1A Cl1A . . 106.9(9) n
Cl2A C1A Cl1A . . 108.6(5) n
Cl21 C1A Cl1A . . 87.8(7) n
Cl3A C1A Cl1A . . 112.2(6) n
Cl11 C1A H1A . . 81.7 n
Cl31 C1A H1A . . 104.2 n
Cl2A C1A H1A . . 110.5 n
Cl21 C1A H1A . . 123.0 n
Cl3A C1A H1A . . 110.5 n
Cl1A C1A H1A . . 110.5 n
Cl22 C2B Cl1B . . 118.3(6) n
Cl22 C2B Cl3B . . 77.9(7) n
Cl1B C2B Cl3B . . 109.7(7) n
Cl22 C2B Cl12 . . 107.8(6) n
Cl1B C2B Cl12 . . 23.9(3) n
Cl3B C2B Cl12 . . 130.9(7) n
Cl22 C2B Cl32 . . 104.7(10) n
Cl1B C2B Cl32 . . 85.5(8) n
Cl3B C2B Cl32 . . 29.8(7) n
Cl12 C2B Cl32 . . 109.2(8) n
Cl22 C2B Cl2B . . 26.1(5) n
Cl1B C2B Cl2B . . 112.4(5) n
Cl3B C2B Cl2B . . 103.7(7) n
Cl12 C2B Cl2B . . 93.7(5) n
Cl32 C2B Cl2B . . 130.8(9) n
Cl22 C2B H2B . . 124.3 n
Cl1B C2B H2B . . 110.3 n
Cl3B C2B H2B . . 110.3 n
Cl12 C2B H2B . . 105.6 n
Cl32 C2B H2B . . 104.6 n
Cl2B C2B H2B . . 110.3 n
Cl1C C3C Cl1C 3_565 . 180.0(16) n
Cl1C C3C Cl2C 3_565 . 50.0(16) n
Cl1C C3C Cl2C . . 130.0(16) n
Cl1C C3C Cl2C 3_565 3_565 130.0(16) n
Cl1C C3C Cl2C . 3_565 50.0(16) n
Cl2C C3C Cl2C . 3_565 180.0(13) n
Cl1C C3C Cl3C 3_565 3_565 105.7(12) n
Cl1C C3C Cl3C . 3_565 74.3(12) n
Cl2C C3C Cl3C . 3_565 69.7(16) n
Cl2C C3C Cl3C 3_565 3_565 110.3(16) n
Cl1C C3C Cl3C 3_565 . 74.3(12) n
Cl1C C3C Cl3C . . 105.7(12) n
Cl2C C3C Cl3C . . 110.3(16) n
Cl2C C3C Cl3C 3_565 . 69.7(16) n
Cl3C C3C Cl3C 3_565 . 180.0(13) n
Cl1C C3C H3CA 3_565 . 77.7 n
Cl1C C3C H3CA . . 102.3 n
Cl2C C3C H3CA . . 102.4 n
Cl2C C3C H3CA 3_565 . 77.6 n
Cl3C C3C H3CA 3_565 . 77.4 n
Cl3C C3C H3CA . . 102.6 n
Cl2C Cl1C C3C 3_565 . 65.0(8) n
Cl2C Cl1C Cl3C 3_565 3_565 104.8(14) n
C3C Cl1C Cl3C . 3_565 52.9(6) n
Cl1C Cl2C C3C 3_565 . 65.0(8) n
Cl1C Cl2C Cl3C 3_565 3_565 105.6(15) n
C3C Cl2C Cl3C . 3_565 55.1(8) n
C3C Cl3C Cl2C . 3_565 55.1(8) n
C3C Cl3C Cl1C . 3_565 52.8(6) n
Cl2C Cl3C Cl1C 3_565 3_565 100.8(10) n
C3CA C3CA Cl23 3_565 3_565 70.5(14) n
C3CA C3CA Cl13 3_565 3_565 65.4(12) n
Cl23 C3CA Cl13 3_565 3_565 115.8(18) n
C3CA C3CA Cl13 3_565 . 63.6(14) n
Cl23 C3CA Cl13 3_565 . 44.4(10) n
Cl13 C3CA Cl13 3_565 . 129.0(15) n
C3CA C3CA Cl23 3_565 . 55.9(11) n
Cl23 C3CA Cl23 3_565 . 126.4(15) n
Cl13 C3CA Cl23 3_565 . 42.4(9) n
Cl13 C3CA Cl23 . . 104.4(13) n
C3CA C3CA Cl33 3_565 . 76.6(18) n
Cl23 C3CA Cl33 3_565 . 61.9(13) n
Cl13 C3CA Cl33 3_565 . 64.2(14) n
Cl13 C3CA Cl33 . . 103.3(16) n
Cl23 C3CA Cl33 . . 102.4(15) n
C3CA C3CA Cl33 3_565 3_565 57.4(10) n
Cl23 C3CA Cl33 3_565 3_565 99.2(13) n
Cl13 C3CA Cl33 3_565 3_565 93.9(13) n
Cl13 C3CA Cl33 . 3_565 58.1(12) n
Cl23 C3CA Cl33 . 3_565 53.0(11) n
Cl33 C3CA Cl33 . 3_565 134.0(14) n
C3CA C3CA H3CA 3_565 . 112.3 n
Cl23 C3CA H3CA 3_565 . 128.7 n
Cl13 C3CA H3CA 3_565 . 47.4 n
Cl13 C3CA H3CA . . 172.2 n
Cl23 C3CA H3CA . . 77.0 n
Cl33 C3CA H3CA . . 69.0 n
Cl33 C3CA H3CA 3_565 . 126.2 n
C3CA C3CA H3CB 3_565 . 167.7 n
Cl23 C3CA H3CB 3_565 . 117.9 n
Cl13 C3CA H3CB 3_565 . 114.7 n
Cl13 C3CA H3CB . . 115.1 n
Cl23 C3CA H3CB . . 115.1 n
Cl33 C3CA H3CB . . 115.0 n
Cl33 C3CA H3CB 3_565 . 110.9 n
H3CA C3CA H3CB . . 70.4 n
Cl23 Cl13 C3CA 3_565 3_565 69.9(13) n
Cl23 Cl13 C3CA 3_565 . 58.8(13) n
C3CA Cl13 C3CA 3_565 . 51.0(15) n
Cl23 Cl13 Cl33 3_565 3_565 121.9(17) n
C3CA Cl13 Cl33 3_565 3_565 58.6(9) n
C3CA Cl13 Cl33 . 3_565 68.3(13) n
Cl13 Cl23 C3CA 3_565 3_565 76.8(13) n
Cl13 Cl23 Cl33 3_565 3_565 135.7(17) n
C3CA Cl23 Cl33 3_565 3_565 65.2(9) n
Cl13 Cl23 C3CA 3_565 . 67.7(15) n
C3CA Cl23 C3CA 3_565 . 53.6(15) n
Cl33 Cl23 C3CA 3_565 . 71.7(14) n
Cl13 Cl23 H3CA 3_565 . 58.2 n
C3CA Cl23 H3CA 3_565 . 62.1 n
Cl33 Cl23 H3CA 3_565 . 83.5 n
C3CA Cl23 H3CA . . 12.6 n
Cl23 Cl33 C3CA 3_565 . 52.9(11) n
Cl23 Cl33 Cl13 3_565 3_565 102.3(13) n
C3CA Cl33 Cl13 . 3_565 57.2(12) n
Cl23 Cl33 C3CA 3_565 3_565 55.3(9) n
C3CA Cl33 C3CA . 3_565 46.0(14) n
Cl13 Cl33 C3CA 3_565 3_565 53.6(8) n
Cl23 Cl33 H3CA 3_565 . 65.0 n
C3CA Cl33 H3CA . . 12.5 n
Cl13 Cl33 H3CA 3_565 . 50.1 n
C3CA Cl33 H3CA 3_565 . 53.2 n
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
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C2B H2B Cl1 3_565 0.98 2.38 3.349(7) 171 yes
C26 H26 Cl1 . 0.93 2.78 3.635(12) 153 yes
C66 H66 Cl1 . 0.93 2.71 3.521(11) 146 yes
C71 H712 Cl2 . 0.97 2.58 3.216(10) 122 yes
C72 H721 Cl2 2_454 0.97 2.62 3.455(10) 144 yes
C91 H911 Cl2 2_454 0.97 2.79 3.666(11) 151 yes
C46 H46 Cl1 . 0.93 2.88 3.698(9) 148 yes
C15 H15 Cl12 1_464 0.93 2.89 3.511(11) 126 yes
C66 H66 Cl31 4_575 0.93 2.89 3.590(18) 133 yes
C54 H54 Cl22 4_575 0.93 2.73 3.545(15) 146 yes
C54 H54 Cl13 1_565 0.93 2.87 3.50(2) 126 yes
O H1O Cl21 . 0.85 2.78 3.46(2) 151 yes
O H2O Cl2 3_565 0.85 2.46 3.31(2) 176 yes
