#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/87/2208713.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_2208713
loop_
_publ_author_name
'Luca Russo '
'João Figueira'
'João Rodrigues'
'Kari Rissanen'
_publ_section_title
;cis-Aquabis[bis(diphenylphosphino)ethane-κ₂P,P']chlororuthenium(II)
 hexafluorophosphate dichloromethane sesquisolvate hemihydrate
;
_journal_coeditor_code           SJ2007
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m699
_journal_page_last               m701
_journal_paper_doi               10.1107/S1600536806006921
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
;
[Ru Cl (C26 H24 P)2 (H2 O)] P F6, 1.5C H2 Cl2, 0.5H 2 O
;
_chemical_formula_moiety
'C26 H26 Cl O P2 Ru+, P F6-, 1.5C H2 Cl2, 0.5H2 O'
_chemical_formula_sum            'C53.5 H54 Cl4 F6 O1.5 P5 Ru'
_chemical_formula_weight         1233.70
_chemical_name_systematic
;
cis-Aquabis[bis(diphenylphosphino)ethane-κ₂P,P']chlororuthenium(II)
hexafluorophosphate 1.5-dichloromethane 0.5-water solvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 129.777(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   37.707(12)
_cell_length_b                   14.552(3)
_cell_length_c                   25.583(5)
_cell_measurement_reflns_used    8488
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.5
_cell_volume                     10789(5)
_computing_cell_refinement
;
EvalCCD (Duisenberg et al.,  2003)
;
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        EvalCCD
_computing_molecular_graphics    'ORTEPIII  (Burnett & Johnson, 1996)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2001) and CIFTAB (Sheldrick, 1993)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1290
_diffrn_reflns_av_sigmaI/netI    0.0888
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            66705
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         5.10
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.698
_exptl_absorpt_correction_T_max  0.9726
_exptl_absorpt_correction_T_min  0.7677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5032
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.374
_refine_diff_density_min         -0.715
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     692
_refine_ls_number_reflns         9402
_refine_ls_number_restraints     541
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.1053
_refine_ls_R_factor_gt           0.0665
_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)+(0.0274P)²+89.5191P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1233
_refine_ls_wR_factor_ref         0.1402
_reflns_number_gt                6671
_reflns_number_total             9402
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sj2007.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C53.50 H54 Cl4 F6 O1.50 P5 Ru'
_cod_database_code               2208713
_cod_database_fobs_code          2208713
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_type_symbol
_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
Ru Ru1 0.168827(15) 0.62234(3) 0.14310(2) 0.01544(13) Uani d . 1 . .
Cl Cl1 0.19087(5) 0.46463(10) 0.19089(7) 0.0251(3) Uani d . 1 . .
O O1 0.24060(16) 0.6144(3) 0.1826(3) 0.0406(12) Uani d D 1 . .
H H1A 0.250(3) 0.639(5) 0.161(4) 0.061 Uiso d D 1 . .
H H2A 0.245(3) 0.5523(17) 0.186(4) 0.061 Uiso d D 1 . .
P P1 0.09153(5) 0.60074(10) 0.09730(8) 0.0178(3) Uani d . 1 . .
C C2 0.0532(2) 0.6941(4) 0.0837(3) 0.0236(13) Uani d U 1 . .
C C3 0.0662(2) 0.7487(4) 0.1377(3) 0.0285(14) Uani d U 1 . .
H H3A 0.0963 0.7420 0.1802 0.034 Uiso calc R 1 . .
C C4 0.0363(2) 0.8132(5) 0.1318(4) 0.0379(16) Uani d U 1 . .
H H4A 0.0462 0.8505 0.1695 0.045 Uiso calc R 1 . .
C C5 -0.0079(3) 0.8218(5) 0.0700(4) 0.0500(19) Uani d U 1 . .
H H5A -0.0289 0.8640 0.0654 0.060 Uiso calc R 1 . .
C C6 -0.0213(3) 0.7694(6) 0.0150(4) 0.057(2) Uani d U 1 . .
H H6A -0.0512 0.7771 -0.0276 0.069 Uiso calc R 1 . .
C C7 0.0087(2) 0.7052(5) 0.0216(3) 0.0390(17) Uani d U 1 . .
H H7A -0.0012 0.6687 -0.0163 0.047 Uiso calc R 1 . .
C C8 0.0764(2) 0.5129(4) 0.1336(3) 0.0231(13) Uani d U 1 . .
C C9 0.0501(2) 0.5342(5) 0.1536(3) 0.0293(14) Uani d U 1 . .
H H9A 0.0413 0.5961 0.1513 0.035 Uiso calc R 1 . .
C C10 0.0369(2) 0.4675(5) 0.1765(3) 0.0368(15) Uani d U 1 . .
H H10A 0.0197 0.4841 0.1904 0.044 Uiso calc R 1 . .
C C11 0.0488(2) 0.3765(5) 0.1794(3) 0.0384(16) Uani d U 1 . .
H H11A 0.0390 0.3304 0.1939 0.046 Uiso calc R 1 . .
C C12 0.0750(2) 0.3532(5) 0.1609(3) 0.0343(15) Uani d U 1 . .
H H12A 0.0836 0.2911 0.1633 0.041 Uiso calc R 1 . .
C C13 0.0888(2) 0.4213(4) 0.1387(3) 0.0273(13) Uani d U 1 . .
H H13A 0.1071 0.4045 0.1267 0.033 Uiso calc R 1 . .
C C14 0.0596(2) 0.5524(4) 0.0105(3) 0.0234(13) Uani d U 1 . .
H H14A 0.0320 0.5191 -0.0031 0.028 Uiso calc R 1 . .
H H14B 0.0493 0.6029 -0.0224 0.028 Uiso calc R 1 . .
C C15 0.0911(2) 0.4864(4) 0.0095(3) 0.0241(14) Uani d U 1 . .
H H15A 0.0748 0.4640 -0.0374 0.029 Uiso calc R 1 . .
H H15B 0.0988 0.4326 0.0388 0.029 Uiso calc R 1 . .
P P16 0.14408(5) 0.54604(10) 0.04029(8) 0.0206(4) Uani d . 1 . .
C C17 0.1804(2) 0.4544(4) 0.0455(3) 0.0305(14) Uani d U 1 . .
C C18 0.1648(3) 0.3633(5) 0.0274(3) 0.0387(16) Uani d U 1 . .
H H18A 0.1356 0.3469 0.0140 0.046 Uiso calc R 1 . .
C C19 0.1926(3) 0.2962(5) 0.0293(4) 0.0501(18) Uani d U 1 . .
H H19A 0.1820 0.2345 0.0172 0.060 Uiso calc R 1 . .
C C20 0.2342(3) 0.3187(6) 0.0482(4) 0.053(2) Uani d U 1 . .
H H20A 0.2524 0.2729 0.0488 0.063 Uiso calc R 1 . .
C C21 0.2505(3) 0.4085(6) 0.0666(4) 0.0521(19) Uani d U 1 . .
H H21A 0.2799 0.4237 0.0802 0.062 Uiso calc R 1 . .
C C22 0.2237(2) 0.4757(5) 0.0652(3) 0.0403(16) Uani d U 1 . .
H H22A 0.2349 0.5370 0.0777 0.048 Uiso calc R 1 . .
C C23 0.1275(2) 0.6070(4) -0.0359(3) 0.0215(12) Uani d U 1 . .
C C24 0.1606(2) 0.6601(4) -0.0313(3) 0.0283(14) Uani d U 1 . .
H H24A 0.1913 0.6636 0.0105 0.034 Uiso calc R 1 . .
C C25 0.1482(2) 0.7076(5) -0.0885(3) 0.0354(15) Uani d U 1 . .
H H25A 0.1706 0.7442 -0.0847 0.042 Uiso calc R 1 . .
C C26 0.1042(3) 0.7024(5) -0.1499(4) 0.0412(16) Uani d U 1 . .
H H26A 0.0962 0.7351 -0.1883 0.049 Uiso calc R 1 . .
C C27 0.0721(3) 0.6495(5) -0.1550(3) 0.0397(16) Uani d U 1 . .
H H27A 0.0417 0.6461 -0.1973 0.048 Uiso calc R 1 . .
C C28 0.0832(2) 0.6003(4) -0.0993(3) 0.0300(14) Uani d U 1 . .
H H28A 0.0607 0.5623 -0.1044 0.036 Uiso calc R 1 . .
P P31 0.16300(5) 0.77610(10) 0.11375(8) 0.0184(3) Uani d . 1 . .
C C32 0.1961(2) 0.8187(4) 0.0874(3) 0.0227(13) Uani d U 1 . .
C C33 0.2446(2) 0.8113(4) 0.1337(3) 0.0295(14) Uani d U 1 . .
H H33A 0.2594 0.7835 0.1767 0.035 Uiso calc R 1 . .
C C34 0.2713(2) 0.8437(5) 0.1176(4) 0.0380(16) Uani d U 1 . .
H H34A 0.3038 0.8361 0.1490 0.046 Uiso calc R 1 . .
C C35 0.2508(3) 0.8868(5) 0.0565(4) 0.0426(16) Uani d U 1 . .
H H35A 0.2691 0.9091 0.0457 0.051 Uiso calc R 1 . .
C C36 0.2034(3) 0.8975(4) 0.0108(4) 0.0368(15) Uani d U 1 . .
H H36A 0.1892 0.9283 -0.0311 0.044 Uiso calc R 1 . .
C C37 0.1759(2) 0.8632(4) 0.0259(3) 0.0276(13) Uani d U 1 . .
H H37A 0.1434 0.8704 -0.0061 0.033 Uiso calc R 1 . .
C C38 0.10638(19) 0.8298(4) 0.0503(3) 0.0211(13) Uani d U 1 . .
C C39 0.0775(2) 0.7958(4) -0.0164(3) 0.0294(14) Uani d U 1 . .
H H39A 0.0867 0.7432 -0.0270 0.035 Uiso calc R 1 . .
C C40 0.0358(2) 0.8373(5) -0.0670(4) 0.0417(18) Uani d U 1 . .
H H40A 0.0169 0.8141 -0.1121 0.050 Uiso calc R 1 . .
C C41 0.0215(2) 0.9126(5) -0.0517(4) 0.048(2) Uani d U 1 . .
H H41A -0.0073 0.9410 -0.0863 0.057 Uiso calc R 1 . .
C C42 0.0491(2) 0.9469(5) 0.0142(4) 0.0403(17) Uani d U 1 . .
H H42A 0.0390 0.9983 0.0245 0.048 Uiso calc R 1 . .
C C43 0.0912(2) 0.9066(4) 0.0648(3) 0.0287(14) Uani d U 1 . .
H H43A 0.1101 0.9308 0.1096 0.034 Uiso calc R 1 . .
C C44 0.1920(2) 0.8480(4) 0.1910(3) 0.0211(13) Uani d U 1 . .
H H44A 0.2250 0.8539 0.2129 0.025 Uiso calc R 1 . .
H H44B 0.1783 0.9103 0.1773 0.025 Uiso calc R 1 . .
C C45 0.1882(2) 0.8098(4) 0.2430(3) 0.0199(13) Uani d U 1 . .
H H45A 0.1578 0.8261 0.2293 0.024 Uiso calc R 1 . .
H H45B 0.2125 0.8375 0.2881 0.024 Uiso calc R 1 . .
P P46 0.19497(5) 0.68302(10) 0.24849(8) 0.0175(3) Uani d . 1 . .
C C47 0.17173(19) 0.6461(4) 0.2902(3) 0.0221(13) Uani d U 1 . .
C C48 0.1622(2) 0.7091(5) 0.3208(3) 0.0303(14) Uani d U 1 . .
H H48A 0.1664 0.7729 0.3185 0.036 Uiso calc R 1 . .
C C49 0.1464(2) 0.6791(5) 0.3548(4) 0.0412(16) Uani d U 1 . .
H H49A 0.1404 0.7226 0.3760 0.049 Uiso calc R 1 . .
C C50 0.1396(2) 0.5872(5) 0.3578(4) 0.0389(16) Uani d U 1 . .
H H50A 0.1291 0.5673 0.3812 0.047 Uiso calc R 1 . .
C C51 0.1480(2) 0.5232(5) 0.3265(3) 0.0330(15) Uani d U 1 . .
H H51A 0.1426 0.4598 0.3277 0.040 Uiso calc R 1 . .
C C52 0.1644(2) 0.5525(4) 0.2931(3) 0.0253(13) Uani d U 1 . .
H H52A 0.1706 0.5086 0.2723 0.030 Uiso calc R 1 . .
C C53 0.25743(19) 0.6659(4) 0.3157(3) 0.0190(12) Uani d U 1 . .
C C54 0.2890(2) 0.7304(4) 0.3255(3) 0.0259(14) Uani d U 1 . .
H H54A 0.2778 0.7864 0.3008 0.031 Uiso calc R 1 . .
C C55 0.3366(2) 0.7136(4) 0.3711(3) 0.0292(15) Uani d U 1 . .
H H55A 0.3574 0.7576 0.3766 0.035 Uiso calc R 1 . .
C C56 0.3530(2) 0.6331(4) 0.4078(3) 0.0320(15) Uani d U 1 . .
H H56A 0.3853 0.6212 0.4387 0.038 Uiso calc R 1 . .
C C57 0.3225(2) 0.5692(4) 0.3997(3) 0.0307(15) Uani d U 1 . .
H H57A 0.3340 0.5144 0.4259 0.037 Uiso calc R 1 . .
C C58 0.2753(2) 0.5848(4) 0.3537(3) 0.0247(14) Uani d U 1 . .
H H58A 0.2548 0.5398 0.3479 0.030 Uiso calc R 1 . .
P P61 0.13151(7) 0.07672(15) 0.25121(12) 0.0489(6) Uani d . 1 . .
F F1 0.1062(2) -0.0144(5) 0.2413(4) 0.124(3) Uani d U 1 . .
F F2 0.1614(3) 0.0771(5) 0.3292(3) 0.137(3) Uani d U 1 . .
F F3 0.1008(2) 0.0814(6) 0.1711(3) 0.121(2) Uani d U 1 . .
F F4 0.0927(2) 0.1346(4) 0.2424(4) 0.102(2) Uani d U 1 . .
F F5 0.16892(18) 0.0208(4) 0.2545(4) 0.099(2) Uani d U 1 . .
F F6 0.15590(19) 0.1700(3) 0.2569(3) 0.0862(18) Uani d U 1 . .
C C59A 0.4039(11) 0.423(3) 0.147(2) 0.212(6) Uani d PDU 0.50 A 1
H H59B 0.3910 0.4605 0.1631 0.254 Uiso calc PR 0.50 A 1
H H59A 0.3803 0.3793 0.1109 0.254 Uiso calc PR 0.50 A 1
Cl Cl1A 0.4313(5) 0.4903(9) 0.1213(7) 0.210(4) Uani d PDU 0.50 A 1
Cl Cl2A 0.4576(7) 0.3670(14) 0.2144(10) 0.309(7) Uani d PDU 0.50 . 1
C C59B 0.4227(7) 0.484(3) 0.1606(18) 0.199(6) Uani d PDU 0.50 B 2
H H59D 0.4179 0.5512 0.1516 0.238 Uiso calc PR 0.50 B 2
H H59C 0.4210 0.4681 0.1965 0.238 Uiso calc PR 0.50 B 2
Cl Cl1B 0.3826(4) 0.4162(7) 0.0831(5) 0.173(3) Uani d PDU 0.50 B 2
Cl Cl2B 0.4753(5) 0.4453(12) 0.1804(9) 0.244(5) Uani d PDU 0.50 B 2
C C60 0.0250(7) 0.6898(19) 0.2567(7) 0.113(6) Uani d PDU 0.50 C -1
H H60B 0.0230 0.7555 0.2449 0.136 Uiso calc PR 0.50 C -1
H H60A 0.0504 0.6611 0.2603 0.136 Uiso calc PR 0.50 C -1
Cl Cl3 0.0361(2) 0.6790(5) 0.3366(4) 0.096(2) Uani d PDU 0.50 C -1
Cl Cl4 -0.0277(3) 0.6337(7) 0.1935(5) 0.142(3) Uani d PDU 0.50 C -1
O O2 0.0067(10) 0.1303(9) 0.2682(9) 0.088(8) Uani d P 0.50 D -1
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'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 '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'
Cl Cl 0.1484 0.1585 '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_3
_geom_angle
_geom_angle_publ_flag
O1 Ru1 P31 . 91.90(14) yes
O1 Ru1 P1 . 169.20(14) yes
P31 Ru1 P1 . 97.82(5) yes
O1 Ru1 P46 . 90.15(15) yes
P31 Ru1 P46 . 83.89(5) yes
P1 Ru1 P46 . 95.55(6) yes
O1 Ru1 P16 . 88.92(15) yes
P31 Ru1 P16 . 101.47(6) yes
P1 Ru1 P16 . 84.54(6) yes
P46 Ru1 P16 . 174.58(5) yes
O1 Ru1 Cl1 . 78.44(14) yes
P31 Ru1 Cl1 . 169.14(5) yes
P1 Ru1 Cl1 . 92.25(5) yes
P46 Ru1 Cl1 . 91.13(5) yes
P16 Ru1 Cl1 . 83.46(5) yes
Ru1 O1 H1A . 124(5) ?
Ru1 O1 H2A . 101(5) ?
H1A O1 H2A . 109(7) ?
C2 P1 C14 . 102.9(3) ?
C2 P1 C8 . 98.3(3) ?
C14 P1 C8 . 99.5(3) ?
C2 P1 Ru1 . 124.3(2) ?
C14 P1 Ru1 . 107.0(2) ?
C8 P1 Ru1 . 121.00(19) ?
C3 C2 C7 . 118.0(6) ?
C3 C2 P1 . 120.0(5) ?
C7 C2 P1 . 121.6(5) ?
C2 C3 C4 . 122.1(6) ?
C2 C3 H3A . 118.9 ?
C4 C3 H3A . 118.9 ?
C5 C4 C3 . 118.7(7) ?
C5 C4 H4A . 120.6 ?
C3 C4 H4A . 120.6 ?
C6 C5 C4 . 120.1(7) ?
C6 C5 H5A . 119.9 ?
C4 C5 H5A . 119.9 ?
C5 C6 C7 . 120.5(7) ?
C5 C6 H6A . 119.7 ?
C7 C6 H6A . 119.7 ?
C6 C7 C2 . 120.4(7) ?
C6 C7 H7A . 119.8 ?
C2 C7 H7A . 119.8 ?
C13 C8 C9 . 116.6(6) ?
C13 C8 P1 . 120.7(5) ?
C9 C8 P1 . 122.6(5) ?
C10 C9 C8 . 121.9(6) ?
C10 C9 H9A . 119.1 ?
C8 C9 H9A . 119.1 ?
C9 C10 C11 . 120.1(7) ?
C9 C10 H10A . 119.9 ?
C11 C10 H10A . 119.9 ?
C12 C11 C10 . 119.6(6) ?
C12 C11 H11A . 120.2 ?
C10 C11 H11A . 120.2 ?
C11 C12 C13 . 119.9(7) ?
C11 C12 H12A . 120.1 ?
C13 C12 H12A . 120.1 ?
C8 C13 C12 . 121.9(6) ?
C8 C13 H13A . 119.1 ?
C12 C13 H13A . 119.1 ?
C15 C14 P1 . 109.9(4) ?
C15 C14 H14A . 109.7 ?
P1 C14 H14A . 109.7 ?
C15 C14 H14B . 109.7 ?
P1 C14 H14B . 109.7 ?
H14A C14 H14B . 108.2 ?
C14 C15 P16 . 109.7(4) ?
C14 C15 H15A . 109.7 ?
P16 C15 H15A . 109.7 ?
C14 C15 H15B . 109.7 ?
P16 C15 H15B . 109.7 ?
H15A C15 H15B . 108.2 ?
C15 P16 C23 . 103.6(3) ?
C15 P16 C17 . 104.0(3) ?
C23 P16 C17 . 99.0(3) ?
C15 P16 Ru1 . 103.9(2) ?
C23 P16 Ru1 . 124.07(19) ?
C17 P16 Ru1 . 119.8(2) ?
C22 C17 C18 . 118.2(6) ?
C22 C17 P16 . 120.3(5) ?
C18 C17 P16 . 121.5(5) ?
C17 C18 C19 . 119.9(8) ?
C17 C18 H18A . 120.1 ?
C19 C18 H18A . 120.1 ?
C20 C19 C18 . 120.7(8) ?
C20 C19 H19A . 119.7 ?
C18 C19 H19A . 119.7 ?
C19 C20 C21 . 120.6(7) ?
C19 C20 H20A . 119.7 ?
C21 C20 H20A . 119.7 ?
C22 C21 C20 . 119.6(8) ?
C22 C21 H21A . 120.2 ?
C20 C21 H21A . 120.2 ?
C21 C22 C17 . 121.0(8) ?
C21 C22 H22A . 119.5 ?
C17 C22 H22A . 119.5 ?
C28 C23 C24 . 118.2(6) ?
C28 C23 P16 . 122.3(5) ?
C24 C23 P16 . 119.5(5) ?
C25 C24 C23 . 119.9(6) ?
C25 C24 H24A . 120.1 ?
C23 C24 H24A . 120.1 ?
C26 C25 C24 . 121.3(7) ?
C26 C25 H25A . 119.4 ?
C24 C25 H25A . 119.4 ?
C27 C26 C25 . 119.1(7) ?
C27 C26 H26A . 120.5 ?
C25 C26 H26A . 120.5 ?
C26 C27 C28 . 121.5(7) ?
C26 C27 H27A . 119.3 ?
C28 C27 H27A . 119.3 ?
C27 C28 C23 . 120.1(6) ?
C27 C28 H28A . 120.0 ?
C23 C28 H28A . 120.0 ?
C38 P31 C44 . 105.2(3) ?
C38 P31 C32 . 102.0(3) ?
C44 P31 C32 . 97.1(3) ?
C38 P31 Ru1 . 120.74(19) ?
C44 P31 Ru1 . 109.26(19) ?
C32 P31 Ru1 . 119.35(19) ?
C37 C32 C33 . 117.5(6) ?
C37 C32 P31 . 123.6(5) ?
C33 C32 P31 . 118.7(5) ?
C34 C33 C32 . 121.4(6) ?
C34 C33 H33A . 119.3 ?
C32 C33 H33A . 119.3 ?
C35 C34 C33 . 120.4(7) ?
C35 C34 H34A . 119.8 ?
C33 C34 H34A . 119.8 ?
C34 C35 C36 . 119.6(7) ?
C34 C35 H35A . 120.2 ?
C36 C35 H35A . 120.2 ?
C35 C36 C37 . 120.5(6) ?
C35 C36 H36A . 119.7 ?
C37 C36 H36A . 119.7 ?
C32 C37 C36 . 120.5(6) ?
C32 C37 H37A . 119.7 ?
C36 C37 H37A . 119.7 ?
C39 C38 C43 . 118.0(5) ?
C39 C38 P31 . 119.1(4) ?
C43 C38 P31 . 122.9(5) ?
C40 C39 C38 . 121.3(6) ?
C40 C39 H39A . 119.3 ?
C38 C39 H39A . 119.3 ?
C39 C40 C41 . 119.8(7) ?
C39 C40 H40A . 120.1 ?
C41 C40 H40A . 120.1 ?
C40 C41 C42 . 120.2(6) ?
C40 C41 H41A . 119.9 ?
C42 C41 H41A . 119.9 ?
C43 C42 C41 . 120.2(6) ?
C43 C42 H42A . 119.9 ?
C41 C42 H42A . 119.9 ?
C42 C43 C38 . 120.4(6) ?
C42 C43 H43A . 119.8 ?
C38 C43 H43A . 119.8 ?
C45 C44 P31 . 113.8(4) ?
C45 C44 H44A . 108.8 ?
P31 C44 H44A . 108.8 ?
C45 C44 H44B . 108.8 ?
P31 C44 H44B . 108.8 ?
H44A C44 H44B . 107.7 ?
C44 C45 P46 . 110.0(4) ?
C44 C45 H45A . 109.7 ?
P46 C45 H45A . 109.7 ?
C44 C45 H45B . 109.7 ?
P46 C45 H45B . 109.7 ?
H45A C45 H45B . 108.2 ?
C53 P46 C47 . 102.6(3) ?
C53 P46 C45 . 103.7(3) ?
C47 P46 C45 . 104.0(3) ?
C53 P46 Ru1 . 111.40(19) ?
C47 P46 Ru1 . 123.01(19) ?
C45 P46 Ru1 . 110.29(19) ?
C48 C47 C52 . 118.7(6) ?
C48 C47 P46 . 121.5(5) ?
C52 C47 P46 . 119.7(5) ?
C47 C48 C49 . 120.6(6) ?
C47 C48 H48A . 119.7 ?
C49 C48 H48A . 119.7 ?
C50 C49 C48 . 120.4(7) ?
C50 C49 H49A . 119.8 ?
C48 C49 H49A . 119.8 ?
C49 C50 C51 . 120.1(7) ?
C49 C50 H50A . 120.0 ?
C51 C50 H50A . 120.0 ?
C50 C51 C52 . 119.9(6) ?
C50 C51 H51A . 120.0 ?
C52 C51 H51A . 120.0 ?
C47 C52 C51 . 120.3(6) ?
C47 C52 H52A . 119.9 ?
C51 C52 H52A . 119.9 ?
C58 C53 C54 . 117.6(5) ?
C58 C53 P46 . 121.5(4) ?
C54 C53 P46 . 120.5(4) ?
C55 C54 C53 . 121.3(6) ?
C55 C54 H54A . 119.3 ?
C53 C54 H54A . 119.3 ?
C56 C55 C54 . 119.6(6) ?
C56 C55 H55A . 120.2 ?
C54 C55 H55A . 120.2 ?
C55 C56 C57 . 119.9(6) ?
C55 C56 H56A . 120.0 ?
C57 C56 H56A . 120.0 ?
C58 C57 C56 . 120.6(6) ?
C58 C57 H57A . 119.7 ?
C56 C57 H57A . 119.7 ?
C57 C58 C53 . 120.9(6) ?
C57 C58 H58A . 119.6 ?
C53 C58 H58A . 119.5 ?
F2 P61 F1 . 94.5(5) ?
F2 P61 F4 . 91.5(4) ?
F1 P61 F4 . 90.9(4) ?
F2 P61 F5 . 92.5(5) ?
F1 P61 F5 . 90.2(3) ?
F4 P61 F5 . 175.8(4) ?
F2 P61 F3 . 177.3(4) ?
F1 P61 F3 . 87.8(4) ?
F4 P61 F3 . 87.1(4) ?
F5 P61 F3 . 88.8(4) ?
F2 P61 F6 . 88.7(4) ?
F1 P61 F6 . 176.8(4) ?
F4 P61 F6 . 89.2(3) ?
F5 P61 F6 . 89.5(3) ?
F3 P61 F6 . 89.0(4) ?
Cl2A C59A Cl1A . 92.3(15) ?
Cl2A C59A H59B . 113.2 ?
Cl1A C59A H59B . 113.2 ?
Cl2A C59A H59A . 113.2 ?
Cl1A C59A H59A . 113.2 ?
H59B C59A H59A . 110.6 ?
C59A Cl2A Cl2A 2_655 146.7(13) ?
Cl2B C59B Cl1B . 97.5(14) ?
Cl2B C59B H59D . 112.3 ?
Cl1B C59B H59D . 112.3 ?
Cl2B C59B H59C . 112.3 ?
Cl1B C59B H59C . 112.3 ?
H59D C59B H59C . 109.9 ?
Cl4 C60 Cl3 . 107.6(13) ?
Cl4 C60 H60B . 110.2 ?
Cl3 C60 H60B . 110.2 ?
Cl4 C60 H60A . 110.2 ?
Cl3 C60 H60A . 110.2 ?
H60B C60 H60A . 108.5 ?
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
Ru1 O1 . 2.204(5) yes
Ru1 P31 . 2.3254(16) yes
Ru1 P1 . 2.3659(18) yes
Ru1 P46 . 2.3707(17) yes
Ru1 P16 . 2.4252(17) yes
Ru1 Cl1 . 2.4804(15) yes
O1 H1A . 0.91(2) ?
O1 H2A . 0.91(2) ?
P1 C2 . 1.849(6) ?
P1 C14 . 1.858(6) ?
P1 C8 . 1.871(6) ?
C2 C3 . 1.382(9) ?
C2 C7 . 1.398(9) ?
C3 C4 . 1.397(9) ?
C3 H3A . 0.9500 ?
C4 C5 . 1.386(10) ?
C4 H4A . 0.9500 ?
C5 C6 . 1.380(11) ?
C5 H5A . 0.9500 ?
C6 C7 . 1.389(10) ?
C6 H6A . 0.9500 ?
C7 H7A . 0.9500 ?
C8 C13 . 1.391(9) ?
C8 C9 . 1.410(9) ?
C9 C10 . 1.381(9) ?
C9 H9A . 0.9500 ?
C10 C11 . 1.384(10) ?
C10 H10A . 0.9500 ?
C11 C12 . 1.382(10) ?
C11 H11A . 0.9500 ?
C12 C13 . 1.397(9) ?
C12 H12A . 0.9500 ?
C13 H13A . 0.9500 ?
C14 C15 . 1.540(8) ?
C14 H14A . 0.9900 ?
C14 H14B . 0.9900 ?
C15 P16 . 1.832(6) ?
C15 H15A . 0.9900 ?
C15 H15B . 0.9900 ?
P16 C23 . 1.849(6) ?
P16 C17 . 1.854(6) ?
C17 C22 . 1.402(10) ?
C17 C18 . 1.403(9) ?
C18 C19 . 1.410(10) ?
C18 H18A . 0.9500 ?
C19 C20 . 1.354(12) ?
C19 H19A . 0.9500 ?
C20 C21 . 1.391(12) ?
C20 H20A . 0.9500 ?
C21 C22 . 1.391(9) ?
C21 H21A . 0.9500 ?
C22 H22A . 0.9500 ?
C23 C28 . 1.401(8) ?
C23 C24 . 1.407(9) ?
C24 C25 . 1.400(9) ?
C24 H24A . 0.9500 ?
C25 C26 . 1.375(10) ?
C25 H25A . 0.9500 ?
C26 C27 . 1.369(10) ?
C26 H26A . 0.9500 ?
C27 C28 . 1.399(9) ?
C27 H27A . 0.9500 ?
C28 H28A . 0.9500 ?
P31 C38 . 1.836(6) ?
P31 C44 . 1.852(6) ?
P31 C32 . 1.865(6) ?
C32 C37 . 1.393(8) ?
C32 C33 . 1.409(8) ?
C33 C34 . 1.389(9) ?
C33 H33A . 0.9500 ?
C34 C35 . 1.375(10) ?
C34 H34A . 0.9500 ?
C35 C36 . 1.383(10) ?
C35 H35A . 0.9500 ?
C36 C37 . 1.408(9) ?
C36 H36A . 0.9500 ?
C37 H37A . 0.9500 ?
C38 C39 . 1.400(8) ?
C38 C43 . 1.409(8) ?
C39 C40 . 1.381(9) ?
C39 H39A . 0.9500 ?
C40 C41 . 1.384(10) ?
C40 H40A . 0.9500 ?
C41 C42 . 1.387(10) ?
C41 H41A . 0.9500 ?
C42 C43 . 1.384(9) ?
C42 H42A . 0.9500 ?
C43 H43A . 0.9500 ?
C44 C45 . 1.530(8) ?
C44 H44A . 0.9900 ?
C44 H44B . 0.9900 ?
C45 P46 . 1.856(5) ?
C45 H45A . 0.9900 ?
C45 H45B . 0.9900 ?
P46 C53 . 1.840(6) ?
P46 C47 . 1.843(6) ?
C47 C48 . 1.394(9) ?
C47 C52 . 1.400(8) ?
C48 C49 . 1.401(9) ?
C48 H48A . 0.9500 ?
C49 C50 . 1.372(10) ?
C49 H49A . 0.9500 ?
C50 C51 . 1.389(10) ?
C50 H50A . 0.9500 ?
C51 C52 . 1.406(9) ?
C51 H51A . 0.9500 ?
C52 H52A . 0.9500 ?
C53 C58 . 1.397(8) ?
C53 C54 . 1.406(8) ?
C54 C55 . 1.400(8) ?
C54 H54A . 0.9500 ?
C55 C56 . 1.377(9) ?
C55 H55A . 0.9500 ?
C56 C57 . 1.389(9) ?
C56 H56A . 0.9500 ?
C57 C58 . 1.387(8) ?
C57 H57A . 0.9500 ?
C58 H58A . 0.9500 ?
P61 F2 . 1.540(7) ?
P61 F1 . 1.556(6) ?
P61 F4 . 1.575(6) ?
P61 F5 . 1.583(5) ?
P61 F3 . 1.585(7) ?
P61 F6 . 1.593(5) ?
C59A Cl2A . 1.809(19) ?
C59A Cl1A . 1.823(19) ?
C59A H59B . 0.9900 ?
C59A H59A . 0.9900 ?
Cl2A Cl2A 2_655 2.47(4) ?
C59B Cl2B . 1.798(19) ?
C59B Cl1B . 1.833(19) ?
C59B H59D . 0.9900 ?
C59B H59C . 0.9900 ?
C60 Cl4 . 1.768(16) ?
C60 Cl3 . 1.814(16) ?
C60 H60B . 0.9900 ?
C60 H60A . 0.9900 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1 H2A Cl1 0.91(2) 2.47(7) 2.970(5) 115(6)
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_4
_geom_torsion
O1 Ru1 P1 C2 . -178.2(8)
P31 Ru1 P1 C2 . -24.4(3)
P46 Ru1 P1 C2 . 60.2(3)
P16 Ru1 P1 C2 . -125.2(3)
Cl1 Ru1 P1 C2 . 151.5(2)
O1 Ru1 P1 C14 . -58.8(8)
P31 Ru1 P1 C14 . 95.0(2)
P46 Ru1 P1 C14 . 179.6(2)
P16 Ru1 P1 C14 . -5.8(2)
Cl1 Ru1 P1 C14 . -89.0(2)
O1 Ru1 P1 C8 . 53.8(8)
P31 Ru1 P1 C8 . -152.3(2)
P46 Ru1 P1 C8 . -67.7(2)
P16 Ru1 P1 C8 . 106.8(2)
Cl1 Ru1 P1 C8 . 23.6(2)
C14 P1 C2 C3 . -178.3(5)
C8 P1 C2 C3 . 79.9(5)
Ru1 P1 C2 C3 . -57.0(6)
C14 P1 C2 C7 . 8.9(6)
C8 P1 C2 C7 . -92.9(6)
Ru1 P1 C2 C7 . 130.2(5)
C7 C2 C3 C4 . 0.3(10)
P1 C2 C3 C4 . -172.8(5)
C2 C3 C4 C5 . 0.8(11)
C3 C4 C5 C6 . -2.0(12)
C4 C5 C6 C7 . 2.2(14)
C5 C6 C7 C2 . -1.2(13)
C3 C2 C7 C6 . -0.1(11)
P1 C2 C7 C6 . 172.8(6)
C2 P1 C8 C13 . 165.5(5)
C14 P1 C8 C13 . 60.8(5)
Ru1 P1 C8 C13 . -55.7(5)
C2 P1 C8 C9 . -11.0(5)
C14 P1 C8 C9 . -115.6(5)
Ru1 P1 C8 C9 . 127.8(4)
C13 C8 C9 C10 . -0.5(9)
P1 C8 C9 C10 . 176.0(5)
C8 C9 C10 C11 . -1.1(10)
C9 C10 C11 C12 . 1.8(10)
C10 C11 C12 C13 . -0.8(9)
C9 C8 C13 C12 . 1.5(9)
P1 C8 C13 C12 . -175.2(5)
C11 C12 C13 C8 . -0.8(9)
C2 P1 C14 C15 . 168.6(4)
C8 P1 C14 C15 . -90.5(4)
Ru1 P1 C14 C15 . 36.2(4)
P1 C14 C15 P16 . -55.5(5)
C14 C15 P16 C23 . -83.4(4)
C14 C15 P16 C17 . 173.5(4)
C14 C15 P16 Ru1 . 47.4(4)
O1 Ru1 P16 C15 . 152.2(2)
P31 Ru1 P16 C15 . -116.1(2)
P1 Ru1 P16 C15 . -19.2(2)
Cl1 Ru1 P16 C15 . 73.7(2)
O1 Ru1 P16 C23 . -90.5(3)
P31 Ru1 P16 C23 . 1.3(2)
P1 Ru1 P16 C23 . 98.2(2)
Cl1 Ru1 P16 C23 . -168.9(2)
O1 Ru1 P16 C17 . 36.8(3)
P31 Ru1 P16 C17 . 128.5(3)
P1 Ru1 P16 C17 . -134.6(3)
Cl1 Ru1 P16 C17 . -41.7(3)
C15 P16 C17 C22 . 177.6(5)
C23 P16 C17 C22 . 71.1(6)
Ru1 P16 C17 C22 . -67.0(6)
C15 P16 C17 C18 . 0.2(6)
C23 P16 C17 C18 . -106.3(5)
Ru1 P16 C17 C18 . 115.6(5)
C22 C17 C18 C19 . -0.1(10)
P16 C17 C18 C19 . 177.4(5)
C17 C18 C19 C20 . -0.2(11)
C18 C19 C20 C21 . 0.6(11)
C19 C20 C21 C22 . -0.5(12)
C20 C21 C22 C17 . 0.1(11)
C18 C17 C22 C21 . 0.2(10)
P16 C17 C22 C21 . -177.3(5)
C15 P16 C23 C28 . -1.0(6)
C17 P16 C23 C28 . 105.9(5)
Ru1 P16 C23 C28 . -118.4(5)
C15 P16 C23 C24 . -179.1(5)
C17 P16 C23 C24 . -72.2(5)
Ru1 P16 C23 C24 . 63.4(5)
C28 C23 C24 C25 . 2.8(9)
P16 C23 C24 C25 . -179.0(5)
C23 C24 C25 C26 . -1.1(10)
C24 C25 C26 C27 . -0.1(11)
C25 C26 C27 C28 . -0.4(11)
C26 C27 C28 C23 . 2.2(10)
C24 C23 C28 C27 . -3.3(9)
P16 C23 C28 C27 . 178.5(5)
O1 Ru1 P31 C38 . 159.2(3)
P1 Ru1 P31 C38 . -16.1(2)
P46 Ru1 P31 C38 . -110.8(2)
P16 Ru1 P31 C38 . 69.9(2)
Cl1 Ru1 P31 C38 . -173.9(3)
O1 Ru1 P31 C44 . -78.7(2)
P1 Ru1 P31 C44 . 106.0(2)
P46 Ru1 P31 C44 . 11.2(2)
P16 Ru1 P31 C44 . -168.0(2)
Cl1 Ru1 P31 C44 . -51.9(4)
O1 Ru1 P31 C32 . 31.5(3)
P1 Ru1 P31 C32 . -143.8(2)
P46 Ru1 P31 C32 . 121.4(2)
P16 Ru1 P31 C32 . -57.8(2)
Cl1 Ru1 P31 C32 . 58.4(4)
C38 P31 C32 C37 . -11.5(6)
C44 P31 C32 C37 . -118.7(5)
Ru1 P31 C32 C37 . 124.4(5)
C38 P31 C32 C33 . 164.2(5)
C44 P31 C32 C33 . 57.0(5)
Ru1 P31 C32 C33 . -59.8(5)
C37 C32 C33 C34 . -2.5(9)
P31 C32 C33 C34 . -178.5(5)
C32 C33 C34 C35 . 2.1(10)
C33 C34 C35 C36 . -0.2(11)
C34 C35 C36 C37 . -1.1(10)
C33 C32 C37 C36 . 1.1(9)
P31 C32 C37 C36 . 176.9(5)
C35 C36 C37 C32 . 0.6(10)
C44 P31 C38 C39 . 174.3(5)
C32 P31 C38 C39 . 73.4(5)
Ru1 P31 C38 C39 . -61.7(6)
C44 P31 C38 C43 . -3.1(6)
C32 P31 C38 C43 . -103.9(5)
Ru1 P31 C38 C43 . 120.9(5)
C43 C38 C39 C40 . 1.4(10)
P31 C38 C39 C40 . -176.0(6)
C38 C39 C40 C41 . -1.5(11)
C39 C40 C41 C42 . 0.4(12)
C40 C41 C42 C43 . 0.6(12)
C41 C42 C43 C38 . -0.7(11)
C39 C38 C43 C42 . -0.4(9)
P31 C38 C43 C42 . 177.0(5)
C38 P31 C44 C45 . 97.5(4)
C32 P31 C44 C45 . -158.0(4)
Ru1 P31 C44 C45 . -33.4(4)
P31 C44 C45 P46 . 39.8(5)
C44 C45 P46 C53 . 90.4(4)
C44 C45 P46 C47 . -162.7(4)
C44 C45 P46 Ru1 . -29.0(4)
O1 Ru1 P46 C53 . -15.1(2)
P31 Ru1 P46 C53 . -107.0(2)
P1 Ru1 P46 C53 . 155.7(2)
Cl1 Ru1 P46 C53 . 63.3(2)
O1 Ru1 P46 C47 . -137.4(3)
P31 Ru1 P46 C47 . 130.7(2)
P1 Ru1 P46 C47 . 33.5(2)
Cl1 Ru1 P46 C47 . -58.9(2)
O1 Ru1 P46 C45 . 99.5(2)
P31 Ru1 P46 C45 . 7.6(2)
P1 Ru1 P46 C45 . -89.7(2)
Cl1 Ru1 P46 C45 . 177.9(2)
C53 P46 C47 C48 . 96.0(5)
C45 P46 C47 C48 . -11.8(6)
Ru1 P46 C47 C48 . -137.8(4)
C53 P46 C47 C52 . -82.5(5)
C45 P46 C47 C52 . 169.7(5)
Ru1 P46 C47 C52 . 43.7(5)
C52 C47 C48 C49 . 1.3(9)
P46 C47 C48 C49 . -177.2(5)
C47 C48 C49 C50 . -0.8(10)
C48 C49 C50 C51 . -0.5(11)
C49 C50 C51 C52 . 1.4(10)
C48 C47 C52 C51 . -0.4(9)
P46 C47 C52 C51 . 178.1(4)
C50 C51 C52 C47 . -0.9(9)
C47 P46 C53 C58 . 47.0(6)
C45 P46 C53 C58 . 155.0(5)
Ru1 P46 C53 C58 . -86.4(5)
C47 P46 C53 C54 . -139.9(5)
C45 P46 C53 C54 . -31.9(6)
Ru1 P46 C53 C54 . 86.8(5)
C58 C53 C54 C55 . 0.7(9)
P46 C53 C54 C55 . -172.7(5)
C53 C54 C55 C56 . -0.9(10)
C54 C55 C56 C57 . -0.2(10)
C55 C56 C57 C58 . 1.4(10)
C56 C57 C58 C53 . -1.5(10)
C54 C53 C58 C57 . 0.4(9)
P46 C53 C58 C57 . 173.8(5)
Cl1A C59A Cl2A Cl2A 2_655 14(5)
