#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/90/2209009.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_2209009
loop_
_publ_author_name
'Luca Russo'
'João Figueira'
'João Rodrigues'
'Kari Rissanen'
_publ_section_title
;cis-[Bis(diphenylphosphino)ethane-κ²P,P']dichlororuthenium(II)
 dichloromethane disolvate
;
_journal_coeditor_code           SJ2046
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1154
_journal_page_last               m1155
_journal_paper_doi               10.1107/S1600536806015005
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Ru Cl2 (C26 H24 P2)2], 2C H2 Cl2'
_chemical_formula_moiety         'C52 H48 P4 Cl2 Ru, 2C H2 Cl2'
_chemical_formula_sum            'C54 H52 Cl6 P4 Ru'
_chemical_formula_weight         1138.61
_chemical_name_systematic
;
cis-[Bis(diphenylphosphino)ethane-κ₂P,P']dichlororuthenium(II)
dichlomethane disolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 103.05(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.054(3)
_cell_length_b                   13.182(3)
_cell_length_c                   23.592(5)
_cell_measurement_reflns_used    7370
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.5
_cell_volume                     5166.6(19)
_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 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ and ω'
_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  0.0997
_diffrn_reflns_av_sigmaI/netI    0.1349
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            29691
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         5.10
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.774
_exptl_absorpt_correction_T_max  0.8927
_exptl_absorpt_correction_T_min  0.8605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2328
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.193
_refine_diff_density_min         -1.224
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         11446
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1205
_refine_ls_R_factor_gt           0.0710
_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)+(0.0675P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1485
_refine_ls_wR_factor_ref         0.1817
_reflns_number_gt                7242
_reflns_number_total             11446
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sj2046.cif
_cod_data_source_block           I
_cod_original_cell_volume        5167(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2209009
_cod_database_fobs_code          2209009
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.36918(2) 0.50617(3) 0.171098(15) 0.01901(13) Uani d . 1 . .
P P1 0.32812(8) 0.37481(10) 0.10134(5) 0.0211(3) Uani d . 1 . .
Cl Cl1 0.47712(7) 0.39284(10) 0.22311(5) 0.0265(3) Uani d . 1 . .
Cl Cl2 0.27927(7) 0.42665(10) 0.22731(5) 0.0256(3) Uani d . 1 . .
C C2 0.2228(3) 0.3553(4) 0.0628(2) 0.0270(12) Uani d . 1 . .
C C3 0.1913(3) 0.4082(5) 0.0123(2) 0.0380(15) Uani d . 1 . .
H H3A 0.2243 0.4539 -0.0030 0.046 Uiso calc R 1 . .
C C4 0.1105(4) 0.3943(6) -0.0164(3) 0.0537(19) Uani d . 1 . .
H H4A 0.0886 0.4314 -0.0509 0.064 Uiso calc R 1 . .
C C5 0.0624(4) 0.3262(6) 0.0055(3) 0.0532(18) Uani d . 1 . .
H H5A 0.0082 0.3153 -0.0146 0.064 Uiso calc R 1 . .
C C6 0.0934(4) 0.2750(5) 0.0563(3) 0.0445(16) Uani d . 1 . .
H H6A 0.0601 0.2301 0.0718 0.053 Uiso calc R 1 . .
C C7 0.1730(3) 0.2882(4) 0.0850(2) 0.0320(13) Uani d . 1 . .
H H7A 0.1941 0.2518 0.1199 0.038 Uiso calc R 1 . .
C C8 0.3514(3) 0.2407(4) 0.1229(2) 0.0250(11) Uani d . 1 . .
C C9 0.3583(3) 0.1696(4) 0.0792(2) 0.0339(13) Uani d . 1 . .
H H9A 0.3559 0.1921 0.0406 0.041 Uiso calc R 1 . .
C C10 0.3685(4) 0.0670(5) 0.0926(3) 0.0412(15) Uani d . 1 . .
H H10A 0.3736 0.0201 0.0631 0.049 Uiso calc R 1 . .
C C11 0.3712(4) 0.0324(4) 0.1482(3) 0.0371(14) Uani d . 1 . .
H H11A 0.3776 -0.0379 0.1568 0.045 Uiso calc R 1 . .
C C12 0.3644(3) 0.1023(4) 0.1919(2) 0.0329(13) Uani d . 1 . .
H H12A 0.3661 0.0792 0.2304 0.039 Uiso calc R 1 . .
C C13 0.3552(3) 0.2056(4) 0.1788(2) 0.0262(12) Uani d . 1 . .
H H13A 0.3515 0.2525 0.2087 0.031 Uiso calc R 1 . .
C C14 0.3798(3) 0.3932(4) 0.04075(19) 0.0261(12) Uani d . 1 . .
H H14A 0.4295 0.3518 0.0478 0.031 Uiso calc R 1 . .
H H14B 0.3442 0.3705 0.0038 0.031 Uiso calc R 1 . .
C C15 0.4012(3) 0.5055(4) 0.0360(2) 0.0240(11) Uani d . 1 . .
H H15A 0.3518 0.5441 0.0188 0.029 Uiso calc R 1 . .
H H15B 0.4388 0.5123 0.0098 0.029 Uiso calc R 1 . .
P P16 0.44846(8) 0.55994(10) 0.10830(5) 0.0210(3) Uani d . 1 . .
C C17 0.4639(3) 0.6930(4) 0.0878(2) 0.0246(11) Uani d . 1 . .
C C18 0.4605(3) 0.7224(4) 0.0300(2) 0.0323(13) Uani d . 1 . .
H H18A 0.4414 0.6754 -0.0005 0.039 Uiso calc R 1 . .
C C19 0.4845(4) 0.8187(5) 0.0162(2) 0.0399(15) Uani d . 1 . .
H H19A 0.4806 0.8371 -0.0233 0.048 Uiso calc R 1 . .
C C20 0.5142(4) 0.8880(5) 0.0605(2) 0.0409(15) Uani d . 1 . .
H H20A 0.5323 0.9529 0.0516 0.049 Uiso calc R 1 . .
C C21 0.5169(4) 0.8607(4) 0.1178(2) 0.0356(14) Uani d . 1 . .
H H21A 0.5354 0.9083 0.1481 0.043 Uiso calc R 1 . .
C C22 0.4929(3) 0.7655(4) 0.1311(2) 0.0292(12) Uani d . 1 . .
H H22A 0.4961 0.7485 0.1707 0.035 Uiso calc R 1 . .
C C23 0.5541(3) 0.5169(4) 0.11597(19) 0.0249(12) Uani d . 1 . .
C C24 0.6173(3) 0.5843(4) 0.1139(2) 0.0274(12) Uani d . 1 . .
H H24A 0.6068 0.6552 0.1120 0.033 Uiso calc R 1 . .
C C25 0.6950(3) 0.5506(5) 0.1143(2) 0.0325(13) Uani d . 1 . .
H H25A 0.7364 0.5983 0.1134 0.039 Uiso calc R 1 . .
C C26 0.7119(4) 0.4474(5) 0.1161(2) 0.0372(14) Uani d . 1 . .
H H26A 0.7643 0.4240 0.1154 0.045 Uiso calc R 1 . .
C C27 0.6508(3) 0.3787(5) 0.1190(2) 0.0348(14) Uani d . 1 . .
H H27A 0.6622 0.3081 0.1205 0.042 Uiso calc R 1 . .
C C28 0.5741(3) 0.4112(4) 0.1197(2) 0.0293(12) Uani d . 1 . .
H H28A 0.5340 0.3627 0.1228 0.035 Uiso calc R 1 . .
P P31 0.40949(8) 0.60849(11) 0.25642(5) 0.0221(3) Uani d . 1 . .
C C32 0.4174(3) 0.5471(4) 0.32734(19) 0.0268(12) Uani d . 1 . .
C C33 0.4908(4) 0.5087(5) 0.3582(2) 0.0392(15) Uani d . 1 . .
H H33A 0.5379 0.5159 0.3434 0.047 Uiso calc R 1 . .
C C34 0.4942(4) 0.4590(5) 0.4118(2) 0.0521(18) Uani d . 1 . .
H H34A 0.5442 0.4317 0.4323 0.063 Uiso calc R 1 . .
C C35 0.4275(4) 0.4487(5) 0.4352(3) 0.0496(18) Uani d . 1 . .
H H35A 0.4311 0.4148 0.4713 0.060 Uiso calc R 1 . .
C C36 0.3563(4) 0.4883(5) 0.4054(2) 0.0415(15) Uani d . 1 . .
H H36A 0.3101 0.4835 0.4215 0.050 Uiso calc R 1 . .
C C37 0.3497(4) 0.5357(4) 0.3518(2) 0.0334(13) Uani d . 1 . .
H H37A 0.2989 0.5608 0.3314 0.040 Uiso calc R 1 . .
C C38 0.5045(3) 0.6794(4) 0.2689(2) 0.0278(12) Uani d . 1 . .
C C39 0.5118(4) 0.7811(5) 0.2875(2) 0.0381(14) Uani d . 1 . .
H H39A 0.4667 0.8148 0.2962 0.046 Uiso calc R 1 . .
C C40 0.5842(4) 0.8331(5) 0.2932(3) 0.0516(18) Uani d . 1 . .
H H40A 0.5878 0.9022 0.3048 0.062 Uiso calc R 1 . .
C C41 0.6510(4) 0.7842(6) 0.2820(3) 0.0522(19) Uani d . 1 . .
H H41A 0.7004 0.8197 0.2862 0.063 Uiso calc R 1 . .
C C42 0.6455(4) 0.6827(5) 0.2645(2) 0.0417(16) Uani d . 1 . .
H H42A 0.6914 0.6491 0.2570 0.050 Uiso calc R 1 . .
C C43 0.5732(3) 0.6308(5) 0.2581(2) 0.0336(13) Uani d . 1 . .
H H43A 0.5700 0.5617 0.2462 0.040 Uiso calc R 1 . .
C C44 0.3321(3) 0.7066(4) 0.2518(2) 0.0267(12) Uani d . 1 . .
H H44A 0.2834 0.6778 0.2619 0.032 Uiso calc R 1 . .
H H44B 0.3524 0.7627 0.2791 0.032 Uiso calc R 1 . .
C C45 0.3122(3) 0.7460(4) 0.18863(19) 0.0255(12) Uani d . 1 . .
H H45A 0.3609 0.7747 0.1786 0.031 Uiso calc R 1 . .
H H45B 0.2706 0.7997 0.1839 0.031 Uiso calc R 1 . .
P P46 0.27461(8) 0.63683(10) 0.14103(5) 0.0216(3) Uani d . 1 . .
C C47 0.1708(3) 0.6241(4) 0.15143(19) 0.0244(11) Uani d . 1 . .
C C48 0.1304(3) 0.5302(4) 0.1407(2) 0.0258(12) Uani d . 1 . .
H H48A 0.1585 0.4719 0.1322 0.031 Uiso calc R 1 . .
C C49 0.0501(3) 0.5224(4) 0.1424(2) 0.0312(13) Uani d . 1 . .
H H49A 0.0234 0.4591 0.1342 0.037 Uiso calc R 1 . .
C C50 0.0079(3) 0.6060(5) 0.1558(2) 0.0376(14) Uani d . 1 . .
H H50A -0.0470 0.5993 0.1574 0.045 Uiso calc R 1 . .
C C51 0.0466(3) 0.6997(5) 0.1670(2) 0.0352(14) Uani d . 1 . .
H H51A 0.0183 0.7570 0.1765 0.042 Uiso calc R 1 . .
C C52 0.1268(3) 0.7085(4) 0.1641(2) 0.0305(13) Uani d . 1 . .
H H52A 0.1526 0.7727 0.1708 0.037 Uiso calc R 1 . .
C C53 0.2472(3) 0.6981(4) 0.0678(2) 0.0253(12) Uani d . 1 . .
C C54 0.2844(3) 0.7845(4) 0.0532(2) 0.0327(13) Uani d . 1 . .
H H54A 0.3276 0.8140 0.0809 0.039 Uiso calc R 1 . .
C C55 0.2588(4) 0.8294(5) -0.0021(2) 0.0430(16) Uani d . 1 . .
H H55A 0.2845 0.8892 -0.0113 0.052 Uiso calc R 1 . .
C C56 0.1973(4) 0.7874(5) -0.0429(3) 0.0460(17) Uani d . 1 . .
H H56A 0.1810 0.8168 -0.0805 0.055 Uiso calc R 1 . .
C C57 0.1593(4) 0.7015(5) -0.0285(2) 0.0466(17) Uani d . 1 . .
H H57A 0.1161 0.6725 -0.0564 0.056 Uiso calc R 1 . .
C C58 0.1830(3) 0.6570(5) 0.0259(2) 0.0353(14) Uani d . 1 . .
H H58A 0.1557 0.5985 0.0349 0.042 Uiso calc R 1 . .
C C61 0.9226(5) 0.6535(6) 0.2881(3) 0.069(2) Uani d . 1 . .
H H61A 0.9744 0.6250 0.2831 0.083 Uiso calc R 1 . .
H H61B 0.9250 0.7282 0.2842 0.083 Uiso calc R 1 . .
Cl Cl3 0.90924(17) 0.62320(17) 0.35642(9) 0.0951(8) Uani d . 1 . .
Cl Cl4 0.84392(12) 0.6054(2) 0.23400(9) 0.0910(8) Uani d . 1 . .
C C62A 0.7653(8) 0.3532(15) 0.3482(5) 0.075(5) Uani d PDU 0.552(8) A 1
H H62A 0.8090 0.4004 0.3444 0.090 Uiso calc PR 0.552(8) A 1
H H62B 0.7814 0.2842 0.3387 0.090 Uiso calc PR 0.552(8) A 1
Cl Cl5A 0.6785(3) 0.3871(4) 0.2989(2) 0.091(2) Uani d PDU 0.552(8) A 1
Cl Cl6A 0.7548(5) 0.3549(9) 0.4195(3) 0.176(4) Uani d PDU 0.552(8) A 1
C C62B 0.678(2) 0.356(2) 0.3500(11) 0.191(16) Uani d PDU 0.448(8) A 2
H H62C 0.6219 0.3807 0.3385 0.230 Uiso calc PR 0.448(8) A 2
H H62D 0.6860 0.3037 0.3217 0.230 Uiso calc PR 0.448(8) A 2
Cl Cl5B 0.7425(9) 0.4536(15) 0.3495(8) 0.314(11) Uani d PDU 0.448(8) A 2
Cl Cl6B 0.6953(9) 0.3064(10) 0.4166(5) 0.199(6) Uani d PDU 0.448(8) A 2
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'
Ru Ru -1.2594 0.8363 '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
_geom_angle_publ_flag
P1 Ru1 Cl1 88.48(5) y
P1 Ru1 Cl2 86.63(5) y
P1 Ru1 P16 84.50(5) y
P1 Ru1 P31 167.19(5) y
P1 Ru1 P46 104.41(5) y
Cl1 Ru1 Cl2 87.71(4) y
Cl1 Ru1 P16 91.46(5) y
Cl1 Ru1 P31 83.26(5) y
Cl1 Ru1 P46 166.84(4) y
Cl2 Ru1 P16 171.11(5) y
Cl2 Ru1 P31 83.28(5) y
Cl2 Ru1 P46 90.35(5) y
P16 Ru1 P31 105.41(5) y
P16 Ru1 P46 92.42(5) y
P31 Ru1 P46 83.58(5) y
Ru1 P1 C2 123.04(17) ?
Ru1 P1 C8 119.43(16) ?
Ru1 P1 C14 108.67(17) ?
C2 P1 C8 97.3(2) ?
C2 P1 C14 102.6(2) ?
C8 P1 C14 103.0(2) ?
P1 C2 C3 120.2(4) ?
P1 C2 C7 120.5(4) ?
C3 C2 C7 119.3(5) ?
C2 C3 H3A 120.0 ?
C2 C3 C4 120.0(6) ?
H3A C3 C4 120.0 ?
C3 C4 H4A 120.0 ?
C3 C4 C5 120.1(6) ?
H4A C4 C5 120.0 ?
C4 C5 H5A 120.1 ?
C4 C5 C6 119.8(6) ?
H5A C5 C6 120.1 ?
C5 C6 H6A 119.7 ?
C5 C6 C7 120.5(6) ?
H6A C6 C7 119.7 ?
C2 C7 C6 120.2(5) ?
C2 C7 H7A 119.9 ?
C6 C7 H7A 119.9 ?
P1 C8 C9 118.6(4) ?
P1 C8 C13 122.6(4) ?
C9 C8 C13 118.5(5) ?
C8 C9 H9A 119.8 ?
C8 C9 C10 120.3(5) ?
H9A C9 C10 119.8 ?
C9 C10 H10A 119.6 ?
C9 C10 C11 120.9(5) ?
H10A C10 C11 119.6 ?
C10 C11 H11A 120.3 ?
C10 C11 C12 119.3(5) ?
H11A C11 C12 120.3 ?
C11 C12 H12A 120.0 ?
C11 C12 C13 120.0(5) ?
H12A C12 C13 120.0 ?
C8 C13 C12 121.0(5) ?
C8 C13 H13A 119.5 ?
C12 C13 H13A 119.5 ?
P1 C14 H14A 109.6 ?
P1 C14 H14B 109.6 ?
P1 C14 C15 110.2(3) ?
H14A C14 H14B 108.1 ?
H14A C14 C15 109.6 ?
H14B C14 C15 109.6 ?
C14 C15 H15A 109.3 ?
C14 C15 H15B 109.3 ?
C14 C15 P16 111.5(3) ?
H15A C15 H15B 108.0 ?
H15A C15 P16 109.3 ?
H15B C15 P16 109.3 ?
Ru1 P16 C15 105.83(16) ?
Ru1 P16 C17 126.18(16) ?
Ru1 P16 C23 122.28(16) ?
C15 P16 C17 100.6(2) ?
C15 P16 C23 100.4(2) ?
C17 P16 C23 97.1(2) ?
P16 C17 C18 122.4(4) ?
P16 C17 C22 120.1(4) ?
C18 C17 C22 116.6(5) ?
C17 C18 H18A 119.1 ?
C17 C18 C19 121.8(5) ?
H18A C18 C19 119.1 ?
C18 C19 H19A 120.1 ?
C18 C19 C20 119.8(5) ?
H19A C19 C20 120.1 ?
C19 C20 H20A 120.4 ?
C19 C20 C21 119.2(5) ?
H20A C20 C21 120.4 ?
C20 C21 H21A 119.6 ?
C20 C21 C22 120.7(5) ?
H21A C21 C22 119.6 ?
C17 C22 C21 121.8(5) ?
C17 C22 H22A 119.1 ?
C21 C22 H22A 119.1 ?
P16 C23 C24 122.5(4) ?
P16 C23 C28 121.0(4) ?
C24 C23 C28 116.3(5) ?
C23 C24 H24A 118.9 ?
C23 C24 C25 122.1(5) ?
H24A C24 C25 118.9 ?
C24 C25 H25A 119.9 ?
C24 C25 C26 120.2(5) ?
H25A C25 C26 119.9 ?
C25 C26 H26A 120.5 ?
C25 C26 C27 119.1(5) ?
H26A C26 C27 120.5 ?
C26 C27 H27A 119.3 ?
C26 C27 C28 121.4(6) ?
H27A C27 C28 119.3 ?
C23 C28 C27 120.9(5) ?
C23 C28 H28A 119.6 ?
C27 C28 H28A 119.6 ?
Ru1 P31 C32 117.82(18) ?
Ru1 P31 C38 119.88(17) ?
Ru1 P31 C44 106.35(17) ?
C32 P31 C38 101.4(2) ?
C32 P31 C44 105.6(2) ?
C38 P31 C44 104.3(3) ?
P31 C32 C33 120.6(4) ?
P31 C32 C37 121.4(4) ?
C33 C32 C37 118.0(5) ?
C32 C33 H33A 120.4 ?
C32 C33 C34 119.1(6) ?
H33A C33 C34 120.4 ?
C33 C34 H34A 118.9 ?
C33 C34 C35 122.2(6) ?
H34A C34 C35 118.9 ?
C34 C35 H35A 120.8 ?
C34 C35 C36 118.4(6) ?
H35A C35 C36 120.8 ?
C35 C36 H36A 119.3 ?
C35 C36 C37 121.4(6) ?
H36A C36 C37 119.3 ?
C32 C37 C36 120.9(5) ?
C32 C37 H37A 119.5 ?
C36 C37 H37A 119.5 ?
P31 C38 C39 123.3(4) ?
P31 C38 C43 118.6(4) ?
C39 C38 C43 118.1(5) ?
C38 C39 H39A 119.5 ?
C38 C39 C40 120.9(6) ?
H39A C39 C40 119.5 ?
C39 C40 H40A 119.9 ?
C39 C40 C41 120.2(7) ?
H40A C40 C41 119.9 ?
C40 C41 H41A 120.0 ?
C40 C41 C42 119.9(6) ?
H41A C41 C42 120.0 ?
C41 C42 H42A 119.9 ?
C41 C42 C43 120.2(6) ?
H42A C42 C43 119.9 ?
C38 C43 C42 120.7(6) ?
C38 C43 H43A 119.7 ?
C42 C43 H43A 119.7 ?
P31 C44 H44A 110.3 ?
P31 C44 H44B 110.3 ?
P31 C44 C45 107.1(3) ?
H44A C44 H44B 108.6 ?
H44A C44 C45 110.3 ?
H44B C44 C45 110.3 ?
C44 C45 H45A 110.3 ?
C44 C45 H45B 110.3 ?
C44 C45 P46 107.2(3) ?
H45A C45 H45B 108.5 ?
H45A C45 P46 110.3 ?
H45B C45 P46 110.3 ?
Ru1 P46 C45 105.43(17) ?
Ru1 P46 C47 120.29(17) ?
Ru1 P46 C53 127.25(16) ?
C45 P46 C47 101.6(2) ?
C45 P46 C53 101.9(2) ?
C47 P46 C53 96.6(2) ?
P46 C47 C48 119.9(4) ?
P46 C47 C52 121.8(4) ?
C48 C47 C52 118.0(5) ?
C47 C48 H48A 119.8 ?
C47 C48 C49 120.4(5) ?
H48A C48 C49 119.8 ?
C48 C49 H49A 119.5 ?
C48 C49 C50 121.0(5) ?
H49A C49 C50 119.5 ?
C49 C50 H50A 120.1 ?
C49 C50 C51 119.8(5) ?
H50A C50 C51 120.1 ?
C50 C51 H51A 120.3 ?
C50 C51 C52 119.5(5) ?
H51A C51 C52 120.3 ?
C47 C52 C51 121.4(5) ?
C47 C52 H52A 119.3 ?
C51 C52 H52A 119.3 ?
P46 C53 C54 123.5(4) ?
P46 C53 C58 118.4(4) ?
C54 C53 C58 118.0(5) ?
C53 C54 H54A 119.6 ?
C53 C54 C55 120.7(5) ?
H54A C54 C55 119.6 ?
C54 C55 H55A 119.7 ?
C54 C55 C56 120.6(6) ?
H55A C55 C56 119.7 ?
C55 C56 H56A 120.5 ?
C55 C56 C57 119.0(5) ?
H56A C56 C57 120.5 ?
C56 C57 H57A 119.4 ?
C56 C57 C58 121.2(6) ?
H57A C57 C58 119.4 ?
C53 C58 C57 120.4(6) ?
C53 C58 H58A 119.8 ?
C57 C58 H58A 119.8 ?
H61A C61 H61B 108.1 ?
H61A C61 Cl3 109.5 ?
H61A C61 Cl4 109.5 ?
H61B C61 Cl3 109.5 ?
H61B C61 Cl4 109.5 ?
Cl3 C61 Cl4 110.9(4) ?
H62A C62A H62B 107.8 ?
H62A C62A Cl5A 109.0 ?
H62A C62A Cl6A 109.0 ?
H62B C62A Cl5A 109.0 ?
H62B C62A Cl6A 109.0 ?
Cl5A C62A Cl6A 113.0(8) ?
H62C C62B H62D 108.3 ?
H62C C62B Cl5B 109.8 ?
H62C C62B Cl6B 109.8 ?
H62D C62B Cl5B 109.8 ?
H62D C62B Cl6B 109.8 ?
Cl5B C62B Cl6B 109.2(16) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1 P1 2.3825(14) y
Ru1 Cl1 2.4710(14) y
Ru1 Cl2 2.4752(13) y
Ru1 P16 2.3301(14) y
Ru1 P31 2.3915(14) y
Ru1 P46 2.3568(14) y
P1 C2 1.839(5) ?
P1 C8 1.857(5) ?
P1 C14 1.857(5) ?
C2 C3 1.380(7) ?
C2 C7 1.407(7) ?
C3 H3A 0.9500 ?
C3 C4 1.404(8) ?
C4 H4A 0.9500 ?
C4 C5 1.393(9) ?
C5 H5A 0.9500 ?
C5 C6 1.372(9) ?
C6 H6A 0.9500 ?
C6 C7 1.385(8) ?
C7 H7A 0.9500 ?
C8 C9 1.417(7) ?
C8 C13 1.386(7) ?
C9 H9A 0.9500 ?
C9 C10 1.391(8) ?
C10 H10A 0.9500 ?
C10 C11 1.378(8) ?
C11 H11A 0.9500 ?
C11 C12 1.408(8) ?
C12 H12A 0.9500 ?
C12 C13 1.398(7) ?
C13 H13A 0.9500 ?
C14 H14A 0.9900 ?
C14 H14B 0.9900 ?
C14 C15 1.535(7) ?
C15 H15A 0.9900 ?
C15 H15B 0.9900 ?
C15 P16 1.858(5) ?
P16 C17 1.854(5) ?
P16 C23 1.858(5) ?
C17 C18 1.407(7) ?
C17 C22 1.405(7) ?
C18 H18A 0.9500 ?
C18 C19 1.394(8) ?
C19 H19A 0.9500 ?
C19 C20 1.394(8) ?
C20 H20A 0.9500 ?
C20 C21 1.389(7) ?
C21 H21A 0.9500 ?
C21 C22 1.378(7) ?
C22 H22A 0.9500 ?
C23 C24 1.408(7) ?
C23 C28 1.432(7) ?
C24 H24A 0.9500 ?
C24 C25 1.394(7) ?
C25 H25A 0.9500 ?
C25 C26 1.389(8) ?
C26 H26A 0.9500 ?
C26 C27 1.393(8) ?
C27 H27A 0.9500 ?
C27 C28 1.381(7) ?
C28 H28A 0.9500 ?
P31 C32 1.836(5) ?
P31 C38 1.836(6) ?
P31 C44 1.833(5) ?
C32 C33 1.394(7) ?
C32 C37 1.409(7) ?
C33 H33A 0.9500 ?
C33 C34 1.413(8) ?
C34 H34A 0.9500 ?
C34 C35 1.380(9) ?
C35 H35A 0.9500 ?
C35 C36 1.364(9) ?
C36 H36A 0.9500 ?
C36 C37 1.392(7) ?
C37 H37A 0.9500 ?
C38 C39 1.407(8) ?
C38 C43 1.409(7) ?
C39 H39A 0.9500 ?
C39 C40 1.391(8) ?
C40 H40A 0.9500 ?
C40 C41 1.385(9) ?
C41 H41A 0.9500 ?
C41 C42 1.397(9) ?
C42 H42A 0.9500 ?
C42 C43 1.389(8) ?
C43 H43A 0.9500 ?
C44 H44A 0.9900 ?
C44 H44B 0.9900 ?
C44 C45 1.541(6) ?
C45 H45A 0.9900 ?
C45 H45B 0.9900 ?
C45 P46 1.848(5) ?
P46 C47 1.850(5) ?
P46 C53 1.869(5) ?
C47 C48 1.412(7) ?
C47 C52 1.412(7) ?
C48 H48A 0.9500 ?
C48 C49 1.382(7) ?
C49 H49A 0.9500 ?
C49 C50 1.391(8) ?
C50 H50A 0.9500 ?
C50 C51 1.398(8) ?
C51 H51A 0.9500 ?
C51 C52 1.390(7) ?
C52 H52A 0.9500 ?
C53 C54 1.384(7) ?
C53 C58 1.407(7) ?
C54 H54A 0.9500 ?
C54 C55 1.410(7) ?
C55 H55A 0.9500 ?
C55 C56 1.369(9) ?
C56 H56A 0.9500 ?
C56 C57 1.385(9) ?
C57 H57A 0.9500 ?
C57 C58 1.384(8) ?
C58 H58A 0.9500 ?
C61 H61A 0.9900 ?
C61 H61B 0.9900 ?
C61 Cl3 1.724(8) ?
C61 Cl4 1.749(7) ?
C62A H62A 0.9900 ?
C62A H62B 0.9900 ?
C62A Cl5A 1.722(11) ?
C62A Cl6A 1.732(12) ?
C62B H62C 0.9900 ?
C62B H62D 0.9900 ?
C62B Cl5B 1.692(16) ?
C62B Cl6B 1.668(17) ?
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
Cl1 Ru1 P1 C2 148.0(2)
Cl1 Ru1 P1 C8 25.22(19)
Cl1 Ru1 P1 C14 -92.43(19)
Cl2 Ru1 P1 C2 60.2(2)
Cl2 Ru1 P1 C8 -62.58(19)
Cl2 Ru1 P1 C14 179.77(19)
P16 Ru1 P1 C2 -120.4(2)
P16 Ru1 P1 C8 116.83(19)
P16 Ru1 P1 C14 -0.81(19)
P31 Ru1 P1 C2 98.2(3)
P31 Ru1 P1 C8 -24.5(3)
P31 Ru1 P1 C14 -142.2(3)
P46 Ru1 P1 C2 -29.3(2)
P46 Ru1 P1 C8 -152.08(19)
P46 Ru1 P1 C14 90.28(19)
Ru1 P1 C2 C3 86.2(4)
Ru1 P1 C2 C7 -92.4(4)
C8 P1 C2 C3 -141.4(4)
C8 P1 C2 C7 40.0(5)
C14 P1 C2 C3 -36.3(5)
C14 P1 C2 C7 145.1(4)
P1 C2 C3 C4 -178.9(5)
C7 C2 C3 C4 -0.3(9)
C2 C3 C4 C5 -0.9(10)
C3 C4 C5 C6 1.9(11)
C4 C5 C6 C7 -1.8(10)
C5 C6 C7 C2 0.7(9)
P1 C2 C7 C6 179.0(4)
C3 C2 C7 C6 0.4(8)
Ru1 P1 C8 C9 -154.2(4)
Ru1 P1 C8 C13 31.8(5)
C2 P1 C8 C9 71.1(4)
C2 P1 C8 C13 -102.9(4)
C14 P1 C8 C9 -33.6(5)
C14 P1 C8 C13 152.4(4)
P1 C8 C9 C10 -174.2(5)
C13 C8 C9 C10 0.0(8)
C8 C9 C10 C11 0.8(9)
C9 C10 C11 C12 -0.7(9)
C10 C11 C12 C13 -0.1(8)
P1 C8 C13 C12 173.1(4)
C9 C8 C13 C12 -0.9(8)
C11 C12 C13 C8 0.9(8)
Ru1 P1 C14 C15 -26.1(4)
C2 P1 C14 C15 105.5(4)
C8 P1 C14 C15 -153.8(3)
P1 C14 C15 P16 46.7(4)
C14 C15 P16 Ru1 -46.0(4)
C14 C15 P16 C17 -178.7(4)
C14 C15 P16 C23 82.0(4)
P1 Ru1 P16 C15 22.09(18)
P1 Ru1 P16 C17 138.4(2)
P1 Ru1 P16 C23 -91.6(2)
P31 Ru1 P16 C15 -166.16(17)
P31 Ru1 P16 C17 -49.8(2)
P31 Ru1 P16 C23 80.1(2)
P46 Ru1 P16 C15 -82.15(18)
P46 Ru1 P16 C17 34.2(2)
P46 Ru1 P16 C23 164.1(2)
Ru1 P16 C17 C18 -135.0(4)
Ru1 P16 C17 C22 55.8(5)
C15 P16 C17 C18 -16.2(5)
C15 P16 C17 C22 174.6(4)
C23 P16 C17 C18 85.8(4)
C23 P16 C17 C22 -83.4(4)
P16 C17 C18 C19 -169.8(4)
C22 C17 C18 C19 -0.2(8)
C17 C18 C19 C20 1.3(8)
C18 C19 C20 C21 -2.1(9)
C19 C20 C21 C22 2.0(9)
C20 C21 C22 C17 -0.9(8)
P16 C17 C22 C21 169.8(4)
C18 C17 C22 C21 0.0(8)
Ru1 P16 C23 C24 -133.1(3)
Ru1 P16 C23 C28 52.0(4)
C15 P16 C23 C24 110.5(4)
C15 P16 C23 C28 -64.4(4)
C17 P16 C23 C24 8.4(4)
C17 P16 C23 C28 -166.6(4)
P16 C23 C24 C25 -174.0(4)
C28 C23 C24 C25 1.1(7)
C23 C24 C25 C26 0.9(7)
C24 C25 C26 C27 -1.7(7)
C25 C26 C27 C28 0.4(7)
C26 C27 C28 C23 1.8(7)
P16 C23 C28 C27 172.8(4)
C24 C23 C28 C27 -2.4(6)
P1 Ru1 P31 C32 -0.4(3)
P1 Ru1 P31 C38 123.7(3)
P1 Ru1 P31 C44 -118.6(3)
Cl1 Ru1 P31 C32 -50.6(2)
Cl1 Ru1 P31 C38 73.5(2)
Cl1 Ru1 P31 C44 -168.77(18)
Cl2 Ru1 P31 C32 37.9(2)
Cl2 Ru1 P31 C38 161.9(2)
Cl2 Ru1 P31 C44 -80.29(18)
P16 Ru1 P31 C32 -140.3(2)
P16 Ru1 P31 C38 -16.2(2)
P16 Ru1 P31 C44 101.57(18)
P46 Ru1 P31 C32 129.0(2)
P46 Ru1 P31 C38 -106.9(2)
P46 Ru1 P31 C44 10.83(18)
Ru1 P31 C32 C33 93.8(5)
Ru1 P31 C32 C37 -85.0(5)
C38 P31 C32 C33 -39.1(5)
C38 P31 C32 C37 142.1(5)
C44 P31 C32 C33 -147.6(5)
C44 P31 C32 C37 33.5(5)
P31 C32 C33 C34 -177.9(5)
C37 C32 C33 C34 1.0(8)
C32 C33 C34 C35 -1.2(10)
C33 C34 C35 C36 -0.1(10)
C34 C35 C36 C37 1.7(10)
C35 C36 C37 C32 -2.0(9)
P31 C32 C37 C36 179.5(4)
C33 C32 C37 C36 0.6(8)
Ru1 P31 C38 C39 135.2(4)
Ru1 P31 C38 C43 -43.1(4)
C32 P31 C38 C39 -93.2(5)
C32 P31 C38 C43 88.5(4)
C44 P31 C38 C39 16.4(5)
C44 P31 C38 C43 -161.9(4)
P31 C38 C39 C40 -176.4(4)
C43 C38 C39 C40 1.9(8)
C38 C39 C40 C41 -1.6(9)
C39 C40 C41 C42 0.4(10)
C40 C41 C42 C43 0.3(9)
C41 C42 C43 C38 0.1(8)
P31 C38 C43 C42 177.2(4)
C39 C38 C43 C42 -1.2(7)
Ru1 P31 C44 C45 -43.5(4)
C32 P31 C44 C45 -169.4(3)
C38 P31 C44 C45 84.2(4)
P31 C44 C45 P46 60.2(4)
C44 C45 P46 Ru1 -49.1(3)
C44 C45 P46 C47 77.1(4)
C44 C45 P46 C53 176.5(3)
P1 Ru1 P46 C45 -172.98(16)
P1 Ru1 P46 C47 73.26(18)
P1 Ru1 P46 C53 -54.4(2)
Cl1 Ru1 P46 C45 19.0(3)
Cl1 Ru1 P46 C47 -94.8(3)
Cl1 Ru1 P46 C53 137.5(3)
Cl2 Ru1 P46 C45 100.41(17)
Cl2 Ru1 P46 C47 -13.35(18)
Cl2 Ru1 P46 C53 -141.0(2)
P16 Ru1 P46 C45 -88.04(17)
P16 Ru1 P46 C47 158.20(18)
P16 Ru1 P46 C53 30.5(2)
P31 Ru1 P46 C45 17.21(17)
P31 Ru1 P46 C47 -96.55(18)
P31 Ru1 P46 C53 135.8(2)
Ru1 P46 C47 C48 -40.9(4)
Ru1 P46 C47 C52 145.8(3)
C45 P46 C47 C48 -156.7(4)
C45 P46 C47 C52 30.0(4)
C53 P46 C47 C48 99.7(4)
C53 P46 C47 C52 -73.6(4)
P46 C47 C48 C49 -173.2(4)
C52 C47 C48 C49 0.3(7)
C47 C48 C49 C50 -1.3(7)
C48 C49 C50 C51 0.9(8)
C49 C50 C51 C52 0.5(8)
C50 C51 C52 C47 -1.5(7)
P46 C47 C52 C51 174.5(4)
C48 C47 C52 C51 1.1(7)
Ru1 P46 C53 C54 -91.9(5)
Ru1 P46 C53 C58 91.1(4)
C45 P46 C53 C54 28.2(5)
C45 P46 C53 C58 -148.8(4)
C47 P46 C53 C54 131.6(5)
C47 P46 C53 C58 -45.4(5)
P46 C53 C54 C55 -177.5(4)
C58 C53 C54 C55 -0.5(8)
C53 C54 C55 C56 -0.8(9)
C54 C55 C56 C57 1.5(9)
C55 C56 C57 C58 -0.8(9)
C56 C57 C58 C53 -0.6(9)
P46 C53 C58 C57 178.4(4)
C54 C53 C58 C57 1.2(8)
