#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/05/2220572.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_2220572
loop_
_publ_author_name
'Clark, George R.'
'Roper, Warren R.'
'Tonei, Deborah M.'
'Wright, L. James'
_publ_section_title
;Dimethyl
 7a-carbonyl-2-methoxy-7a,7a-bis(triphenylphosphino)-7a-ruthena-1-benzofuran-4,7-dicarboxylate
;
_journal_coeditor_code           LH2738
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m52
_journal_paper_doi               10.1107/S1600536808040944
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Ru (C12 H12 O6) (C18 H15 P)2 (CO)]'
_chemical_formula_moiety         'C49 H42 O7 P2 Ru'
_chemical_formula_sum            'C49 H42 O7 P2 Ru'
_chemical_formula_weight         905.89
_chemical_name_systematic
;
Dimethyl 7a-carbonyl-2-methoxy-7a,7a-bis(triphenylphosphino)-7a-ruthena-1-
benzofuran-4,7-dicarboxylate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.7460(10)
_cell_angle_beta                 102.6160(10)
_cell_angle_gamma                93.3330(10)
_cell_formula_units_Z            2
_cell_length_a                   12.1102(5)
_cell_length_b                   13.2229(5)
_cell_length_c                   13.4273(5)
_cell_measurement_reflns_used    5960
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      26.44
_cell_measurement_theta_min      1.56
_cell_volume                     2070.54(14)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      85(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       'Area detector 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  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0476
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            20010
_diffrn_reflns_theta_full        26.44
_diffrn_reflns_theta_max         26.44
_diffrn_reflns_theta_min         1.56
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.510
_exptl_absorpt_correction_T_max  0.921066
_exptl_absorpt_correction_T_min  0.806455
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.510
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         8434
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.022P)²+1.4641P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0645
_refine_ls_wR_factor_ref         0.0711
_reflns_number_gt                6871
_reflns_number_total             8434
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            lh2738.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     -p_1
_cod_database_code               2220572
_cod_database_fobs_code          2220572
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 Ru 0.216450(16) 0.201239(14) 0.215449(14) 0.01165(6) Uani d . 1 . .
P P1 0.15355(5) 0.11361(4) 0.33937(4) 0.01214(13) Uani d . 1 . .
P P2 0.27620(5) 0.30884(4) 0.10386(4) 0.01183(13) Uani d . 1 . .
O O1 0.46834(15) 0.07527(12) 0.23988(13) 0.0231(4) Uani d . 1 . .
O O2 0.56152(14) 0.23144(12) 0.26121(13) 0.0197(4) Uani d . 1 . .
O O3 0.12784(15) 0.53793(13) 0.40538(13) 0.0232(4) Uani d . 1 . .
O O4 0.26131(15) 0.51234(13) 0.54176(12) 0.0210(4) Uani d . 1 . .
O O5 -0.11237(14) 0.29881(13) 0.14179(13) 0.0194(4) Uani d . 1 . .
O O6 0.03690(13) 0.20657(12) 0.13497(11) 0.0143(3) Uani d . 1 . .
O O7 0.23080(15) -0.01145(13) 0.10036(13) 0.0244(4) Uani d . 1 . .
C C1 0.3802(2) 0.22584(17) 0.29898(17) 0.0136(5) Uani d . 1 . .
C C2 0.4191(2) 0.30178(17) 0.38134(17) 0.0148(5) Uani d . 1 . .
H H2 0.4956 0.3043 0.4136 0.018 Uiso calc R 1 . .
C C3 0.3557(2) 0.37805(17) 0.42395(17) 0.0151(5) Uani d . 1 . .
H H3 0.3942 0.4191 0.4849 0.018 Uiso calc R 1 . .
C C4 0.2460(2) 0.39826(17) 0.38648(17) 0.0133(5) Uani d . 1 . .
C C5 0.1714(2) 0.33467(17) 0.29668(17) 0.0133(5) Uani d . 1 . .
C C6 0.0607(2) 0.35233(17) 0.26249(17) 0.0150(5) Uani d . 1 . .
H H6 0.0290 0.4073 0.2931 0.018 Uiso calc R 1 . .
C C7 -0.0038(2) 0.28123(18) 0.17665(17) 0.0153(5) Uani d . 1 . .
C C8 0.4716(2) 0.16743(18) 0.26509(17) 0.0164(5) Uani d . 1 . .
C C9 0.6523(2) 0.1826(2) 0.2262(2) 0.0304(7) Uani d . 1 . .
H H9A 0.7119 0.2337 0.2260 0.046 Uiso calc R 1 . .
H H9B 0.6241 0.1462 0.1576 0.046 Uiso calc R 1 . .
H H9C 0.6815 0.1355 0.2718 0.046 Uiso calc R 1 . .
C C10 0.2040(2) 0.48872(17) 0.44205(18) 0.0151(5) Uani d . 1 . .
C C11 0.2193(2) 0.5936(2) 0.60212(19) 0.0273(6) Uani d . 1 . .
H H11A 0.2649 0.6051 0.6714 0.041 Uiso calc R 1 . .
H H11B 0.1419 0.5746 0.6031 0.041 Uiso calc R 1 . .
H H11C 0.2232 0.6552 0.5720 0.041 Uiso calc R 1 . .
C C12 -0.1756(2) 0.2300(2) 0.05143(19) 0.0243(6) Uani d . 1 . .
H H12A -0.2517 0.2492 0.0329 0.036 Uiso calc R 1 . .
H H12B -0.1775 0.1610 0.0665 0.036 Uiso calc R 1 . .
H H12C -0.1393 0.2341 -0.0049 0.036 Uiso calc R 1 . .
C C13 0.2325(2) 0.07083(18) 0.14256(18) 0.0152(5) Uani d . 1 . .
C C21 0.1726(2) 0.18875(17) 0.46847(17) 0.0139(5) Uani d . 1 . .
C C22 0.2708(2) 0.18608(18) 0.54457(18) 0.0170(5) Uani d . 1 . .
H H22 0.3264 0.1442 0.5307 0.020 Uiso calc R 1 . .
C C23 0.2864(2) 0.24553(18) 0.64120(18) 0.0203(5) Uani d . 1 . .
H H23 0.3522 0.2428 0.6913 0.024 Uiso calc R 1 . .
C C24 0.2055(2) 0.30838(19) 0.66338(19) 0.0233(6) Uani d . 1 . .
H H24 0.2157 0.3467 0.7286 0.028 Uiso calc R 1 . .
C C25 0.1084(2) 0.31427(18) 0.58767(19) 0.0203(5) Uani d . 1 . .
H H25 0.0543 0.3577 0.6018 0.024 Uiso calc R 1 . .
C C26 0.0922(2) 0.25548(17) 0.49108(18) 0.0160(5) Uani d . 1 . .
H H26 0.0273 0.2603 0.4407 0.019 Uiso calc R 1 . .
C C31 0.2151(2) -0.00574(17) 0.37078(17) 0.0146(5) Uani d . 1 . .
C C32 0.3329(2) -0.00963(19) 0.38983(19) 0.0204(5) Uani d . 1 . .
H H32 0.3787 0.0449 0.3790 0.024 Uiso calc R 1 . .
C C33 0.3820(2) -0.09495(19) 0.4250(2) 0.0242(6) Uani d . 1 . .
H H33 0.4605 -0.0964 0.4387 0.029 Uiso calc R 1 . .
C C34 0.3147(2) -0.17755(18) 0.43951(19) 0.0217(6) Uani d . 1 . .
H H34 0.3480 -0.2334 0.4646 0.026 Uiso calc R 1 . .
C C35 0.1978(2) -0.17655(18) 0.41653(18) 0.0203(5) Uani d . 1 . .
H H35 0.1523 -0.2329 0.4239 0.024 Uiso calc R 1 . .
C C36 0.1480(2) -0.09131(18) 0.38229(17) 0.0180(5) Uani d . 1 . .
H H36 0.0694 -0.0913 0.3669 0.022 Uiso calc R 1 . .
C C41 0.0027(2) 0.06660(17) 0.30360(17) 0.0141(5) Uani d . 1 . .
C C42 -0.0622(2) 0.05808(18) 0.37681(18) 0.0168(5) Uani d . 1 . .
H H42 -0.0323 0.0867 0.4453 0.020 Uiso calc R 1 . .
C C43 -0.1705(2) 0.00757(18) 0.34865(19) 0.0212(5) Uani d . 1 . .
H H43 -0.2127 0.0024 0.3982 0.025 Uiso calc R 1 . .
C C44 -0.2159(2) -0.03522(19) 0.24688(19) 0.0220(6) Uani d . 1 . .
H H44 -0.2884 -0.0693 0.2281 0.026 Uiso calc R 1 . .
C C45 -0.1530(2) -0.02715(18) 0.17315(19) 0.0196(5) Uani d . 1 . .
H H45 -0.1838 -0.0555 0.1047 0.023 Uiso calc R 1 . .
C C46 -0.0442(2) 0.02310(17) 0.20093(18) 0.0165(5) Uani d . 1 . .
H H46 -0.0024 0.0278 0.1511 0.020 Uiso calc R 1 . .
C C51 0.38367(19) 0.26988(18) 0.03145(17) 0.0149(5) Uani d . 1 . .
C C52 0.4375(2) 0.34274(19) -0.01348(18) 0.0195(5) Uani d . 1 . .
H H52 0.4234 0.4112 -0.0014 0.023 Uiso calc R 1 . .
C C53 0.5115(2) 0.3138(2) -0.07585(19) 0.0231(6) Uani d . 1 . .
H H53 0.5484 0.3631 -0.1035 0.028 Uiso calc R 1 . .
C C54 0.5305(2) 0.2114(2) -0.09690(18) 0.0223(6) Uani d . 1 . .
H H54 0.5781 0.1917 -0.1404 0.027 Uiso calc R 1 . .
C C55 0.4783(2) 0.13849(19) -0.05308(19) 0.0215(6) Uani d . 1 . .
H H55 0.4915 0.0699 -0.0666 0.026 Uiso calc R 1 . .
C C56 0.4061(2) 0.16786(18) 0.01122(18) 0.0172(5) Uani d . 1 . .
H H56 0.3724 0.1186 0.0412 0.021 Uiso calc R 1 . .
C C61 0.3378(2) 0.43490(17) 0.17463(17) 0.0132(5) Uani d . 1 . .
C C62 0.4539(2) 0.44975(18) 0.22122(17) 0.0155(5) Uani d . 1 . .
H H62 0.5009 0.3988 0.2081 0.019 Uiso calc R 1 . .
C C63 0.4998(2) 0.53969(18) 0.28686(18) 0.0172(5) Uani d . 1 . .
H H63 0.5768 0.5482 0.3185 0.021 Uiso calc R 1 . .
C C64 0.4307(2) 0.61687(18) 0.30531(18) 0.0185(5) Uani d . 1 . .
H H64 0.4615 0.6774 0.3488 0.022 Uiso calc R 1 . .
C C65 0.3157(2) 0.60363(17) 0.25872(18) 0.0171(5) Uani d . 1 . .
H H65 0.2696 0.6557 0.2705 0.021 Uiso calc R 1 . .
C C66 0.2690(2) 0.51291(17) 0.19447(17) 0.0159(5) Uani d . 1 . .
H H66 0.1915 0.5041 0.1645 0.019 Uiso calc R 1 . .
C C71 0.1656(2) 0.33729(17) -0.00414(17) 0.0144(5) Uani d . 1 . .
C C72 0.1657(2) 0.43049(19) -0.04171(18) 0.0201(5) Uani d . 1 . .
H H72 0.2205 0.4837 -0.0086 0.024 Uiso calc R 1 . .
C C73 0.0844(2) 0.4447(2) -0.12838(19) 0.0230(6) Uani d . 1 . .
H H73 0.0841 0.5077 -0.1521 0.028 Uiso calc R 1 . .
C C74 0.0037(2) 0.3651(2) -0.17950(19) 0.0235(6) Uani d . 1 . .
H H74 -0.0506 0.3745 -0.2374 0.028 Uiso calc R 1 . .
C C75 0.0044(2) 0.2714(2) -0.14401(18) 0.0214(6) Uani d . 1 . .
H H75 -0.0489 0.2176 -0.1787 0.026 Uiso calc R 1 . .
C C76 0.0843(2) 0.25779(18) -0.05686(17) 0.0161(5) Uani d . 1 . .
H H76 0.0838 0.1949 -0.0332 0.019 Uiso calc R 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1020 0.0940 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2590 0.8360 '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
C13 Ru C1 . . 95.87(9) ?
C13 Ru C5 . . 170.35(9) ?
C1 Ru C5 . . 91.76(9) ?
C13 Ru O6 . . 94.98(8) ?
C1 Ru O6 . . 168.84(7) ?
C5 Ru O6 . . 77.73(7) ?
C13 Ru P1 . . 88.00(7) ?
C1 Ru P1 . . 93.61(6) ?
C5 Ru P1 . . 85.63(6) ?
O6 Ru P1 . . 89.36(4) ?
C13 Ru P2 . . 99.24(7) ?
C1 Ru P2 . . 85.74(6) ?
C5 Ru P2 . . 87.18(6) ?
O6 Ru P2 . . 89.96(4) ?
P1 Ru P2 . . 172.76(2) ?
C41 P1 C21 . . 104.31(11) ?
C41 P1 C31 . . 99.28(10) ?
C21 P1 C31 . . 101.54(10) ?
C41 P1 Ru . . 114.53(8) ?
C21 P1 Ru . . 115.29(7) ?
C31 P1 Ru . . 119.49(8) ?
C61 P2 C71 . . 104.49(10) ?
C61 P2 C51 . . 102.69(11) ?
C71 P2 C51 . . 98.77(10) ?
C61 P2 Ru . . 111.47(7) ?
C71 P2 Ru . . 116.69(8) ?
C51 P2 Ru . . 120.55(8) ?
C8 O2 C9 . . 115.36(19) ?
C10 O4 C11 . . 115.26(19) ?
C7 O5 C12 . . 116.16(18) ?
C7 O6 Ru . . 110.09(14) ?
C2 C1 C8 . . 114.3(2) ?
C2 C1 Ru . . 124.54(17) ?
C8 C1 Ru . . 120.77(16) ?
C1 C2 C3 . . 127.7(2) ?
C1 C2 H2 . . 116.1 ?
C3 C2 H2 . . 116.1 ?
C4 C3 C2 . . 128.4(2) ?
C4 C3 H3 . . 115.8 ?
C2 C3 H3 . . 115.8 ?
C3 C4 C5 . . 122.2(2) ?
C3 C4 C10 . . 117.1(2) ?
C5 C4 C10 . . 120.7(2) ?
C6 C5 C4 . . 122.0(2) ?
C6 C5 Ru . . 113.07(16) ?
C4 C5 Ru . . 124.71(16) ?
C5 C6 C7 . . 116.0(2) ?
C5 C6 H6 . . 122.0 ?
C7 C6 H6 . . 122.0 ?
O6 C7 O5 . . 120.6(2) ?
O6 C7 C6 . . 123.1(2) ?
O5 C7 C6 . . 116.3(2) ?
O1 C8 O2 . . 121.8(2) ?
O1 C8 C1 . . 126.9(2) ?
O2 C8 C1 . . 111.25(19) ?
O2 C9 H9A . . 109.5 ?
O2 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
O2 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
O3 C10 O4 . . 121.5(2) ?
O3 C10 C4 . . 126.2(2) ?
O4 C10 C4 . . 112.3(2) ?
O4 C11 H11A . . 109.5 ?
O4 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
O4 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
O5 C12 H12A . . 109.5 ?
O5 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
O5 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
O7 C13 Ru . . 172.5(2) ?
C22 C21 C26 . . 118.1(2) ?
C22 C21 P1 . . 120.81(18) ?
C26 C21 P1 . . 120.95(17) ?
C23 C22 C21 . . 120.6(2) ?
C23 C22 H22 . . 119.7 ?
C21 C22 H22 . . 119.7 ?
C24 C23 C22 . . 120.7(2) ?
C24 C23 H23 . . 119.6 ?
C22 C23 H23 . . 119.6 ?
C23 C24 C25 . . 119.6(2) ?
C23 C24 H24 . . 120.2 ?
C25 C24 H24 . . 120.2 ?
C26 C25 C24 . . 120.1(2) ?
C26 C25 H25 . . 119.9 ?
C24 C25 H25 . . 119.9 ?
C25 C26 C21 . . 120.8(2) ?
C25 C26 H26 . . 119.6 ?
C21 C26 H26 . . 119.6 ?
C32 C31 C36 . . 118.5(2) ?
C32 C31 P1 . . 119.50(18) ?
C36 C31 P1 . . 121.94(18) ?
C33 C32 C31 . . 120.3(2) ?
C33 C32 H32 . . 119.9 ?
C31 C32 H32 . . 119.9 ?
C34 C33 C32 . . 120.5(2) ?
C34 C33 H33 . . 119.7 ?
C32 C33 H33 . . 119.7 ?
C35 C34 C33 . . 119.7(2) ?
C35 C34 H34 . . 120.1 ?
C33 C34 H34 . . 120.1 ?
C34 C35 C36 . . 120.2(2) ?
C34 C35 H35 . . 119.9 ?
C36 C35 H35 . . 119.9 ?
C35 C36 C31 . . 120.8(2) ?
C35 C36 H36 . . 119.6 ?
C31 C36 H36 . . 119.6 ?
C42 C41 C46 . . 118.5(2) ?
C42 C41 P1 . . 122.52(17) ?
C46 C41 P1 . . 118.21(18) ?
C43 C42 C41 . . 120.9(2) ?
C43 C42 H42 . . 119.6 ?
C41 C42 H42 . . 119.6 ?
C44 C43 C42 . . 120.1(2) ?
C44 C43 H43 . . 120.0 ?
C42 C43 H43 . . 120.0 ?
C43 C44 C45 . . 119.9(2) ?
C43 C44 H44 . . 120.1 ?
C45 C44 H44 . . 120.1 ?
C44 C45 C46 . . 120.3(2) ?
C44 C45 H45 . . 119.8 ?
C46 C45 H45 . . 119.8 ?
C45 C46 C41 . . 120.3(2) ?
C45 C46 H46 . . 119.8 ?
C41 C46 H46 . . 119.8 ?
C56 C51 C52 . . 118.1(2) ?
C56 C51 P2 . . 122.01(18) ?
C52 C51 P2 . . 119.59(18) ?
C53 C52 C51 . . 120.8(2) ?
C53 C52 H52 . . 119.6 ?
C51 C52 H52 . . 119.6 ?
C54 C53 C52 . . 120.0(2) ?
C54 C53 H53 . . 120.0 ?
C52 C53 H53 . . 120.0 ?
C55 C54 C53 . . 119.9(2) ?
C55 C54 H54 . . 120.0 ?
C53 C54 H54 . . 120.0 ?
C54 C55 C56 . . 120.0(2) ?
C54 C55 H55 . . 120.0 ?
C56 C55 H55 . . 120.0 ?
C55 C56 C51 . . 121.1(2) ?
C55 C56 H56 . . 119.4 ?
C51 C56 H56 . . 119.4 ?
C66 C61 C62 . . 118.7(2) ?
C66 C61 P2 . . 121.15(18) ?
C62 C61 P2 . . 119.62(18) ?
C63 C62 C61 . . 120.7(2) ?
C63 C62 H62 . . 119.6 ?
C61 C62 H62 . . 119.6 ?
C64 C63 C62 . . 120.0(2) ?
C64 C63 H63 . . 120.0 ?
C62 C63 H63 . . 120.0 ?
C63 C64 C65 . . 119.9(2) ?
C63 C64 H64 . . 120.1 ?
C65 C64 H64 . . 120.1 ?
C64 C65 C66 . . 120.3(2) ?
C64 C65 H65 . . 119.8 ?
C66 C65 H65 . . 119.8 ?
C65 C66 C61 . . 120.4(2) ?
C65 C66 H66 . . 119.8 ?
C61 C66 H66 . . 119.8 ?
C72 C71 C76 . . 118.6(2) ?
C72 C71 P2 . . 123.32(18) ?
C76 C71 P2 . . 117.82(17) ?
C73 C72 C71 . . 120.6(2) ?
C73 C72 H72 . . 119.7 ?
C71 C72 H72 . . 119.7 ?
C74 C73 C72 . . 120.1(2) ?
C74 C73 H73 . . 120.0 ?
C72 C73 H73 . . 120.0 ?
C75 C74 C73 . . 119.8(2) ?
C75 C74 H74 . . 120.1 ?
C73 C74 H74 . . 120.1 ?
C74 C75 C76 . . 120.0(2) ?
C74 C75 H75 . . 120.0 ?
C76 C75 H75 . . 120.0 ?
C75 C76 C71 . . 120.9(2) ?
C75 C76 H76 . . 119.5 ?
C71 C76 H76 . . 119.5 ?
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
Ru C13 . 1.907(2) y
Ru C1 . 2.038(2) y
Ru C5 . 2.110(2) y
Ru O6 . 2.2164(16) y
Ru P1 . 2.3796(6) y
Ru P2 . 2.3919(6) y
P1 C41 . 1.833(2) ?
P1 C21 . 1.838(2) ?
P1 C31 . 1.845(2) ?
P2 C61 . 1.832(2) ?
P2 C71 . 1.842(2) ?
P2 C51 . 1.844(2) ?
O1 C8 . 1.216(3) ?
O2 C8 . 1.354(3) ?
O2 C9 . 1.440(3) ?
O3 C10 . 1.214(3) ?
O4 C10 . 1.352(3) ?
O4 C11 . 1.442(3) ?
O5 C7 . 1.341(3) ?
O5 C12 . 1.450(3) ?
O6 C7 . 1.248(3) ?
O7 C13 . 1.154(3) ?
C1 C2 . 1.368(3) ?
C1 C8 . 1.501(3) ?
C2 C3 . 1.435(3) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.370(3) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.463(3) ?
C4 C10 . 1.497(3) ?
C5 C6 . 1.363(3) ?
C6 C7 . 1.432(3) ?
C6 H6 . 0.9300 ?
C9 H9A . 0.9600 ?
C9 H9B . 0.9600 ?
C9 H9C . 0.9600 ?
C11 H11A . 0.9600 ?
C11 H11B . 0.9600 ?
C11 H11C . 0.9600 ?
C12 H12A . 0.9600 ?
C12 H12B . 0.9600 ?
C12 H12C . 0.9600 ?
C21 C22 . 1.394(3) ?
C21 C26 . 1.406(3) ?
C22 C23 . 1.392(3) ?
C22 H22 . 0.9300 ?
C23 C24 . 1.377(4) ?
C23 H23 . 0.9300 ?
C24 C25 . 1.390(4) ?
C24 H24 . 0.9300 ?
C25 C26 . 1.387(3) ?
C25 H25 . 0.9300 ?
C26 H26 . 0.9300 ?
C31 C32 . 1.398(3) ?
C31 C36 . 1.400(3) ?
C32 C33 . 1.396(3) ?
C32 H32 . 0.9300 ?
C33 C34 . 1.385(4) ?
C33 H33 . 0.9300 ?
C34 C35 . 1.383(4) ?
C34 H34 . 0.9300 ?
C35 C36 . 1.394(3) ?
C35 H35 . 0.9300 ?
C36 H36 . 0.9300 ?
C41 C42 . 1.397(3) ?
C41 C46 . 1.400(3) ?
C42 C43 . 1.387(3) ?
C42 H42 . 0.9300 ?
C43 C44 . 1.385(3) ?
C43 H43 . 0.9300 ?
C44 C45 . 1.385(4) ?
C44 H44 . 0.9300 ?
C45 C46 . 1.391(3) ?
C45 H45 . 0.9300 ?
C46 H46 . 0.9300 ?
C51 C56 . 1.394(3) ?
C51 C52 . 1.404(3) ?
C52 C53 . 1.391(3) ?
C52 H52 . 0.9300 ?
C53 C54 . 1.389(4) ?
C53 H53 . 0.9300 ?
C54 C55 . 1.385(4) ?
C54 H54 . 0.9300 ?
C55 C56 . 1.392(3) ?
C55 H55 . 0.9300 ?
C56 H56 . 0.9300 ?
C61 C66 . 1.397(3) ?
C61 C62 . 1.399(3) ?
C62 C63 . 1.388(3) ?
C62 H62 . 0.9300 ?
C63 C64 . 1.387(3) ?
C63 H63 . 0.9300 ?
C64 C65 . 1.388(3) ?
C64 H64 . 0.9300 ?
C65 C66 . 1.390(3) ?
C65 H65 . 0.9300 ?
C66 H66 . 0.9300 ?
C71 C72 . 1.393(3) ?
C71 C76 . 1.397(3) ?
C72 C73 . 1.392(3) ?
C72 H72 . 0.9300 ?
C73 C74 . 1.389(4) ?
C73 H73 . 0.9300 ?
C74 C75 . 1.386(4) ?
C74 H74 . 0.9300 ?
C75 C76 . 1.386(3) ?
C75 H75 . 0.9300 ?
C76 H76 . 0.9300 ?
