#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:22:20 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179787 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/83/7008349.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7008349
loop_
_publ_author_name
'Wilton-Ely, James D E T'
'Honarkhah, Sanaz J.'
'Wang, Ming'
'Tocher, Derek A.'
'Slawin, Alexandra M. Z.'
_publ_section_title
;
 Sigma-organyl complexes of ruthenium and osmium supported by a
 mixed-donor ligand.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1930
_journal_page_last               1939
_journal_paper_doi               10.1039/b501906k
_journal_year                    2005
_chemical_formula_sum            'C49 H40 N2 O P2 Ru S'
_chemical_formula_weight         867.90
_chemical_name_systematic
;
?
;
_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                 109.123(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.773(3)
_cell_length_b                   15.086(4)
_cell_length_c                   19.255(5)
_cell_measurement_temperature    150(2)
_cell_volume                     4054.5(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker SMART APEX diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_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  0.0449
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            35137
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.75
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.558
_exptl_absorpt_correction_T_max  0.9361
_exptl_absorpt_correction_T_min  0.8330
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.923
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.730
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         9688
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.730
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0368
_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)+(0.0742P)²+8.6187P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.0995
_reflns_number_gt                8682
_reflns_number_total             9688
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b501906k.txt
_cod_data_source_block           str14
_cod_original_cell_volume        4054.4(16)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7008349
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_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.270046(11) 0.091890(10) 0.310745(8) 0.01620(6) Uani 1 1 d . . .
P1 P 0.11196(4) 0.10333(3) 0.31380(3) 0.01872(11) Uani 1 1 d . . .
P2 P 0.42665(4) 0.08433(3) 0.30377(3) 0.01821(11) Uani 1 1 d . . .
S1 S 0.22738(4) 0.21359(3) 0.21254(3) 0.02212(11) Uani 1 1 d . . .
N1 N 0.30014(12) 0.22317(11) 0.35498(9) 0.0198(3) Uani 1 1 d . . .
N2 N 0.27993(13) 0.35884(12) 0.30963(10) 0.0235(4) Uani 1 1 d . . .
O1 O 0.32429(14) -0.01920(13) 0.44674(10) 0.0410(4) Uani 1 1 d . . .
C1 C 0.30443(16) 0.02342(15) 0.39474(12) 0.0237(4) Uani 1 1 d . . .
C2 C 0.23628(15) -0.01806(13) 0.24768(11) 0.0199(4) Uani 1 1 d . . .
C3 C 0.22068(16) -0.08539(14) 0.21214(12) 0.0228(4) Uani 1 1 d . . .
C4 C 0.20657(15) -0.16631(14) 0.17019(12) 0.0227(4) Uani 1 1 d . . .
C5 C 0.24479(18) -0.24647(17) 0.20197(15) 0.0364(6) Uani 1 1 d . . .
H5A H 0.2810 -0.2486 0.2528 0.044 Uiso 1 1 calc R . .
C6 C 0.23079(19) -0.32340(17) 0.16044(18) 0.0417(6) Uani 1 1 d . . .
H6A H 0.2566 -0.3778 0.1834 0.050 Uiso 1 1 calc R . .
C7 C 0.18015(19) -0.32210(17) 0.08658(16) 0.0384(6) Uani 1 1 d . . .
H7A H 0.1724 -0.3746 0.0580 0.046 Uiso 1 1 calc R . .
C8 C 0.1412(3) -0.2440(2) 0.05503(15) 0.0520(8) Uani 1 1 d . . .
H8A H 0.1047 -0.2427 0.0042 0.062 Uiso 1 1 calc R . .
C9 C 0.1538(2) -0.16674(18) 0.09580(14) 0.0424(7) Uani 1 1 d . . .
H9A H 0.1260 -0.1132 0.0725 0.051 Uiso 1 1 calc R . .
C10 C 0.27020(14) 0.27128(14) 0.29409(11) 0.0197(4) Uani 1 1 d . . .
C11 C 0.33133(16) 0.28193(15) 0.41253(12) 0.0239(4) Uani 1 1 d . . .
H11A H 0.3571 0.2664 0.4630 0.029 Uiso 1 1 calc R . .
C12 C 0.31927(17) 0.36580(15) 0.38535(12) 0.0270(5) Uani 1 1 d . . .
H12A H 0.3348 0.4191 0.4130 0.032 Uiso 1 1 calc R . .
C13 C 0.2498(2) 0.43042(16) 0.25721(14) 0.0375(6) Uani 1 1 d . . .
H13A H 0.2245 0.4059 0.2074 0.056 Uiso 1 1 calc R . .
H13B H 0.3047 0.4688 0.2608 0.056 Uiso 1 1 calc R . .
H13C H 0.1998 0.4650 0.2678 0.056 Uiso 1 1 calc R . .
C21 C 0.06566(15) 0.01181(14) 0.35548(11) 0.0217(4) Uani 1 1 d . . .
C22 C 0.09123(17) -0.07473(15) 0.34495(13) 0.0265(5) Uani 1 1 d . . .
H22A H 0.1377 -0.0856 0.3216 0.032 Uiso 1 1 calc R . .
C23 C 0.04829(19) -0.14530(16) 0.36884(13) 0.0329(5) Uani 1 1 d . . .
H23A H 0.0657 -0.2044 0.3616 0.039 Uiso 1 1 calc R . .
C24 C -0.01932(18) -0.13035(17) 0.40292(13) 0.0331(5) Uani 1 1 d . . .
H24A H -0.0488 -0.1789 0.4185 0.040 Uiso 1 1 calc R . .
C25 C -0.04374(17) -0.04499(17) 0.41425(13) 0.0311(5) Uani 1 1 d . . .
H25A H -0.0895 -0.0347 0.4384 0.037 Uiso 1 1 calc R . .
C26 C -0.00204(16) 0.02616(15) 0.39063(12) 0.0259(4) Uani 1 1 d . . .
H26A H -0.0196 0.0850 0.3984 0.031 Uiso 1 1 calc R . .
C31 C 0.01339(16) 0.11124(15) 0.22611(12) 0.0251(4) Uani 1 1 d . . .
C32 C 0.02808(19) 0.08901(15) 0.16067(13) 0.0302(5) Uani 1 1 d . . .
H32A H 0.0905 0.0740 0.1606 0.036 Uiso 1 1 calc R . .
C33 C -0.0490(2) 0.08873(16) 0.09473(15) 0.0385(6) Uani 1 1 d . . .
H33A H -0.0387 0.0734 0.0501 0.046 Uiso 1 1 calc R . .
C34 C -0.1398(2) 0.1106(2) 0.09438(16) 0.0471(8) Uani 1 1 d . . .
H34A H -0.1920 0.1104 0.0496 0.056 Uiso 1 1 calc R . .
C35 C -0.15470(19) 0.1329(2) 0.15918(17) 0.0472(7) Uani 1 1 d . . .
H35A H -0.2173 0.1479 0.1589 0.057 Uiso 1 1 calc R . .
C36 C -0.07847(17) 0.13355(19) 0.22535(15) 0.0362(6) Uani 1 1 d . . .
H36A H -0.0892 0.1492 0.2698 0.043 Uiso 1 1 calc R . .
C41 C 0.09912(15) 0.20061(14) 0.36580(12) 0.0223(4) Uani 1 1 d . . .
C42 C 0.06714(18) 0.28079(16) 0.33104(15) 0.0315(5) Uani 1 1 d . . .
H42A H 0.0432 0.2835 0.2789 0.038 Uiso 1 1 calc R . .
C43 C 0.0699(2) 0.35729(17) 0.37227(17) 0.0430(7) Uani 1 1 d . . .
H43A H 0.0485 0.4121 0.3482 0.052 Uiso 1 1 calc R . .
C44 C 0.1038(2) 0.35352(18) 0.44807(17) 0.0423(6) Uani 1 1 d . . .
H44A H 0.1042 0.4055 0.4761 0.051 Uiso 1 1 calc R . .
C45 C 0.13708(19) 0.27429(18) 0.48342(15) 0.0351(5) Uani 1 1 d . . .
H45A H 0.1612 0.2720 0.5356 0.042 Uiso 1 1 calc R . .
C46 C 0.13516(16) 0.19821(16) 0.44262(13) 0.0268(4) Uani 1 1 d . . .
H46A H 0.1585 0.1440 0.4670 0.032 Uiso 1 1 calc R . .
C51 C 0.49926(14) 0.17740(14) 0.35118(12) 0.0213(4) Uani 1 1 d . . .
C52 C 0.50193(16) 0.25621(15) 0.31416(13) 0.0264(4) Uani 1 1 d . . .
H52A H 0.4706 0.2598 0.2626 0.032 Uiso 1 1 calc R . .
C53 C 0.55010(19) 0.32949(17) 0.35220(16) 0.0358(6) Uani 1 1 d . . .
H53A H 0.5515 0.3831 0.3267 0.043 Uiso 1 1 calc R . .
C54 C 0.59609(19) 0.32441(18) 0.42721(16) 0.0402(6) Uani 1 1 d . . .
H54A H 0.6303 0.3742 0.4530 0.048 Uiso 1 1 calc R . .
C55 C 0.59255(19) 0.24748(19) 0.46478(15) 0.0395(6) Uani 1 1 d . . .
H55A H 0.6237 0.2447 0.5164 0.047 Uiso 1 1 calc R . .
C56 C 0.54360(17) 0.17411(16) 0.42740(13) 0.0302(5) Uani 1 1 d . . .
H56A H 0.5402 0.1216 0.4536 0.036 Uiso 1 1 calc R . .
C61 C 0.49969(16) -0.01299(14) 0.34441(11) 0.0229(4) Uani 1 1 d . . .
C62 C 0.45498(19) -0.09369(15) 0.34488(14) 0.0306(5) Uani 1 1 d . . .
H62A H 0.3870 -0.0973 0.3275 0.037 Uiso 1 1 calc R . .
C63 C 0.5097(2) -0.16982(17) 0.37087(14) 0.0386(6) Uani 1 1 d . . .
H63A H 0.4787 -0.2248 0.3715 0.046 Uiso 1 1 calc R . .
C64 C 0.6085(2) -0.16552(18) 0.39556(14) 0.0400(6) Uani 1 1 d . . .
H64A H 0.6455 -0.2176 0.4121 0.048 Uiso 1 1 calc R . .
C65 C 0.6530(2) -0.08522(19) 0.39600(14) 0.0384(6) Uani 1 1 d . . .
H65A H 0.7210 -0.0820 0.4137 0.046 Uiso 1 1 calc R . .
C66 C 0.59969(17) -0.00889(18) 0.37085(13) 0.0319(5) Uani 1 1 d . . .
H66A H 0.6313 0.0461 0.3716 0.038 Uiso 1 1 calc R . .
C71 C 0.43946(16) 0.08505(13) 0.21189(12) 0.0213(4) Uani 1 1 d . . .
C72 C 0.36086(16) 0.07151(15) 0.14883(12) 0.0243(4) Uani 1 1 d . . .
H72A H 0.2989 0.0633 0.1527 0.029 Uiso 1 1 calc R . .
C73 C 0.37316(18) 0.07006(16) 0.07989(12) 0.0280(5) Uani 1 1 d . . .
H73A H 0.3191 0.0619 0.0370 0.034 Uiso 1 1 calc R . .
C74 C 0.46268(19) 0.08034(16) 0.07335(13) 0.0314(5) Uani 1 1 d . . .
H74A H 0.4704 0.0790 0.0263 0.038 Uiso 1 1 calc R . .
C75 C 0.54137(19) 0.09260(16) 0.13583(14) 0.0308(5) Uani 1 1 d . . .
H75A H 0.6034 0.0989 0.1317 0.037 Uiso 1 1 calc R . .
C76 C 0.52982(17) 0.09563(15) 0.20454(13) 0.0273(5) Uani 1 1 d . . .
H76A H 0.5840 0.1050 0.2471 0.033 Uiso 1 1 calc R . .
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'
N N 0.0061 0.0033 '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'
S S 0.1246 0.1234 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ru1 C2 90.58(9) . . ?
C1 Ru1 N1 101.96(8) . . ?
C2 Ru1 N1 167.37(7) . . ?
C1 Ru1 P1 90.55(7) . . ?
C2 Ru1 P1 91.35(6) . . ?
N1 Ru1 P1 90.04(5) . . ?
C1 Ru1 P2 91.68(7) . . ?
C2 Ru1 P2 88.84(6) . . ?
N1 Ru1 P2 89.29(5) . . ?
P1 Ru1 P2 177.759(18) . . ?
C1 Ru1 S1 168.24(7) . . ?
C2 Ru1 S1 101.08(6) . . ?
N1 Ru1 S1 66.43(5) . . ?
P1 Ru1 S1 87.696(19) . . ?
P2 Ru1 S1 90.076(19) . . ?
C41 P1 C31 105.01(11) . . ?
C41 P1 C21 104.16(10) . . ?
C31 P1 C21 98.85(10) . . ?
C41 P1 Ru1 110.77(7) . . ?
C31 P1 Ru1 118.33(8) . . ?
C21 P1 Ru1 117.94(7) . . ?
C51 P2 C61 103.61(10) . . ?
C51 P2 C71 104.38(10) . . ?
C61 P2 C71 100.55(9) . . ?
C51 P2 Ru1 111.18(7) . . ?
C61 P2 Ru1 117.60(7) . . ?
C71 P2 Ru1 117.72(7) . . ?
C10 S1 Ru1 76.19(7) . . ?
C10 N1 C11 106.64(18) . . ?
C10 N1 Ru1 100.88(13) . . ?
C11 N1 Ru1 152.44(15) . . ?
C10 N2 C12 106.53(18) . . ?
C10 N2 C13 126.12(19) . . ?
C12 N2 C13 127.27(19) . . ?
O1 C1 Ru1 178.9(2) . . ?
C3 C2 Ru1 176.63(19) . . ?
C2 C3 C4 177.4(2) . . ?
C9 C4 C5 117.4(2) . . ?
C9 C4 C3 120.8(2) . . ?
C5 C4 C3 121.8(2) . . ?
C6 C5 C4 120.8(2) . . ?
C7 C6 C5 120.9(3) . . ?
C8 C7 C6 118.8(2) . . ?
C7 C8 C9 121.1(3) . . ?
C8 C9 C4 121.0(3) . . ?
N1 C10 N2 111.03(18) . . ?
N1 C10 S1 116.47(15) . . ?
N2 C10 S1 132.50(17) . . ?
C12 C11 N1 108.84(19) . . ?
C11 C12 N2 106.96(19) . . ?
C22 C21 C26 119.2(2) . . ?
C22 C21 P1 118.90(17) . . ?
C26 C21 P1 121.57(17) . . ?
C23 C22 C21 119.6(2) . . ?
C24 C23 C22 120.7(2) . . ?
C25 C24 C23 119.8(2) . . ?
C24 C25 C26 120.4(2) . . ?
C25 C26 C21 120.3(2) . . ?
C32 C31 C36 119.3(2) . . ?
C32 C31 P1 120.40(18) . . ?
C36 C31 P1 120.09(19) . . ?
C31 C32 C33 120.1(3) . . ?
C34 C33 C32 120.3(3) . . ?
C35 C34 C33 119.8(2) . . ?
C34 C35 C36 120.5(3) . . ?
C31 C36 C35 119.9(3) . . ?
C42 C41 C46 118.9(2) . . ?
C42 C41 P1 121.16(18) . . ?
C46 C41 P1 119.23(17) . . ?
C41 C42 C43 120.3(2) . . ?
C44 C43 C42 120.1(3) . . ?
C43 C44 C45 120.2(2) . . ?
C44 C45 C46 119.9(2) . . ?
C45 C46 C41 120.5(2) . . ?
C52 C51 C56 119.0(2) . . ?
C52 C51 P2 120.82(17) . . ?
C56 C51 P2 119.70(17) . . ?
C53 C52 C51 120.4(2) . . ?
C54 C53 C52 119.9(2) . . ?
C55 C54 C53 120.3(2) . . ?
C54 C55 C56 120.2(2) . . ?
C55 C56 C51 120.1(2) . . ?
C62 C61 C66 119.0(2) . . ?
C62 C61 P2 119.32(18) . . ?
C66 C61 P2 121.52(18) . . ?
C61 C62 C63 120.2(2) . . ?
C64 C63 C62 120.4(3) . . ?
C65 C64 C63 119.5(2) . . ?
C64 C65 C66 120.8(3) . . ?
C65 C66 C61 120.1(2) . . ?
C72 C71 C76 118.7(2) . . ?
C72 C71 P2 121.22(17) . . ?
C76 C71 P2 120.05(17) . . ?
C71 C72 C73 120.0(2) . . ?
C74 C73 C72 120.8(2) . . ?
C73 C74 C75 119.6(2) . . ?
C74 C75 C76 120.1(2) . . ?
C75 C76 C71 120.8(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C1 1.845(2) . ?
Ru1 C2 2.019(2) . ?
Ru1 N1 2.1441(18) . ?
Ru1 P1 2.3617(8) . ?
Ru1 P2 2.3638(8) . ?
Ru1 S1 2.5618(7) . ?
P1 C41 1.821(2) . ?
P1 C31 1.837(2) . ?
P1 C21 1.838(2) . ?
P2 C51 1.820(2) . ?
P2 C61 1.838(2) . ?
P2 C71 1.840(2) . ?
S1 C10 1.724(2) . ?
N1 C10 1.325(3) . ?
N1 C11 1.375(3) . ?
N2 C10 1.352(3) . ?
N2 C12 1.385(3) . ?
N2 C13 1.445(3) . ?
O1 C1 1.144(3) . ?
C2 C3 1.204(3) . ?
C3 C4 1.441(3) . ?
C4 C9 1.388(3) . ?
C4 C5 1.389(3) . ?
C5 C6 1.386(4) . ?
C6 C7 1.373(4) . ?
C7 C8 1.363(4) . ?
C8 C9 1.384(4) . ?
C11 C12 1.358(3) . ?
C21 C22 1.392(3) . ?
C21 C26 1.396(3) . ?
C22 C23 1.392(3) . ?
C23 C24 1.382(4) . ?
C24 C25 1.374(4) . ?
C25 C26 1.386(3) . ?
C31 C32 1.388(4) . ?
C31 C36 1.394(3) . ?
C32 C33 1.400(3) . ?
C33 C34 1.380(5) . ?
C34 C35 1.377(5) . ?
C35 C36 1.397(4) . ?
C41 C42 1.388(3) . ?
C41 C46 1.399(3) . ?
C42 C43 1.394(4) . ?
C43 C44 1.380(4) . ?
C44 C45 1.384(4) . ?
C45 C46 1.386(3) . ?
C51 C52 1.393(3) . ?
C51 C56 1.398(3) . ?
C52 C53 1.387(3) . ?
C53 C54 1.382(4) . ?
C54 C55 1.378(4) . ?
C55 C56 1.387(3) . ?
C61 C62 1.386(3) . ?
C61 C66 1.397(3) . ?
C62 C63 1.399(3) . ?
C63 C64 1.381(4) . ?
C64 C65 1.377(4) . ?
C65 C66 1.390(3) . ?
C71 C72 1.393(3) . ?
C71 C76 1.397(3) . ?
C72 C73 1.398(3) . ?
C73 C74 1.378(4) . ?
C74 C75 1.384(4) . ?
C75 C76 1.389(3) . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 Ru1 P1 C41 90.86(10) . . . . ?
C2 Ru1 P1 C41 -178.54(10) . . . . ?
N1 Ru1 P1 C41 -11.10(9) . . . . ?
P2 Ru1 P1 C41 -83.7(5) . . . . ?
S1 Ru1 P1 C41 -77.50(8) . . . . ?
C1 Ru1 P1 C31 -147.86(11) . . . . ?
C2 Ru1 P1 C31 -57.27(10) . . . . ?
N1 Ru1 P1 C31 110.18(9) . . . . ?
P2 Ru1 P1 C31 37.6(5) . . . . ?
S1 Ru1 P1 C31 43.77(8) . . . . ?
C1 Ru1 P1 C21 -28.94(10) . . . . ?
C2 Ru1 P1 C21 61.65(10) . . . . ?
N1 Ru1 P1 C21 -130.91(9) . . . . ?
P2 Ru1 P1 C21 156.5(5) . . . . ?
S1 Ru1 P1 C21 162.69(8) . . . . ?
C1 Ru1 P2 C51 -92.08(10) . . . . ?
C2 Ru1 P2 C51 177.37(9) . . . . ?
N1 Ru1 P2 C51 9.86(9) . . . . ?
P1 Ru1 P2 C51 82.5(5) . . . . ?
S1 Ru1 P2 C51 76.29(8) . . . . ?
C1 Ru1 P2 C61 27.08(10) . . . . ?
C2 Ru1 P2 C61 -63.47(10) . . . . ?
N1 Ru1 P2 C61 129.02(9) . . . . ?
P1 Ru1 P2 C61 -158.3(5) . . . . ?
S1 Ru1 P2 C61 -164.55(8) . . . . ?
C1 Ru1 P2 C71 147.62(10) . . . . ?
C2 Ru1 P2 C71 57.08(9) . . . . ?
N1 Ru1 P2 C71 -110.43(9) . . . . ?
P1 Ru1 P2 C71 -37.8(5) . . . . ?
S1 Ru1 P2 C71 -44.01(8) . . . . ?
C1 Ru1 S1 C10 8.5(3) . . . . ?
C2 Ru1 S1 C10 -178.98(9) . . . . ?
N1 Ru1 S1 C10 -0.95(9) . . . . ?
P1 Ru1 S1 C10 90.10(7) . . . . ?
P2 Ru1 S1 C10 -90.15(7) . . . . ?
C1 Ru1 N1 C10 -176.81(14) . . . . ?
C2 Ru1 N1 C10 10.1(4) . . . . ?
P1 Ru1 N1 C10 -86.24(12) . . . . ?
P2 Ru1 N1 C10 91.62(12) . . . . ?
S1 Ru1 N1 C10 1.23(11) . . . . ?
C1 Ru1 N1 C11 0.1(3) . . . . ?
C2 Ru1 N1 C11 -173.0(3) . . . . ?
P1 Ru1 N1 C11 90.6(3) . . . . ?
P2 Ru1 N1 C11 -91.5(3) . . . . ?
S1 Ru1 N1 C11 178.1(3) . . . . ?
C2 Ru1 C1 O1 -79(11) . . . . ?
N1 Ru1 C1 O1 102(11) . . . . ?
P1 Ru1 C1 O1 12(11) . . . . ?
P2 Ru1 C1 O1 -168(100) . . . . ?
S1 Ru1 C1 O1 94(11) . . . . ?
C1 Ru1 C2 C3 -50(3) . . . . ?
N1 Ru1 C2 C3 123(3) . . . . ?
P1 Ru1 C2 C3 -141(3) . . . . ?
P2 Ru1 C2 C3 41(3) . . . . ?
S1 Ru1 C2 C3 131(3) . . . . ?
Ru1 C2 C3 C4 -30(8) . . . . ?
C2 C3 C4 C9 -117(5) . . . . ?
C2 C3 C4 C5 63(5) . . . . ?
C9 C4 C5 C6 0.3(4) . . . . ?
C3 C4 C5 C6 -179.6(2) . . . . ?
C4 C5 C6 C7 1.1(4) . . . . ?
C5 C6 C7 C8 -2.0(4) . . . . ?
C6 C7 C8 C9 1.5(5) . . . . ?
C7 C8 C9 C4 -0.1(5) . . . . ?
C5 C4 C9 C8 -0.8(4) . . . . ?
C3 C4 C9 C8 179.1(3) . . . . ?
C11 N1 C10 N2 -0.5(2) . . . . ?
Ru1 N1 C10 N2 178.05(14) . . . . ?
C11 N1 C10 S1 179.64(15) . . . . ?
Ru1 N1 C10 S1 -1.87(17) . . . . ?
C12 N2 C10 N1 0.4(2) . . . . ?
C13 N2 C10 N1 -176.4(2) . . . . ?
C12 N2 C10 S1 -179.66(18) . . . . ?
C13 N2 C10 S1 3.5(4) . . . . ?
Ru1 S1 C10 N1 1.58(14) . . . . ?
Ru1 S1 C10 N2 -178.3(2) . . . . ?
C10 N1 C11 C12 0.3(2) . . . . ?
Ru1 N1 C11 C12 -176.5(2) . . . . ?
N1 C11 C12 N2 0.0(3) . . . . ?
C10 N2 C12 C11 -0.3(2) . . . . ?
C13 N2 C12 C11 176.5(2) . . . . ?
C41 P1 C21 C22 -160.38(18) . . . . ?
C31 P1 C21 C22 91.59(19) . . . . ?
Ru1 P1 C21 C22 -37.2(2) . . . . ?
C41 P1 C21 C26 26.4(2) . . . . ?
C31 P1 C21 C26 -81.6(2) . . . . ?
Ru1 P1 C21 C26 149.65(16) . . . . ?
C26 C21 C22 C23 0.7(3) . . . . ?
P1 C21 C22 C23 -172.65(18) . . . . ?
C21 C22 C23 C24 -0.1(4) . . . . ?
C22 C23 C24 C25 -0.8(4) . . . . ?
C23 C24 C25 C26 1.0(4) . . . . ?
C24 C25 C26 C21 -0.4(4) . . . . ?
C22 C21 C26 C25 -0.5(3) . . . . ?
P1 C21 C26 C25 172.69(18) . . . . ?
C41 P1 C31 C32 140.00(18) . . . . ?
C21 P1 C31 C32 -112.66(19) . . . . ?
Ru1 P1 C31 C32 15.8(2) . . . . ?
C41 P1 C31 C36 -44.6(2) . . . . ?
C21 P1 C31 C36 62.7(2) . . . . ?
Ru1 P1 C31 C36 -168.75(17) . . . . ?
C36 C31 C32 C33 -0.3(3) . . . . ?
P1 C31 C32 C33 175.17(17) . . . . ?
C31 C32 C33 C34 0.1(4) . . . . ?
C32 C33 C34 C35 0.0(4) . . . . ?
C33 C34 C35 C36 0.1(4) . . . . ?
C32 C31 C36 C35 0.4(4) . . . . ?
P1 C31 C36 C35 -175.1(2) . . . . ?
C34 C35 C36 C31 -0.3(4) . . . . ?
C31 P1 C41 C42 -35.2(2) . . . . ?
C21 P1 C41 C42 -138.56(19) . . . . ?
Ru1 P1 C41 C42 93.68(19) . . . . ?
C31 P1 C41 C46 154.32(17) . . . . ?
C21 P1 C41 C46 50.91(19) . . . . ?
Ru1 P1 C41 C46 -76.85(17) . . . . ?
C46 C41 C42 C43 -0.8(4) . . . . ?
P1 C41 C42 C43 -171.3(2) . . . . ?
C41 C42 C43 C44 -0.6(4) . . . . ?
C42 C43 C44 C45 1.5(4) . . . . ?
C43 C44 C45 C46 -0.9(4) . . . . ?
C44 C45 C46 C41 -0.5(4) . . . . ?
C42 C41 C46 C45 1.3(3) . . . . ?
P1 C41 C46 C45 172.06(18) . . . . ?
C61 P2 C51 C52 143.13(18) . . . . ?
C71 P2 C51 C52 38.3(2) . . . . ?
Ru1 P2 C51 C52 -89.65(18) . . . . ?
C61 P2 C51 C56 -44.8(2) . . . . ?
C71 P2 C51 C56 -149.62(18) . . . . ?
Ru1 P2 C51 C56 82.47(18) . . . . ?
C56 C51 C52 C53 1.7(3) . . . . ?
P2 C51 C52 C53 173.88(18) . . . . ?
C51 C52 C53 C54 0.3(4) . . . . ?
C52 C53 C54 C55 -1.5(4) . . . . ?
C53 C54 C55 C56 0.7(4) . . . . ?
C54 C55 C56 C51 1.3(4) . . . . ?
C52 C51 C56 C55 -2.5(4) . . . . ?
P2 C51 C56 C55 -174.7(2) . . . . ?
C51 P2 C61 C62 154.13(18) . . . . ?
C71 P2 C61 C62 -98.11(19) . . . . ?
Ru1 P2 C61 C62 31.0(2) . . . . ?
C51 P2 C61 C66 -29.8(2) . . . . ?
C71 P2 C61 C66 77.9(2) . . . . ?
Ru1 P2 C61 C66 -152.91(16) . . . . ?
C66 C61 C62 C63 -0.6(4) . . . . ?
P2 C61 C62 C63 175.54(19) . . . . ?
C61 C62 C63 C64 -0.7(4) . . . . ?
C62 C63 C64 C65 1.5(4) . . . . ?
C63 C64 C65 C66 -1.0(4) . . . . ?
C64 C65 C66 C61 -0.3(4) . . . . ?
C62 C61 C66 C65 1.1(3) . . . . ?
P2 C61 C66 C65 -175.00(19) . . . . ?
C51 P2 C71 C72 -137.16(18) . . . . ?
C61 P2 C71 C72 115.69(18) . . . . ?
Ru1 P2 C71 C72 -13.4(2) . . . . ?
C51 P2 C71 C76 45.52(19) . . . . ?
C61 P2 C71 C76 -61.62(19) . . . . ?
Ru1 P2 C71 C76 169.31(15) . . . . ?
C76 C71 C72 C73 -0.9(3) . . . . ?
P2 C71 C72 C73 -178.30(17) . . . . ?
C71 C72 C73 C74 1.1(4) . . . . ?
C72 C73 C74 C75 -0.2(4) . . . . ?
C73 C74 C75 C76 -0.8(4) . . . . ?
C74 C75 C76 C71 1.0(3) . . . . ?
C72 C71 C76 C75 -0.1(3) . . . . ?
P2 C71 C76 C75 177.26(17) . . . . ?
