#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:22:20 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179787 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/83/7008346.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_7008346
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            'C56 H48 Cl2 N2 P2 Ru S2'
_chemical_formula_weight         1046.99
_chemical_name_systematic
;
?
;
_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     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.0690(10)
_cell_angle_beta                 100.5600(10)
_cell_angle_gamma                97.9500(10)
_cell_formula_units_Z            2
_cell_length_a                   10.9391(7)
_cell_length_b                   12.3109(7)
_cell_length_c                   19.1341(11)
_cell_measurement_temperature    293(2)
_cell_volume                     2411.6(2)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.928
_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  0.0148
_diffrn_reflns_av_sigmaI/netI    0.0236
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            21333
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.13
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.630
_exptl_absorpt_correction_T_max  0.8385
_exptl_absorpt_correction_T_min  0.7520
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1076
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.29
_refine_diff_density_max         1.881
_refine_diff_density_min         -1.684
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         11124
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0470P)²+4.3347P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.0980
_reflns_number_gt                10488
_reflns_number_total             11124
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b501906k.txt
_cod_data_source_block           str7
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7008346
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.654976(15) 0.845977(14) 0.741827(9) 0.01243(6) Uani 1 1 d . . .
P1 P 0.72211(5) 1.04507(5) 0.75844(3) 0.01457(11) Uani 1 1 d . . .
P2 P 0.62852(5) 0.64398(5) 0.72712(3) 0.01450(11) Uani 1 1 d . . .
S1 S 0.72611(6) 0.79724(5) 0.57459(3) 0.02361(12) Uani 1 1 d . . .
S2 S 0.85791(5) 0.86390(5) 0.84037(3) 0.01882(11) Uani 1 1 d . . .
N1 N 0.62744(17) 0.87830(16) 0.85664(10) 0.0165(4) Uani 1 1 d . . .
N2 N 0.75336(19) 0.89815(18) 0.96487(11) 0.0207(4) Uani 1 1 d . . .
C1 C 0.6943(2) 0.82022(18) 0.65327(12) 0.0162(4) Uani 1 1 d . . .
C2 C 0.7449(2) 0.88112(18) 0.89137(12) 0.0168(4) Uani 1 1 d . . .
C3 C 0.6335(2) 0.9071(2) 0.97697(13) 0.0223(5) Uani 1 1 d . . .
H3A H 0.6103 0.9193 1.0222 0.027 Uiso 1 1 calc R . .
C4 C 0.5570(2) 0.8948(2) 0.91037(13) 0.0195(4) Uani 1 1 d . . .
H4A H 0.4710 0.8969 0.9019 0.023 Uiso 1 1 calc R . .
C5 C 0.8667(3) 0.9012(3) 1.01867(15) 0.0361(7) Uani 1 1 d . . .
H5A H 0.9357 0.8927 0.9945 0.054 Uiso 1 1 calc R . .
H5B H 0.8523 0.8401 1.0410 0.054 Uiso 1 1 calc R . .
H5C H 0.8871 0.9729 1.0561 0.054 Uiso 1 1 calc R . .
C6 C 0.4661(2) 0.84427(18) 0.69278(12) 0.0156(4) Uani 1 1 d . . .
C7 C 0.3779(2) 0.85147(19) 0.74402(12) 0.0167(4) Uani 1 1 d . . .
C8 C 0.3240(2) 0.7562(2) 0.76313(13) 0.0210(4) Uani 1 1 d . . .
H8A H 0.3473 0.6865 0.7457 0.025 Uiso 1 1 calc R . .
C9 C 0.2366(2) 0.7632(2) 0.80742(15) 0.0275(5) Uani 1 1 d . . .
H9A H 0.2008 0.6981 0.8184 0.033 Uiso 1 1 calc R . .
C10 C 0.2026(2) 0.8664(3) 0.83533(14) 0.0292(6) Uani 1 1 d . . .
H10A H 0.1450 0.8716 0.8657 0.035 Uiso 1 1 calc R . .
C11 C 0.2554(2) 0.9615(2) 0.81749(14) 0.0268(5) Uani 1 1 d . . .
H11A H 0.2327 1.0312 0.8359 0.032 Uiso 1 1 calc R . .
C12 C 0.3420(2) 0.9550(2) 0.77245(13) 0.0207(4) Uani 1 1 d . . .
H12A H 0.3764 1.0202 0.7611 0.025 Uiso 1 1 calc R . .
C13 C 0.4208(2) 0.8437(2) 0.62285(13) 0.0184(4) Uani 1 1 d . . .
H13A H 0.4796 0.8450 0.5934 0.022 Uiso 1 1 calc R . .
C14 C 0.2872(2) 0.8411(2) 0.58623(12) 0.0182(4) Uani 1 1 d . . .
C15 C 0.1847(2) 0.7658(2) 0.59212(13) 0.0237(5) Uani 1 1 d . . .
H15A H 0.1987 0.7159 0.6209 0.028 Uiso 1 1 calc R . .
C16 C 0.0623(2) 0.7639(2) 0.55584(14) 0.0270(5) Uani 1 1 d . . .
H16A H -0.0050 0.7142 0.5615 0.032 Uiso 1 1 calc R . .
C17 C 0.0392(2) 0.8354(2) 0.51123(14) 0.0271(5) Uani 1 1 d . . .
H17A H -0.0431 0.8336 0.4867 0.033 Uiso 1 1 calc R . .
C18 C 0.1397(2) 0.9095(2) 0.50343(14) 0.0265(5) Uani 1 1 d . . .
H18A H 0.1254 0.9575 0.4733 0.032 Uiso 1 1 calc R . .
C19 C 0.2617(2) 0.9121(2) 0.54064(14) 0.0233(5) Uani 1 1 d . . .
H19A H 0.3286 0.9625 0.5351 0.028 Uiso 1 1 calc R . .
C21 C 0.7552(2) 1.13499(19) 0.85388(12) 0.0188(4) Uani 1 1 d . . .
C22 C 0.6587(2) 1.1381(2) 0.89271(13) 0.0233(5) Uani 1 1 d . . .
H22A H 0.5782 1.0951 0.8697 0.028 Uiso 1 1 calc R . .
C23 C 0.6818(3) 1.2050(2) 0.96542(15) 0.0317(6) Uani 1 1 d . . .
H23A H 0.6168 1.2068 0.9907 0.038 Uiso 1 1 calc R . .
C24 C 0.8016(3) 1.2690(2) 1.00015(15) 0.0348(6) Uani 1 1 d . . .
H24A H 0.8170 1.3140 1.0487 0.042 Uiso 1 1 calc R . .
C25 C 0.8979(3) 1.2660(2) 0.96278(15) 0.0326(6) Uani 1 1 d . . .
H25A H 0.9784 1.3087 0.9862 0.039 Uiso 1 1 calc R . .
C26 C 0.8752(2) 1.1991(2) 0.88989(14) 0.0255(5) Uani 1 1 d . . .
H26A H 0.9409 1.1973 0.8651 0.031 Uiso 1 1 calc R . .
C31 C 0.8681(2) 1.08325(19) 0.72839(12) 0.0177(4) Uani 1 1 d . . .
C32 C 0.8972(2) 1.1912(2) 0.71677(14) 0.0232(5) Uani 1 1 d . . .
H32A H 0.8440 1.2432 0.7261 0.028 Uiso 1 1 calc R . .
C33 C 1.0046(2) 1.2210(2) 0.69151(15) 0.0283(5) Uani 1 1 d . . .
H33A H 1.0233 1.2930 0.6843 0.034 Uiso 1 1 calc R . .
C34 C 1.0840(2) 1.1443(2) 0.67703(14) 0.0279(5) Uani 1 1 d . . .
H34A H 1.1556 1.1644 0.6597 0.034 Uiso 1 1 calc R . .
C35 C 1.0571(2) 1.0379(2) 0.68833(13) 0.0239(5) Uani 1 1 d . . .
H35A H 1.1106 0.9863 0.6786 0.029 Uiso 1 1 calc R . .
C36 C 0.9499(2) 1.0074(2) 0.71433(13) 0.0198(4) Uani 1 1 d . . .
H36A H 0.9329 0.9359 0.7223 0.024 Uiso 1 1 calc R . .
C41 C 0.6174(2) 1.11582(18) 0.70614(13) 0.0173(4) Uani 1 1 d . . .
C42 C 0.6072(2) 1.0915(2) 0.62979(13) 0.0220(5) Uani 1 1 d . . .
H42A H 0.6539 1.0413 0.6073 0.026 Uiso 1 1 calc R . .
C43 C 0.5283(2) 1.1413(2) 0.58736(14) 0.0249(5) Uani 1 1 d . . .
H43A H 0.5242 1.1263 0.5369 0.030 Uiso 1 1 calc R . .
C44 C 0.4554(2) 1.2134(2) 0.61959(15) 0.0257(5) Uani 1 1 d . . .
H44A H 0.4013 1.2459 0.5908 0.031 Uiso 1 1 calc R . .
C45 C 0.4635(3) 1.2368(2) 0.69481(15) 0.0273(5) Uani 1 1 d . . .
H45A H 0.4138 1.2843 0.7166 0.033 Uiso 1 1 calc R . .
C46 C 0.5454(2) 1.1899(2) 0.73802(14) 0.0228(5) Uani 1 1 d . . .
H46A H 0.5522 1.2082 0.7889 0.027 Uiso 1 1 calc R . .
C51 C 0.7417(2) 0.57354(19) 0.68201(12) 0.0173(4) Uani 1 1 d . . .
C52 C 0.8644(2) 0.6305(2) 0.68909(14) 0.0225(5) Uani 1 1 d . . .
H52A H 0.8884 0.7075 0.7146 0.027 Uiso 1 1 calc R . .
C53 C 0.9513(2) 0.5732(2) 0.65837(16) 0.0274(5) Uani 1 1 d . . .
H53A H 1.0333 0.6119 0.6639 0.033 Uiso 1 1 calc R . .
C54 C 0.9162(3) 0.4591(2) 0.61971(15) 0.0278(5) Uani 1 1 d . . .
H54A H 0.9739 0.4214 0.5983 0.033 Uiso 1 1 calc R . .
C55 C 0.7950(3) 0.4009(2) 0.61289(15) 0.0274(5) Uani 1 1 d . . .
H55A H 0.7717 0.3238 0.5875 0.033 Uiso 1 1 calc R . .
C56 C 0.7085(2) 0.4575(2) 0.64389(14) 0.0225(5) Uani 1 1 d . . .
H56A H 0.6273 0.4179 0.6393 0.027 Uiso 1 1 calc R . .
C61 C 0.6449(2) 0.5963(2) 0.81139(13) 0.0203(4) Uani 1 1 d . . .
C62 C 0.7350(3) 0.5319(3) 0.82889(16) 0.0348(6) Uani 1 1 d . . .
H62A H 0.7908 0.5144 0.7984 0.042 Uiso 1 1 calc R . .
C63 C 0.7417(4) 0.4936(3) 0.89201(18) 0.0469(8) Uani 1 1 d . . .
H63A H 0.8011 0.4494 0.9029 0.056 Uiso 1 1 calc R . .
C64 C 0.6615(3) 0.5202(3) 0.93831(16) 0.0404(7) Uani 1 1 d . . .
H64A H 0.6664 0.4939 0.9802 0.048 Uiso 1 1 calc R . .
C65 C 0.5735(3) 0.5862(2) 0.92242(15) 0.0326(6) Uani 1 1 d . . .
H65A H 0.5199 0.6054 0.9541 0.039 Uiso 1 1 calc R . .
C66 C 0.5648(2) 0.6240(2) 0.85938(14) 0.0239(5) Uani 1 1 d . . .
H66A H 0.5051 0.6681 0.8489 0.029 Uiso 1 1 calc R . .
C71 C 0.4784(2) 0.55846(18) 0.66831(12) 0.0174(4) Uani 1 1 d . . .
C72 C 0.3906(2) 0.49288(19) 0.69297(14) 0.0208(4) Uani 1 1 d . . .
H72A H 0.4097 0.4871 0.7412 0.025 Uiso 1 1 calc R . .
C73 C 0.2747(2) 0.4359(2) 0.64637(15) 0.0269(5) Uani 1 1 d . . .
H73A H 0.2158 0.3936 0.6637 0.032 Uiso 1 1 calc R . .
C74 C 0.2474(2) 0.4423(2) 0.57411(15) 0.0291(6) Uani 1 1 d . . .
H74A H 0.1702 0.4037 0.5427 0.035 Uiso 1 1 calc R . .
C75 C 0.3343(3) 0.5056(2) 0.54860(15) 0.0292(5) Uani 1 1 d . . .
H75A H 0.3160 0.5087 0.4998 0.035 Uiso 1 1 calc R . .
C76 C 0.4489(2) 0.5648(2) 0.59553(14) 0.0238(5) Uani 1 1 d . . .
H76A H 0.5062 0.6089 0.5784 0.029 Uiso 1 1 calc R . .
Cl1 Cl 0.35872(12) 0.29143(12) 0.87368(7) 0.0786(3) Uani 1 1 d . . .
Cl2 Cl 0.20475(18) 0.45356(12) 0.84462(8) 0.0983(5) Uani 1 1 d . . .
C81 C 0.2080(4) 0.3255(4) 0.8688(2) 0.0611(11) Uani 1 1 d . . .
H81A H 0.1858 0.3329 0.9164 0.073 Uiso 1 1 calc R . .
H81B H 0.1460 0.2646 0.8323 0.073 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'
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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ru1 C6 90.45(9) . . ?
C1 Ru1 N1 173.98(8) . . ?
C6 Ru1 N1 95.57(8) . . ?
C1 Ru1 P1 88.34(7) . . ?
C6 Ru1 P1 94.09(6) . . ?
N1 Ru1 P1 91.12(5) . . ?
C1 Ru1 P2 87.84(7) . . ?
C6 Ru1 P2 95.93(6) . . ?
N1 Ru1 P2 91.63(5) . . ?
P1 Ru1 P2 169.30(2) . . ?
C1 Ru1 S2 108.29(7) . . ?
C6 Ru1 S2 161.23(6) . . ?
N1 Ru1 S2 65.69(5) . . ?
P1 Ru1 S2 85.601(19) . . ?
P2 Ru1 S2 86.116(19) . . ?
C41 P1 C21 104.03(10) . . ?
C41 P1 C31 99.51(10) . . ?
C21 P1 C31 103.26(11) . . ?
C41 P1 Ru1 117.35(7) . . ?
C21 P1 Ru1 115.55(8) . . ?
C31 P1 Ru1 114.93(8) . . ?
C71 P2 C51 100.82(10) . . ?
C71 P2 C61 104.24(11) . . ?
C51 P2 C61 101.34(11) . . ?
C71 P2 Ru1 115.72(7) . . ?
C51 P2 Ru1 115.12(7) . . ?
C61 P2 Ru1 117.30(8) . . ?
C2 S2 Ru1 76.88(8) . . ?
C2 N1 C4 106.49(19) . . ?
C2 N1 Ru1 98.88(14) . . ?
C4 N1 Ru1 154.62(16) . . ?
C2 N2 C3 106.97(19) . . ?
C2 N2 C5 125.2(2) . . ?
C3 N2 C5 127.8(2) . . ?
S1 C1 Ru1 178.90(14) . . ?
N1 C2 N2 110.7(2) . . ?
N1 C2 S2 118.54(17) . . ?
N2 C2 S2 130.74(17) . . ?
C4 C3 N2 106.8(2) . . ?
C3 C4 N1 109.0(2) . . ?
C13 C6 C7 118.3(2) . . ?
C13 C6 Ru1 126.64(17) . . ?
C7 C6 Ru1 114.97(15) . . ?
C8 C7 C12 117.3(2) . . ?
C8 C7 C6 122.3(2) . . ?
C12 C7 C6 120.3(2) . . ?
C9 C8 C7 121.5(2) . . ?
C10 C9 C8 120.4(2) . . ?
C11 C10 C9 118.9(2) . . ?
C10 C11 C12 121.1(2) . . ?
C11 C12 C7 120.8(2) . . ?
C6 C13 C14 127.9(2) . . ?
C15 C14 C19 117.3(2) . . ?
C15 C14 C13 122.8(2) . . ?
C19 C14 C13 119.9(2) . . ?
C16 C15 C14 121.2(2) . . ?
C17 C16 C15 120.5(2) . . ?
C16 C17 C18 119.3(2) . . ?
C17 C18 C19 119.9(2) . . ?
C18 C19 C14 121.8(2) . . ?
C26 C21 C22 118.6(2) . . ?
C26 C21 P1 121.81(19) . . ?
C22 C21 P1 119.62(18) . . ?
C23 C22 C21 120.7(2) . . ?
C24 C23 C22 120.0(3) . . ?
C25 C24 C23 120.0(3) . . ?
C24 C25 C26 120.2(3) . . ?
C21 C26 C25 120.6(2) . . ?
C36 C31 C32 118.4(2) . . ?
C36 C31 P1 122.33(17) . . ?
C32 C31 P1 119.19(18) . . ?
C33 C32 C31 120.5(2) . . ?
C34 C33 C32 120.3(2) . . ?
C35 C34 C33 120.0(2) . . ?
C34 C35 C36 120.2(2) . . ?
C35 C36 C31 120.6(2) . . ?
C46 C41 C42 118.5(2) . . ?
C46 C41 P1 123.45(18) . . ?
C42 C41 P1 118.05(17) . . ?
C43 C42 C41 120.6(2) . . ?
C42 C43 C44 120.4(2) . . ?
C45 C44 C43 119.4(2) . . ?
C44 C45 C46 120.4(2) . . ?
C45 C46 C41 120.7(2) . . ?
C52 C51 C56 118.5(2) . . ?
C52 C51 P2 121.55(18) . . ?
C56 C51 P2 119.81(17) . . ?
C53 C52 C51 120.6(2) . . ?
C54 C53 C52 120.2(2) . . ?
C53 C54 C55 119.9(2) . . ?
C54 C55 C56 120.0(2) . . ?
C55 C56 C51 120.8(2) . . ?
C62 C61 C66 118.6(2) . . ?
C62 C61 P2 121.6(2) . . ?
C66 C61 P2 119.77(18) . . ?
C63 C62 C61 120.0(3) . . ?
C64 C63 C62 120.8(3) . . ?
C63 C64 C65 119.7(3) . . ?
C64 C65 C66 120.2(3) . . ?
C65 C66 C61 120.7(2) . . ?
C72 C71 C76 118.8(2) . . ?
C72 C71 P2 123.89(18) . . ?
C76 C71 P2 117.21(17) . . ?
C73 C72 C71 120.7(2) . . ?
C74 C73 C72 119.7(2) . . ?
C75 C74 C73 120.2(2) . . ?
C74 C75 C76 120.2(2) . . ?
C75 C76 C71 120.3(2) . . ?
Cl1 C81 Cl2 110.4(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 1.789(2) . ?
Ru1 C6 2.102(2) . ?
Ru1 N1 2.2195(19) . ?
Ru1 P1 2.3845(6) . ?
Ru1 P2 2.4037(6) . ?
Ru1 S2 2.5807(6) . ?
P1 C41 1.831(2) . ?
P1 C21 1.832(2) . ?
P1 C31 1.834(2) . ?
P2 C71 1.828(2) . ?
P2 C51 1.832(2) . ?
P2 C61 1.833(2) . ?
S1 C1 1.575(2) . ?
S2 C2 1.715(2) . ?
N1 C2 1.326(3) . ?
N1 C4 1.387(3) . ?
N2 C2 1.354(3) . ?
N2 C3 1.387(3) . ?
N2 C5 1.449(3) . ?
C3 C4 1.352(3) . ?
C6 C13 1.337(3) . ?
C6 C7 1.493(3) . ?
C7 C8 1.398(3) . ?
C7 C12 1.398(3) . ?
C8 C9 1.387(3) . ?
C9 C10 1.383(4) . ?
C10 C11 1.378(4) . ?
C11 C12 1.391(3) . ?
C13 C14 1.493(3) . ?
C14 C15 1.392(3) . ?
C14 C19 1.397(3) . ?
C15 C16 1.385(3) . ?
C16 C17 1.384(4) . ?
C17 C18 1.384(4) . ?
C18 C19 1.385(3) . ?
C21 C26 1.393(3) . ?
C21 C22 1.397(3) . ?
C22 C23 1.391(4) . ?
C23 C24 1.386(4) . ?
C24 C25 1.377(4) . ?
C25 C26 1.394(4) . ?
C31 C36 1.394(3) . ?
C31 C32 1.403(3) . ?
C32 C33 1.388(3) . ?
C33 C34 1.383(4) . ?
C34 C35 1.380(4) . ?
C35 C36 1.394(3) . ?
C41 C46 1.388(3) . ?
C41 C42 1.398(3) . ?
C42 C43 1.383(3) . ?
C43 C44 1.384(4) . ?
C44 C45 1.381(4) . ?
C45 C46 1.387(3) . ?
C51 C52 1.392(3) . ?
C51 C56 1.399(3) . ?
C52 C53 1.392(3) . ?
C53 C54 1.382(4) . ?
C54 C55 1.384(4) . ?
C55 C56 1.386(3) . ?
C61 C62 1.393(4) . ?
C61 C66 1.397(3) . ?
C62 C63 1.393(4) . ?
C63 C64 1.373(5) . ?
C64 C65 1.382(4) . ?
C65 C66 1.386(4) . ?
C71 C72 1.391(3) . ?
C71 C76 1.394(3) . ?
C72 C73 1.389(3) . ?
C73 C74 1.384(4) . ?
C74 C75 1.378(4) . ?
C75 C76 1.388(3) . ?
Cl1 C81 1.748(5) . ?
Cl2 C81 1.751(5) . ?
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 74.32(11) . . . . ?
C6 Ru1 P1 C41 -16.01(10) . . . . ?
N1 Ru1 P1 C41 -111.68(10) . . . . ?
P2 Ru1 P1 C41 143.43(12) . . . . ?
S2 Ru1 P1 C41 -177.19(9) . . . . ?
C1 Ru1 P1 C21 -162.33(11) . . . . ?
C6 Ru1 P1 C21 107.34(10) . . . . ?
N1 Ru1 P1 C21 11.67(10) . . . . ?
P2 Ru1 P1 C21 -93.22(13) . . . . ?
S2 Ru1 P1 C21 -53.84(9) . . . . ?
C1 Ru1 P1 C31 -42.15(10) . . . . ?
C6 Ru1 P1 C31 -132.48(10) . . . . ?
N1 Ru1 P1 C31 131.85(9) . . . . ?
P2 Ru1 P1 C31 26.96(14) . . . . ?
S2 Ru1 P1 C31 66.35(8) . . . . ?
C1 Ru1 P2 C71 -79.63(11) . . . . ?
C6 Ru1 P2 C71 10.60(10) . . . . ?
N1 Ru1 P2 C71 106.37(10) . . . . ?
P1 Ru1 P2 C71 -148.78(12) . . . . ?
S2 Ru1 P2 C71 171.87(8) . . . . ?
C1 Ru1 P2 C51 37.50(11) . . . . ?
C6 Ru1 P2 C51 127.72(10) . . . . ?
N1 Ru1 P2 C51 -136.50(9) . . . . ?
P1 Ru1 P2 C51 -31.66(14) . . . . ?
S2 Ru1 P2 C51 -71.01(8) . . . . ?
C1 Ru1 P2 C61 156.60(11) . . . . ?
C6 Ru1 P2 C61 -113.17(11) . . . . ?
N1 Ru1 P2 C61 -17.40(10) . . . . ?
P1 Ru1 P2 C61 87.45(14) . . . . ?
S2 Ru1 P2 C61 48.10(9) . . . . ?
C1 Ru1 S2 C2 -179.36(10) . . . . ?
C6 Ru1 S2 C2 4.1(2) . . . . ?
N1 Ru1 S2 C2 0.62(9) . . . . ?
P1 Ru1 S2 C2 93.85(8) . . . . ?
P2 Ru1 S2 C2 -92.93(8) . . . . ?
C1 Ru1 N1 C2 -0.6(8) . . . . ?
C6 Ru1 N1 C2 -179.67(14) . . . . ?
P1 Ru1 N1 C2 -85.45(13) . . . . ?
P2 Ru1 N1 C2 84.21(13) . . . . ?
S2 Ru1 N1 C2 -0.79(12) . . . . ?
C1 Ru1 N1 C4 -178.5(7) . . . . ?
C6 Ru1 N1 C4 2.5(4) . . . . ?
P1 Ru1 N1 C4 96.7(4) . . . . ?
P2 Ru1 N1 C4 -93.7(4) . . . . ?
S2 Ru1 N1 C4 -178.7(4) . . . . ?
C6 Ru1 C1 S1 -7(8) . . . . ?
N1 Ru1 C1 S1 174(100) . . . . ?
P1 Ru1 C1 S1 -101(8) . . . . ?
P2 Ru1 C1 S1 89(8) . . . . ?
S2 Ru1 C1 S1 175(100) . . . . ?
C4 N1 C2 N2 0.2(3) . . . . ?
Ru1 N1 C2 N2 -178.80(15) . . . . ?
C4 N1 C2 S2 -179.72(16) . . . . ?
Ru1 N1 C2 S2 1.23(18) . . . . ?
C3 N2 C2 N1 -0.3(3) . . . . ?
C5 N2 C2 N1 177.4(2) . . . . ?
C3 N2 C2 S2 179.66(19) . . . . ?
C5 N2 C2 S2 -2.6(4) . . . . ?
Ru1 S2 C2 N1 -1.07(16) . . . . ?
Ru1 S2 C2 N2 179.0(2) . . . . ?
C2 N2 C3 C4 0.2(3) . . . . ?
C5 N2 C3 C4 -177.4(3) . . . . ?
N2 C3 C4 N1 -0.1(3) . . . . ?
C2 N1 C4 C3 -0.1(3) . . . . ?
Ru1 N1 C4 C3 177.7(3) . . . . ?
C1 Ru1 C6 C13 -9.8(2) . . . . ?
N1 Ru1 C6 C13 170.1(2) . . . . ?
P1 Ru1 C6 C13 78.6(2) . . . . ?
P2 Ru1 C6 C13 -97.6(2) . . . . ?
S2 Ru1 C6 C13 166.96(14) . . . . ?
C1 Ru1 C6 C7 174.11(16) . . . . ?
N1 Ru1 C6 C7 -5.99(16) . . . . ?
P1 Ru1 C6 C7 -97.52(15) . . . . ?
P2 Ru1 C6 C7 86.24(15) . . . . ?
S2 Ru1 C6 C7 -9.2(3) . . . . ?
C13 C6 C7 C8 102.0(3) . . . . ?
Ru1 C6 C7 C8 -81.6(2) . . . . ?
C13 C6 C7 C12 -75.3(3) . . . . ?
Ru1 C6 C7 C12 101.1(2) . . . . ?
C12 C7 C8 C9 1.1(3) . . . . ?
C6 C7 C8 C9 -176.2(2) . . . . ?
C7 C8 C9 C10 -1.5(4) . . . . ?
C8 C9 C10 C11 1.0(4) . . . . ?
C9 C10 C11 C12 -0.3(4) . . . . ?
C10 C11 C12 C7 0.0(4) . . . . ?
C8 C7 C12 C11 -0.4(3) . . . . ?
C6 C7 C12 C11 177.0(2) . . . . ?
C7 C6 C13 C14 -4.8(4) . . . . ?
Ru1 C6 C13 C14 179.23(18) . . . . ?
C6 C13 C14 C15 -47.3(4) . . . . ?
C6 C13 C14 C19 136.2(3) . . . . ?
C19 C14 C15 C16 -1.8(4) . . . . ?
C13 C14 C15 C16 -178.4(2) . . . . ?
C14 C15 C16 C17 1.5(4) . . . . ?
C15 C16 C17 C18 -0.4(4) . . . . ?
C16 C17 C18 C19 -0.5(4) . . . . ?
C17 C18 C19 C14 0.2(4) . . . . ?
C15 C14 C19 C18 0.9(4) . . . . ?
C13 C14 C19 C18 177.6(2) . . . . ?
C41 P1 C21 C26 -111.9(2) . . . . ?
C31 P1 C21 C26 -8.3(2) . . . . ?
Ru1 P1 C21 C26 118.03(19) . . . . ?
C41 P1 C21 C22 69.6(2) . . . . ?
C31 P1 C21 C22 173.08(19) . . . . ?
Ru1 P1 C21 C22 -60.6(2) . . . . ?
C26 C21 C22 C23 0.8(4) . . . . ?
P1 C21 C22 C23 179.46(19) . . . . ?
C21 C22 C23 C24 -0.3(4) . . . . ?
C22 C23 C24 C25 -0.3(4) . . . . ?
C23 C24 C25 C26 0.3(4) . . . . ?
C22 C21 C26 C25 -0.8(4) . . . . ?
P1 C21 C26 C25 -179.4(2) . . . . ?
C24 C25 C26 C21 0.3(4) . . . . ?
C41 P1 C31 C36 -141.40(19) . . . . ?
C21 P1 C31 C36 111.6(2) . . . . ?
Ru1 P1 C31 C36 -15.1(2) . . . . ?
C41 P1 C31 C32 36.5(2) . . . . ?
C21 P1 C31 C32 -70.5(2) . . . . ?
Ru1 P1 C31 C32 162.80(16) . . . . ?
C36 C31 C32 C33 0.3(4) . . . . ?
P1 C31 C32 C33 -177.7(2) . . . . ?
C31 C32 C33 C34 0.4(4) . . . . ?
C32 C33 C34 C35 -0.6(4) . . . . ?
C33 C34 C35 C36 0.0(4) . . . . ?
C34 C35 C36 C31 0.7(4) . . . . ?
C32 C31 C36 C35 -0.9(3) . . . . ?
P1 C31 C36 C35 177.07(18) . . . . ?
C21 P1 C41 C46 -22.0(2) . . . . ?
C31 P1 C41 C46 -128.4(2) . . . . ?
Ru1 P1 C41 C46 106.99(19) . . . . ?
C21 P1 C41 C42 159.62(18) . . . . ?
C31 P1 C41 C42 53.3(2) . . . . ?
Ru1 P1 C41 C42 -71.34(19) . . . . ?
C46 C41 C42 C43 0.8(4) . . . . ?
P1 C41 C42 C43 179.19(19) . . . . ?
C41 C42 C43 C44 -1.9(4) . . . . ?
C42 C43 C44 C45 1.1(4) . . . . ?
C43 C44 C45 C46 0.9(4) . . . . ?
C44 C45 C46 C41 -2.1(4) . . . . ?
C42 C41 C46 C45 1.2(4) . . . . ?
P1 C41 C46 C45 -177.1(2) . . . . ?
C71 P2 C51 C52 156.0(2) . . . . ?
C61 P2 C51 C52 -96.9(2) . . . . ?
Ru1 P2 C51 C52 30.8(2) . . . . ?
C71 P2 C51 C56 -28.7(2) . . . . ?
C61 P2 C51 C56 78.4(2) . . . . ?
Ru1 P2 C51 C56 -154.01(16) . . . . ?
C56 C51 C52 C53 0.5(4) . . . . ?
P2 C51 C52 C53 175.78(19) . . . . ?
C51 C52 C53 C54 0.7(4) . . . . ?
C52 C53 C54 C55 -1.4(4) . . . . ?
C53 C54 C55 C56 1.0(4) . . . . ?
C54 C55 C56 C51 0.2(4) . . . . ?
C52 C51 C56 C55 -1.0(4) . . . . ?
P2 C51 C56 C55 -176.34(19) . . . . ?
C71 P2 C61 C62 109.4(2) . . . . ?
C51 P2 C61 C62 5.0(2) . . . . ?
Ru1 P2 C61 C62 -121.2(2) . . . . ?
C71 P2 C61 C66 -70.1(2) . . . . ?
C51 P2 C61 C66 -174.45(19) . . . . ?
Ru1 P2 C61 C66 59.3(2) . . . . ?
C66 C61 C62 C63 1.8(4) . . . . ?
P2 C61 C62 C63 -177.6(3) . . . . ?
C61 C62 C63 C64 -1.1(5) . . . . ?
C62 C63 C64 C65 -0.3(5) . . . . ?
C63 C64 C65 C66 1.0(5) . . . . ?
C64 C65 C66 C61 -0.3(4) . . . . ?
C62 C61 C66 C65 -1.1(4) . . . . ?
P2 C61 C66 C65 178.3(2) . . . . ?
C51 P2 C71 C72 116.8(2) . . . . ?
C61 P2 C71 C72 12.0(2) . . . . ?
Ru1 P2 C71 C72 -118.34(18) . . . . ?
C51 P2 C71 C76 -66.5(2) . . . . ?
C61 P2 C71 C76 -171.30(19) . . . . ?
Ru1 P2 C71 C76 58.4(2) . . . . ?
C76 C71 C72 C73 -0.9(3) . . . . ?
P2 C71 C72 C73 175.77(18) . . . . ?
C71 C72 C73 C74 1.5(4) . . . . ?
C72 C73 C74 C75 -0.5(4) . . . . ?
C73 C74 C75 C76 -1.0(4) . . . . ?
C74 C75 C76 C71 1.6(4) . . . . ?
C72 C71 C76 C75 -0.6(4) . . . . ?
P2 C71 C76 C75 -177.5(2) . . . . ?
