#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:22:20 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179787 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/83/7008345.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_7008345
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_moiety         'C50 H44 N2 O P2 Ru S'
_chemical_formula_sum            'C50 H44 N2 O P2 Ru S'
_chemical_formula_weight         883.94
_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                 115.104(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.696(4)
_cell_length_b                   17.373(3)
_cell_length_c                   23.941(5)
_cell_measurement_reflns_used    168
_cell_measurement_temperature    125(2)
_cell_measurement_theta_min      12
_cell_volume                     8548(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      125(2)
_diffrn_detector_area_resol_mean 0.9
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.1120
_diffrn_reflns_av_sigmaI/netI    0.1354
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            36848
_diffrn_reflns_theta_full        23.59
_diffrn_reflns_theta_max         23.59
_diffrn_reflns_theta_min         1.53
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.530
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.656889
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3648
_exptl_crystal_size_max          .1
_exptl_crystal_size_mid          .05
_exptl_crystal_size_min          .05
_refine_diff_density_max         0.605
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.899
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1031
_refine_ls_number_reflns         12288
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.899
_refine_ls_R_factor_all          0.1231
_refine_ls_R_factor_gt           0.0474
_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)+(0.0317P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0761
_refine_ls_wR_factor_ref         0.0937
_reflns_number_gt                6621
_reflns_number_total             12288
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b501906k.txt
_cod_data_source_block           str4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7008345
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 0.45890(2) 0.05474(3) 0.25338(2) 0.01818(13) Uani 1 1 d . . .
S1 S 0.33563(7) 0.06631(8) 0.22478(7) 0.0274(4) Uani 1 1 d . . .
C1 C 0.3479(3) -0.0322(3) 0.2234(3) 0.0213(15) Uani 1 1 d . . .
N2 N 0.3082(2) -0.0935(3) 0.2131(2) 0.0273(13) Uani 1 1 d . . .
C3 C 0.3444(3) -0.1572(3) 0.2147(3) 0.0260(16) Uani 1 1 d . . .
H3A H 0.3293 -0.2089 0.2086 0.031 Uiso 1 1 calc R . .
C4 C 0.4042(3) -0.1345(3) 0.2262(3) 0.0243(15) Uani 1 1 d . . .
H4A H 0.4388 -0.1672 0.2288 0.029 Uiso 1 1 calc R . .
N5 N 0.4081(2) -0.0541(2) 0.23388(19) 0.0178(10) Uani 1 1 d . . .
C6 C 0.2410(3) -0.0907(4) 0.2030(4) 0.055(2) Uani 1 1 d . . .
H6A H 0.2324 -0.0418 0.2186 0.083 Uiso 1 1 calc R . .
H6B H 0.2319 -0.1334 0.2249 0.083 Uiso 1 1 calc R . .
H6C H 0.2130 -0.0949 0.1588 0.083 Uiso 1 1 calc R . .
P1 P 0.48086(7) 0.04763(8) 0.35967(7) 0.0197(4) Uani 1 1 d . . .
C7 C 0.4387(3) -0.0308(3) 0.3773(3) 0.0232(15) Uani 1 1 d . . .
C8 C 0.3877(3) -0.0197(3) 0.3935(3) 0.0318(17) Uani 1 1 d . . .
H8A H 0.3769 0.0309 0.4010 0.038 Uiso 1 1 calc R . .
C9 C 0.3523(3) -0.0822(4) 0.3990(3) 0.0419(19) Uani 1 1 d . . .
H9A H 0.3179 -0.0746 0.4110 0.050 Uiso 1 1 calc R . .
C10 C 0.3675(4) -0.1559(3) 0.3868(3) 0.0420(19) Uani 1 1 d . . .
H10A H 0.3430 -0.1987 0.3899 0.050 Uiso 1 1 calc R . .
C11 C 0.4176(3) -0.1669(3) 0.3705(3) 0.0347(18) Uani 1 1 d . . .
H11A H 0.4278 -0.2176 0.3627 0.042 Uiso 1 1 calc R . .
C12 C 0.4532(3) -0.1068(3) 0.3651(3) 0.0266(16) Uani 1 1 d . . .
H12A H 0.4876 -0.1156 0.3533 0.032 Uiso 1 1 calc R . .
C13 C 0.4604(3) 0.1329(3) 0.3939(3) 0.0226(15) Uani 1 1 d . . .
C14 C 0.4893(3) 0.1455(3) 0.4568(3) 0.0328(17) Uani 1 1 d . . .
H14A H 0.5215 0.1109 0.4833 0.039 Uiso 1 1 calc R . .
C15 C 0.4710(3) 0.2093(3) 0.4814(3) 0.0413(19) Uani 1 1 d . . .
H15A H 0.4907 0.2174 0.5247 0.050 Uiso 1 1 calc R . .
C16 C 0.4252(3) 0.2605(3) 0.4443(3) 0.0359(18) Uani 1 1 d . . .
H16A H 0.4137 0.3040 0.4616 0.043 Uiso 1 1 calc R . .
C17 C 0.3960(3) 0.2480(3) 0.3816(3) 0.0349(18) Uani 1 1 d . . .
H17A H 0.3639 0.2829 0.3555 0.042 Uiso 1 1 calc R . .
C18 C 0.4134(3) 0.1840(3) 0.3561(3) 0.0266(15) Uani 1 1 d . . .
H18A H 0.3930 0.1756 0.3128 0.032 Uiso 1 1 calc R . .
C19 C 0.5661(3) 0.0331(3) 0.4123(3) 0.0216(15) Uani 1 1 d . . .
C20 C 0.6101(3) 0.0881(4) 0.4114(3) 0.0394(18) Uani 1 1 d . . .
H20A H 0.5954 0.1330 0.3867 0.047 Uiso 1 1 calc R . .
C21 C 0.6776(4) 0.0759(5) 0.4483(3) 0.055(2) Uani 1 1 d . . .
H21A H 0.7084 0.1126 0.4480 0.066 Uiso 1 1 calc R . .
C22 C 0.6985(4) 0.0105(5) 0.4849(3) 0.054(2) Uani 1 1 d . . .
H22A H 0.7436 0.0019 0.5088 0.064 Uiso 1 1 calc R . .
C23 C 0.6544(4) -0.0409(4) 0.4863(3) 0.051(2) Uani 1 1 d . . .
H23A H 0.6688 -0.0848 0.5122 0.061 Uiso 1 1 calc R . .
C24 C 0.5891(3) -0.0301(3) 0.4506(3) 0.0361(18) Uani 1 1 d . . .
H24A H 0.5590 -0.0669 0.4522 0.043 Uiso 1 1 calc R . .
P2 P 0.43956(7) 0.06101(8) 0.14858(7) 0.0230(4) Uani 1 1 d . . .
C25 C 0.3829(3) 0.1340(3) 0.0994(3) 0.0208(15) Uani 1 1 d . . .
C26 C 0.3813(3) 0.2061(3) 0.1252(3) 0.0348(17) Uani 1 1 d . . .
H26A H 0.4055 0.2144 0.1682 0.042 Uiso 1 1 calc R . .
C27 C 0.3439(3) 0.2659(3) 0.0875(3) 0.0394(18) Uani 1 1 d . . .
H27A H 0.3425 0.3145 0.1052 0.047 Uiso 1 1 calc R . .
C28 C 0.3090(3) 0.2548(3) 0.0249(3) 0.0320(17) Uani 1 1 d . . .
H28A H 0.2842 0.2957 -0.0006 0.038 Uiso 1 1 calc R . .
C29 C 0.3106(3) 0.1836(3) -0.0005(3) 0.0308(16) Uani 1 1 d . . .
H29A H 0.2866 0.1753 -0.0435 0.037 Uiso 1 1 calc R . .
C30 C 0.3472(3) 0.1246(3) 0.0370(3) 0.0293(16) Uani 1 1 d . . .
H30A H 0.3476 0.0760 0.0190 0.035 Uiso 1 1 calc R . .
C31 C 0.4075(3) -0.0304(3) 0.1080(3) 0.0274(16) Uani 1 1 d . . .
C32 C 0.3428(3) -0.0475(3) 0.0858(3) 0.0368(17) Uani 1 1 d . . .
H32A H 0.3132 -0.0096 0.0871 0.044 Uiso 1 1 calc R . .
C33 C 0.3197(4) -0.1206(4) 0.0613(3) 0.051(2) Uani 1 1 d . . .
H33A H 0.2746 -0.1324 0.0451 0.061 Uiso 1 1 calc R . .
C34 C 0.3635(4) -0.1746(4) 0.0611(3) 0.048(2) Uani 1 1 d . . .
H34A H 0.3479 -0.2238 0.0439 0.057 Uiso 1 1 calc R . .
C35 C 0.4299(4) -0.1603(4) 0.0851(3) 0.046(2) Uani 1 1 d . . .
H35A H 0.4596 -0.1993 0.0859 0.055 Uiso 1 1 calc R . .
C36 C 0.4516(3) -0.0872(3) 0.1080(3) 0.0317(17) Uani 1 1 d . . .
H36A H 0.4966 -0.0755 0.1239 0.038 Uiso 1 1 calc R . .
C37 C 0.5083(3) 0.0818(3) 0.1295(3) 0.0266(16) Uani 1 1 d . . .
C38 C 0.5020(3) 0.0756(3) 0.0694(3) 0.0394(18) Uani 1 1 d . . .
H38A H 0.4630 0.0547 0.0387 0.047 Uiso 1 1 calc R . .
C39 C 0.5498(4) 0.0985(3) 0.0531(4) 0.043(2) Uani 1 1 d . . .
H39A H 0.5443 0.0930 0.0117 0.052 Uiso 1 1 calc R . .
C40 C 0.6059(4) 0.1294(3) 0.0966(4) 0.052(2) Uani 1 1 d . . .
H40A H 0.6385 0.1472 0.0847 0.062 Uiso 1 1 calc R . .
C41 C 0.6159(4) 0.1352(3) 0.1581(4) 0.046(2) Uani 1 1 d . . .
H41A H 0.6558 0.1544 0.1887 0.055 Uiso 1 1 calc R . .
C42 C 0.5659(3) 0.1120(3) 0.1736(3) 0.0323(17) Uani 1 1 d . . .
H42A H 0.5713 0.1171 0.2150 0.039 Uiso 1 1 calc R . .
C43 C 0.5491(3) 0.0071(3) 0.2759(3) 0.0225(14) Uani 1 1 d . . .
H43A H 0.5851 0.0407 0.2956 0.027 Uiso 1 1 calc R . .
C44 C 0.5638(3) -0.0639(3) 0.2666(3) 0.0227(14) Uani 1 1 d . . .
H44A H 0.5281 -0.0976 0.2462 0.027 Uiso 1 1 calc R . .
C45 C 0.6294(3) -0.0970(3) 0.2844(3) 0.0268(16) Uani 1 1 d . . .
C46 C 0.6366(3) -0.1699(3) 0.2634(3) 0.0239(15) Uani 1 1 d . . .
H46A H 0.5989 -0.1980 0.2378 0.029 Uiso 1 1 calc R . .
C47 C 0.6977(3) -0.2024(3) 0.2790(3) 0.0290(16) Uani 1 1 d . . .
H47A H 0.7005 -0.2529 0.2650 0.035 Uiso 1 1 calc R . .
C48 C 0.7535(3) -0.1637(3) 0.3138(3) 0.0283(16) Uani 1 1 d . . .
C49 C 0.7469(3) -0.0922(3) 0.3368(3) 0.0352(17) Uani 1 1 d . . .
H49A H 0.7848 -0.0649 0.3632 0.042 Uiso 1 1 calc R . .
C50 C 0.6866(3) -0.0603(3) 0.3220(3) 0.0332(16) Uani 1 1 d . . .
H50A H 0.6841 -0.0112 0.3382 0.040 Uiso 1 1 calc R . .
C51 C 0.8199(3) -0.1965(4) 0.3273(3) 0.046(2) Uani 1 1 d . . .
H51A H 0.8273 -0.2426 0.3530 0.069 Uiso 1 1 calc R . .
H51B H 0.8534 -0.1581 0.3491 0.069 Uiso 1 1 calc R . .
H51C H 0.8219 -0.2102 0.2884 0.069 Uiso 1 1 calc R . .
C52 C 0.4924(3) 0.1510(3) 0.2683(3) 0.0244(15) Uani 1 1 d . . .
O52 O 0.5162(2) 0.2126(2) 0.28009(19) 0.0365(12) Uani 1 1 d . . .
Ru61 Ru -0.00273(2) -0.05568(3) 0.22619(2) 0.02047(13) Uani 1 1 d . . .
S61 S 0.07243(8) -0.07303(8) 0.17053(8) 0.0291(4) Uani 1 1 d . . .
C61 C 0.0679(3) 0.0264(3) 0.1783(3) 0.0258(15) Uani 1 1 d . . .
N62 N 0.0934(2) 0.0860(3) 0.1587(2) 0.0313(14) Uani 1 1 d . . .
C63 C 0.0738(3) 0.1510(3) 0.1780(3) 0.0405(19) Uani 1 1 d . . .
H63A H 0.0843 0.2023 0.1720 0.049 Uiso 1 1 calc R . .
C64 C 0.0371(3) 0.1297(3) 0.2070(3) 0.0361(18) Uani 1 1 d . . .
H64A H 0.0166 0.1636 0.2244 0.043 Uiso 1 1 calc R . .
N65 N 0.0339(2) 0.0505(2) 0.2074(2) 0.0222(11) Uani 1 1 d . . .
C66 C 0.1322(3) 0.0796(3) 0.1246(3) 0.047(2) Uani 1 1 d . . .
H66A H 0.1118 0.1091 0.0862 0.070 Uiso 1 1 calc R . .
H66B H 0.1354 0.0254 0.1149 0.070 Uiso 1 1 calc R . .
H66C H 0.1759 0.1000 0.1494 0.070 Uiso 1 1 calc R . .
P61 P 0.08479(7) -0.05715(9) 0.32554(7) 0.0242(4) Uani 1 1 d . . .
C67 C 0.1396(3) 0.0246(3) 0.3393(3) 0.0254(16) Uani 1 1 d . . .
C68 C 0.1923(3) 0.0196(3) 0.3250(3) 0.0309(16) Uani 1 1 d . . .
H68A H 0.2025 -0.0284 0.3123 0.037 Uiso 1 1 calc R . .
C69 C 0.2305(3) 0.0831(3) 0.3288(3) 0.0374(18) Uani 1 1 d . . .
H69A H 0.2656 0.0789 0.3173 0.045 Uiso 1 1 calc R . .
C70 C 0.2175(3) 0.1534(3) 0.3494(3) 0.0353(18) Uani 1 1 d . . .
H70A H 0.2453 0.1962 0.3546 0.042 Uiso 1 1 calc R . .
C71 C 0.1642(3) 0.1600(3) 0.3621(3) 0.0374(18) Uani 1 1 d . . .
H71A H 0.1544 0.2083 0.3748 0.045 Uiso 1 1 calc R . .
C72 C 0.1246(3) 0.0974(3) 0.3567(3) 0.0268(16) Uani 1 1 d . . .
H72A H 0.0872 0.1031 0.3646 0.032 Uiso 1 1 calc R . .
C73 C 0.1404(3) -0.1408(3) 0.3452(3) 0.0242(15) Uani 1 1 d . . .
C74 C 0.1862(3) -0.1507(4) 0.4040(3) 0.0412(18) Uani 1 1 d . . .
H74A H 0.1909 -0.1126 0.4341 0.049 Uiso 1 1 calc R . .
C75 C 0.2258(3) -0.2146(4) 0.4211(3) 0.048(2) Uani 1 1 d . . .
H75A H 0.2574 -0.2200 0.4625 0.058 Uiso 1 1 calc R . .
C76 C 0.2200(3) -0.2704(4) 0.3787(4) 0.0405(19) Uani 1 1 d . . .
H76A H 0.2475 -0.3144 0.3903 0.049 Uiso 1 1 calc R . .
C77 C 0.1743(3) -0.2619(3) 0.3197(4) 0.048(2) Uani 1 1 d . . .
H77A H 0.1696 -0.3006 0.2900 0.058 Uiso 1 1 calc R . .
C78 C 0.1345(3) -0.1971(3) 0.3023(3) 0.0391(18) Uani 1 1 d . . .
H78A H 0.1031 -0.1916 0.2609 0.047 Uiso 1 1 calc R . .
C79 C 0.0665(3) -0.0605(4) 0.3937(3) 0.0282(15) Uani 1 1 d . . .
C80 C 0.0193(3) -0.1139(3) 0.3920(3) 0.0378(18) Uani 1 1 d . . .
H80A H -0.0051 -0.1421 0.3554 0.045 Uiso 1 1 calc R . .
C81 C 0.0086(3) -0.1252(4) 0.4447(4) 0.049(2) Uani 1 1 d . . .
H81A H -0.0234 -0.1613 0.4434 0.059 Uiso 1 1 calc R . .
C82 C 0.0426(3) -0.0858(4) 0.4976(4) 0.051(2) Uani 1 1 d . . .
H82A H 0.0353 -0.0951 0.5333 0.062 Uiso 1 1 calc R . .
C83 C 0.0880(3) -0.0321(4) 0.4990(3) 0.053(2) Uani 1 1 d . . .
H83A H 0.1114 -0.0031 0.5354 0.063 Uiso 1 1 calc R . .
C84 C 0.0996(3) -0.0204(4) 0.4472(3) 0.0391(18) Uani 1 1 d . . .
H84A H 0.1313 0.0164 0.4490 0.047 Uiso 1 1 calc R . .
P62 P -0.09102(7) -0.05078(9) 0.12707(7) 0.0207(4) Uani 1 1 d . . .
C85 C -0.1031(3) -0.1338(3) 0.0749(3) 0.0233(15) Uani 1 1 d . . .
C86 C -0.0584(3) -0.1940(3) 0.0909(3) 0.0355(18) Uani 1 1 d . . .
H86A H -0.0201 -0.1921 0.1285 0.043 Uiso 1 1 calc R . .
C87 C -0.0700(4) -0.2571(3) 0.0513(4) 0.0422(19) Uani 1 1 d . . .
H87A H -0.0396 -0.2983 0.0626 0.051 Uiso 1 1 calc R . .
C88 C -0.1243(4) -0.2603(4) -0.0032(3) 0.0410(19) Uani 1 1 d . . .
H88A H -0.1320 -0.3038 -0.0295 0.049 Uiso 1 1 calc R . .
C89 C -0.1679(3) -0.1999(4) -0.0201(3) 0.0406(19) Uani 1 1 d . . .
H89A H -0.2052 -0.2013 -0.0585 0.049 Uiso 1 1 calc R . .
C90 C -0.1578(3) -0.1370(3) 0.0189(3) 0.0302(16) Uani 1 1 d . . .
H90A H -0.1885 -0.0961 0.0072 0.036 Uiso 1 1 calc R . .
C91 C -0.0885(3) 0.0314(3) 0.0809(3) 0.0194(15) Uani 1 1 d . . .
C92 C -0.0698(3) 0.0240(3) 0.0323(3) 0.0293(16) Uani 1 1 d . . .
H92A H -0.0618 -0.0257 0.0204 0.035 Uiso 1 1 calc R . .
C93 C -0.0627(3) 0.0882(4) 0.0012(3) 0.0411(18) Uani 1 1 d . . .
H93A H -0.0492 0.0826 -0.0311 0.049 Uiso 1 1 calc R . .
C94 C -0.0754(3) 0.1608(4) 0.0179(3) 0.0446(19) Uani 1 1 d . . .
H94A H -0.0716 0.2050 -0.0037 0.053 Uiso 1 1 calc R . .
C95 C -0.0935(3) 0.1688(3) 0.0655(3) 0.0376(18) Uani 1 1 d . . .
H95A H -0.1016 0.2187 0.0770 0.045 Uiso 1 1 calc R . .
C96 C -0.1001(3) 0.1053(3) 0.0967(3) 0.0280(16) Uani 1 1 d . . .
H96A H -0.1127 0.1119 0.1295 0.034 Uiso 1 1 calc R . .
C97 C -0.1718(3) -0.0455(3) 0.1266(3) 0.0243(14) Uani 1 1 d . . .
C98 C -0.2209(3) 0.0027(3) 0.0872(3) 0.0279(16) Uani 1 1 d . . .
H98A H -0.2126 0.0355 0.0596 0.034 Uiso 1 1 calc R . .
C99 C -0.2820(3) 0.0036(3) 0.0878(3) 0.0340(17) Uani 1 1 d . . .
H99A H -0.3149 0.0366 0.0604 0.041 Uiso 1 1 calc R . .
C100 C -0.2952(3) -0.0432(4) 0.1279(3) 0.0394(17) Uani 1 1 d . . .
H10B H -0.3363 -0.0411 0.1295 0.047 Uiso 1 1 calc R . .
C101 C -0.2478(3) -0.0926(4) 0.1654(3) 0.0373(18) Uani 1 1 d . . .
H10C H -0.2571 -0.1262 0.1919 0.045 Uiso 1 1 calc R . .
C102 C -0.1868(3) -0.0945(3) 0.1655(3) 0.0294(16) Uani 1 1 d . . .
H10D H -0.1548 -0.1292 0.1920 0.035 Uiso 1 1 calc R . .
C103 C -0.0595(3) -0.0062(3) 0.2655(3) 0.0235(15) Uani 1 1 d . . .
H10E H -0.0880 -0.0397 0.2736 0.028 Uiso 1 1 calc R . .
C104 C -0.0602(3) 0.0666(3) 0.2803(3) 0.0287(15) Uani 1 1 d . . .
H10F H -0.0320 0.0999 0.2714 0.034 Uiso 1 1 calc R . .
C105 C -0.0994(3) 0.1028(3) 0.3092(3) 0.0273(16) Uani 1 1 d . . .
C106 C -0.0841(3) 0.1785(3) 0.3329(3) 0.0388(18) Uani 1 1 d . . .
H10G H -0.0493 0.2052 0.3293 0.047 Uiso 1 1 calc R . .
C107 C -0.1185(3) 0.2143(3) 0.3609(3) 0.0350(17) Uani 1 1 d . . .
H10H H -0.1062 0.2647 0.3769 0.042 Uiso 1 1 calc R . .
C108 C -0.1701(3) 0.1794(3) 0.3665(3) 0.0332(17) Uani 1 1 d . . .
C109 C -0.1882(3) 0.1058(3) 0.3399(3) 0.0385(18) Uani 1 1 d . . .
H10I H -0.2251 0.0809 0.3407 0.046 Uiso 1 1 calc R . .
C110 C -0.1526(3) 0.0694(3) 0.3126(3) 0.0329(17) Uani 1 1 d . . .
H11B H -0.1655 0.0194 0.2957 0.039 Uiso 1 1 calc R . .
C111 C -0.2057(3) 0.2163(3) 0.4009(3) 0.0439(19) Uani 1 1 d . . .
H11C H -0.1855 0.2000 0.4442 0.066 Uiso 1 1 calc R . .
H11D H -0.2514 0.2003 0.3821 0.066 Uiso 1 1 calc R . .
H11E H -0.2031 0.2724 0.3987 0.066 Uiso 1 1 calc R . .
C112 C -0.0282(3) -0.1515(3) 0.2369(3) 0.0273(16) Uani 1 1 d . . .
O112 O -0.0462(2) -0.2116(2) 0.2441(2) 0.0543(14) Uani 1 1 d . . .
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
C52 Ru1 C43 91.9(2) . . ?
C52 Ru1 N5 173.2(2) . . ?
C43 Ru1 N5 94.88(19) . . ?
C52 Ru1 P2 92.31(18) . . ?
C43 Ru1 P2 90.71(16) . . ?
N5 Ru1 P2 88.23(11) . . ?
C52 Ru1 P1 87.54(18) . . ?
C43 Ru1 P1 88.03(16) . . ?
N5 Ru1 P1 92.08(11) . . ?
P2 Ru1 P1 178.72(6) . . ?
C52 Ru1 S1 107.25(19) . . ?
C43 Ru1 S1 160.69(15) . . ?
N5 Ru1 S1 66.00(12) . . ?
P2 Ru1 S1 91.29(5) . . ?
P1 Ru1 S1 89.97(5) . . ?
C1 S1 Ru1 76.4(2) . . ?
N5 C1 N2 111.2(4) . . ?
N5 C1 S1 115.9(4) . . ?
N2 C1 S1 132.9(4) . . ?
C1 N2 C3 106.6(5) . . ?
C1 N2 C6 125.6(5) . . ?
C3 N2 C6 127.8(5) . . ?
C4 C3 N2 108.3(5) . . ?
C3 C4 N5 109.0(5) . . ?
C1 N5 C4 104.7(4) . . ?
C1 N5 Ru1 101.6(3) . . ?
C4 N5 Ru1 153.6(4) . . ?
C7 P1 C19 104.2(3) . . ?
C7 P1 C13 104.0(2) . . ?
C19 P1 C13 101.4(3) . . ?
C7 P1 Ru1 113.3(2) . . ?
C19 P1 Ru1 115.16(18) . . ?
C13 P1 Ru1 117.1(2) . . ?
C8 C7 C12 118.9(5) . . ?
C8 C7 P1 123.3(4) . . ?
C12 C7 P1 117.3(4) . . ?
C7 C8 C9 120.3(6) . . ?
C10 C9 C8 119.7(6) . . ?
C11 C10 C9 120.1(6) . . ?
C12 C11 C10 121.4(6) . . ?
C11 C12 C7 119.7(5) . . ?
C14 C13 C18 119.3(5) . . ?
C14 C13 P1 121.2(4) . . ?
C18 C13 P1 119.5(5) . . ?
C13 C14 C15 119.7(6) . . ?
C16 C15 C14 121.4(6) . . ?
C15 C16 C17 119.1(6) . . ?
C16 C17 C18 120.3(6) . . ?
C13 C18 C17 120.2(6) . . ?
C24 C19 C20 119.0(6) . . ?
C24 C19 P1 123.9(5) . . ?
C20 C19 P1 117.0(4) . . ?
C19 C20 C21 118.6(6) . . ?
C22 C21 C20 120.2(7) . . ?
C23 C22 C21 119.8(7) . . ?
C22 C23 C24 120.6(7) . . ?
C23 C24 C19 121.6(6) . . ?
C25 P2 C37 98.2(3) . . ?
C25 P2 C31 104.2(3) . . ?
C37 P2 C31 103.0(3) . . ?
C25 P2 Ru1 118.58(19) . . ?
C37 P2 Ru1 118.6(2) . . ?
C31 P2 Ru1 112.04(18) . . ?
C30 C25 C26 118.1(5) . . ?
C30 C25 P2 123.1(4) . . ?
C26 C25 P2 118.4(5) . . ?
C27 C26 C25 119.9(6) . . ?
C28 C27 C26 120.5(6) . . ?
C27 C28 C29 119.4(6) . . ?
C30 C29 C28 119.8(6) . . ?
C25 C30 C29 122.1(5) . . ?
C32 C31 C36 119.7(5) . . ?
C32 C31 P2 120.7(5) . . ?
C36 C31 P2 119.0(5) . . ?
C31 C32 C33 120.5(6) . . ?
C34 C33 C32 118.6(7) . . ?
C33 C34 C35 122.6(7) . . ?
C36 C35 C34 117.8(7) . . ?
C35 C36 C31 120.7(6) . . ?
C42 C37 C38 118.0(6) . . ?
C42 C37 P2 120.6(5) . . ?
C38 C37 P2 121.1(5) . . ?
C39 C38 C37 122.0(7) . . ?
C38 C39 C40 119.8(7) . . ?
C39 C40 C41 120.9(7) . . ?
C42 C41 C40 118.2(7) . . ?
C37 C42 C41 121.1(7) . . ?
C44 C43 Ru1 128.7(5) . . ?
C43 C44 C45 127.5(5) . . ?
C50 C45 C46 115.6(6) . . ?
C50 C45 C44 124.0(5) . . ?
C46 C45 C44 120.4(6) . . ?
C47 C46 C45 121.8(6) . . ?
C48 C47 C46 121.6(6) . . ?
C47 C48 C49 117.0(6) . . ?
C47 C48 C51 121.8(6) . . ?
C49 C48 C51 121.1(6) . . ?
C50 C49 C48 121.3(6) . . ?
C49 C50 C45 122.6(6) . . ?
O52 C52 Ru1 177.3(6) . . ?
C112 Ru61 C103 91.1(2) . . ?
C112 Ru61 N65 172.5(2) . . ?
C103 Ru61 N65 96.30(19) . . ?
C112 Ru61 P61 91.74(19) . . ?
C103 Ru61 P61 88.09(16) . . ?
N65 Ru61 P61 89.16(13) . . ?
C112 Ru61 P62 89.39(19) . . ?
C103 Ru61 P62 90.87(16) . . ?
N65 Ru61 P62 89.85(13) . . ?
P61 Ru61 P62 178.48(6) . . ?
C112 Ru61 S61 106.51(18) . . ?
C103 Ru61 S61 162.21(15) . . ?
N65 Ru61 S61 66.03(12) . . ?
P61 Ru61 S61 93.48(6) . . ?
P62 Ru61 S61 87.17(5) . . ?
C61 S61 Ru61 75.4(2) . . ?
N65 C61 N62 111.9(5) . . ?
N65 C61 S61 116.6(4) . . ?
N62 C61 S61 131.5(5) . . ?
C61 N62 C63 105.3(5) . . ?
C61 N62 C66 126.1(5) . . ?
C63 N62 C66 128.6(5) . . ?
C64 C63 N62 108.1(5) . . ?
C63 C64 N65 108.9(5) . . ?
C61 N65 C64 105.8(5) . . ?
C61 N65 Ru61 101.8(3) . . ?
C64 N65 Ru61 152.2(4) . . ?
C67 P61 C79 104.8(3) . . ?
C67 P61 C73 103.1(2) . . ?
C79 P61 C73 97.8(3) . . ?
C67 P61 Ru61 113.0(2) . . ?
C79 P61 Ru61 118.76(19) . . ?
C73 P61 Ru61 117.1(2) . . ?
C68 C67 C72 118.0(5) . . ?
C68 C67 P61 120.2(4) . . ?
C72 C67 P61 121.2(4) . . ?
C67 C68 C69 121.3(5) . . ?
C68 C69 C70 120.0(6) . . ?
C71 C70 C69 119.4(6) . . ?
C70 C71 C72 120.8(6) . . ?
C71 C72 C67 120.2(5) . . ?
C74 C73 C78 118.1(6) . . ?
C74 C73 P61 120.1(5) . . ?
C78 C73 P61 121.7(5) . . ?
C73 C74 C75 121.6(6) . . ?
C76 C75 C74 120.4(7) . . ?
C77 C76 C75 119.0(6) . . ?
C76 C77 C78 120.7(7) . . ?
C73 C78 C77 120.2(6) . . ?
C84 C79 C80 118.2(6) . . ?
C84 C79 P61 124.9(5) . . ?
C80 C79 P61 116.7(5) . . ?
C81 C80 C79 119.2(6) . . ?
C82 C81 C80 121.7(7) . . ?
C81 C82 C83 119.1(7) . . ?
C82 C83 C84 120.0(7) . . ?
C79 C84 C83 121.7(6) . . ?
C91 P62 C97 104.3(3) . . ?
C91 P62 C85 103.6(2) . . ?
C97 P62 C85 100.0(3) . . ?
C91 P62 Ru61 113.87(19) . . ?
C97 P62 Ru61 115.24(19) . . ?
C85 P62 Ru61 117.9(2) . . ?
C90 C85 C86 118.9(6) . . ?
C90 C85 P62 119.8(5) . . ?
C86 C85 P62 121.2(5) . . ?
C85 C86 C87 119.8(6) . . ?
C88 C87 C86 121.0(6) . . ?
C87 C88 C89 119.5(6) . . ?
C88 C89 C90 120.5(7) . . ?
C85 C90 C89 120.2(6) . . ?
C96 C91 C92 117.8(5) . . ?
C96 C91 P62 119.9(4) . . ?
C92 C91 P62 122.1(4) . . ?
C93 C92 C91 121.1(5) . . ?
C92 C93 C94 119.3(6) . . ?
C95 C94 C93 120.2(6) . . ?
C94 C95 C96 120.6(6) . . ?
C95 C96 C91 121.0(5) . . ?
C98 C97 C102 117.6(5) . . ?
C98 C97 P62 123.0(4) . . ?
C102 C97 P62 119.3(5) . . ?
C99 C98 C97 120.9(6) . . ?
C100 C99 C98 120.7(6) . . ?
C101 C100 C99 118.7(6) . . ?
C100 C101 C102 121.5(6) . . ?
C101 C102 C97 120.5(6) . . ?
C104 C103 Ru61 126.9(4) . . ?
C103 C104 C105 127.8(5) . . ?
C110 C105 C106 116.1(5) . . ?
C110 C105 C104 124.6(5) . . ?
C106 C105 C104 119.3(5) . . ?
C107 C106 C105 121.4(6) . . ?
C108 C107 C106 122.1(6) . . ?
C107 C108 C109 117.0(6) . . ?
C107 C108 C111 122.5(6) . . ?
C109 C108 C111 120.5(6) . . ?
C110 C109 C108 120.6(6) . . ?
C105 C110 C109 122.6(6) . . ?
O112 C112 Ru61 177.6(5) . . ?
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 C52 1.808(6) . ?
Ru1 C43 2.058(6) . ?
Ru1 N5 2.159(4) . ?
Ru1 P2 2.3591(16) . ?
Ru1 P1 2.3796(16) . ?
Ru1 S1 2.5907(16) . ?
S1 C1 1.737(5) . ?
C1 N5 1.335(6) . ?
C1 N2 1.349(6) . ?
N2 C3 1.370(6) . ?
N2 C6 1.440(7) . ?
C3 C4 1.325(7) . ?
C4 N5 1.407(6) . ?
P1 C7 1.815(5) . ?
P1 C19 1.824(6) . ?
P1 C13 1.845(5) . ?
C7 C8 1.380(7) . ?
C7 C12 1.422(7) . ?
C8 C9 1.391(7) . ?
C9 C10 1.389(8) . ?
C10 C11 1.363(8) . ?
C11 C12 1.359(7) . ?
C13 C14 1.381(8) . ?
C13 C18 1.387(7) . ?
C14 C15 1.400(8) . ?
C15 C16 1.369(8) . ?
C16 C17 1.377(8) . ?
C17 C18 1.404(7) . ?
C19 C24 1.383(7) . ?
C19 C20 1.387(7) . ?
C20 C21 1.423(9) . ?
C21 C22 1.389(9) . ?
C22 C23 1.351(9) . ?
C23 C24 1.375(8) . ?
P2 C25 1.834(6) . ?
P2 C37 1.839(6) . ?
P2 C31 1.842(6) . ?
C25 C30 1.374(8) . ?
C25 C26 1.405(7) . ?
C26 C27 1.402(8) . ?
C27 C28 1.379(8) . ?
C28 C29 1.386(7) . ?
C29 C30 1.383(8) . ?
C31 C32 1.367(8) . ?
C31 C36 1.404(7) . ?
C32 C33 1.405(8) . ?
C33 C34 1.368(9) . ?
C34 C35 1.388(9) . ?
C35 C36 1.388(8) . ?
C37 C42 1.387(8) . ?
C37 C38 1.388(8) . ?
C38 C39 1.359(8) . ?
C39 C40 1.367(10) . ?
C40 C41 1.396(9) . ?
C41 C42 1.395(8) . ?
C43 C44 1.319(7) . ?
C44 C45 1.482(7) . ?
C45 C50 1.382(8) . ?
C45 C46 1.396(7) . ?
C46 C47 1.394(7) . ?
C47 C48 1.363(8) . ?
C48 C49 1.392(8) . ?
C48 C51 1.511(8) . ?
C49 C50 1.378(7) . ?
C52 O52 1.178(6) . ?
Ru61 C112 1.816(6) . ?
Ru61 C103 2.077(5) . ?
Ru61 N65 2.149(4) . ?
Ru61 P61 2.3654(17) . ?
Ru61 P62 2.3705(16) . ?
Ru61 S61 2.5894(15) . ?
S61 C61 1.746(5) . ?
C61 N65 1.307(6) . ?
C61 N62 1.363(6) . ?
N62 C63 1.363(7) . ?
N62 C66 1.438(7) . ?
C63 C64 1.343(8) . ?
C64 N65 1.377(6) . ?
P61 C67 1.823(6) . ?
P61 C79 1.848(6) . ?
P61 C73 1.851(6) . ?
C67 C68 1.380(7) . ?
C67 C72 1.416(7) . ?
C68 C69 1.383(7) . ?
C69 C70 1.394(8) . ?
C70 C71 1.373(8) . ?
C71 C72 1.382(7) . ?
C73 C74 1.360(8) . ?
C73 C78 1.382(8) . ?
C74 C75 1.378(8) . ?
C75 C76 1.369(9) . ?
C76 C77 1.359(9) . ?
C77 C78 1.393(8) . ?
C79 C84 1.369(8) . ?
C79 C80 1.406(7) . ?
C80 C81 1.396(8) . ?
C81 C82 1.356(9) . ?
C82 C83 1.381(9) . ?
C83 C84 1.386(8) . ?
P62 C91 1.821(5) . ?
P62 C97 1.831(5) . ?
P62 C85 1.850(6) . ?
C85 C90 1.390(8) . ?
C85 C86 1.392(7) . ?
C86 C87 1.399(8) . ?
C87 C88 1.364(8) . ?
C88 C89 1.380(8) . ?
C89 C90 1.391(8) . ?
C91 C96 1.396(7) . ?
C91 C92 1.404(7) . ?
C92 C93 1.387(7) . ?
C93 C94 1.391(8) . ?
C94 C95 1.372(8) . ?
C95 C96 1.376(7) . ?
C97 C98 1.395(7) . ?
C97 C102 1.404(7) . ?
C98 C99 1.391(7) . ?
C99 C100 1.385(8) . ?
C100 C101 1.370(8) . ?
C101 C102 1.385(8) . ?
C103 C104 1.315(7) . ?
C104 C105 1.478(7) . ?
C105 C110 1.374(7) . ?
C105 C106 1.416(7) . ?
C106 C107 1.376(7) . ?
C107 C108 1.375(7) . ?
C108 C109 1.409(8) . ?
C108 C111 1.519(8) . ?
C109 C110 1.390(7) . ?
C112 O112 1.160(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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C52 Ru1 S1 C1 -177.8(3) . . . . ?
C43 Ru1 S1 C1 -6.5(5) . . . . ?
N5 Ru1 S1 C1 1.9(2) . . . . ?
P2 Ru1 S1 C1 89.4(2) . . . . ?
P1 Ru1 S1 C1 -90.4(2) . . . . ?
Ru1 S1 C1 N5 -3.1(4) . . . . ?
Ru1 S1 C1 N2 177.6(6) . . . . ?
N5 C1 N2 C3 -2.5(6) . . . . ?
S1 C1 N2 C3 176.8(5) . . . . ?
N5 C1 N2 C6 177.0(5) . . . . ?
S1 C1 N2 C6 -3.7(9) . . . . ?
C1 N2 C3 C4 0.5(7) . . . . ?
C6 N2 C3 C4 -178.9(6) . . . . ?
N2 C3 C4 N5 1.5(7) . . . . ?
N2 C1 N5 C4 3.3(6) . . . . ?
S1 C1 N5 C4 -176.2(4) . . . . ?
N2 C1 N5 Ru1 -176.9(4) . . . . ?
S1 C1 N5 Ru1 3.7(4) . . . . ?
C3 C4 N5 C1 -2.9(6) . . . . ?
C3 C4 N5 Ru1 177.5(6) . . . . ?
C52 Ru1 N5 C1 0.0(19) . . . . ?
C43 Ru1 N5 C1 174.8(3) . . . . ?
P2 Ru1 N5 C1 -94.6(3) . . . . ?
P1 Ru1 N5 C1 86.6(3) . . . . ?
S1 Ru1 N5 C1 -2.4(3) . . . . ?
C52 Ru1 N5 C4 180(100) . . . . ?
C43 Ru1 N5 C4 -5.6(8) . . . . ?
P2 Ru1 N5 C4 85.0(8) . . . . ?
P1 Ru1 N5 C4 -93.8(8) . . . . ?
S1 Ru1 N5 C4 177.2(8) . . . . ?
C52 Ru1 P1 C7 164.5(3) . . . . ?
C43 Ru1 P1 C7 -103.6(3) . . . . ?
N5 Ru1 P1 C7 -8.8(2) . . . . ?
P2 Ru1 P1 C7 -113(3) . . . . ?
S1 Ru1 P1 C7 57.2(2) . . . . ?
C52 Ru1 P1 C19 -75.6(3) . . . . ?
C43 Ru1 P1 C19 16.3(2) . . . . ?
N5 Ru1 P1 C19 111.1(2) . . . . ?
P2 Ru1 P1 C19 7(3) . . . . ?
S1 Ru1 P1 C19 177.09(19) . . . . ?
C52 Ru1 P1 C13 43.3(3) . . . . ?
C43 Ru1 P1 C13 135.3(3) . . . . ?
N5 Ru1 P1 C13 -129.9(2) . . . . ?
P2 Ru1 P1 C13 126(3) . . . . ?
S1 Ru1 P1 C13 -63.9(2) . . . . ?
C19 P1 C7 C8 124.6(5) . . . . ?
C13 P1 C7 C8 18.7(6) . . . . ?
Ru1 P1 C7 C8 -109.5(5) . . . . ?
C19 P1 C7 C12 -64.6(5) . . . . ?
C13 P1 C7 C12 -170.4(5) . . . . ?
Ru1 P1 C7 C12 61.4(5) . . . . ?
C12 C7 C8 C9 1.3(9) . . . . ?
P1 C7 C8 C9 172.0(5) . . . . ?
C7 C8 C9 C10 -1.3(10) . . . . ?
C8 C9 C10 C11 1.0(10) . . . . ?
C9 C10 C11 C12 -0.7(10) . . . . ?
C10 C11 C12 C7 0.6(10) . . . . ?
C8 C7 C12 C11 -0.9(9) . . . . ?
P1 C7 C12 C11 -172.2(5) . . . . ?
C7 P1 C13 C14 75.5(5) . . . . ?
C19 P1 C13 C14 -32.5(5) . . . . ?
Ru1 P1 C13 C14 -158.6(4) . . . . ?
C7 P1 C13 C18 -102.1(5) . . . . ?
C19 P1 C13 C18 149.9(4) . . . . ?
Ru1 P1 C13 C18 23.8(5) . . . . ?
C18 C13 C14 C15 -0.1(9) . . . . ?
P1 C13 C14 C15 -177.7(4) . . . . ?
C13 C14 C15 C16 -0.6(9) . . . . ?
C14 C15 C16 C17 0.9(10) . . . . ?
C15 C16 C17 C18 -0.5(9) . . . . ?
C14 C13 C18 C17 0.5(8) . . . . ?
P1 C13 C18 C17 178.2(4) . . . . ?
C16 C17 C18 C13 -0.2(9) . . . . ?
C7 P1 C19 C24 6.0(5) . . . . ?
C13 P1 C19 C24 113.8(5) . . . . ?
Ru1 P1 C19 C24 -118.8(5) . . . . ?
C7 P1 C19 C20 -176.5(4) . . . . ?
C13 P1 C19 C20 -68.6(5) . . . . ?
Ru1 P1 C19 C20 58.7(5) . . . . ?
C24 C19 C20 C21 2.4(8) . . . . ?
P1 C19 C20 C21 -175.3(5) . . . . ?
C19 C20 C21 C22 -0.7(9) . . . . ?
C20 C21 C22 C23 -1.4(10) . . . . ?
C21 C22 C23 C24 1.8(11) . . . . ?
C22 C23 C24 C19 -0.1(10) . . . . ?
C20 C19 C24 C23 -2.1(9) . . . . ?
P1 C19 C24 C23 175.5(5) . . . . ?
C52 Ru1 P2 C25 -62.1(3) . . . . ?
C43 Ru1 P2 C25 -154.0(3) . . . . ?
N5 Ru1 P2 C25 111.1(2) . . . . ?
P1 Ru1 P2 C25 -145(3) . . . . ?
S1 Ru1 P2 C25 45.2(2) . . . . ?
C52 Ru1 P2 C37 56.7(3) . . . . ?
C43 Ru1 P2 C37 -35.2(2) . . . . ?
N5 Ru1 P2 C37 -130.1(2) . . . . ?
P1 Ru1 P2 C37 -26(3) . . . . ?
S1 Ru1 P2 C37 164.0(2) . . . . ?
C52 Ru1 P2 C31 176.5(3) . . . . ?
C43 Ru1 P2 C31 84.6(3) . . . . ?
N5 Ru1 P2 C31 -10.3(3) . . . . ?
P1 Ru1 P2 C31 94(3) . . . . ?
S1 Ru1 P2 C31 -76.2(2) . . . . ?
C37 P2 C25 C30 79.4(5) . . . . ?
C31 P2 C25 C30 -26.3(5) . . . . ?
Ru1 P2 C25 C30 -151.6(4) . . . . ?
C37 P2 C25 C26 -93.3(5) . . . . ?
C31 P2 C25 C26 161.0(5) . . . . ?
Ru1 P2 C25 C26 35.7(5) . . . . ?
C30 C25 C26 C27 0.0(9) . . . . ?
P2 C25 C26 C27 173.1(5) . . . . ?
C25 C26 C27 C28 -0.7(9) . . . . ?
C26 C27 C28 C29 0.8(9) . . . . ?
C27 C28 C29 C30 -0.3(9) . . . . ?
C26 C25 C30 C29 0.5(9) . . . . ?
P2 C25 C30 C29 -172.2(4) . . . . ?
C28 C29 C30 C25 -0.3(9) . . . . ?
C25 P2 C31 C32 -47.0(5) . . . . ?
C37 P2 C31 C32 -149.0(5) . . . . ?
Ru1 P2 C31 C32 82.4(5) . . . . ?
C25 P2 C31 C36 142.5(5) . . . . ?
C37 P2 C31 C36 40.5(5) . . . . ?
Ru1 P2 C31 C36 -88.1(5) . . . . ?
C36 C31 C32 C33 -2.2(9) . . . . ?
P2 C31 C32 C33 -172.6(5) . . . . ?
C31 C32 C33 C34 1.2(9) . . . . ?
C32 C33 C34 C35 1.1(10) . . . . ?
C33 C34 C35 C36 -2.4(10) . . . . ?
C34 C35 C36 C31 1.4(9) . . . . ?
C32 C31 C36 C35 0.9(9) . . . . ?
P2 C31 C36 C35 171.5(5) . . . . ?
C25 P2 C37 C42 112.9(5) . . . . ?
C31 P2 C37 C42 -140.4(5) . . . . ?
Ru1 P2 C37 C42 -16.1(5) . . . . ?
C25 P2 C37 C38 -60.2(5) . . . . ?
C31 P2 C37 C38 46.5(5) . . . . ?
Ru1 P2 C37 C38 170.8(4) . . . . ?
C42 C37 C38 C39 -0.5(9) . . . . ?
P2 C37 C38 C39 172.8(5) . . . . ?
C37 C38 C39 C40 -0.7(9) . . . . ?
C38 C39 C40 C41 2.5(10) . . . . ?
C39 C40 C41 C42 -3.1(9) . . . . ?
C38 C37 C42 C41 -0.2(8) . . . . ?
P2 C37 C42 C41 -173.6(4) . . . . ?
C40 C41 C42 C37 1.9(8) . . . . ?
C52 Ru1 C43 C44 -167.7(5) . . . . ?
N5 Ru1 C43 C44 12.9(5) . . . . ?
P2 Ru1 C43 C44 -75.4(5) . . . . ?
P1 Ru1 C43 C44 104.8(5) . . . . ?
S1 Ru1 C43 C44 20.5(9) . . . . ?
Ru1 C43 C44 C45 -178.8(4) . . . . ?
C43 C44 C45 C50 9.9(9) . . . . ?
C43 C44 C45 C46 -170.6(5) . . . . ?
C50 C45 C46 C47 -0.9(8) . . . . ?
C44 C45 C46 C47 179.6(5) . . . . ?
C45 C46 C47 C48 -2.1(9) . . . . ?
C46 C47 C48 C49 4.3(9) . . . . ?
C46 C47 C48 C51 -175.8(5) . . . . ?
C47 C48 C49 C50 -3.6(9) . . . . ?
C51 C48 C49 C50 176.5(6) . . . . ?
C48 C49 C50 C45 0.6(10) . . . . ?
C46 C45 C50 C49 1.6(9) . . . . ?
C44 C45 C50 C49 -178.9(5) . . . . ?
C43 Ru1 C52 O52 -43(11) . . . . ?
N5 Ru1 C52 O52 132(10) . . . . ?
P2 Ru1 C52 O52 -133(11) . . . . ?
P1 Ru1 C52 O52 45(11) . . . . ?
S1 Ru1 C52 O52 135(11) . . . . ?
C112 Ru61 S61 C61 178.3(3) . . . . ?
C103 Ru61 S61 C61 5.7(6) . . . . ?
N65 Ru61 S61 C61 -1.3(3) . . . . ?
P61 Ru61 S61 C61 -88.8(2) . . . . ?
P62 Ru61 S61 C61 89.8(2) . . . . ?
Ru61 S61 C61 N65 2.2(4) . . . . ?
Ru61 S61 C61 N62 -177.0(7) . . . . ?
N65 C61 N62 C63 0.7(7) . . . . ?
S61 C61 N62 C63 179.9(5) . . . . ?
N65 C61 N62 C66 -178.9(6) . . . . ?
S61 C61 N62 C66 0.3(10) . . . . ?
C61 N62 C63 C64 -1.1(8) . . . . ?
C66 N62 C63 C64 178.5(6) . . . . ?
N62 C63 C64 N65 1.1(8) . . . . ?
N62 C61 N65 C64 0.0(7) . . . . ?
S61 C61 N65 C64 -179.4(4) . . . . ?
N62 C61 N65 Ru61 176.7(4) . . . . ?
S61 C61 N65 Ru61 -2.6(5) . . . . ?
C63 C64 N65 C61 -0.7(7) . . . . ?
C63 C64 N65 Ru61 -173.8(6) . . . . ?
C112 Ru61 N65 C61 -1.1(19) . . . . ?
C103 Ru61 N65 C61 -176.1(4) . . . . ?
P61 Ru61 N65 C61 95.9(4) . . . . ?
P62 Ru61 N65 C61 -85.2(4) . . . . ?
S61 Ru61 N65 C61 1.7(3) . . . . ?
C112 Ru61 N65 C64 172.2(16) . . . . ?
C103 Ru61 N65 C64 -2.9(9) . . . . ?
P61 Ru61 N65 C64 -90.8(9) . . . . ?
P62 Ru61 N65 C64 88.0(9) . . . . ?
S61 Ru61 N65 C64 175.0(9) . . . . ?
C112 Ru61 P61 C67 171.7(3) . . . . ?
C103 Ru61 P61 C67 -97.2(3) . . . . ?
N65 Ru61 P61 C67 -0.9(2) . . . . ?
P62 Ru61 P61 C67 -50(2) . . . . ?
S61 Ru61 P61 C67 65.1(2) . . . . ?
C112 Ru61 P61 C79 -64.9(3) . . . . ?
C103 Ru61 P61 C79 26.2(3) . . . . ?
N65 Ru61 P61 C79 122.5(3) . . . . ?
P62 Ru61 P61 C79 73(2) . . . . ?
S61 Ru61 P61 C79 -171.6(2) . . . . ?
C112 Ru61 P61 C73 52.1(3) . . . . ?
C103 Ru61 P61 C73 143.2(2) . . . . ?
N65 Ru61 P61 C73 -120.5(2) . . . . ?
P62 Ru61 P61 C73 -170(2) . . . . ?
S61 Ru61 P61 C73 -54.5(2) . . . . ?
C79 P61 C67 C68 139.2(5) . . . . ?
C73 P61 C67 C68 37.3(5) . . . . ?
Ru61 P61 C67 C68 -90.1(5) . . . . ?
C79 P61 C67 C72 -49.6(6) . . . . ?
C73 P61 C67 C72 -151.4(5) . . . . ?
Ru61 P61 C67 C72 81.2(5) . . . . ?
C72 C67 C68 C69 1.5(9) . . . . ?
P61 C67 C68 C69 173.0(5) . . . . ?
C67 C68 C69 C70 2.3(10) . . . . ?
C68 C69 C70 C71 -4.1(10) . . . . ?
C69 C70 C71 C72 2.2(10) . . . . ?
C70 C71 C72 C67 1.6(10) . . . . ?
C68 C67 C72 C71 -3.4(9) . . . . ?
P61 C67 C72 C71 -174.8(5) . . . . ?
C67 P61 C73 C74 64.3(5) . . . . ?
C79 P61 C73 C74 -42.9(5) . . . . ?
Ru61 P61 C73 C74 -170.9(4) . . . . ?
C67 P61 C73 C78 -119.7(5) . . . . ?
C79 P61 C73 C78 133.0(5) . . . . ?
Ru61 P61 C73 C78 5.0(6) . . . . ?
C78 C73 C74 C75 0.0(10) . . . . ?
P61 C73 C74 C75 176.1(5) . . . . ?
C73 C74 C75 C76 0.0(10) . . . . ?
C74 C75 C76 C77 -0.3(10) . . . . ?
C75 C76 C77 C78 0.7(10) . . . . ?
C74 C73 C78 C77 0.3(9) . . . . ?
P61 C73 C78 C77 -175.7(5) . . . . ?
C76 C77 C78 C73 -0.7(10) . . . . ?
C67 P61 C79 C84 -13.0(6) . . . . ?
C73 P61 C79 C84 92.8(6) . . . . ?
Ru61 P61 C79 C84 -140.3(5) . . . . ?
C67 P61 C79 C80 173.4(5) . . . . ?
C73 P61 C79 C80 -80.7(5) . . . . ?
Ru61 P61 C79 C80 46.1(5) . . . . ?
C84 C79 C80 C81 -1.1(9) . . . . ?
P61 C79 C80 C81 172.9(5) . . . . ?
C79 C80 C81 C82 0.0(10) . . . . ?
C80 C81 C82 C83 1.4(11) . . . . ?
C81 C82 C83 C84 -1.7(10) . . . . ?
C80 C79 C84 C83 0.8(9) . . . . ?
P61 C79 C84 C83 -172.7(5) . . . . ?
C82 C83 C84 C79 0.6(10) . . . . ?
C112 Ru61 P62 C91 -170.7(3) . . . . ?
C103 Ru61 P62 C91 98.2(2) . . . . ?
N65 Ru61 P62 C91 1.9(2) . . . . ?
P61 Ru61 P62 C91 51(2) . . . . ?
S61 Ru61 P62 C91 -64.1(2) . . . . ?
C112 Ru61 P62 C97 68.8(3) . . . . ?
C103 Ru61 P62 C97 -22.3(3) . . . . ?
N65 Ru61 P62 C97 -118.6(2) . . . . ?
P61 Ru61 P62 C97 -69(2) . . . . ?
S61 Ru61 P62 C97 175.4(2) . . . . ?
C112 Ru61 P62 C85 -49.0(3) . . . . ?
C103 Ru61 P62 C85 -140.1(2) . . . . ?
N65 Ru61 P62 C85 123.6(2) . . . . ?
P61 Ru61 P62 C85 173(31) . . . . ?
S61 Ru61 P62 C85 57.6(2) . . . . ?
C91 P62 C85 C90 -59.7(5) . . . . ?
C97 P62 C85 C90 47.9(5) . . . . ?
Ru61 P62 C85 C90 173.5(4) . . . . ?
C91 P62 C85 C86 120.8(5) . . . . ?
C97 P62 C85 C86 -131.7(5) . . . . ?
Ru61 P62 C85 C86 -6.0(5) . . . . ?
C90 C85 C86 C87 -1.6(9) . . . . ?
P62 C85 C86 C87 177.9(4) . . . . ?
C85 C86 C87 C88 0.8(10) . . . . ?
C86 C87 C88 C89 0.9(10) . . . . ?
C87 C88 C89 C90 -1.8(9) . . . . ?
C86 C85 C90 C89 0.8(9) . . . . ?
P62 C85 C90 C89 -178.8(4) . . . . ?
C88 C89 C90 C85 0.9(9) . . . . ?
C97 P62 C91 C96 55.9(5) . . . . ?
C85 P62 C91 C96 160.1(5) . . . . ?
Ru61 P62 C91 C96 -70.6(5) . . . . ?
C97 P62 C91 C92 -129.5(5) . . . . ?
C85 P62 C91 C92 -25.3(6) . . . . ?
Ru61 P62 C91 C92 104.0(5) . . . . ?
C96 C91 C92 C93 0.4(9) . . . . ?
P62 C91 C92 C93 -174.3(5) . . . . ?
C91 C92 C93 C94 -1.2(10) . . . . ?
C92 C93 C94 C95 1.4(11) . . . . ?
C93 C94 C95 C96 -0.8(11) . . . . ?
C94 C95 C96 C91 0.1(10) . . . . ?
C92 C91 C96 C95 0.2(10) . . . . ?
P62 C91 C96 C95 175.0(5) . . . . ?
C91 P62 C97 C98 12.0(5) . . . . ?
C85 P62 C97 C98 -94.9(5) . . . . ?
Ru61 P62 C97 C98 137.6(4) . . . . ?
C91 P62 C97 C102 -171.0(5) . . . . ?
C85 P62 C97 C102 82.1(5) . . . . ?
Ru61 P62 C97 C102 -45.4(5) . . . . ?
C102 C97 C98 C99 1.7(8) . . . . ?
P62 C97 C98 C99 178.8(4) . . . . ?
C97 C98 C99 C100 0.5(9) . . . . ?
C98 C99 C100 C101 -2.5(9) . . . . ?
C99 C100 C101 C102 2.4(9) . . . . ?
C100 C101 C102 C97 -0.2(9) . . . . ?
C98 C97 C102 C101 -1.9(8) . . . . ?
P62 C97 C102 C101 -179.0(4) . . . . ?
C112 Ru61 C103 C104 171.6(6) . . . . ?
N65 Ru61 C103 C104 -9.0(6) . . . . ?
P61 Ru61 C103 C104 79.9(5) . . . . ?
P62 Ru61 C103 C104 -99.0(5) . . . . ?
S61 Ru61 C103 C104 -15.5(10) . . . . ?
Ru61 C103 C104 C105 -179.0(5) . . . . ?
C103 C104 C105 C110 -15.5(10) . . . . ?
C103 C104 C105 C106 167.4(6) . . . . ?
C110 C105 C106 C107 3.7(10) . . . . ?
C104 C105 C106 C107 -179.0(6) . . . . ?
C105 C106 C107 C108 -1.2(11) . . . . ?
C106 C107 C108 C109 -2.5(10) . . . . ?
C106 C107 C108 C111 176.0(6) . . . . ?
C107 C108 C109 C110 3.6(9) . . . . ?
C111 C108 C109 C110 -174.9(6) . . . . ?
C106 C105 C110 C109 -2.5(9) . . . . ?
C104 C105 C110 C109 -179.7(6) . . . . ?
C108 C109 C110 C105 -1.1(10) . . . . ?
C103 Ru61 C112 O112 14(14) . . . . ?
N65 Ru61 C112 O112 -161(13) . . . . ?
P61 Ru61 C112 O112 102(14) . . . . ?
P62 Ru61 C112 O112 -77(14) . . . . ?
S61 Ru61 C112 O112 -164(14) . . . . ?
