data_Compound13q'
 
# data_cdwdl36 
_publ_contact_author_name        
;
Wink, Donald J.  
;

_publ_contact_author_address     
;
Department of Chemistry (MC 111)
University of Illinois at Chicago
845 W. Taylor Street
Chicago, IL 60607
USA
;

_publ_contact_phone              312-413-7383
_publ_contact_fax                312-996-0431
_publ_contact_email              dwink@uic.edu


_publ_requested_journal          'ACS Catalysis'

_publ_section_title              
;
Alkene chelated Ruthenium Alkylidenes  A Missing Link to New Catalysts 
;

loop_
_publ_author_name
_publ_author_address

' Saswata Gupta'
; Department of Chemistry (m/c 111)
  University of Illinois at Chicago  
  845 W. Taylor Street   
  Chicago, Illinois 60607   USA 
;
' Venkata R. Sabbasani'
; Department of Chemistry (m/c 111)
  University of Illinois at Chicago  
  845 W. Taylor Street   
  Chicago, Illinois 60607   USA 
;
' Siyuan Su'
; Department of Chemistry (m/c 111)
  University of Illinois at Chicago  
  845 W. Taylor Street   
  Chicago, Illinois 60607   USA 
;
' Donald J. Wink'
; Department of Chemistry (m/c 111)
  University of Illinois at Chicago  
  845 W. Taylor Street   
  Chicago, Illinois 60607   USA 
;
' Daesung Lee'
; Department of Chemistry (m/c 111)
  University of Illinois at Chicago  
  845 W. Taylor Street   
  Chicago, Illinois 60607   USA 
;
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C41 H42 Cl2 N3 O3 Ru S' 
_chemical_formula_weight          828.81 
 
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' 
 'Cl'  'Cl'   0.1484   0.1585 
 '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' 
 'Ru'  'Ru'  -1.2594   0.8363 
 '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' 
 
_space_group_crystal_system       monoclinic
_space_group_IT_number            14
_space_group_name_H-M_alt         'P 21/c'
_space_group_name_Hall            '-P 2ybc'
 
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' 
 
_cell_length_a                    10.9001(7) 
_cell_length_b                    16.3943(10) 
_cell_length_c                    21.6403(14) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  98.664(2) 
_cell_angle_gamma                 90.00 
_cell_volume                      3823.0(4) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     296(2) 
_cell_measurement_reflns_used     9972
_cell_measurement_theta_min       2.26 
_cell_measurement_theta_max       22.6437 
 
_exptl_crystal_description        'block' 
_exptl_crystal_colour             ? 
_exptl_crystal_size_max           0.35 
_exptl_crystal_size_mid           0.20 
_exptl_crystal_size_min           0.10 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.440 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1708 
_exptl_absorpt_coefficient_mu     0.647 
_exptl_absorpt_correction_type    'multi-scan'
_exptl_absorpt_correction_T_min   0.8053 
_exptl_absorpt_correction_T_max   0.9381 
_exptl_absorpt_process_details    'SADABS' 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       296(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'CCD' 
_diffrn_measurement_method        ? 
_diffrn_detector_area_resol_mean  ? 
_diffrn_reflns_number             47856 
_diffrn_reflns_av_R_equivalents   0.0999 
_diffrn_reflns_av_sigmaI/netI     0.0751 
_diffrn_reflns_limit_h_min        -12 
_diffrn_reflns_limit_h_max        12 
_diffrn_reflns_limit_k_min        -18 
_diffrn_reflns_limit_k_max        18 
_diffrn_reflns_limit_l_min        -24 
_diffrn_reflns_limit_l_max        24 
_diffrn_reflns_theta_min          1.89 
_diffrn_reflns_theta_max          24.14 
_reflns_number_total              6063 
_reflns_number_gt                 4182 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 2008)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 2008)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
 
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc  
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.1000P)²+0.8085P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          6063 
_refine_ls_number_parameters      467 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0970 
_refine_ls_R_factor_gt            0.0497 
_refine_ls_wR_factor_ref          0.1417 
_refine_ls_wR_factor_gt           0.1174 
_refine_ls_goodness_of_fit_ref    0.901 
_refine_ls_restrained_S_all       0.901 
_refine_ls_shift/su_max           0.001 
_refine_ls_shift/su_mean          0.000 
 
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 0.60368(4) 0.34175(2) 0.322063(18) 0.02583(17) Uani 1 1 d . . . 
Cl1 Cl 0.80842(11) 0.30912(9) 0.31366(6) 0.0404(4) Uani 1 1 d . . . 
Cl2 Cl 0.59397(13) 0.42939(9) 0.23493(7) 0.0493(4) Uani 1 1 d . . . 
C1 C 0.6434(5) 0.1179(4) 0.2561(3) 0.0402(14) Uani 1 1 d . . . 
H00J H 0.6344 0.0834 0.2893 0.048 Uiso 1 1 calc R . . 
C2 C 0.7068(5) 0.0968(4) 0.2037(3) 0.0515(16) Uani 1 1 d . . . 
H00Z H 0.7505 0.0490 0.1990 0.062 Uiso 1 1 calc R . . 
O3 O 0.6897(4) 0.1613(3) 0.1624(2) 0.0623(13) Uani 1 1 d . . . 
C4 C 0.6328(6) 0.2258(4) 0.1906(3) 0.0463(15) Uani 1 1 d . . . 
H00H H 0.5590 0.2442 0.1634 0.056 Uiso 1 1 calc R . . 
H00I H 0.6895 0.2715 0.1987 0.056 Uiso 1 1 calc R . . 
C5 C 0.5998(4) 0.1944(3) 0.2495(2) 0.0275(12) Uani 1 1 d . . . 
C6 C 0.5340(4) 0.2438(3) 0.2914(2) 0.0263(12) Uani 1 1 d . . . 
C7 C 0.4100(4) 0.2135(3) 0.2957(2) 0.0268(12) Uani 1 1 d . . . 
C8 C 0.3602(4) 0.1392(3) 0.2764(2) 0.0323(13) Uani 1 1 d . . . 
H00F H 0.3987 0.1006 0.2543 0.039 Uiso 1 1 calc R . . 
C9 C 0.2418(5) 0.1299(3) 0.2949(3) 0.0353(13) Uani 1 1 d . . . 
C10 C 0.1557(5) 0.0659(4) 0.2874(3) 0.0525(17) Uani 1 1 d . . . 
H00V H 0.1721 0.0174 0.2679 0.063 Uiso 1 1 calc R . . 
C11 C 0.0464(6) 0.0778(4) 0.3100(4) 0.076(2) Uani 1 1 d . . . 
H013 H -0.0128 0.0366 0.3049 0.091 Uiso 1 1 calc R . . 
C12 C 0.0211(6) 0.1479(4) 0.3397(5) 0.087(3) Uani 1 1 d . . . 
H018 H -0.0544 0.1529 0.3544 0.104 Uiso 1 1 calc R . . 
C13 C 0.1056(6) 0.2119(4) 0.3483(4) 0.073(2) Uani 1 1 d . . . 
H016 H 0.0890 0.2597 0.3687 0.088 Uiso 1 1 calc R . . 
C14 C 0.2158(4) 0.2004(3) 0.3250(3) 0.0411(15) Uani 1 1 d . . . 
N15 N 0.3198(4) 0.2542(2) 0.3279(2) 0.0339(11) Uani 1 1 d . . . 
O15 O 0.4181(3) 0.3883(2) 0.32409(16) 0.0367(9) Uani 1 1 d . . . 
S15 S 0.29644(12) 0.35291(8) 0.32095(7) 0.0382(4) Uani 1 1 d . . . 
O16 O 0.2233(4) 0.3779(2) 0.3666(2) 0.0552(11) Uani 1 1 d . . . 
C21 C 0.2135(5) 0.3674(3) 0.2459(3) 0.0420(15) Uani 1 1 d . . . 
C22 C 0.0832(6) 0.3644(4) 0.2377(4) 0.062(2) Uani 1 1 d . . . 
H010 H 0.0401 0.3589 0.2714 0.074 Uiso 1 1 calc R . . 
C23 C 0.0215(7) 0.3700(4) 0.1765(5) 0.078(3) Uani 1 1 d . . . 
H01K H -0.0648 0.3681 0.1698 0.094 Uiso 1 1 calc R . . 
C24 C 0.0813(8) 0.3781(5) 0.1260(4) 0.077(2) Uani 1 1 d . . . 
C25 C 0.2086(7) 0.3797(4) 0.1360(3) 0.069(2) Uani 1 1 d . . . 
H01L H 0.2509 0.3846 0.1020 0.083 Uiso 1 1 calc R . . 
C26 C 0.2757(6) 0.3741(4) 0.1955(3) 0.0557(17) Uani 1 1 d . . . 
H00Q H 0.3620 0.3750 0.2012 0.067 Uiso 1 1 calc R . . 
C27 C 0.0075(8) 0.3829(6) 0.0608(4) 0.126(4) Uani 1 1 d . . . 
H01S H -0.0496 0.3380 0.0545 0.189 Uiso 1 1 calc R . . 
H01T H 0.0631 0.3804 0.0304 0.189 Uiso 1 1 calc R . . 
H01U H -0.0378 0.4333 0.0561 0.189 Uiso 1 1 calc R . . 
C70 C 0.6383(4) 0.3238(3) 0.4162(2) 0.0281(12) Uani 1 1 d . . . 
N71 N 0.6026(4) 0.2702(3) 0.45655(18) 0.0375(11) Uani 1 1 d . . . 
C72 C 0.6590(6) 0.2876(4) 0.5216(3) 0.0612(19) Uani 1 1 d . . . 
H01I H 0.7235 0.2483 0.5362 0.073 Uiso 1 1 calc R . . 
H01J H 0.5970 0.2867 0.5494 0.073 Uiso 1 1 calc R . . 
C73 C 0.7121(6) 0.3712(4) 0.5177(3) 0.0510(16) Uani 1 1 d . . . 
H01A H 0.6618 0.4120 0.5346 0.061 Uiso 1 1 calc R . . 
H01B H 0.7965 0.3742 0.5396 0.061 Uiso 1 1 calc R . . 
N74 N 0.7081(4) 0.3812(3) 0.44963(18) 0.0340(11) Uani 1 1 d . . . 
C81 C 0.5387(5) 0.1938(3) 0.4449(2) 0.0356(13) Uani 1 1 d . . . 
C82 C 0.4211(6) 0.1853(3) 0.4607(3) 0.0433(15) Uani 1 1 d . . . 
C83 C 0.3635(6) 0.1105(4) 0.4528(3) 0.0492(16) Uani 1 1 d . . . 
H00X H 0.2840 0.1046 0.4629 0.059 Uiso 1 1 calc R . . 
C84 C 0.4207(6) 0.0437(4) 0.4301(2) 0.0436(15) Uani 1 1 d . . . 
C85 C 0.5387(6) 0.0534(3) 0.4165(2) 0.0420(15) Uani 1 1 d . . . 
H00O H 0.5777 0.0091 0.4010 0.050 Uiso 1 1 calc R . . 
C86 C 0.6017(5) 0.1267(4) 0.4251(2) 0.0376(14) Uani 1 1 d . . . 
C87 C 0.3554(6) 0.2553(4) 0.4867(3) 0.0658(19) Uani 1 1 d . . . 
H01F H 0.2674 0.2466 0.4783 0.099 Uiso 1 1 calc R . . 
H01G H 0.3756 0.3052 0.4673 0.099 Uiso 1 1 calc R . . 
H01H H 0.3814 0.2588 0.5310 0.099 Uiso 1 1 calc R . . 
C88 C 0.3556(7) -0.0377(4) 0.4207(3) 0.066(2) Uani 1 1 d . . . 
H01C H 0.4139 -0.0807 0.4330 0.100 Uiso 1 1 calc R . . 
H01D H 0.3216 -0.0442 0.3774 0.100 Uiso 1 1 calc R . . 
H01E H 0.2899 -0.0400 0.4456 0.100 Uiso 1 1 calc R . . 
C89 C 0.7348(5) 0.1337(4) 0.4149(3) 0.0539(17) Uani 1 1 d . . . 
H00A H 0.7412 0.1734 0.3830 0.081 Uiso 1 1 calc R . . 
H00B H 0.7632 0.0818 0.4022 0.081 Uiso 1 1 calc R . . 
H00C H 0.7850 0.1503 0.4531 0.081 Uiso 1 1 calc R . . 
C91 C 0.7673(5) 0.4501(3) 0.4257(2) 0.0331(13) Uani 1 1 d . . . 
C92 C 0.8962(5) 0.4459(3) 0.4250(2) 0.0373(14) Uani 1 1 d . . . 
C93 C 0.9527(5) 0.5129(4) 0.4022(3) 0.0485(16) Uani 1 1 d . . . 
H00T H 1.0376 0.5110 0.4009 0.058 Uiso 1 1 calc R . . 
C94 C 0.8881(6) 0.5821(4) 0.3813(3) 0.0540(17) Uani 1 1 d . . . 
C95 C 0.7634(6) 0.5846(4) 0.3849(3) 0.0521(17) Uani 1 1 d . . . 
H017 H 0.7193 0.6317 0.3720 0.063 Uiso 1 1 calc R . . 
C96 C 0.7002(5) 0.5197(4) 0.4068(3) 0.0439(15) Uani 1 1 d . . . 
C97 C 0.9710(5) 0.3740(4) 0.4505(3) 0.0480(16) Uani 1 1 d . . . 
H00D H 0.9884 0.3780 0.4952 0.072 Uiso 1 1 calc R . . 
H00E H 1.0475 0.3728 0.4336 0.072 Uiso 1 1 calc R . . 
H00G H 0.9252 0.3249 0.4391 0.072 Uiso 1 1 calc R . . 
C98 C 0.9538(7) 0.6551(4) 0.3583(4) 0.083(2) Uani 1 1 d . . . 
H01P H 0.8934 0.6943 0.3403 0.124 Uiso 1 1 calc R . . 
H01Q H 1.0025 0.6376 0.3273 0.124 Uiso 1 1 calc R . . 
H01R H 1.0070 0.6794 0.3927 0.124 Uiso 1 1 calc R . . 
C99 C 0.5651(6) 0.5292(4) 0.4129(3) 0.068(2) Uani 1 1 d . . . 
H01M H 0.5209 0.5511 0.3747 0.102 Uiso 1 1 calc R . . 
H01N H 0.5572 0.5657 0.4468 0.102 Uiso 1 1 calc R . . 
H01O H 0.5311 0.4770 0.4211 0.102 Uiso 1 1 calc R . . 
 
 
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
 
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 C6 1.855(5) . ? 
Ru1 C70 2.037(5) . ? 
Ru1 O15 2.169(3) . ? 
Ru1 Cl1 2.3285(13) . ? 
Ru1 Cl2 2.3603(14) . ? 
C1 C5 1.341(7) . ? 
C1 C2 1.457(7) . ? 
C1 H00J 0.9300 . ? 
C2 O3 1.380(7) . ? 
C2 H00Z 0.9300 . ? 
O3 C4 1.412(6) . ? 
C4 C5 1.469(7) . ? 
C4 H00H 0.9700 . ? 
C4 H00I 0.9700 . ? 
C5 C6 1.479(7) . ? 
C6 C7 1.456(6) . ? 
C7 C8 1.372(7) . ? 
C7 N15 1.451(6) . ? 
C8 C9 1.416(7) . ? 
C8 H00F 0.9300 . ? 
C9 C14 1.377(8) . ? 
C9 C10 1.400(7) . ? 
C10 C11 1.368(8) . ? 
C10 H00V 0.9300 . ? 
C11 C12 1.365(10) . ? 
C11 H013 0.9300 . ? 
C12 C13 1.391(9) . ? 
C12 H018 0.9300 . ? 
C13 C14 1.385(8) . ? 
C13 H016 0.9300 . ? 
C14 N15 1.430(6) . ? 
N15 S15 1.642(4) . ? 
O15 S15 1.439(4) . ? 
S15 O16 1.420(4) . ? 
S15 C21 1.751(6) . ? 
C21 C26 1.374(8) . ? 
C21 C22 1.406(8) . ? 
C22 C23 1.395(10) . ? 
C22 H010 0.9300 . ? 
C23 C24 1.360(11) . ? 
C23 H01K 0.9300 . ? 
C24 C25 1.372(10) . ? 
C24 C27 1.518(10) . ? 
C25 C26 1.384(9) . ? 
C25 H01L 0.9300 . ? 
C26 H00Q 0.9300 . ? 
C27 H01S 0.9600 . ? 
C27 H01T 0.9600 . ? 
C27 H01U 0.9600 . ? 
C70 N71 1.337(6) . ? 
C70 N74 1.350(6) . ? 
N71 C81 1.437(7) . ? 
N71 C72 1.477(7) . ? 
C72 C73 1.496(8) . ? 
C72 H01I 0.9700 . ? 
C72 H01J 0.9700 . ? 
C73 N74 1.477(6) . ? 
C73 H01A 0.9700 . ? 
C73 H01B 0.9700 . ? 
N74 C91 1.436(6) . ? 
C81 C82 1.382(8) . ? 
C81 C86 1.398(8) . ? 
C82 C83 1.377(8) . ? 
C82 C87 1.507(8) . ? 
C83 C84 1.386(8) . ? 
C83 H00X 0.9300 . ? 
C84 C85 1.371(8) . ? 
C84 C88 1.511(8) . ? 
C85 C86 1.382(8) . ? 
C85 H00O 0.9300 . ? 
C86 C89 1.504(8) . ? 
C87 H01F 0.9600 . ? 
C87 H01G 0.9600 . ? 
C87 H01H 0.9600 . ? 
C88 H01C 0.9600 . ? 
C88 H01D 0.9600 . ? 
C88 H01E 0.9600 . ? 
C89 H00A 0.9600 . ? 
C89 H00B 0.9600 . ? 
C89 H00C 0.9600 . ? 
C91 C96 1.384(7) . ? 
C91 C92 1.409(7) . ? 
C92 C93 1.387(8) . ? 
C92 C97 1.490(8) . ? 
C93 C94 1.375(8) . ? 
C93 H00T 0.9300 . ? 
C94 C95 1.373(8) . ? 
C94 C98 1.516(8) . ? 
C95 C96 1.388(8) . ? 
C95 H017 0.9300 . ? 
C96 C99 1.506(8) . ? 
C97 H00D 0.9600 . ? 
C97 H00E 0.9600 . ? 
C97 H00G 0.9600 . ? 
C98 H01P 0.9600 . ? 
C98 H01Q 0.9600 . ? 
C98 H01R 0.9600 . ? 
C99 H01M 0.9600 . ? 
C99 H01N 0.9600 . ? 
C99 H01O 0.9600 . ? 
 
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 
C6 Ru1 C70 103.70(19) . . ? 
C6 Ru1 O15 88.78(17) . . ? 
C70 Ru1 O15 93.63(16) . . ? 
C6 Ru1 Cl1 96.81(15) . . ? 
C70 Ru1 Cl1 90.56(13) . . ? 
O15 Ru1 Cl1 172.04(10) . . ? 
C6 Ru1 Cl2 105.92(14) . . ? 
C70 Ru1 Cl2 150.05(14) . . ? 
O15 Ru1 Cl2 82.67(10) . . ? 
Cl1 Ru1 Cl2 90.32(5) . . ? 
C5 C1 C2 110.0(5) . . ? 
C5 C1 H00J 125.0 . . ? 
C2 C1 H00J 125.0 . . ? 
O3 C2 C1 106.8(5) . . ? 
O3 C2 H00Z 126.6 . . ? 
C1 C2 H00Z 126.6 . . ? 
C2 O3 C4 108.6(4) . . ? 
O3 C4 C5 107.1(5) . . ? 
O3 C4 H00H 110.3 . . ? 
C5 C4 H00H 110.3 . . ? 
O3 C4 H00I 110.3 . . ? 
C5 C4 H00I 110.3 . . ? 
H00H C4 H00I 108.6 . . ? 
C1 C5 C4 107.0(4) . . ? 
C1 C5 C6 130.1(5) . . ? 
C4 C5 C6 122.9(5) . . ? 
C7 C6 C5 113.1(4) . . ? 
C7 C6 Ru1 127.4(4) . . ? 
C5 C6 Ru1 118.9(3) . . ? 
C8 C7 N15 106.8(4) . . ? 
C8 C7 C6 127.8(4) . . ? 
N15 C7 C6 125.2(4) . . ? 
C7 C8 C9 110.2(5) . . ? 
C7 C8 H00F 124.9 . . ? 
C9 C8 H00F 124.9 . . ? 
C14 C9 C10 120.1(5) . . ? 
C14 C9 C8 107.7(5) . . ? 
C10 C9 C8 132.2(5) . . ? 
C11 C10 C9 117.2(6) . . ? 
C11 C10 H00V 121.4 . . ? 
C9 C10 H00V 121.4 . . ? 
C12 C11 C10 122.5(6) . . ? 
C12 C11 H013 118.7 . . ? 
C10 C11 H013 118.7 . . ? 
C11 C12 C13 121.4(6) . . ? 
C11 C12 H018 119.3 . . ? 
C13 C12 H018 119.3 . . ? 
C14 C13 C12 116.2(6) . . ? 
C14 C13 H016 121.9 . . ? 
C12 C13 H016 121.9 . . ? 
C9 C14 C13 122.6(5) . . ? 
C9 C14 N15 108.7(4) . . ? 
C13 C14 N15 128.7(6) . . ? 
C14 N15 C7 106.6(4) . . ? 
C14 N15 S15 119.6(3) . . ? 
C7 N15 S15 121.1(3) . . ? 
S15 O15 Ru1 135.5(2) . . ? 
O16 S15 O15 117.4(2) . . ? 
O16 S15 N15 108.5(2) . . ? 
O15 S15 N15 105.3(2) . . ? 
O16 S15 C21 109.9(3) . . ? 
O15 S15 C21 109.4(2) . . ? 
N15 S15 C21 105.6(2) . . ? 
C26 C21 C22 120.8(6) . . ? 
C26 C21 S15 120.0(4) . . ? 
C22 C21 S15 119.0(5) . . ? 
C23 C22 C21 116.9(7) . . ? 
C23 C22 H010 121.6 . . ? 
C21 C22 H010 121.6 . . ? 
C24 C23 C22 123.2(7) . . ? 
C24 C23 H01K 118.4 . . ? 
C22 C23 H01K 118.4 . . ? 
C23 C24 C25 118.1(7) . . ? 
C23 C24 C27 120.0(8) . . ? 
C25 C24 C27 121.9(9) . . ? 
C24 C25 C26 121.8(7) . . ? 
C24 C25 H01L 119.1 . . ? 
C26 C25 H01L 119.1 . . ? 
C21 C26 C25 119.3(6) . . ? 
C21 C26 H00Q 120.4 . . ? 
C25 C26 H00Q 120.4 . . ? 
C24 C27 H01S 109.5 . . ? 
C24 C27 H01T 109.5 . . ? 
H01S C27 H01T 109.5 . . ? 
C24 C27 H01U 109.5 . . ? 
H01S C27 H01U 109.5 . . ? 
H01T C27 H01U 109.5 . . ? 
N71 C70 N74 107.7(4) . . ? 
N71 C70 Ru1 136.1(4) . . ? 
N74 C70 Ru1 116.1(3) . . ? 
C70 N71 C81 129.7(4) . . ? 
C70 N71 C72 112.1(4) . . ? 
C81 N71 C72 117.2(4) . . ? 
N71 C72 C73 103.4(5) . . ? 
N71 C72 H01I 111.1 . . ? 
C73 C72 H01I 111.1 . . ? 
N71 C72 H01J 111.1 . . ? 
C73 C72 H01J 111.1 . . ? 
H01I C72 H01J 109.0 . . ? 
N74 C73 C72 101.8(4) . . ? 
N74 C73 H01A 111.4 . . ? 
C72 C73 H01A 111.4 . . ? 
N74 C73 H01B 111.4 . . ? 
C72 C73 H01B 111.4 . . ? 
H01A C73 H01B 109.3 . . ? 
C70 N74 C91 127.1(4) . . ? 
C70 N74 C73 112.8(4) . . ? 
C91 N74 C73 119.9(4) . . ? 
C82 C81 C86 120.9(5) . . ? 
C82 C81 N71 119.2(5) . . ? 
C86 C81 N71 119.5(5) . . ? 
C83 C82 C81 118.8(6) . . ? 
C83 C82 C87 119.5(6) . . ? 
C81 C82 C87 121.7(5) . . ? 
C82 C83 C84 121.8(6) . . ? 
C82 C83 H00X 119.1 . . ? 
C84 C83 H00X 119.1 . . ? 
C85 C84 C83 118.0(5) . . ? 
C85 C84 C88 120.7(6) . . ? 
C83 C84 C88 121.2(6) . . ? 
C84 C85 C86 122.4(5) . . ? 
C84 C85 H00O 118.8 . . ? 
C86 C85 H00O 118.8 . . ? 
C85 C86 C81 117.8(5) . . ? 
C85 C86 C89 121.2(5) . . ? 
C81 C86 C89 120.9(5) . . ? 
C82 C87 H01F 109.5 . . ? 
C82 C87 H01G 109.5 . . ? 
H01F C87 H01G 109.5 . . ? 
C82 C87 H01H 109.5 . . ? 
H01F C87 H01H 109.5 . . ? 
H01G C87 H01H 109.5 . . ? 
C84 C88 H01C 109.5 . . ? 
C84 C88 H01D 109.5 . . ? 
H01C C88 H01D 109.5 . . ? 
C84 C88 H01E 109.5 . . ? 
H01C C88 H01E 109.5 . . ? 
H01D C88 H01E 109.5 . . ? 
C86 C89 H00A 109.5 . . ? 
C86 C89 H00B 109.5 . . ? 
H00A C89 H00B 109.5 . . ? 
C86 C89 H00C 109.5 . . ? 
H00A C89 H00C 109.5 . . ? 
H00B C89 H00C 109.5 . . ? 
C96 C91 C92 121.4(5) . . ? 
C96 C91 N74 120.6(5) . . ? 
C92 C91 N74 117.9(5) . . ? 
C93 C92 C91 117.5(5) . . ? 
C93 C92 C97 120.7(5) . . ? 
C91 C92 C97 121.7(5) . . ? 
C94 C93 C92 122.5(6) . . ? 
C94 C93 H00T 118.7 . . ? 
C92 C93 H00T 118.7 . . ? 
C95 C94 C93 117.9(6) . . ? 
C95 C94 C98 121.1(6) . . ? 
C93 C94 C98 121.0(7) . . ? 
C94 C95 C96 122.9(6) . . ? 
C94 C95 H017 118.6 . . ? 
C96 C95 H017 118.6 . . ? 
C91 C96 C95 117.7(5) . . ? 
C91 C96 C99 122.6(6) . . ? 
C95 C96 C99 119.5(6) . . ? 
C92 C97 H00D 109.5 . . ? 
C92 C97 H00E 109.5 . . ? 
H00D C97 H00E 109.5 . . ? 
C92 C97 H00G 109.5 . . ? 
H00D C97 H00G 109.5 . . ? 
H00E C97 H00G 109.5 . . ? 
C94 C98 H01P 109.5 . . ? 
C94 C98 H01Q 109.5 . . ? 
H01P C98 H01Q 109.5 . . ? 
C94 C98 H01R 109.5 . . ? 
H01P C98 H01R 109.5 . . ? 
H01Q C98 H01R 109.5 . . ? 
C96 C99 H01M 109.5 . . ? 
C96 C99 H01N 109.5 . . ? 
H01M C99 H01N 109.5 . . ? 
C96 C99 H01O 109.5 . . ? 
H01M C99 H01O 109.5 . . ? 
H01N C99 H01O 109.5 . . ? 
 
_diffrn_measured_fraction_theta_max    0.993 
_diffrn_reflns_theta_full              24.14 
_diffrn_measured_fraction_theta_full   0.993 
_refine_diff_density_max    0.595 
_refine_diff_density_min   -0.676 
_refine_diff_density_rms    0.085 
