data_Compound13v

#data_cdwdl53 
_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 
 'C48 H51 Cl2 N4 O4 Ru S2' 
_chemical_formula_weight          984.02 
 
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' 
 
_symmetry_cell_setting            'monoclinic' 
_symmetry_space_group_name_Hall   '-P 2yn'
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x+1/2, y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x-1/2, -y-1/2, z-1/2' 
 
_cell_length_a                    11.6701(9) 
_cell_length_b                    29.6716(19) 
_cell_length_c                    13.7738(10) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  93.446(2) 
_cell_angle_gamma                 90.00 
_cell_volume                      4760.8(6) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     296(2) 
_cell_measurement_reflns_used     6317 
_cell_measurement_theta_min       2.2249 
_cell_measurement_theta_max       24.0489 
 
_exptl_crystal_description        'plate' 
_exptl_crystal_colour             ? 
_exptl_crystal_size_max           0.38 
_exptl_crystal_size_mid           0.18 
_exptl_crystal_size_min           0.04 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.373 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              2036 
_exptl_absorpt_coefficient_mu     0.576 
_exptl_absorpt_correction_type    'multi-scan' 
_exptl_absorpt_correction_T_min   0.8096 
_exptl_absorpt_correction_T_max   0.9757 
_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             17303 
_diffrn_reflns_av_R_equivalents   0.0395 
_diffrn_reflns_av_sigmaI/netI     0.0851 
_diffrn_reflns_limit_h_min        -10 
_diffrn_reflns_limit_h_max        13 
_diffrn_reflns_limit_k_min        -33 
_diffrn_reflns_limit_k_max        29 
_diffrn_reflns_limit_l_min        -15 
_diffrn_reflns_limit_l_max        15 
_diffrn_reflns_theta_min          1.63 
_diffrn_reflns_theta_max          24.14 
_reflns_number_total              7347 
_reflns_number_gt                 4976 
_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+0.5082P] 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          7347 
_refine_ls_number_parameters      558 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.1189 
_refine_ls_R_factor_gt            0.0708 
_refine_ls_wR_factor_ref          0.1840 
_refine_ls_wR_factor_gt           0.1658 
_refine_ls_goodness_of_fit_ref    1.126 
_refine_ls_restrained_S_all       1.126 
_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 0.57873(4) 0.234346(17) 0.69979(3) 0.0298(2) Uani 1 1 d . . . 
Cl2 Cl 0.50841(15) 0.24953(6) 0.85803(11) 0.0436(5) Uani 1 1 d . . . 
Cl1 Cl 0.70060(15) 0.17945(6) 0.77489(13) 0.0482(5) Uani 1 1 d . . . 
S9 S 0.92127(15) 0.27182(6) 0.70603(13) 0.0433(5) Uani 1 1 d . . . 
S25 S 0.6521(2) 0.42248(8) 0.91675(17) 0.0686(7) Uani 1 1 d . . . 
N71 N 0.3741(4) 0.27979(18) 0.5754(4) 0.0377(14) Uani 1 1 d . . . 
O10 O 0.8668(4) 0.28155(17) 0.7932(3) 0.0556(14) Uani 1 1 d . . . 
O9 O 1.0155(4) 0.24074(17) 0.7059(4) 0.0637(15) Uani 1 1 d . . . 
N74 N 0.3619(5) 0.20823(19) 0.6095(4) 0.0432(15) Uani 1 1 d . . . 
C70 C 0.4259(5) 0.2452(2) 0.6237(4) 0.0296(15) Uani 1 1 d . . . 
N8 N 0.8262(5) 0.25217(18) 0.6216(4) 0.0432(15) Uani 1 1 d . . . 
C2 C 0.6558(5) 0.3344(2) 0.7123(5) 0.0321(16) Uani 1 1 d . . . 
C4 C 0.7085(6) 0.2631(2) 0.6114(5) 0.0347(16) Uani 1 1 d . . . 
C21 C 0.6960(5) 0.3729(2) 0.6604(5) 0.0381(17) Uani 1 1 d . . . 
N1 N 0.6615(5) 0.3935(2) 0.8124(4) 0.0512(16) Uani 1 1 d . . . 
C81 C 0.3935(5) 0.3271(2) 0.5832(5) 0.0367(17) Uani 1 1 d . . . 
C86 C 0.4385(6) 0.3501(2) 0.5089(5) 0.0412(17) Uani 1 1 d . . . 
C3 C 0.6441(5) 0.2891(2) 0.6767(4) 0.0284(15) Uani 1 1 d . . . 
H00I H 0.5850 0.2972 0.6261 0.034 Uiso 1 1 calc R . . 
O26 O 0.6605(6) 0.3898(2) 0.9926(4) 0.094(2) Uani 1 1 d . . . 
C82 C 0.3553(6) 0.3495(2) 0.6655(5) 0.0407(17) Uani 1 1 d . . . 
C22 C 0.7294(5) 0.3792(2) 0.5662(5) 0.0438(18) Uani 1 1 d . . . 
H00L H 0.7301 0.3552 0.5229 0.053 Uiso 1 1 calc R . . 
C26 C 0.6978(6) 0.4097(2) 0.7239(5) 0.0446(18) Uani 1 1 d . . . 
C5 C 0.6491(6) 0.2313(2) 0.5512(5) 0.0469(19) Uani 1 1 d . . . 
H00N H 0.5990 0.2444 0.4989 0.056 Uiso 1 1 calc R . . 
C11 C 0.9682(5) 0.3232(2) 0.6575(5) 0.0390(17) Uani 1 1 d . . . 
C1 C 0.6339(6) 0.3486(2) 0.8027(5) 0.0405(17) Uani 1 1 d . . . 
H92 H 0.6047 0.3307 0.8509 0.049 Uiso 1 1 calc R . . 
C91 C 0.4013(6) 0.1651(2) 0.6465(5) 0.0440(18) Uani 1 1 d . . . 
O27 O 0.7305(5) 0.4582(2) 0.9128(5) 0.098(2) Uani 1 1 d . . . 
C96 C 0.4617(7) 0.1369(3) 0.5886(6) 0.052(2) Uani 1 1 d . . . 
C16 C 0.9756(6) 0.3608(3) 0.7154(5) 0.050(2) Uani 1 1 d . . . 
H00T H 0.9498 0.3598 0.7779 0.060 Uiso 1 1 calc R . . 
C83 C 0.3675(6) 0.3957(2) 0.6696(5) 0.0440(18) Uani 1 1 d . . . 
H00U H 0.3435 0.4110 0.7237 0.053 Uiso 1 1 calc R . . 
C85 C 0.4474(6) 0.3965(3) 0.5151(5) 0.051(2) Uani 1 1 d . . . 
H00V H 0.4764 0.4124 0.4638 0.061 Uiso 1 1 calc R . . 
C84 C 0.4142(6) 0.4201(2) 0.5961(5) 0.0475(19) Uani 1 1 d . . . 
C13 C 1.0516(6) 0.3637(3) 0.5321(6) 0.059(2) Uani 1 1 d . . . 
H00X H 1.0778 0.3645 0.4697 0.071 Uiso 1 1 calc R . . 
C12 C 1.0046(6) 0.3242(3) 0.5656(5) 0.0445(18) Uani 1 1 d . . . 
H00Y H 0.9981 0.2989 0.5260 0.053 Uiso 1 1 calc R . . 
C72 C 0.2643(7) 0.2650(3) 0.5224(6) 0.062(2) Uani 1 1 d . . . 
H00A H 0.2675 0.2694 0.4528 0.074 Uiso 1 1 calc R . . 
H00B H 0.1993 0.2815 0.5449 0.074 Uiso 1 1 calc R . . 
C99 C 0.4708(7) 0.1453(3) 0.4819(5) 0.059(2) Uani 1 1 d . . . 
H01A H 0.5384 0.1308 0.4605 0.089 Uiso 1 1 calc R . . 
H01B H 0.4754 0.1771 0.4704 0.089 Uiso 1 1 calc R . . 
H114 H 0.4043 0.1333 0.4465 0.089 Uiso 1 1 calc R . . 
C89 C 0.4790(6) 0.3266(3) 0.4203(5) 0.061(2) Uani 1 1 d . . . 
H01D H 0.5569 0.3168 0.4329 0.091 Uiso 1 1 calc R . . 
H01E H 0.4751 0.3471 0.3662 0.091 Uiso 1 1 calc R . . 
H01F H 0.4309 0.3010 0.4051 0.091 Uiso 1 1 calc R . . 
C73 C 0.2563(6) 0.2156(3) 0.5470(6) 0.061(2) Uani 1 1 d . . . 
H01G H 0.1883 0.2092 0.5816 0.073 Uiso 1 1 calc R . . 
H01H H 0.2556 0.1971 0.4889 0.073 Uiso 1 1 calc R . . 
C87 C 0.2998(6) 0.3250(3) 0.7452(5) 0.057(2) Uani 1 1 d . . . 
H01I H 0.2715 0.3465 0.7901 0.085 Uiso 1 1 calc R . . 
H01J H 0.3551 0.3057 0.7786 0.085 Uiso 1 1 calc R . . 
H01K H 0.2371 0.3073 0.7180 0.085 Uiso 1 1 calc R . . 
C15 C 1.0206(7) 0.3998(3) 0.6814(6) 0.066(2) Uani 1 1 d . . . 
H014 H 1.0247 0.4254 0.7205 0.079 Uiso 1 1 calc R . . 
C23 C 0.7614(7) 0.4216(3) 0.5380(6) 0.060(2) Uani 1 1 d . . . 
H015 H 0.7843 0.4261 0.4752 0.072 Uiso 1 1 calc R . . 
C14 C 1.0603(6) 0.4014(3) 0.5885(7) 0.058(2) Uani 1 1 d . . . 
C7 C 0.8487(7) 0.2093(3) 0.5702(6) 0.062(2) Uani 1 1 d . . . 
H01L H 0.8723 0.1858 0.6163 0.074 Uiso 1 1 calc R . . 
H01M H 0.9083 0.2133 0.5249 0.074 Uiso 1 1 calc R . . 
C6 C 0.7366(7) 0.1973(3) 0.5172(6) 0.071(3) Uani 1 1 d . . . 
H01N H 0.7140 0.1669 0.5330 0.085 Uiso 1 1 calc R . . 
H01O H 0.7428 0.1995 0.4475 0.085 Uiso 1 1 calc R . . 
C25 C 0.7295(7) 0.4524(3) 0.6955(7) 0.067(2) Uani 1 1 d . . . 
H019 H 0.7302 0.4767 0.7381 0.080 Uiso 1 1 calc R . . 
C92 C 0.3735(7) 0.1527(3) 0.7393(6) 0.061(2) Uani 1 1 d . . . 
C88 C 0.4226(7) 0.4711(3) 0.6026(6) 0.070(2) Uani 1 1 d . . . 
H01P H 0.5001 0.4796 0.6217 0.106 Uiso 1 1 calc R . . 
H01Q H 0.3721 0.4820 0.6499 0.106 Uiso 1 1 calc R . . 
H01R H 0.4010 0.4841 0.5403 0.106 Uiso 1 1 calc R . . 
C27 C 0.5098(8) 0.4429(3) 0.9109(6) 0.064(2) Uani 1 1 d . . . 
C24 C 0.7600(7) 0.4571(3) 0.6005(8) 0.076(3) Uani 1 1 d . . . 
H01S H 0.7803 0.4855 0.5786 0.091 Uiso 1 1 calc R . . 
C95 C 0.5084(8) 0.0986(3) 0.6281(7) 0.077(3) Uani 1 1 d . . . 
H01T H 0.5511 0.0800 0.5896 0.093 Uiso 1 1 calc R . . 
C97 C 0.2907(8) 0.1786(4) 0.7955(6) 0.094(3) Uani 1 1 d . . . 
H97 H 0.2982 0.2102 0.7821 0.141 Uiso 1 1 calc R . . 
H01V H 0.3065 0.1734 0.8638 0.141 Uiso 1 1 calc R . . 
H01W H 0.2139 0.1690 0.7770 0.141 Uiso 1 1 calc R . . 
C93 C 0.4245(10) 0.1125(4) 0.7755(7) 0.087(3) Uani 1 1 d . . . 
H110 H 0.4097 0.1033 0.8381 0.104 Uiso 1 1 calc R . . 
C30 C 0.2855(12) 0.4722(6) 0.9037(10) 0.113(4) Uani 1 1 d . . . 
C32 C 0.4245(10) 0.4163(4) 0.9433(7) 0.086(3) Uani 1 1 d . . . 
H109 H 0.4420 0.3879 0.9682 0.103 Uiso 1 1 calc R . . 
C94 C 0.4946(11) 0.0865(3) 0.7226(9) 0.094(3) Uani 1 1 d . . . 
C29 C 0.3723(13) 0.5004(4) 0.8690(7) 0.108(4) Uani 1 1 d . . . 
H108 H 0.3545 0.5287 0.8435 0.129 Uiso 1 1 calc R . . 
C28 C 0.4887(10) 0.4840(3) 0.8740(6) 0.086(3) Uani 1 1 d . . . 
H107 H 0.5479 0.5016 0.8522 0.103 Uiso 1 1 calc R . . 
C17 C 1.1092(8) 0.4452(3) 0.5512(8) 0.095(3) Uani 1 1 d . . . 
H106 H 1.1670 0.4385 0.5066 0.143 Uiso 1 1 calc R . . 
H102 H 1.1426 0.4622 0.6050 0.143 Uiso 1 1 calc R . . 
H113 H 1.0488 0.4624 0.5186 0.143 Uiso 1 1 calc R . . 
C31 C 0.3134(11) 0.4314(5) 0.9396(9) 0.114(4) Uani 1 1 d . . . 
H105 H 0.2564 0.4130 0.9624 0.137 Uiso 1 1 calc R . . 
C33 C 0.1597(9) 0.4898(5) 0.8967(11) 0.188(8) Uani 1 1 d . . . 
H104 H 0.1133 0.4705 0.8545 0.282 Uiso 1 1 calc R . . 
H101 H 0.1581 0.5199 0.8709 0.282 Uiso 1 1 calc R . . 
H112 H 0.1302 0.4899 0.9602 0.282 Uiso 1 1 calc R . . 
C98 C 0.5552(13) 0.0456(4) 0.7700(9) 0.155(6) Uani 1 1 d . . . 
H103 H 0.6122 0.0556 0.8183 0.232 Uiso 1 1 calc R . . 
H100 H 0.5913 0.0284 0.7212 0.232 Uiso 1 1 calc R . . 
H111 H 0.4999 0.0270 0.8001 0.232 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 C3 1.830(6) . ? 
Ru1 C70 2.039(6) . ? 
Ru1 C4 2.174(6) . ? 
Ru1 C5 2.253(7) . ? 
Ru1 Cl1 2.3598(17) . ? 
Ru1 Cl2 2.4170(16) . ? 
S9 O10 1.422(5) . ? 
S9 O9 1.435(5) . ? 
S9 N8 1.664(6) . ? 
S9 C11 1.765(7) . ? 
S25 O27 1.402(6) . ? 
S25 O26 1.424(7) . ? 
S25 N1 1.684(6) . ? 
S25 C27 1.765(9) . ? 
N71 C70 1.347(8) . ? 
N71 C81 1.425(8) . ? 
N71 C72 1.501(9) . ? 
N74 C70 1.333(8) . ? 
N74 C91 1.441(9) . ? 
N74 C73 1.477(8) . ? 
N8 C4 1.410(8) . ? 
N8 C7 1.488(8) . ? 
C2 C1 1.355(8) . ? 
C2 C3 1.435(8) . ? 
C2 C21 1.441(9) . ? 
C4 C5 1.410(9) . ? 
C4 C3 1.432(8) . ? 
C21 C22 1.390(9) . ? 
C21 C26 1.399(9) . ? 
N1 C1 1.376(8) . ? 
N1 C26 1.399(9) . ? 
C81 C86 1.362(9) . ? 
C81 C82 1.408(9) . ? 
C86 C85 1.384(10) . ? 
C86 C89 1.505(9) . ? 
C3 H00I 0.9800 . ? 
C82 C83 1.381(9) . ? 
C82 C87 1.495(9) . ? 
C22 C23 1.375(10) . ? 
C22 H00L 0.9300 . ? 
C26 C25 1.383(10) . ? 
C5 C6 1.528(10) . ? 
C5 H00N 0.9800 . ? 
C11 C12 1.361(9) . ? 
C11 C16 1.371(9) . ? 
C1 H92 0.9300 . ? 
C91 C96 1.380(10) . ? 
C91 C92 1.388(10) . ? 
C96 C95 1.359(11) . ? 
C96 C99 1.500(10) . ? 
C16 C15 1.365(10) . ? 
C16 H00T 0.9300 . ? 
C83 C84 1.382(9) . ? 
C83 H00U 0.9300 . ? 
C85 C84 1.392(10) . ? 
C85 H00V 0.9300 . ? 
C84 C88 1.519(10) . ? 
C13 C14 1.363(11) . ? 
C13 C12 1.383(10) . ? 
C13 H00X 0.9300 . ? 
C12 H00Y 0.9300 . ? 
C72 C73 1.509(10) . ? 
C72 H00A 0.9700 . ? 
C72 H00B 0.9700 . ? 
C99 H01A 0.9600 . ? 
C99 H01B 0.9600 . ? 
C99 H114 0.9600 . ? 
C89 H01D 0.9600 . ? 
C89 H01E 0.9600 . ? 
C89 H01F 0.9600 . ? 
C73 H01G 0.9700 . ? 
C73 H01H 0.9700 . ? 
C87 H01I 0.9600 . ? 
C87 H01J 0.9600 . ? 
C87 H01K 0.9600 . ? 
C15 C14 1.387(11) . ? 
C15 H014 0.9300 . ? 
C23 C24 1.360(11) . ? 
C23 H015 0.9300 . ? 
C14 C17 1.521(11) . ? 
C7 C6 1.502(10) . ? 
C7 H01L 0.9700 . ? 
C7 H01M 0.9700 . ? 
C6 H01N 0.9700 . ? 
C6 H01O 0.9700 . ? 
C25 C24 1.384(12) . ? 
C25 H019 0.9300 . ? 
C92 C93 1.411(13) . ? 
C92 C97 1.488(12) . ? 
C88 H01P 0.9600 . ? 
C88 H01Q 0.9600 . ? 
C88 H01R 0.9600 . ? 
C27 C28 1.340(11) . ? 
C27 C32 1.365(12) . ? 
C24 H01S 0.9300 . ? 
C95 C94 1.369(13) . ? 
C95 H01T 0.9300 . ? 
C97 H97 0.9600 . ? 
C97 H01V 0.9600 . ? 
C97 H01W 0.9600 . ? 
C93 C94 1.368(14) . ? 
C93 H110 0.9300 . ? 
C30 C31 1.341(16) . ? 
C30 C29 1.419(17) . ? 
C30 C33 1.555(15) . ? 
C32 C31 1.369(14) . ? 
C32 H109 0.9300 . ? 
C94 C98 1.530(14) . ? 
C29 C28 1.441(14) . ? 
C29 H108 0.9300 . ? 
C28 H107 0.9300 . ? 
C17 H106 0.9600 . ? 
C17 H102 0.9600 . ? 
C17 H113 0.9600 . ? 
C31 H105 0.9300 . ? 
C33 H104 0.9600 . ? 
C33 H101 0.9600 . ? 
C33 H112 0.9600 . ? 
C98 H103 0.9600 . ? 
C98 H100 0.9600 . ? 
C98 H111 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 
C3 Ru1 C70 97.6(2) . . ? 
C3 Ru1 C4 40.8(2) . . ? 
C70 Ru1 C4 105.5(2) . . ? 
C3 Ru1 C5 72.5(2) . . ? 
C70 Ru1 C5 84.0(3) . . ? 
C4 Ru1 C5 37.1(2) . . ? 
C3 Ru1 Cl1 116.25(18) . . ? 
C70 Ru1 Cl1 145.04(19) . . ? 
C4 Ru1 Cl1 95.42(18) . . ? 
C5 Ru1 Cl1 97.3(2) . . ? 
C3 Ru1 Cl2 99.16(19) . . ? 
C70 Ru1 Cl2 95.74(17) . . ? 
C4 Ru1 Cl2 135.87(17) . . ? 
C5 Ru1 Cl2 171.47(18) . . ? 
Cl1 Ru1 Cl2 87.81(6) . . ? 
O10 S9 O9 120.9(3) . . ? 
O10 S9 N8 110.4(3) . . ? 
O9 S9 N8 104.6(3) . . ? 
O10 S9 C11 108.0(3) . . ? 
O9 S9 C11 107.4(3) . . ? 
N8 S9 C11 104.3(3) . . ? 
O27 S25 O26 121.7(4) . . ? 
O27 S25 N1 106.1(4) . . ? 
O26 S25 N1 105.8(3) . . ? 
O27 S25 C27 110.7(4) . . ? 
O26 S25 C27 106.9(5) . . ? 
N1 S25 C27 104.2(3) . . ? 
C70 N71 C81 130.4(5) . . ? 
C70 N71 C72 111.2(5) . . ? 
C81 N71 C72 116.9(5) . . ? 
C70 N74 C91 120.9(5) . . ? 
C70 N74 C73 113.8(6) . . ? 
C91 N74 C73 125.0(5) . . ? 
N74 C70 N71 108.9(5) . . ? 
N74 C70 Ru1 114.2(5) . . ? 
N71 C70 Ru1 136.6(5) . . ? 
C4 N8 C7 110.3(5) . . ? 
C4 N8 S9 126.4(4) . . ? 
C7 N8 S9 120.2(5) . . ? 
C1 C2 C3 125.9(6) . . ? 
C1 C2 C21 107.1(6) . . ? 
C3 C2 C21 126.9(6) . . ? 
C5 C4 N8 110.3(6) . . ? 
C5 C4 C3 118.1(6) . . ? 
N8 C4 C3 127.3(6) . . ? 
C5 C4 Ru1 74.5(4) . . ? 
N8 C4 Ru1 124.1(4) . . ? 
C3 C4 Ru1 56.6(3) . . ? 
C22 C21 C26 119.0(7) . . ? 
C22 C21 C2 133.5(6) . . ? 
C26 C21 C2 107.5(6) . . ? 
C1 N1 C26 109.2(6) . . ? 
C1 N1 S25 123.4(5) . . ? 
C26 N1 S25 127.4(5) . . ? 
C86 C81 C82 121.6(6) . . ? 
C86 C81 N71 120.2(6) . . ? 
C82 C81 N71 118.0(6) . . ? 
C81 C86 C85 118.9(7) . . ? 
C81 C86 C89 122.2(7) . . ? 
C85 C86 C89 118.9(7) . . ? 
C4 C3 C2 132.5(5) . . ? 
C4 C3 Ru1 82.6(4) . . ? 
C2 C3 Ru1 143.5(5) . . ? 
C4 C3 H00I 93.4 . . ? 
C2 C3 H00I 93.4 . . ? 
Ru1 C3 H00I 93.4 . . ? 
C83 C82 C81 117.7(6) . . ? 
C83 C82 C87 120.0(6) . . ? 
C81 C82 C87 122.3(6) . . ? 
C23 C22 C21 118.9(7) . . ? 
C23 C22 H00L 120.5 . . ? 
C21 C22 H00L 120.5 . . ? 
C25 C26 C21 122.1(7) . . ? 
C25 C26 N1 131.4(7) . . ? 
C21 C26 N1 106.5(6) . . ? 
C4 C5 C6 107.9(6) . . ? 
C4 C5 Ru1 68.4(4) . . ? 
C6 C5 Ru1 126.3(5) . . ? 
C4 C5 H00N 114.6 . . ? 
C6 C5 H00N 114.6 . . ? 
Ru1 C5 H00N 114.6 . . ? 
C12 C11 C16 120.7(7) . . ? 
C12 C11 S9 119.5(6) . . ? 
C16 C11 S9 119.6(5) . . ? 
C2 C1 N1 109.5(6) . . ? 
C2 C1 H92 125.2 . . ? 
N1 C1 H92 125.2 . . ? 
C96 C91 C92 121.8(7) . . ? 
C96 C91 N74 119.9(6) . . ? 
C92 C91 N74 118.3(7) . . ? 
C95 C96 C91 118.9(8) . . ? 
C95 C96 C99 118.7(8) . . ? 
C91 C96 C99 122.3(7) . . ? 
C15 C16 C11 120.2(7) . . ? 
C15 C16 H00T 119.9 . . ? 
C11 C16 H00T 119.9 . . ? 
C82 C83 C84 122.3(7) . . ? 
C82 C83 H00U 118.8 . . ? 
C84 C83 H00U 118.8 . . ? 
C86 C85 C84 121.8(7) . . ? 
C86 C85 H00V 119.1 . . ? 
C84 C85 H00V 119.1 . . ? 
C83 C84 C85 117.7(7) . . ? 
C83 C84 C88 120.4(7) . . ? 
C85 C84 C88 121.9(7) . . ? 
C14 C13 C12 121.5(7) . . ? 
C14 C13 H00X 119.3 . . ? 
C12 C13 H00X 119.3 . . ? 
C11 C12 C13 118.8(7) . . ? 
C11 C12 H00Y 120.6 . . ? 
C13 C12 H00Y 120.6 . . ? 
N71 C72 C73 103.7(6) . . ? 
N71 C72 H00A 111.0 . . ? 
C73 C72 H00A 111.0 . . ? 
N71 C72 H00B 111.0 . . ? 
C73 C72 H00B 111.0 . . ? 
H00A C72 H00B 109.0 . . ? 
C96 C99 H01A 109.5 . . ? 
C96 C99 H01B 109.5 . . ? 
H01A C99 H01B 109.5 . . ? 
C96 C99 H114 109.5 . . ? 
H01A C99 H114 109.5 . . ? 
H01B C99 H114 109.5 . . ? 
C86 C89 H01D 109.5 . . ? 
C86 C89 H01E 109.5 . . ? 
H01D C89 H01E 109.5 . . ? 
C86 C89 H01F 109.5 . . ? 
H01D C89 H01F 109.5 . . ? 
H01E C89 H01F 109.5 . . ? 
N74 C73 C72 102.3(5) . . ? 
N74 C73 H01G 111.3 . . ? 
C72 C73 H01G 111.3 . . ? 
N74 C73 H01H 111.3 . . ? 
C72 C73 H01H 111.3 . . ? 
H01G C73 H01H 109.2 . . ? 
C82 C87 H01I 109.5 . . ? 
C82 C87 H01J 109.5 . . ? 
H01I C87 H01J 109.5 . . ? 
C82 C87 H01K 109.5 . . ? 
H01I C87 H01K 109.5 . . ? 
H01J C87 H01K 109.5 . . ? 
C16 C15 C14 120.1(8) . . ? 
C16 C15 H014 119.9 . . ? 
C14 C15 H014 119.9 . . ? 
C24 C23 C22 121.0(8) . . ? 
C24 C23 H015 119.5 . . ? 
C22 C23 H015 119.5 . . ? 
C13 C14 C15 118.7(8) . . ? 
C13 C14 C17 121.7(9) . . ? 
C15 C14 C17 119.5(9) . . ? 
N8 C7 C6 105.0(6) . . ? 
N8 C7 H01L 110.7 . . ? 
C6 C7 H01L 110.7 . . ? 
N8 C7 H01M 110.7 . . ? 
C6 C7 H01M 110.7 . . ? 
H01L C7 H01M 108.8 . . ? 
C7 C6 C5 105.9(6) . . ? 
C7 C6 H01N 110.6 . . ? 
C5 C6 H01N 110.6 . . ? 
C7 C6 H01O 110.6 . . ? 
C5 C6 H01O 110.6 . . ? 
H01N C6 H01O 108.7 . . ? 
C26 C25 C24 116.7(8) . . ? 
C26 C25 H019 121.7 . . ? 
C24 C25 H019 121.7 . . ? 
C91 C92 C93 115.6(9) . . ? 
C91 C92 C97 122.5(8) . . ? 
C93 C92 C97 121.8(8) . . ? 
C84 C88 H01P 109.5 . . ? 
C84 C88 H01Q 109.5 . . ? 
H01P C88 H01Q 109.5 . . ? 
C84 C88 H01R 109.5 . . ? 
H01P C88 H01R 109.5 . . ? 
H01Q C88 H01R 109.5 . . ? 
C28 C27 C32 122.0(9) . . ? 
C28 C27 S25 118.7(9) . . ? 
C32 C27 S25 119.3(7) . . ? 
C23 C24 C25 122.3(8) . . ? 
C23 C24 H01S 118.9 . . ? 
C25 C24 H01S 118.9 . . ? 
C96 C95 C94 122.2(10) . . ? 
C96 C95 H01T 118.9 . . ? 
C94 C95 H01T 118.9 . . ? 
C92 C97 H97 109.5 . . ? 
C92 C97 H01V 109.5 . . ? 
H97 C97 H01V 109.5 . . ? 
C92 C97 H01W 109.5 . . ? 
H97 C97 H01W 109.5 . . ? 
H01V C97 H01W 109.5 . . ? 
C94 C93 C92 122.9(8) . . ? 
C94 C93 H110 118.5 . . ? 
C92 C93 H110 118.5 . . ? 
C31 C30 C29 119.6(12) . . ? 
C31 C30 C33 122.3(16) . . ? 
C29 C30 C33 118.1(15) . . ? 
C27 C32 C31 120.5(10) . . ? 
C27 C32 H109 119.8 . . ? 
C31 C32 H109 119.8 . . ? 
C93 C94 C95 117.7(9) . . ? 
C93 C94 C98 119.8(11) . . ? 
C95 C94 C98 122.4(13) . . ? 
C30 C29 C28 118.4(11) . . ? 
C30 C29 H108 120.8 . . ? 
C28 C29 H108 120.8 . . ? 
C27 C28 C29 118.4(11) . . ? 
C27 C28 H107 120.8 . . ? 
C29 C28 H107 120.8 . . ? 
C14 C17 H106 109.5 . . ? 
C14 C17 H102 109.5 . . ? 
H106 C17 H102 109.5 . . ? 
C14 C17 H113 109.5 . . ? 
H106 C17 H113 109.5 . . ? 
H102 C17 H113 109.5 . . ? 
C30 C31 C32 121.2(13) . . ? 
C30 C31 H105 119.4 . . ? 
C32 C31 H105 119.4 . . ? 
C30 C33 H104 109.5 . . ? 
C30 C33 H101 109.5 . . ? 
H104 C33 H101 109.5 . . ? 
C30 C33 H112 109.5 . . ? 
H104 C33 H112 109.5 . . ? 
H101 C33 H112 109.5 . . ? 
C94 C98 H103 109.5 . . ? 
C94 C98 H100 109.5 . . ? 
H103 C98 H100 109.5 . . ? 
C94 C98 H111 109.5 . . ? 
H103 C98 H111 109.5 . . ? 
H100 C98 H111 109.5 . . ? 
 
_diffrn_measured_fraction_theta_max    0.965 
_diffrn_reflns_theta_full              24.14 
_diffrn_measured_fraction_theta_full   0.965 
_refine_diff_density_max    0.487 
_refine_diff_density_min   -0.902 
_refine_diff_density_rms    0.090 
