data_Compound_13h' 

#Data_vs04_dicoordination

_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 
 'C43 H51 Cl4 N3 O3 Ru S' 
_chemical_formula_weight          932.80 
 
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' 
 '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' 
 
_symmetry_cell_setting            monoclinic 
_space_group_name_H-M_alt               'P 1 21/n 1'
_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                    13.3662(8) 
_cell_length_b                    19.3514(12) 
_cell_length_c                    18.2778(11) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  107.451(2) 
_cell_angle_gamma                 90.00 
_cell_volume                      4510.0(5) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     300(2) 
_cell_measurement_reflns_used     9843 
_cell_measurement_theta_min       2.2406
_cell_measurement_theta_max       24.1926 
 
_exptl_crystal_description        'block' 
_exptl_crystal_colour             ? 
_exptl_crystal_size_max           0.40 
_exptl_crystal_size_mid           0.40 
_exptl_crystal_size_min           0.40 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.374 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1928 
_exptl_absorpt_coefficient_mu     0.671 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.7751 
_exptl_absorpt_correction_T_max   0.7751 
_exptl_absorpt_process_details    ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       300(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   'Bruker SMART X2S '
_diffrn_measurement_method        CCD 
_diffrn_detector_area_resol_mean  ? 
_diffrn_reflns_number             92644 
_diffrn_reflns_av_R_equivalents   0.0499 
_diffrn_reflns_av_sigmaI/netI     0.0277 
_diffrn_reflns_limit_h_min        -16 
_diffrn_reflns_limit_h_max        16 
_diffrn_reflns_limit_k_min        -24 
_diffrn_reflns_limit_k_max        24 
_diffrn_reflns_limit_l_min        -22 
_diffrn_reflns_limit_l_max        22 
_diffrn_reflns_theta_min          1.57 
_diffrn_reflns_theta_max          26.37 
_reflns_number_total              9210 
_reflns_number_gt                 7407 
_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+0.9923P] 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          9210 
_refine_ls_number_parameters      506 
_refine_ls_number_restraints      155 
_refine_ls_R_factor_all           0.0760 
_refine_ls_R_factor_gt            0.0579 
_refine_ls_wR_factor_ref          0.1901 
_refine_ls_wR_factor_gt           0.1743 
_refine_ls_goodness_of_fit_ref    1.354 
_refine_ls_restrained_S_all       1.347 
_refine_ls_shift/su_max           0.016 
_refine_ls_shift/su_mean          0.001 
 
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 0.95531(2) 0.200884(15) 0.627944(17) 0.03182(14) Uani 1 1 d U . . 
Cl2 Cl 0.87007(10) 0.30219(5) 0.64647(7) 0.0486(3) Uani 1 1 d U . . 
Cl3 Cl 1.11925(8) 0.24639(6) 0.70916(7) 0.0523(3) Uani 1 1 d U . . 
S10 S 1.02847(10) 0.04724(6) 0.65163(6) 0.0485(3) Uani 1 1 d U . . 
Cl71 Cl 0.1464(2) 0.69023(19) 0.88177(16) 0.1539(12) Uani 1 1 d U . . 
O11 O 1.0394(2) 0.10955(16) 0.61000(16) 0.0478(7) Uani 1 1 d U . . 
N21 N 0.8563(3) 0.22279(18) 0.46866(19) 0.0395(8) Uani 1 1 d U . . 
N24 N 0.7625(3) 0.14140(17) 0.49740(18) 0.0378(7) Uani 1 1 d U . . 
O12 O 0.9809(3) -0.01205(19) 0.6095(2) 0.0739(11) Uani 1 1 d U . . 
Cl72 Cl 0.0440(3) 0.7387(4) 0.7317(2) 0.264(3) Uani 1 1 d U . . 
N9 N 0.9608(3) 0.07427(18) 0.7083(2) 0.0453(8) Uani 1 1 d U . . 
O60 O 1.0333(3) 0.2088(3) 0.8490(2) 0.0818(14) Uani 1 1 d U . . 
H60 H 1.0637 0.2101 0.8162 0.123 Uiso 1 1 calc R . . 
C20 C 0.8439(3) 0.18407(18) 0.5269(2) 0.0305(8) Uani 1 1 d U . . 
C5 C 0.8722(3) 0.1637(2) 0.7558(2) 0.0389(9) Uani 1 1 d U . . 
C31 C 0.9369(3) 0.2735(2) 0.4755(2) 0.0378(9) Uani 1 1 d U . . 
C41 C 0.7107(3) 0.0964(2) 0.5362(2) 0.0383(9) Uani 1 1 d U . . 
C6 C 0.9223(3) 0.14275(19) 0.6976(2) 0.0342(8) Uani 1 1 d U . . 
H00H H 0.8556 0.1287 0.6609 0.041 Uiso 1 1 calc R . . 
C32 C 0.9100(4) 0.3432(2) 0.4739(3) 0.0440(10) Uani 1 1 d U . . 
C23 C 0.7084(4) 0.1567(3) 0.4149(2) 0.0516(12) Uani 1 1 d U . . 
H00D H 0.6426 0.1806 0.4086 0.062 Uiso 1 1 calc R . . 
H00E H 0.6951 0.1147 0.3845 0.062 Uiso 1 1 calc R . . 
C35 C 1.1157(4) 0.3028(2) 0.4888(3) 0.0523(12) Uani 1 1 d U . . 
H00K H 1.1843 0.2896 0.4936 0.063 Uiso 1 1 calc R . . 
C36 C 1.0382(3) 0.2517(2) 0.4791(2) 0.0414(9) Uani 1 1 d U . . 
C46 C 0.6451(3) 0.1244(2) 0.5749(3) 0.0459(10) Uani 1 1 d U . . 
C33 C 0.9892(4) 0.3912(2) 0.4812(3) 0.0547(12) Uani 1 1 d U . . 
H00N H 0.9723 0.4379 0.4792 0.066 Uiso 1 1 calc R . . 
C42 C 0.7153(3) 0.0256(2) 0.5239(2) 0.0442(10) Uani 1 1 d U . . 
C44 C 0.5933(4) 0.0080(3) 0.5984(3) 0.0571(12) Uani 1 1 d U . . 
C45 C 0.5886(4) 0.0783(3) 0.6059(3) 0.0555(12) Uani 1 1 d U . . 
H00Q H 0.5456 0.0961 0.6330 0.067 Uiso 1 1 calc R . . 
C34 C 1.0921(4) 0.3726(2) 0.4914(3) 0.0567(12) Uani 1 1 d U . . 
C43 C 0.6562(4) -0.0171(3) 0.5565(3) 0.0560(12) Uani 1 1 d U . . 
H00S H 0.6592 -0.0646 0.5498 0.067 Uiso 1 1 calc R . . 
C51 C 0.9470(4) 0.0253(2) 0.7643(3) 0.0543(12) Uani 1 1 d U . . 
C11 C 1.1537(4) 0.0234(2) 0.7102(2) 0.0522(11) Uani 1 1 d U . . 
C22 C 0.7860(4) 0.2022(2) 0.3933(3) 0.0519(12) Uani 1 1 d U . . 
H00F H 0.8236 0.1770 0.3639 0.062 Uiso 1 1 calc R . . 
H00G H 0.7520 0.2420 0.3640 0.062 Uiso 1 1 calc R . . 
C56 C 1.0148(5) 0.0263(3) 0.8373(3) 0.0661(14) Uani 1 1 d U . . 
H00W H 1.0689 0.0585 0.8513 0.079 Uiso 1 1 calc R . . 
C1 C 0.7830(4) 0.1444(3) 0.7658(3) 0.0612(13) Uani 1 1 d U . . 
H00X H 0.7404 0.1099 0.7372 0.073 Uiso 1 1 calc R . . 
C4 C 0.9236(4) 0.2200(3) 0.8140(3) 0.0526(11) Uani 1 1 d U . . 
H00Y H 0.9121 0.2655 0.7892 0.063 Uiso 1 1 calc R . . 
C37 C 0.7997(4) 0.3665(3) 0.4635(4) 0.0642(14) Uani 1 1 d U . . 
H00I H 0.8005 0.4070 0.4940 0.096 Uiso 1 1 calc R . . 
H00J H 0.7616 0.3304 0.4793 0.096 Uiso 1 1 calc R . . 
H00L H 0.7664 0.3771 0.4104 0.096 Uiso 1 1 calc R . . 
C49 C 0.6347(4) 0.2015(3) 0.5837(4) 0.0643(15) Uani 1 1 d U . . 
H01A H 0.5880 0.2104 0.6135 0.096 Uiso 1 1 calc R . . 
H01B H 0.6073 0.2222 0.5339 0.096 Uiso 1 1 calc R . . 
H01C H 0.7024 0.2208 0.6091 0.096 Uiso 1 1 calc R . . 
C3 C 0.8621(5) 0.2146(3) 0.8746(3) 0.0593(13) Uani 1 1 d U . . 
C47 C 0.7751(4) -0.0044(3) 0.4741(3) 0.0623(13) Uani 1 1 d U . . 
H01D H 0.7301 -0.0074 0.4223 0.093 Uiso 1 1 calc R . . 
H01E H 0.7997 -0.0497 0.4923 0.093 Uiso 1 1 calc R . . 
H01F H 0.8339 0.0248 0.4759 0.093 Uiso 1 1 calc R . . 
C2 C 0.7573(5) 0.1841(4) 0.8284(3) 0.0734(16) Uani 1 1 d U . . 
H01G H 0.7295 0.1538 0.8599 0.088 Uiso 1 1 calc R . . 
H01H H 0.7065 0.2202 0.8074 0.088 Uiso 1 1 calc R . . 
C38 C 1.1780(5) 0.4262(3) 0.5046(4) 0.0805(19) Uani 1 1 d U . . 
H01I H 1.1967 0.4327 0.4583 0.121 Uiso 1 1 calc R . . 
H01J H 1.2383 0.4109 0.5448 0.121 Uiso 1 1 calc R . . 
H01K H 1.1536 0.4692 0.5192 0.121 Uiso 1 1 calc R . . 
C12 C 1.2308(4) 0.0724(3) 0.7337(3) 0.0662(14) Uani 1 1 d U . . 
H015 H 1.2157 0.1189 0.7231 0.079 Uiso 1 1 calc R . . 
C14 C 1.3557(5) -0.0176(4) 0.7877(3) 0.0765(17) Uani 1 1 d U . . 
C39 C 1.0663(4) 0.1784(2) 0.4670(3) 0.0555(12) Uani 1 1 d U . . 
H01L H 1.0861 0.1754 0.4207 0.083 Uiso 1 1 calc R . . 
H01M H 1.0069 0.1491 0.4628 0.083 Uiso 1 1 calc R . . 
H01N H 1.1239 0.1638 0.5097 0.083 Uiso 1 1 calc R . . 
C61 C 0.9188(5) 0.1666(3) 0.9398(3) 0.0737(15) Uani 1 1 d U . . 
H01O H 0.8832 0.1667 0.9783 0.111 Uiso 1 1 calc R . . 
H01P H 0.9896 0.1823 0.9619 0.111 Uiso 1 1 calc R . . 
H01Q H 0.9194 0.1206 0.9203 0.111 Uiso 1 1 calc R . . 
C48 C 0.5301(5) -0.0386(4) 0.6332(4) 0.086(2) Uani 1 1 d U . . 
H01R H 0.5745 -0.0573 0.6805 0.130 Uiso 1 1 calc R . . 
H01S H 0.5011 -0.0756 0.5984 0.130 Uiso 1 1 calc R . . 
H01T H 0.4743 -0.0126 0.6431 0.130 Uiso 1 1 calc R . . 
C15 C 1.2769(7) -0.0647(4) 0.7642(4) 0.0902(19) Uani 1 1 d U . . 
H01U H 1.2922 -0.1113 0.7739 0.108 Uiso 1 1 calc R . . 
C52 C 0.8669(6) -0.0225(4) 0.7420(4) 0.095(2) Uani 1 1 d U . . 
H13 H 0.8240 -0.0241 0.6914 0.114 Uiso 1 1 calc R . . 
C16 C 1.1744(5) -0.0456(3) 0.7262(3) 0.0737(16) Uani 1 1 d U . . 
H01W H 1.1212 -0.0784 0.7119 0.088 Uiso 1 1 calc R . . 
C55 C 1.0009(6) -0.0219(4) 0.8899(4) 0.092(2) Uani 1 1 d U . . 
H10 H 1.0482 -0.0234 0.9390 0.110 Uiso 1 1 calc R . . 
C62 C 0.8535(7) 0.2864(4) 0.9078(5) 0.100(2) Uani 1 1 d U . . 
H9 H 0.8109 0.2836 0.9417 0.149 Uiso 1 1 calc R . . 
H3 H 0.8220 0.3179 0.8668 0.149 Uiso 1 1 calc R . . 
H12 H 0.9222 0.3026 0.9358 0.149 Uiso 1 1 calc R . . 
C13 C 1.3310(5) 0.0516(4) 0.7733(4) 0.0821(17) Uani 1 1 d U . . 
H8 H 1.3832 0.0847 0.7906 0.098 Uiso 1 1 calc R . . 
C53 C 0.8509(8) -0.0692(4) 0.7977(5) 0.124(3) Uani 1 1 d U . . 
H7 H 0.7955 -0.1005 0.7848 0.149 Uiso 1 1 calc R . . 
C54 C 0.9181(8) -0.0672(5) 0.8700(5) 0.122(3) Uani 1 1 d U . . 
H6 H 0.9078 -0.0971 0.9069 0.146 Uiso 1 1 calc R . . 
C17 C 1.4665(6) -0.0402(5) 0.8273(4) 0.117(3) Uani 1 1 d U . . 
H5 H 1.5118 -0.0006 0.8374 0.175 Uiso 1 1 calc R . . 
H2 H 1.4890 -0.0719 0.7949 0.175 Uiso 1 1 calc R . . 
H11 H 1.4695 -0.0627 0.8747 0.175 Uiso 1 1 calc R . . 
C71 C 0.1069(9) 0.7952(7) 0.8390(7) 0.223(6) Uani 1 1 d U . . 
H4 H 0.0550 0.8183 0.8577 0.268 Uiso 1 1 calc R . . 
H1 H 0.1664 0.8247 0.8413 0.268 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 1.848(4) . ? 
Ru1 C20 2.021(4) . ? 
Ru1 O11 2.171(3) . ? 
Ru1 Cl2 2.3424(11) . ? 
Ru1 Cl3 2.4145(11) . ? 
S10 O12 1.421(4) . ? 
S10 O11 1.456(3) . ? 
S10 N9 1.651(4) . ? 
S10 C11 1.756(5) . ? 
Cl71 C71 2.184(13) . ? 
N21 C20 1.351(5) . ? 
N21 C31 1.434(5) . ? 
N21 C22 1.471(5) . ? 
N24 C20 1.343(5) . ? 
N24 C41 1.426(5) . ? 
N24 C23 1.494(5) . ? 
Cl72 C71 2.182(15) . ? 
N9 C6 1.414(5) . ? 
N9 C51 1.446(6) . ? 
O60 C4 1.430(7) . ? 
C5 C1 1.313(6) . ? 
C5 C6 1.475(6) . ? 
C5 C4 1.534(6) . ? 
C31 C32 1.394(6) . ? 
C31 C36 1.401(6) . ? 
C41 C46 1.390(6) . ? 
C41 C42 1.394(6) . ? 
C32 C33 1.384(6) . ? 
C32 C37 1.499(7) . ? 
C23 C22 1.501(6) . ? 
C35 C34 1.392(7) . ? 
C35 C36 1.403(6) . ? 
C36 C39 1.502(6) . ? 
C46 C45 1.395(7) . ? 
C46 C49 1.512(7) . ? 
C33 C34 1.379(7) . ? 
C42 C43 1.394(6) . ? 
C42 C47 1.495(7) . ? 
C44 C45 1.371(7) . ? 
C44 C43 1.385(8) . ? 
C44 C48 1.501(7) . ? 
C34 C38 1.512(7) . ? 
C51 C56 1.370(7) . ? 
C51 C52 1.381(8) . ? 
C11 C12 1.371(8) . ? 
C11 C16 1.377(7) . ? 
C56 C55 1.392(8) . ? 
C1 C2 1.501(8) . ? 
C4 C3 1.569(7) . ? 
C3 C2 1.521(8) . ? 
C3 C61 1.521(8) . ? 
C3 C62 1.535(8) . ? 
C12 C13 1.378(8) . ? 
C14 C15 1.361(10) . ? 
C14 C13 1.387(9) . ? 
C14 C17 1.506(8) . ? 
C15 C16 1.388(9) . ? 
C52 C53 1.426(9) . ? 
C55 C54 1.373(12) . ? 
C53 C54 1.358(13) . ? 
 
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 C20 105.61(15) . . ? 
C6 Ru1 O11 81.35(14) . . ? 
C20 Ru1 O11 90.20(13) . . ? 
C6 Ru1 Cl2 100.55(12) . . ? 
C20 Ru1 Cl2 90.57(11) . . ? 
O11 Ru1 Cl2 177.67(9) . . ? 
C6 Ru1 Cl3 99.12(12) . . ? 
C20 Ru1 Cl3 154.75(11) . . ? 
O11 Ru1 Cl3 88.53(9) . . ? 
Cl2 Ru1 Cl3 89.83(4) . . ? 
O12 S10 O11 119.0(2) . . ? 
O12 S10 N9 110.8(2) . . ? 
O11 S10 N9 103.00(17) . . ? 
O12 S10 C11 107.9(2) . . ? 
O11 S10 C11 108.0(2) . . ? 
N9 S10 C11 107.6(2) . . ? 
S10 O11 Ru1 117.23(17) . . ? 
C20 N21 C31 125.2(3) . . ? 
C20 N21 C22 113.1(3) . . ? 
C31 N21 C22 121.3(3) . . ? 
C20 N24 C41 129.2(3) . . ? 
C20 N24 C23 111.8(3) . . ? 
C41 N24 C23 117.5(3) . . ? 
C6 N9 C51 126.4(4) . . ? 
C6 N9 S10 117.1(3) . . ? 
C51 N9 S10 116.5(3) . . ? 
N24 C20 N21 107.5(3) . . ? 
N24 C20 Ru1 138.7(3) . . ? 
N21 C20 Ru1 113.6(3) . . ? 
C1 C5 C6 130.6(4) . . ? 
C1 C5 C4 110.0(4) . . ? 
C6 C5 C4 119.3(4) . . ? 
C32 C31 C36 122.0(4) . . ? 
C32 C31 N21 118.6(4) . . ? 
C36 C31 N21 119.3(4) . . ? 
C46 C41 C42 122.0(4) . . ? 
C46 C41 N24 119.3(4) . . ? 
C42 C41 N24 117.9(4) . . ? 
N9 C6 C5 112.5(3) . . ? 
N9 C6 Ru1 120.9(3) . . ? 
C5 C6 Ru1 125.7(3) . . ? 
C33 C32 C31 117.6(4) . . ? 
C33 C32 C37 120.3(4) . . ? 
C31 C32 C37 122.1(4) . . ? 
N24 C23 C22 102.6(3) . . ? 
C34 C35 C36 121.5(5) . . ? 
C31 C36 C35 117.4(4) . . ? 
C31 C36 C39 123.9(4) . . ? 
C35 C36 C39 118.5(4) . . ? 
C41 C46 C45 117.4(4) . . ? 
C41 C46 C49 122.0(4) . . ? 
C45 C46 C49 120.6(5) . . ? 
C34 C33 C32 122.7(4) . . ? 
C43 C42 C41 117.1(4) . . ? 
C43 C42 C47 120.4(4) . . ? 
C41 C42 C47 122.4(4) . . ? 
C45 C44 C43 117.2(4) . . ? 
C45 C44 C48 120.4(5) . . ? 
C43 C44 C48 122.4(5) . . ? 
C44 C45 C46 123.2(5) . . ? 
C33 C34 C35 118.4(4) . . ? 
C33 C34 C38 121.4(5) . . ? 
C35 C34 C38 120.2(5) . . ? 
C44 C43 C42 123.0(5) . . ? 
C56 C51 C52 121.7(5) . . ? 
C56 C51 N9 119.5(5) . . ? 
C52 C51 N9 118.8(5) . . ? 
C12 C11 C16 121.3(5) . . ? 
C12 C11 S10 119.9(4) . . ? 
C16 C11 S10 118.6(5) . . ? 
N21 C22 C23 102.1(3) . . ? 
C51 C56 C55 118.5(6) . . ? 
C5 C1 C2 112.7(5) . . ? 
O60 C4 C5 112.9(4) . . ? 
O60 C4 C3 110.9(4) . . ? 
C5 C4 C3 102.8(4) . . ? 
C2 C3 C61 110.9(5) . . ? 
C2 C3 C62 113.9(6) . . ? 
C61 C3 C62 108.7(5) . . ? 
C2 C3 C4 103.0(4) . . ? 
C61 C3 C4 110.5(5) . . ? 
C62 C3 C4 109.7(5) . . ? 
C1 C2 C3 103.8(4) . . ? 
C11 C12 C13 118.9(5) . . ? 
C15 C14 C13 118.0(6) . . ? 
C15 C14 C17 120.9(7) . . ? 
C13 C14 C17 121.0(8) . . ? 
C14 C15 C16 122.2(6) . . ? 
C51 C52 C53 118.9(7) . . ? 
C11 C16 C15 118.1(7) . . ? 
C54 C55 C56 120.6(7) . . ? 
C12 C13 C14 121.4(7) . . ? 
C54 C53 C52 118.7(8) . . ? 
C53 C54 C55 121.5(6) . . ? 
Cl72 C71 Cl71 80.9(6) . . ? 
 
_diffrn_measured_fraction_theta_max    1.000 
_diffrn_reflns_theta_full              26.37 
_diffrn_measured_fraction_theta_full   1.000 
_refine_diff_density_max    2.140 
_refine_diff_density_min   -0.964 
_refine_diff_density_rms    0.194 

                                                 
