# Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2000
# CCDC Number: 186/1949
 
data_tisp13 
  
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          [Ti(C(NPh)2(NEt2))Cl2].PhMe 
_chemical_formula_sum 
 'C41 H48 Cl2 N6 Ti' 
_chemical_formula_weight          743.65 
  
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' 
 'Cl'  'Cl'   0.1484   0.1585 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Ti'  'Ti'   0.2776   0.4457 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
  
_symmetry_cell_setting            Monoclinic 
_symmetry_space_group_name_H-M    C2/c 
  
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, y, -z+1/2' 
 'x+1/2, y+1/2, z' 
 '-x+1/2, y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x, -y, z-1/2' 
 '-x+1/2, -y+1/2, -z' 
 'x+1/2, -y+1/2, z-1/2' 
  
_cell_length_a                    9.813(4) 
_cell_length_b                    17.821(7) 
_cell_length_c                    23.802(8) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  94.95(3) 
_cell_angle_gamma                 90.00 
_cell_volume                      4147(3) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     150(2) 
_cell_measurement_reflns_used     48 
_cell_measurement_theta_min       12 
_cell_measurement_theta_max       18 
  
_exptl_crystal_description        needle 
_exptl_crystal_colour             Red 
_exptl_crystal_size_max           0.58 
_exptl_crystal_size_mid           0.16 
_exptl_crystal_size_min           0.12 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.191 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1568 
_exptl_absorpt_coefficient_mu     0.370 
_exptl_absorpt_correction_type    Psi-scans 
_exptl_absorpt_correction_T_min   0.566 
_exptl_absorpt_correction_T_max   0.625 
_exptl_absorpt_process_details    ? 
  
_exptl_special_details 
; 
 ? 
; 
  
_diffrn_ambient_temperature       150(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   ? 
_diffrn_measurement_method        Omega-theta 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          3 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   60 
_diffrn_standards_decay_%         10 
_diffrn_reflns_number             7216 
_diffrn_reflns_av_R_equivalents   0.0639 
_diffrn_reflns_av_sigmaI/netI     0.0845 
_diffrn_reflns_limit_h_min        -11 
_diffrn_reflns_limit_h_max        11 
_diffrn_reflns_limit_k_min        -21 
_diffrn_reflns_limit_k_max        21 
_diffrn_reflns_limit_l_min        -28 
_diffrn_reflns_limit_l_max        0 
_diffrn_reflns_theta_min          2.59 
_diffrn_reflns_theta_max          25.07 
_reflns_number_total              3675 
_reflns_number_gt                 2332 
_reflns_threshold_expression      >2sigma(I) 
  
_computing_data_collection        'Stoe DIF4' 
_computing_cell_refinement        'Stoe DIF4' 
_computing_data_reduction         'Stoe REDU4' 
_computing_structure_solution     SIR92 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     SHELXTL 
_computing_publication_material   ? 
  
_refine_special_details 
; 
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ 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/[\s^2^(Fo^2^)+(0.1361P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      'direct methods' 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geometric 
_refine_ls_hydrogen_treatment     riding 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          3675 
_refine_ls_number_parameters      219 
_refine_ls_number_restraints      11 
_refine_ls_R_factor_all           0.1185 
_refine_ls_R_factor_gt            0.0688 
_refine_ls_wR_factor_ref          0.2242 
_refine_ls_wR_factor_gt           0.1945 
_refine_ls_goodness_of_fit_ref    1.043 
_refine_ls_restrained_S_all       1.045 
_refine_ls_shift/su_max           0.036 
_refine_ls_shift/su_mean          0.002 
  
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_symetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Ti1 Ti 0.5000 0.22480(6) 0.2500 0.0195(3) Uani 1 2 d S . . 
Cl1 Cl 0.35479(12) 0.31249(7) 0.20695(5) 0.0286(4) Uani 1 1 d . . . 
C1 C 0.5506(5) 0.1408(3) 0.1677(2) 0.0236(11) Uani 1 1 d . . . 
N1 N 0.6350(4) 0.1919(2) 0.19334(17) 0.0235(9) Uani 1 1 d . . . 
C11 C 0.7342(5) 0.2312(3) 0.1642(2) 0.0243(11) Uani 1 1 d . . . 
C12 C 0.8631(5) 0.2443(3) 0.1910(2) 0.0307(12) Uani 1 1 d . . . 
H12 H 0.8850 0.2265 0.2284 0.037 Uiso 1 1 calc R . . 
C13 C 0.9614(6) 0.2837(3) 0.1632(3) 0.0394(14) Uani 1 1 d . . . 
H13 H 1.0498 0.2923 0.1816 0.047 Uiso 1 1 calc R . . 
C14 C 0.9300(6) 0.3096(3) 0.1097(3) 0.0432(15) Uani 1 1 d . . . 
H14 H 0.9966 0.3362 0.0909 0.052 Uiso 1 1 calc R . . 
C15 C 0.8025(8) 0.2974(4) 0.0829(3) 0.0529(18) Uani 1 1 d . . . 
H15 H 0.7816 0.3150 0.0455 0.064 Uiso 1 1 calc R . . 
C16 C 0.7025(6) 0.2588(3) 0.1107(2) 0.0377(14) Uani 1 1 d . . . 
H16 H 0.6133 0.2518 0.0926 0.045 Uiso 1 1 calc R . . 
N2 N 0.4334(4) 0.1415(2) 0.19300(17) 0.0238(9) Uani 1 1 d . . . 
C21 C 0.3335(5) 0.0836(3) 0.19275(19) 0.0232(11) Uani 1 1 d . . . 
C22 C 0.3664(5) 0.0084(3) 0.1956(2) 0.0282(11) Uani 1 1 d . . . 
H22 H 0.4594 -0.0068 0.1963 0.034 Uiso 1 1 calc R . . 
C23 C 0.2646(6) -0.0452(3) 0.1975(2) 0.0362(13) Uani 1 1 d . . . 
H23 H 0.2881 -0.0970 0.1992 0.043 Uiso 1 1 calc R . . 
C24 C 0.1281(6) -0.0237(3) 0.1970(3) 0.0392(14) Uani 1 1 d . . . 
H24 H 0.0584 -0.0603 0.1991 0.047 Uiso 1 1 calc R . . 
C25 C 0.0956(6) 0.0520(3) 0.1935(2) 0.0370(13) Uani 1 1 d . . . 
H25 H 0.0027 0.0673 0.1923 0.044 Uiso 1 1 calc R . . 
C26 C 0.1973(5) 0.1052(3) 0.1916(2) 0.0310(12) Uani 1 1 d . . . 
H26 H 0.1739 0.1569 0.1895 0.037 Uiso 1 1 calc R . . 
N3 N 0.5794(4) 0.0969(2) 0.12459(18) 0.0285(10) Uani 1 1 d . . . 
C31 C 0.7208(6) 0.0717(3) 0.1194(2) 0.0359(13) Uani 1 1 d . . . 
H31A H 0.7833 0.1000 0.1465 0.043 Uiso 1 1 calc R . . 
H31B H 0.7460 0.0834 0.0810 0.043 Uiso 1 1 calc R . . 
C32 C 0.7406(7) -0.0106(3) 0.1300(3) 0.0569(19) Uani 1 1 d . . . 
H32A H 0.7108 -0.0232 0.1671 0.085 Uiso 1 1 calc R . . 
H32B H 0.8376 -0.0232 0.1291 0.085 Uiso 1 1 calc R . . 
H32C H 0.6864 -0.0391 0.1008 0.085 Uiso 1 1 calc R . . 
C33 C 0.4706(6) 0.0695(3) 0.0828(2) 0.0305(12) Uani 1 1 d . . . 
H33A H 0.3809 0.0882 0.0930 0.037 Uiso 1 1 calc R . . 
H33B H 0.4683 0.0140 0.0838 0.037 Uiso 1 1 calc R . . 
C34 C 0.4937(7) 0.0954(3) 0.0236(2) 0.0465(16) Uani 1 1 d . . . 
H34A H 0.5038 0.1501 0.0232 0.070 Uiso 1 1 calc R . . 
H34B H 0.4153 0.0808 -0.0024 0.070 Uiso 1 1 calc R . . 
H34C H 0.5770 0.0720 0.0117 0.070 Uiso 1 1 calc R . . 
C41 C 0.933(3) 0.1325(16) 0.4655(12) 0.082(3) Uiso 0.25 1 d PD A 1 
H41A H 1.0225 0.1526 0.4582 0.124 Uiso 0.25 1 d PR A 1 
H41B H 0.8916 0.1074 0.4316 0.124 Uiso 0.25 1 d PR A 1 
H41C H 0.9436 0.0963 0.4966 0.124 Uiso 0.25 1 d PR A 1 
C42 C 0.8410(18) 0.1958(9) 0.4839(6) 0.082(3) Uiso 0.50 1 d PD . 1 
H42A H 0.9050 0.1592 0.4726 0.099 Uiso 0.25 1 d PR . 1 
C43 C 0.8242(19) 0.2059(10) 0.5407(5) 0.082(3) Uiso 0.50 1 d PD B 1 
H43 H 0.8733 0.1754 0.5683 0.099 Uiso 0.50 1 calc PR B 1 
C44 C 0.7352(19) 0.2609(10) 0.5571(5) 0.082(3) Uiso 0.50 1 d PD . 1 
H44 H 0.7259 0.2693 0.5960 0.099 Uiso 0.50 1 calc PR . 1 
C51 C 0.633(4) 0.3353(17) 0.5528(13) 0.082(3) Uiso 0.25 1 d PD C -2 
H51A H 0.5880 0.3151 0.5848 0.124 Uiso 0.25 1 d PR C -2 
H51B H 0.5631 0.3517 0.5233 0.124 Uiso 0.25 1 d PR C -2 
H51C H 0.6902 0.3781 0.5653 0.124 Uiso 0.25 1 d PR C -2 
C52 C 0.712(3) 0.2736(14) 0.5272(8) 0.082(3) Uiso 0.25 1 d PGD C -2 
C53 C 0.787(3) 0.2258(14) 0.5643(6) 0.082(3) Uiso 0.25 1 d PGD C -2 
H53 H 0.7838 0.2317 0.6038 0.099 Uiso 0.25 1 calc PR C -2 
C54 C 0.866(3) 0.1693(13) 0.5435(9) 0.082(3) Uiso 0.25 1 d PG C -2 
H54 H 0.9176 0.1366 0.5688 0.099 Uiso 0.25 1 calc PR C -2 
C55 C 0.871(3) 0.1607(13) 0.4856(10) 0.082(3) Uiso 0.25 1 d PG C -2 
H55 H 0.9253 0.1221 0.4714 0.099 Uiso 0.25 1 calc PR C -2 
C56 C 0.796(3) 0.2085(15) 0.4486(7) 0.082(3) Uiso 0.25 1 d PG C -2 
H56 H 0.7992 0.2025 0.4090 0.099 Uiso 0.25 1 calc PR C -2 
C57 C 0.717(3) 0.2649(15) 0.4694(7) 0.082(3) Uiso 0.25 1 d PGD C -2 
H57 H 0.6654 0.2976 0.4440 0.099 Uiso 0.25 1 calc PR C -2 
  
loop_ 
 _atom_site_aniso_label 
 _atom_site_aniso_U_11 
 _atom_site_aniso_U_22 
 _atom_site_aniso_U_33 
 _atom_site_aniso_U_23 
 _atom_site_aniso_U_13 
 _atom_site_aniso_U_12 
Ti1 0.0198(6) 0.0164(6) 0.0227(7) 0.000 0.0050(5) 0.000 
Cl1 0.0268(7) 0.0229(7) 0.0354(7) 0.0041(5) -0.0009(5) 0.0023(5) 
C1 0.026(3) 0.022(3) 0.024(2) 0.002(2) 0.006(2) 0.000(2) 
N1 0.024(2) 0.023(2) 0.025(2) 0.0005(17) 0.0078(17) -0.0039(17) 
C11 0.024(3) 0.017(2) 0.033(3) 0.000(2) 0.012(2) -0.0008(19) 
C12 0.028(3) 0.027(3) 0.038(3) 0.006(2) 0.007(2) 0.000(2) 
C13 0.024(3) 0.033(3) 0.064(4) -0.002(3) 0.016(3) -0.005(2) 
C14 0.042(3) 0.043(3) 0.048(4) 0.010(3) 0.026(3) -0.009(3) 
C15 0.068(5) 0.054(4) 0.038(3) 0.007(3) 0.015(3) -0.020(3) 
C16 0.037(3) 0.038(3) 0.038(3) 0.000(3) 0.005(3) -0.015(3) 
N2 0.025(2) 0.018(2) 0.029(2) -0.0055(17) 0.0114(17) -0.0069(17) 
C21 0.025(3) 0.023(2) 0.022(2) -0.004(2) 0.006(2) -0.005(2) 
C22 0.024(3) 0.031(3) 0.030(3) 0.003(2) 0.007(2) 0.000(2) 
C23 0.040(3) 0.023(3) 0.046(3) 0.002(2) 0.011(3) -0.004(2) 
C24 0.032(3) 0.037(3) 0.050(4) -0.002(3) 0.011(3) -0.017(2) 
C25 0.023(3) 0.040(3) 0.049(4) 0.004(3) 0.011(2) -0.001(2) 
C26 0.033(3) 0.023(3) 0.039(3) 0.001(2) 0.012(2) -0.003(2) 
N3 0.027(2) 0.025(2) 0.034(2) -0.0074(19) 0.0115(19) -0.0021(18) 
C31 0.032(3) 0.036(3) 0.042(3) -0.006(2) 0.016(2) 0.003(2) 
C32 0.041(4) 0.035(4) 0.093(6) 0.001(4) -0.010(4) 0.005(3) 
C33 0.037(3) 0.027(3) 0.028(3) -0.006(2) 0.007(2) -0.004(2) 
C34 0.070(4) 0.040(4) 0.033(3) -0.006(3) 0.020(3) -0.004(3) 
  
  
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 
Ti1 N1 2.056(4) . ? 
Ti1 N1 2.056(4) 2_655 ? 
Ti1 N2 2.078(4) . ? 
Ti1 N2 2.078(4) 2_655 ? 
Ti1 Cl1 2.2957(15) 2_655 ? 
Ti1 Cl1 2.2957(15) . ? 
Ti1 C1 2.547(5) . ? 
Ti1 C1 2.547(5) 2_655 ? 
C1 N1 1.341(6) . ? 
C1 N3 1.341(6) . ? 
C1 N2 1.343(6) . ? 
N1 C11 1.427(6) . ? 
C11 C16 1.374(8) . ? 
C11 C12 1.387(7) . ? 
C12 C13 1.405(7) . ? 
C13 C14 1.365(9) . ? 
C14 C15 1.371(10) . ? 
C15 C16 1.411(8) . ? 
N2 C21 1.423(6) . ? 
C21 C22 1.379(7) . ? 
C21 C26 1.389(7) . ? 
C22 C23 1.386(7) . ? 
C23 C24 1.392(8) . ? 
C24 C25 1.386(8) . ? 
C25 C26 1.380(7) . ? 
N3 C31 1.474(6) . ? 
N3 C33 1.478(7) . ? 
C31 C32 1.497(8) . ? 
C33 C34 1.520(7) . ? 
C41 C42 1.530(10) . ? 
C42 C43 1.388(9) . ? 
C42 C44 1.407(9) 7_656 ? 
C43 C44 1.391(9) . ? 
C44 C42 1.407(9) 7_656 ? 
C51 C52 1.505(9) . ? 
C52 C53 1.3900 . ? 
C52 C57 1.3900 . ? 
C53 C54 1.3900 . ? 
C54 C55 1.3900 . ? 
C55 C56 1.3900 . ? 
C56 C57 1.3900 . ? 
  
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 
N1 Ti1 N1 146.9(2) . 2_655 ? 
N1 Ti1 N2 63.39(15) . . ? 
N1 Ti1 N2 92.31(16) 2_655 . ? 
N1 Ti1 N2 92.31(16) . 2_655 ? 
N1 Ti1 N2 63.39(15) 2_655 2_655 ? 
N2 Ti1 N2 88.8(2) . 2_655 ? 
N1 Ti1 Cl1 94.39(12) . 2_655 ? 
N1 Ti1 Cl1 108.16(12) 2_655 2_655 ? 
N2 Ti1 Cl1 157.78(11) . 2_655 ? 
N2 Ti1 Cl1 92.69(12) 2_655 2_655 ? 
N1 Ti1 Cl1 108.16(12) . . ? 
N1 Ti1 Cl1 94.39(12) 2_655 . ? 
N2 Ti1 Cl1 92.69(12) . . ? 
N2 Ti1 Cl1 157.78(11) 2_655 . ? 
Cl1 Ti1 Cl1 94.20(8) 2_655 . ? 
N1 Ti1 C1 31.65(15) . . ? 
N1 Ti1 C1 121.07(16) 2_655 . ? 
N2 Ti1 C1 31.74(15) . . ? 
N2 Ti1 C1 90.63(16) 2_655 . ? 
Cl1 Ti1 C1 126.04(11) 2_655 . ? 
Cl1 Ti1 C1 102.21(12) . . ? 
N1 Ti1 C1 121.07(16) . 2_655 ? 
N1 Ti1 C1 31.65(15) 2_655 2_655 ? 
N2 Ti1 C1 90.63(16) . 2_655 ? 
N2 Ti1 C1 31.74(15) 2_655 2_655 ? 
Cl1 Ti1 C1 102.21(12) 2_655 2_655 ? 
Cl1 Ti1 C1 126.04(11) . 2_655 ? 
C1 Ti1 C1 108.0(2) . 2_655 ? 
N1 C1 N3 125.5(4) . . ? 
N1 C1 N2 108.1(4) . . ? 
N3 C1 N2 126.4(4) . . ? 
N1 C1 Ti1 53.6(2) . . ? 
N3 C1 Ti1 179.1(4) . . ? 
N2 C1 Ti1 54.5(2) . . ? 
C1 N1 C11 122.2(4) . . ? 
C1 N1 Ti1 94.8(3) . . ? 
C11 N1 Ti1 133.1(3) . . ? 
C16 C11 C12 119.4(5) . . ? 
C16 C11 N1 121.1(5) . . ? 
C12 C11 N1 119.4(5) . . ? 
C11 C12 C13 120.2(5) . . ? 
C14 C13 C12 120.0(6) . . ? 
C13 C14 C15 120.3(5) . . ? 
C14 C15 C16 120.2(6) . . ? 
C11 C16 C15 119.9(6) . . ? 
C1 N2 C21 127.5(4) . . ? 
C1 N2 Ti1 93.7(3) . . ? 
C21 N2 Ti1 134.3(3) . . ? 
C22 C21 C26 119.4(4) . . ? 
C22 C21 N2 123.1(4) . . ? 
C26 C21 N2 117.5(4) . . ? 
C21 C22 C23 120.4(5) . . ? 
C22 C23 C24 120.3(5) . . ? 
C25 C24 C23 119.0(5) . . ? 
C26 C25 C24 120.4(5) . . ? 
C25 C26 C21 120.4(5) . . ? 
C1 N3 C31 120.3(4) . . ? 
C1 N3 C33 121.3(4) . . ? 
C31 N3 C33 118.3(4) . . ? 
N3 C31 C32 113.2(5) . . ? 
N3 C33 C34 111.5(5) . . ? 
C43 C42 C44 120.2(11) . 7_656 ? 
C43 C42 C41 119.7(14) . . ? 
C44 C42 C41 119.8(16) 7_656 . ? 
C42 C43 C44 119.6(11) . . ? 
C43 C44 C42 120.1(11) . 7_656 ? 
C53 C52 C57 120.0 . . ? 
C53 C52 C51 117.0(10) . . ? 
C57 C52 C51 122.9(10) . . ? 
C52 C53 C54 120.0 . . ? 
C53 C54 C55 120.0 . . ? 
C56 C55 C54 120.0 . . ? 
C57 C56 C55 120.0 . . ? 
C56 C57 C52 120.0 . . ? 
  
_diffrn_measured_fraction_theta_max    0.996 
_diffrn_reflns_theta_full              25.07 
_diffrn_measured_fraction_theta_full   0.996 
_refine_diff_density_max    0.866 
_refine_diff_density_min   -0.765 
_refine_diff_density_rms    0.103 




_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. 
;

data_gwa2pt

# Compound 2



_audit_creation_date        96-06-08
_audit_creation_method      CRYSTALS
#  gwa2pt

_computing_data_collection  'Stoe DIF4'
_computing_cell_refinement  'Stoe DIF4'
_computing_data_reduction   'Stoe REDU4'
_computing_structure_refinement
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_publication_material
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_molecular_graphics
;
 CAMERON (Watkin, Prout & Pearce,  1996)
;
_computing_structure_solution 'SIR92 (Giacovazzo et al, 1992)'
 
_chemical_melting_point                    ?
_diffrn_radiation_monochromator      graphite
_diffrn_measurement_device      'Stoe Stadi-4'
_refine_ls_matrix_type                   full
_refine_ls_weighting_scheme
;
 Chebychev polynomial (Carruthers & Watkin, 1979)
;
_atom_sites_solution_primary   Direct_Methods
_atom_sites_solution_hydrogens       Geometric
_refine_ls_hydrogen_treatment
;
 H atoms placed geometrically after each cycle
;
#****************************************************************************
_chemical_name_systematic
;
 # IUPAC name, in full
 ?
;
_cell_length_a 6.455(5)
_cell_angle_alpha 76.11(5)
_cell_length_b 10.971(8)
_cell_angle_beta  77.68(4)
_cell_length_c 11.591(8)
_cell_angle_gamma 86.81(6)
_cell_volume   778.49
_symmetry_cell_setting 'Triclinic '
_symmetry_space_group_name_H-M 'P -1 '
loop_
 _symmetry_equiv_pos_as_xyz
 'x,y,z'
 '-x,-y,-z'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
 'C   '    0.0020    0.0020    2.3100   20.8439
    1.0200   10.2075    1.5886    0.5687    0.8650   51.6512    0.2156
'International_Tables_Vol_IV_Table_2.2B'
 'H   '    0.0000    0.0000    0.4930   10.5109
    0.3229   26.1257    0.1402    3.1424    0.0408   57.7997    0.0030
'International_Tables_Vol_IV_Table_2.2B'
 'N   '    0.0040    0.0030   12.2126    0.0057
    3.1322    9.8933    2.0125   28.9975    1.1663    0.5826  -11.5290
'International_Tables_Vol_IV_Table_2.2B'
 'Pt  '   -2.3520    8.3880   27.0059    1.5129
   17.7639    8.8117   15.7131    0.4246    5.7837   38.6103   11.6883
'International_Tables_Vol_IV_Table_2.2B'
_chemical_formula_sum
' C19 H16 Pt0.50 N3 '
_chemical_formula_moiety
' C19 H16 Pt0.50 N3 '
_chemical_compound_source
;
?
;
_chemical_formula_weight   383.90
_cell_measurement_reflns_used        34
_cell_measurement_theta_min        13
_cell_measurement_theta_max        16
_cell_measurement_temperature        0
_cell_formula_units_Z     1
_exptl_crystal_description 'lath '
_exptl_crystal_colour ' Colourless '
_exptl_crystal_size_min 0.09
_exptl_crystal_size_mid 0.12
_exptl_crystal_size_max 0.43
_exptl_crystal_density_diffrn 1.64
_exptl_crystal_density_meas ?
_exptl_crystal_F_000 377.64
_exptl_absorpt_coefficient_mu 4.59
_exptl_absorpt_correction_type DIFABS
_exptl_absorpt_process_details 'refined from delta-F'
_exptl_absorpt_correction_T_min 0.70
_exptl_absorpt_correction_T_max 1.00
_diffrn_standards_interval_time 60
_diffrn_standards_interval_count ?
_diffrn_standards_number 3
_diffrn_standards_decay_% 0.00
_diffrn_ambient_temperature          150
_diffrn_reflns_number 0
_reflns_number_total 2745
_diffrn_reflns_av_R_equivalents 0.06
_reflns_number_observed 2677
_diffrn_reflns_theta_min 2.5
_diffrn_reflns_theta_max 25
_diffrn_reflns_limit_h_min -7
_diffrn_reflns_limit_h_max 7
_diffrn_reflns_limit_k_min -12
_diffrn_reflns_limit_k_max 13
_diffrn_reflns_limit_l_min 0
_diffrn_reflns_limit_l_max 13
_reflns_limit_h_min -7
_reflns_limit_h_max 7
_reflns_limit_k_min -12
_reflns_limit_k_max 13
_reflns_limit_l_min 0
_reflns_limit_l_max 13
_reflns_observed_criterion  >2.00\s(I)
_refine_diff_density_min -2.64
_refine_diff_density_max 1.49
_refine_ls_number_reflns 2677
_refine_ls_number_parameters 209
_refine_ls_R_factor_obs 0.0388
_refine_ls_wR_factor_obs 0.0394
_refine_ls_goodness_of_fit_obs 0.9389
_refine_ls_shift/esd_max 0.029836
_refine_ls_structure_factor_coef F
_diffrn_radiation_type       'Mo K\a'
_diffrn_radiation_wavelength      0.71073
_diffrn_measurement_method 2\q/\w
 
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_thermal_displace_type
 PT1 0.0000 0.0000 0.0000 0.0160 1.0000 Uani
 C1 0.2888(8) 0.1562(5) -0.0343(5) 0.0161 1.0000 Uani
 N1 0.1771(7) 0.1430(4) -0.1164(4) 0.0175 1.0000 Uani
 C11 0.1865(9) 0.2148(5) -0.2347(5) 0.0189 1.0000 Uani
 C21 -0.004(1) 0.2362(5) -0.2764(6) 0.0237 1.0000 Uani
 C31 -0.004(1) 0.3117(6) -0.3916(6) 0.0279 1.0000 Uani
 C41 0.181(1) 0.3628(6) -0.4667(6) 0.0293 1.0000 Uani
 C51 0.370(1) 0.3381(5) -0.4275(6) 0.0258 1.0000 Uani
 C61 0.3742(9) 0.2635(5) -0.3127(5) 0.0221 1.0000 Uani
 N2 0.2428(8) 0.0612(4) 0.0618(5) 0.0226 1.0000 Uani
 C12 0.2439(9) 0.0736(5) 0.1815(5) 0.0182 1.0000 Uani
 C22 0.433(1) 0.0523(5) 0.2250(6) 0.0245 1.0000 Uani
 C32 0.432(1) 0.0650(6) 0.3421(6) 0.0283 1.0000 Uani
 C42 0.251(1) 0.1005(6) 0.4126(6) 0.0285 1.0000 Uani
 C52 0.067(1) 0.1222(6) 0.3685(6) 0.0313 1.0000 Uani
 C62 0.065(1) 0.1076(6) 0.2532(6) 0.0270 1.0000 Uani
 N3 0.4269(8) 0.2504(4) -0.0432(5) 0.0239 1.0000 Uani
 C13 0.400(1) 0.3798(5) -0.0991(5) 0.0224 1.0000 Uani
 C23 0.200(1) 0.4291(6) -0.1076(6) 0.0284 1.0000 Uani
 C33 0.179(1) 0.5544(6) -0.1647(7) 0.0371 1.0000 Uani
 C43 0.356(1) 0.6298(6) -0.2105(7) 0.0368 1.0000 Uani
 C53 0.552(1) 0.5807(6) -0.1982(6) 0.0309 1.0000 Uani
 C63 0.575(1) 0.4553(5) -0.1446(6) 0.0256 1.0000 Uani
 H3 0.509(9) 0.229(5) 0.018(4) 0.03(2) 1.0000 Uiso
 H211 -0.1389 0.1978 -0.2237 0.0237 1.0000 Uiso
 H311 -0.1400 0.3290 -0.4205 0.0324 1.0000 Uiso
 H411 0.1788 0.4174 -0.5491 0.0293 1.0000 Uiso
 H511 0.5056 0.3740 -0.4823 0.0262 1.0000 Uiso
 H611 0.5124 0.2448 -0.2859 0.0219 1.0000 Uiso
 H221 0.5660 0.0286 0.1731 0.0254 1.0000 Uiso
 H321 0.5639 0.0476 0.3753 0.0320 1.0000 Uiso
 H421 0.2523 0.1110 0.4957 0.0293 1.0000 Uiso
 H521 -0.0649 0.1485 0.4196 0.0312 1.0000 Uiso
 H621 -0.0696 0.1219 0.2223 0.0264 1.0000 Uiso
 H231 0.0712 0.3749 -0.0727 0.0290 1.0000 Uiso
 H331 0.0360 0.5904 -0.1727 0.0381 1.0000 Uiso
 H431 0.3412 0.7197 -0.2527 0.0361 1.0000 Uiso
 H531 0.6797 0.6362 -0.2283 0.0321 1.0000 Uiso
 H631 0.7198 0.4195 -0.1388 0.0258 1.0000 Uiso
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
 PT1 0.0156(2) 0.0163(2) 0.0158(2) -0.0035(1) -0.0029(1) -0.0004(1)
 C1 0.010(3) 0.025(3) 0.019(3) -0.010(2) 0.002(2) -0.000(2)
 N1 0.018(3) 0.023(2) 0.013(2) 0.004(2) 0.002(2) -0.003(2)
 C11 0.020(3) 0.019(3) 0.021(3) -0.009(2) -0.004(2) 0.001(2)
 C21 0.020(3) 0.024(3) 0.027(3) -0.005(2) -0.002(3) 0.004(2)
 C31 0.031(4) 0.033(3) 0.033(4) -0.009(3) -0.017(3) 0.015(3)
 C41 0.042(4) 0.028(3) 0.022(3) -0.002(3) -0.007(3) 0.010(3)
 C51 0.027(3) 0.026(3) 0.024(3) -0.006(2) 0.002(3) -0.003(2)
 C61 0.023(3) 0.020(3) 0.023(3) -0.006(2) -0.003(3) 0.001(2)
 N2 0.032(3) 0.024(2) 0.033(3) -0.016(2) -0.021(3) 0.007(2)
 C12 0.023(3) 0.014(2) 0.018(3) 0.000(2) -0.005(2) -0.002(2)
 C22 0.020(3) 0.022(3) 0.035(3) -0.003(2) -0.009(3) 0.003(2)
 C32 0.031(4) 0.032(3) 0.031(4) -0.001(3) -0.018(3) -0.003(3)
 C42 0.050(4) 0.028(3) 0.018(3) -0.002(2) -0.012(3) -0.001(3)
 C52 0.036(4) 0.033(3) 0.025(3) -0.008(3) -0.001(3) 0.003(3)
 C62 0.019(3) 0.035(3) 0.027(3) -0.004(3) -0.003(3) 0.001(3)
 N3 0.026(3) 0.025(2) 0.027(3) -0.001(2) -0.013(2) -0.003(2)
 C13 0.028(3) 0.021(3) 0.019(3) -0.005(2) -0.001(3) -0.006(2)
 C23 0.023(3) 0.029(3) 0.038(4) -0.013(3) -0.002(3) -0.003(3)
 C33 0.027(4) 0.032(3) 0.062(5) -0.013(3) -0.009(4) 0.007(3)
 C43 0.043(4) 0.022(3) 0.051(5) 0.000(3) -0.012(4) 0.003(3)
 C53 0.035(4) 0.028(3) 0.033(4) -0.006(3) 0.002(3) -0.012(3)
 C63 0.021(3) 0.029(3) 0.027(3) -0.007(3) 0.001(3) -0.006(2)
_refine_ls_extinction_method
    'None'
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_site_symmetry_1
 _geom_bond_atom_site_label_2
 _geom_bond_site_symmetry_2
 _geom_bond_distance
 _geom_bond_publ_flag
PT1 . C1 . 2.506(5)    yes
PT1 . C1 2_555 2.506(5)    yes
PT1 . N1 . 2.028(4)    yes
PT1 . N1 2_555 2.028(4)    yes
PT1 . N2 . 2.061(5)    yes
PT1 . N2 2_555 2.061(5)    yes
C1 . N1 . 1.348(7)    yes
C1 . N2 . 1.323(8)    yes
C1 . N3 . 1.373(7)    yes
N1 . C11 . 1.399(7)    yes
C11 . C21 . 1.401(8)    yes
C11 . C61 . 1.394(8)    yes
C21 . C31 . 1.392(9)    yes
C21 . H211 . 1.001(6)    no
C31 . C41 . 1.38(1)    yes
C31 . H311 . 0.999(6)    no
C41 . C51 . 1.384(9)    yes
C41 . H411 . 1.000(6)    no
C51 . C61 . 1.390(8)    yes
C51 . H511 . 1.001(6)    no
C61 . H611 . 1.001(6)    no
N2 . C12 . 1.427(7)    yes
C12 . C22 . 1.404(8)    yes
C12 . C62 . 1.362(9)    yes
C22 . C32 . 1.396(9)    yes
C22 . H221 . 0.999(6)    no
C32 . C42 . 1.37(1)    yes
C32 . H321 . 0.998(6)    no
C42 . C52 . 1.37(1)    yes
C42 . H421 . 1.000(6)    no
C52 . C62 . 1.386(9)    yes
C52 . H521 . 1.000(7)    no
C62 . H621 . 1.000(6)    no
N3 . C13 . 1.430(7)    yes
N3 . H3 . 0.95(1)    no
C13 . C23 . 1.384(9)    yes
C13 . C63 . 1.375(8)    yes
C23 . C33 . 1.388(9)    yes
C23 . H231 . 1.002(6)    no
C33 . C43 . 1.38(1)    yes
C33 . H331 . 1.000(7)    no
C43 . C53 . 1.37(1)    yes
C43 . H431 . 0.999(6)    no
C53 . C63 . 1.382(9)    yes
C53 . H531 . 1.000(6)    no
C63 . H631 . 1.000(6)    no
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_site_symmetry_1
 _geom_angle_atom_site_label_2
 _geom_angle_site_symmetry_2
 _geom_angle_atom_site_label_3
 _geom_angle_site_symmetry_3
 _geom_angle
 _geom_angle_publ_flag
C1 . PT1 . C1 2_555 180.00    no
C1 . PT1 . N1 . 32.5(2)    no
C1 2_555 PT1 . N1 . 147.5(2)    no
C1 . PT1 . N1 2_555 147.5(2)    no
C1 2_555 PT1 . N1 2_555 32.5(2)    no
N1 . PT1 . N1 2_555 179.99    no
C1 . PT1 . N2 . 31.8(2)    no
C1 2_555 PT1 . N2 . 148.2(2)    no
N1 . PT1 . N2 . 64.0(2)    no
N1 2_555 PT1 . N2 . 116.0(2)    no
C1 . PT1 . N2 2_555 148.2(2)    no
C1 2_555 PT1 . N2 2_555 31.8(2)    no
N1 . PT1 . N2 2_555 116.0(2)    no
N1 2_555 PT1 . N2 2_555 64.0(2)    no
N2 . PT1 . N2 2_555 179.99    no
PT1 . C1 . N1 . 53.9(3)    no
PT1 . C1 . N2 . 55.2(3)    no
N1 . C1 . N2 . 108.4(5)    no
PT1 . C1 . N3 . 172.0(4)    no
N1 . C1 . N3 . 128.0(5)    no
N2 . C1 . N3 . 123.6(5)    no
PT1 . N1 . C1 . 93.7(3)    no
PT1 . N1 . C11 . 137.4(4)    no
C1 . N1 . C11 . 128.8(5)    no
N1 . C11 . C21 . 117.5(5)    no
N1 . C11 . C61 . 123.5(5)    no
C21 . C11 . C61 . 119.1(5)    no
C11 . C21 . C31 . 119.5(6)    no
C11 . C21 . H211 . 120.3(6)    no
C31 . C21 . H211 . 120.2(6)    no
C21 . C31 . C41 . 121.1(6)    no
C21 . C31 . H311 . 119.6(7)    no
C41 . C31 . H311 . 119.3(6)    no
C31 . C41 . C51 . 119.5(6)    no
C31 . C41 . H411 . 120.3(6)    no
C51 . C41 . H411 . 120.2(7)    no
C41 . C51 . C61 . 120.4(6)    no
C41 . C51 . H511 . 119.8(6)    no
C61 . C51 . H511 . 119.8(6)    no
C11 . C61 . C51 . 120.3(5)    no
C11 . C61 . H611 . 120.0(5)    no
C51 . C61 . H611 . 119.8(6)    no
PT1 . N2 . C1 . 93.0(3)    no
PT1 . N2 . C12 . 128.2(4)    no
C1 . N2 . C12 . 122.0(4)    no
N2 . C12 . C22 . 119.5(5)    no
N2 . C12 . C62 . 120.9(5)    no
C22 . C12 . C62 . 119.6(5)    no
C12 . C22 . C32 . 118.9(6)    no
C12 . C22 . H221 . 120.6(6)    no
C32 . C22 . H221 . 120.5(6)    no
C22 . C32 . C42 . 120.6(6)    no
C22 . C32 . H321 . 119.8(7)    no
C42 . C32 . H321 . 119.6(6)    no
C32 . C42 . C52 . 119.9(6)    no
C32 . C42 . H421 . 120.0(6)    no
C52 . C42 . H421 . 120.1(7)    no
C42 . C52 . C62 . 120.0(6)    no
C42 . C52 . H521 . 119.9(6)    no
C62 . C52 . H521 . 120.0(6)    no
C12 . C62 . C52 . 120.9(6)    no
C12 . C62 . H621 . 119.5(6)    no
C52 . C62 . H621 . 119.6(6)    no
C1 . N3 . C13 . 124.9(5)    no
C1 . N3 . H3 . 111.6(37)    no
C13 . N3 . H3 . 119.2(37)    no
N3 . C13 . C23 . 120.8(5)    no
N3 . C13 . C63 . 119.0(6)    no
C23 . C13 . C63 . 120.1(5)    no
C13 . C23 . C33 . 119.4(6)    no
C13 . C23 . H231 . 120.4(6)    no
C33 . C23 . H231 . 120.3(6)    no
C23 . C33 . C43 . 120.4(6)    no
C23 . C33 . H331 . 119.9(7)    no
C43 . C33 . H331 . 119.7(7)    no
C33 . C43 . C53 . 119.6(6)    no
C33 . C43 . H431 . 120.3(7)    no
C53 . C43 . H431 . 120.0(7)    no
C43 . C53 . C63 . 120.5(6)    no
C43 . C53 . H531 . 119.8(6)    no
C63 . C53 . H531 . 119.7(7)    no
C13 . C63 . C53 . 119.9(6)    no
C13 . C63 . H631 . 120.1(6)    no
C53 . C63 . H631 . 120.0(6)    no


 
data_capgwa 

 
_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C62 H60 N9 Ru' 
_chemical_formula_weight          1032.26 
_chemical_melting_point           ? 
_chemical_compound_source         ? 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0181   0.0091 
 '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'   0.0311   0.0180 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Ru'  'Ru'   0.0552   3.2960 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            Orthorhombic
_symmetry_space_group_name_H-M    Pna2(1)
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, z+1/2' 
 '-x+1/2, y+1/2, z+1/2' 
 'x+1/2, -y+1/2, z' 
 
_cell_length_a                    22.248(3) 
_cell_length_b                    20.648(4) 
_cell_length_c                    11.784(2) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      5413.3(16) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     150(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
 
_exptl_crystal_description        needle 
_exptl_crystal_colour             Green
_exptl_crystal_size_max           0.25 
_exptl_crystal_size_mid           0.08 
_exptl_crystal_size_min           0.08 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.267 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              2156 
_exptl_absorpt_coefficient_mu     2.710 
_exptl_absorpt_correction_type    Psi-scans 
_exptl_absorpt_correction_T_min   0.469 
_exptl_absorpt_correction_T_max   0.412 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       150(2) 
_diffrn_radiation_wavelength      1.54184 
_diffrn_radiation_type            CuK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device        ? 
_diffrn_measurement_method        omega-theta 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             5089 
_diffrn_reflns_av_R_equivalents   0.1011 
_diffrn_reflns_av_sigmaI/netI     0.0854 
_diffrn_reflns_limit_h_min        0 
_diffrn_reflns_limit_h_max        25 
_diffrn_reflns_limit_k_min        -23 
_diffrn_reflns_limit_k_max        0 
_diffrn_reflns_limit_l_min        0 
_diffrn_reflns_limit_l_max        13 
_diffrn_reflns_theta_min          2.92 
_diffrn_reflns_theta_max          60.03 
_reflns_number_total              4193 
_reflns_number_observed           3237 
_reflns_observed_criterion        >2sigma(I) 
 
_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
 
_refine_special_details 
; 
 Refinement on F^2^ for ALL reflections except for 26 with very negative F^2^ 
 or flagged by the user for potential systematic errors.  Weighted R-factors 
 wR and all goodnesses of fit S are based on F^2^, conventional R-factors R 
 are based on F, with F set to zero for negative F^2^. The observed criterion 
 of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ 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 w=1/[\s^2^(Fo^2^)+(0.0369P)^2^+10.5681P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     ? 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_abs_structure_details 
 'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    -0.03(2) 
_refine_ls_number_reflns          4167 
_refine_ls_number_parameters      644 
_refine_ls_number_restraints      5 
_refine_ls_R_factor_all           0.0824 
_refine_ls_R_factor_obs           0.0544 
_refine_ls_wR_factor_all          0.1358 
_refine_ls_wR_factor_obs          0.1096 
_refine_ls_goodness_of_fit_all    1.043 
_refine_ls_goodness_of_fit_obs    1.034 
_refine_ls_restrained_S_all       1.098 
_refine_ls_restrained_S_obs       1.035 
_refine_ls_shift/esd_max          0.041 
_refine_ls_shift/esd_mean         0.002 
 
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_thermal_displace_type 
 _atom_site_occupancy 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_group 
Ru Ru 0.65850(3) 0.24295(3) 0.74434(10) 0.0228(2) Uani 1 d . . 
C1 C 0.5716(5) 0.3165(5) 0.7980(9) 0.026(2) Uani 1 d . . 
N11 N 0.6263(4) 0.3366(4) 0.7770(7) 0.029(2) Uani 1 d . . 
N21 N 0.5698(3) 0.2519(4) 0.7931(7) 0.025(2) Uani 1 d . . 
N31 N 0.5214(4) 0.3522(4) 0.8289(8) 0.030(2) Uani 1 d . . 
H31 H 0.5010(4) 0.3373(4) 0.8873(8) 0.035 Uiso 1 calc R . 
C11 C 0.6535(6) 0.3963(5) 0.8069(11) 0.038(3) Uani 1 d . . 
C21 C 0.7052(5) 0.4128(5) 0.7522(15) 0.043(3) Uani 1 d . . 
H21 H 0.7223(5) 0.3842(5) 0.6979(15) 0.051 Uiso 1 calc R . 
C31 C 0.7332(7) 0.4722(7) 0.7760(12) 0.059(4) Uani 1 d . . 
H31 H 0.7676(7) 0.4847(7) 0.7338(12) 0.071 Uiso 1 calc R . 
C41 C 0.7117(7) 0.5121(7) 0.8590(15) 0.065(5) Uani 1 d . . 
H41 H 0.7315(7) 0.5516(7) 0.8761(15) 0.077 Uiso 1 calc R . 
C51 C 0.6620(7) 0.4946(6) 0.9161(12) 0.050(3) Uani 1 d . . 
H51 H 0.6470(7) 0.5225(6) 0.9737(12) 0.060 Uiso 1 calc R . 
C61 C 0.6315(6) 0.4361(6) 0.8933(12) 0.043(3) Uani 1 d . . 
H61 H 0.5969(6) 0.4241(6) 0.9356(12) 0.052 Uiso 1 calc R . 
C71 C 0.5181(5) 0.2139(5) 0.7657(9) 0.028(3) Uani 1 d . . 
C81 C 0.5156(5) 0.1506(5) 0.8116(12) 0.039(3) Uani 1 d . . 
H81 H 0.5464(5) 0.1357(5) 0.8610(12) 0.046 Uiso 1 calc R . 
C91 C 0.4684(6) 0.1113(6) 0.7842(12) 0.048(4) Uani 1 d . . 
H91 H 0.4665(6) 0.0686(6) 0.8140(12) 0.058 Uiso 1 calc R . 
C101 C 0.4233(6) 0.1337(6) 0.7125(11) 0.050(4) Uani 1 d . . 
H101 H 0.3897(6) 0.1067(6) 0.6967(11) 0.060 Uiso 1 calc R . 
C111 C 0.4263(5) 0.1948(6) 0.6639(11) 0.038(3) Uani 1 d . . 
H111 H 0.3964(5) 0.2087(6) 0.6118(11) 0.046 Uiso 1 calc R . 
C121 C 0.4737(4) 0.2352(5) 0.6922(9) 0.027(2) Uani 1 d . . 
H121 H 0.4757(4) 0.2776(5) 0.6612(9) 0.032 Uiso 1 calc R . 
C131 C 0.4986(5) 0.4091(5) 0.7791(9) 0.029(3) Uani 1 d . . 
C141 C 0.5284(6) 0.4400(5) 0.6878(9) 0.031(3) Uani 1 d . . 
H141 H 0.5652(6) 0.4237(5) 0.6586(9) 0.038 Uiso 1 calc R . 
C151 C 0.5020(7) 0.4947(6) 0.6429(12) 0.048(3) Uani 1 d . . 
H151 H 0.5222(7) 0.5160(6) 0.5825(12) 0.057 Uiso 1 calc R . 
C161 C 0.4496(6) 0.5201(6) 0.6788(13) 0.049(4) Uani 1 d . . 
H161 H 0.4327(6) 0.5573(6) 0.6438(13) 0.059 Uiso 1 calc R . 
C171 C 0.4214(6) 0.4898(6) 0.7687(12) 0.049(4) Uani 1 d . . 
H171 H 0.3850(6) 0.5076(6) 0.7970(12) 0.059 Uiso 1 calc R . 
C181 C 0.4444(5) 0.4341(6) 0.8193(12) 0.042(3) Uani 1 d . . 
H181 H 0.4236(5) 0.4135(6) 0.8798(12) 0.050 Uiso 1 calc R . 
C2 C 0.6375(5) 0.1563(6) 0.5977(9) 0.031(3) Uani 1 d . . 
N12 N 0.6264(4) 0.2182(4) 0.5841(8) 0.028(2) Uani 1 d . . 
N22 N 0.6637(4) 0.1466(4) 0.6994(7) 0.024(2) Uani 1 d . . 
N32 N 0.6236(4) 0.1054(4) 0.5242(7) 0.032(2) Uani 1 d . . 
H32 H 0.6068(4) 0.0706(4) 0.5535(7) 0.039 Uiso 1 calc R . 
C12 C 0.5894(5) 0.2503(6) 0.5071(7) 0.026(2) Uani 1 d . . 
C22 C 0.5959(5) 0.3177(6) 0.4985(9) 0.034(3) Uani 1 d . . 
H22 H 0.6265(5) 0.3385(6) 0.5414(9) 0.041 Uiso 1 calc R . 
C32 C 0.5599(5) 0.3542(7) 0.4308(10) 0.042(3) Uani 1 d . . 
H32 H 0.5652(5) 0.3998(7) 0.4268(10) 0.051 Uiso 1 calc R . 
C42 C 0.5149(6) 0.3237(7) 0.3670(11) 0.050(4) Uani 1 d . . 
H42 H 0.4903(6) 0.3487(7) 0.3178(11) 0.060 Uiso 1 calc R . 
C52 C 0.5061(5) 0.2581(6) 0.3750(10) 0.040(3) Uani 1 d . . 
H52 H 0.4752(5) 0.2381(6) 0.3318(10) 0.048 Uiso 1 calc R . 
C62 C 0.5421(4) 0.2204(6) 0.4460(10) 0.030(3) Uani 1 d . . 
H62 H 0.5349(4) 0.1752(6) 0.4533(10) 0.036 Uiso 1 calc R . 
C72 C 0.6957(4) 0.0913(4) 0.7381(13) 0.024(2) Uani 1 d . . 
C82 C 0.6944(5) 0.0793(6) 0.8532(11) 0.036(3) Uani 1 d . . 
H82 H 0.6725(5) 0.1073(6) 0.9020(11) 0.043 Uiso 1 calc R . 
C92 C 0.7246(6) 0.0272(6) 0.8975(11) 0.040(3) Uani 1 d . . 
H92 H 0.7242(6) 0.0195(6) 0.9770(11) 0.048 Uiso 1 calc R . 
C102 C 0.7560(6) -0.0144(7) 0.8257(13) 0.045(4) Uani 1 d . . 
H102 H 0.7754(6) -0.0515(7) 0.8564(13) 0.054 Uiso 1 calc R . 
C112 C 0.7592(6) -0.0026(7) 0.7113(11) 0.038(4) Uani 1 d . . 
H112 H 0.7819(6) -0.0301(7) 0.6628(11) 0.045 Uiso 1 calc R . 
C122 C 0.7279(6) 0.0516(6) 0.6676(11) 0.035(3) Uani 1 d . . 
H122 H 0.7293(6) 0.0605(6) 0.5885(11) 0.042 Uiso 1 calc R . 
C132 C 0.6347(5) 0.1058(6) 0.4063(10) 0.035(3) Uani 1 d . . 
C142 C 0.6058(6) 0.0597(7) 0.3401(11) 0.046(3) Uani 1 d . . 
H142 H 0.5794(6) 0.0295(7) 0.3747(11) 0.055 Uiso 1 calc R . 
C152 C 0.6151(7) 0.0575(7) 0.2243(12) 0.055(4) Uani 1 d . . 
H152 H 0.5961(7) 0.0254(7) 0.1790(12) 0.066 Uiso 1 calc R . 
C162 C 0.6521(8) 0.1019(7) 0.1767(10) 0.061(5) Uani 1 d . . 
H162 H 0.6580(8) 0.1008(7) 0.0969(10) 0.073 Uiso 1 calc R . 
C172 C 0.6815(6) 0.1487(6) 0.2385(15) 0.053(4) Uani 1 d . . 
H172 H 0.7071(6) 0.1795(6) 0.2031(15) 0.063 Uiso 1 calc R . 
C182 C 0.6720(6) 0.1490(6) 0.3560(10) 0.036(3) Uani 1 d . . 
H182 H 0.6922(6) 0.1801(6) 0.4015(10) 0.044 Uiso 1 calc R . 
C3 C 0.7632(5) 0.2517(6) 0.8290(11) 0.029(3) Uani 1 d . . 
N13 N 0.7498(4) 0.2482(5) 0.7188(7) 0.026(3) Uani 1 d . . 
N23 N 0.7127(4) 0.2525(5) 0.8887(7) 0.030(2) Uani 1 d . . 
N33 N 0.8220(4) 0.2558(5) 0.8695(8) 0.028(2) Uani 1 d . . 
H33 H 0.8453(4) 0.2851(5) 0.8380(8) 0.034 Uiso 1 calc R . 
C13 C 0.7879(5) 0.2242(6) 0.6328(9) 0.027(3) Uani 1 d . . 
C23 C 0.8290(5) 0.1752(5) 0.6485(11) 0.034(3) Uani 1 d . . 
H23 H 0.8326(5) 0.1559(5) 0.7214(11) 0.041 Uiso 1 calc R . 
C33 C 0.8649(6) 0.1534(6) 0.5622(12) 0.045(3) Uani 1 d . . 
H33 H 0.8942(6) 0.1208(6) 0.5764(12) 0.054 Uiso 1 calc R . 
C43 C 0.8587(6) 0.1787(7) 0.4544(13) 0.049(4) Uani 1 d . . 
H43 H 0.8832(6) 0.1634(7) 0.3941(13) 0.059 Uiso 1 calc R . 
C53 C 0.8163(6) 0.2266(7) 0.4349(10) 0.047(4) Uani 1 d . . 
H53 H 0.8114(6) 0.2439(7) 0.3608(10) 0.057 Uiso 1 calc R . 
C63 C 0.7805(5) 0.2496(7) 0.5252(9) 0.037(3) Uani 1 d . . 
H63 H 0.7513(5) 0.2824(7) 0.5120(9) 0.045 Uiso 1 calc R . 
C73 C 0.7041(5) 0.2773(5) 1.0002(9) 0.028(2) Uani 1 d . . 
C83 C 0.6450(5) 0.2695(6) 1.0445(10) 0.035(3) Uani 1 d . . 
H83 H 0.6152(5) 0.2477(6) 1.0013(10) 0.042 Uiso 1 calc R . 
C93 C 0.6311(6) 0.2943(6) 1.1529(11) 0.044(3) Uani 1 d . . 
H93 H 0.5913(6) 0.2909(6) 1.1818(11) 0.053 Uiso 1 calc R . 
C103 C 0.6746(6) 0.3229(5) 1.2152(10) 0.043(3) Uani 1 d . . 
H103 H 0.6658(6) 0.3382(5) 1.2894(10) 0.052 Uiso 1 calc R . 
C113 C 0.7314(6) 0.3299(5) 1.1720(9) 0.036(3) Uani 1 d . . 
H113 H 0.7612(6) 0.3503(5) 1.2173(9) 0.043 Uiso 1 calc R . 
C123 C 0.7469(5) 0.3084(6) 1.0647(9) 0.032(3) Uani 1 d . . 
H123 H 0.7864(5) 0.3150(6) 1.0360(9) 0.038 Uiso 1 calc R . 
C133 C 0.8477(5) 0.2176(5) 0.9560(9) 0.028(2) Uani 1 d . . 
C143 C 0.8144(6) 0.1678(6) 1.0053(11) 0.043(3) Uani 1 d . . 
H143 H 0.7743(6) 0.1593(6) 0.9824(11) 0.051 Uiso 1 calc R . 
C153 C 0.8428(6) 0.1304(7) 1.0911(11) 0.049(3) Uani 1 d . . 
H153 H 0.8210(6) 0.0963(7) 1.1262(11) 0.059 Uiso 1 calc R . 
C163 C 0.9005(6) 0.1420(7) 1.1246(11) 0.049(4) Uani 1 d . . 
H163 H 0.9185(6) 0.1162(7) 1.1821(11) 0.059 Uiso 1 calc R . 
C173 C 0.9327(6) 0.1916(7) 1.0740(11) 0.051(4) Uani 1 d . . 
H173 H 0.9729(6) 0.2000(7) 1.0966(11) 0.061 Uiso 1 calc R . 
C183 C 0.9054(5) 0.2299(6) 0.9887(11) 0.036(3) Uani 1 d . . 
H183 H 0.9273(5) 0.2641(6) 0.9542(11) 0.044 Uiso 1 calc R . 
C1S C 0.5590(8) -0.0323(10) 0.9478(14) 0.086(6) Uani 1 d . . 
H1SA H 0.5489(8) -0.0492(10) 1.0231(14) 0.129 Uiso 0.60 calc PR 1 
H1SB H 0.5268(8) -0.0035(10) 0.9217(14) 0.129 Uiso 0.60 calc PR 1 
H1SC H 0.5968(8) -0.0080(10) 0.9521(14) 0.129 Uiso 0.60 calc PR 1 
H1TA H 0.5249(8) -0.0031(10) 0.9608(14) 0.129 Uiso 0.40 calc PR 2 
H1TB H 0.5957(8) -0.0125(10) 0.9779(14) 0.129 Uiso 0.40 calc PR 2 
H1TC H 0.5517(8) -0.0735(10) 0.9865(14) 0.129 Uiso 0.40 calc PR 2 
C2S C 0.5664(21) -0.0917(21) 0.8596(29) 0.122(9) Uiso 0.60 d PD 1 
H2SA H 0.5992(21) -0.1213(21) 0.8830(29) 0.147 Uiso 0.60 calc PR 1 
H2SB H 0.5286(21) -0.1167(21) 0.8522(29) 0.147 Uiso 0.60 calc PR 1 
C3S C 0.5800(18) -0.0607(15) 0.7630(27) 0.122(9) Uiso 0.60 d PD 1 
H3SA H 0.6176(18) -0.0357(15) 0.7727(27) 0.147 Uiso 0.60 calc PR 1 
H3SB H 0.5474(18) -0.0302(15) 0.7428(27) 0.147 Uiso 0.60 calc PR 1 
C2T C 0.5661(30) -0.0440(29) 0.8223(40) 0.122(9) Uiso 0.40 d PD 2 
H2TA H 0.5276(30) -0.0622(29) 0.7953(40) 0.147 Uiso 0.40 calc PR 2 
H2TB H 0.5703(30) -0.0009(29) 0.7863(40) 0.147 Uiso 0.40 calc PR 2 
C3T C 0.6098(20) -0.0815(20) 0.7788(25) 0.122(9) Uiso 0.40 d PD 2 
H3TA H 0.6204(20) -0.1159(20) 0.8337(25) 0.147 Uiso 0.40 calc PR 2 
H3TB H 0.6461(20) -0.0550(20) 0.7646(25) 0.147 Uiso 0.40 calc PR 2 
C4S C 0.5881(11) -0.1123(12) 0.6663(21) 0.115(9) Uani 1 d D . 
H4SA H 0.6148(11) -0.1472(12) 0.6943(21) 0.137 Uiso 0.60 calc PR 1 
H4SB H 0.5485(11) -0.1320(12) 0.6495(21) 0.137 Uiso 0.60 calc PR 1 
H4TA H 0.5973(11) -0.1592(12) 0.6691(21) 0.137 Uiso 0.40 calc PR 2 
H4TB H 0.5438(11) -0.1080(12) 0.6627(21) 0.137 Uiso 0.40 calc PR 2 
C5S C 0.6124(10) -0.0870(11) 0.5642(22) 0.117(8) Uani 1 d D . 
H5SA H 0.6158(10) -0.1218(11) 0.5079(22) 0.176 Uiso 0.60 calc PR 1 
H5SB H 0.6523(10) -0.0688(11) 0.5792(22) 0.176 Uiso 0.60 calc PR 1 
H5SC H 0.5859(10) -0.0530(11) 0.5349(22) 0.176 Uiso 0.60 calc PR 1 
H5TC H 0.5948(10) -0.1097(11) 0.4992(22) 0.176 Uiso 0.40 calc PR 2 
H5TD H 0.6561(10) -0.0931(11) 0.5640(22) 0.176 Uiso 0.40 calc PR 2 
H5TA H 0.6032(10) -0.0407(11) 0.5589(22) 0.176 Uiso 0.40 calc PR 2 
 
loop_ 
 _atom_site_aniso_label 
 _atom_site_aniso_U_11 
 _atom_site_aniso_U_22 
 _atom_site_aniso_U_33 
 _atom_site_aniso_U_23 
 _atom_site_aniso_U_13 
 _atom_site_aniso_U_12 
Ru 0.0217(3) 0.0253(3) 0.0214(3) -0.0008(6) 0.0001(5) 0.0013(3) 
C1 0.025(5) 0.028(5) 0.025(5) 0.011(5) 0.002(5) 0.000(4) 
N11 0.031(5) 0.032(5) 0.023(6) -0.002(4) -0.004(4) 0.001(4) 
N21 0.011(4) 0.025(4) 0.038(5) 0.002(4) 0.001(3) -0.003(4) 
N31 0.037(5) 0.022(4) 0.030(5) 0.001(4) 0.002(5) 0.002(4) 
C11 0.040(7) 0.024(5) 0.051(7) 0.002(5) -0.013(6) -0.010(5) 
C21 0.051(7) 0.037(6) 0.039(7) -0.008(9) 0.012(9) -0.007(5) 
C31 0.054(8) 0.066(9) 0.056(12) 0.004(8) -0.010(8) -0.026(7) 
C41 0.075(11) 0.040(8) 0.079(12) -0.005(8) -0.026(10) -0.025(8) 
C51 0.067(9) 0.029(6) 0.053(8) -0.007(6) -0.011(8) -0.007(7) 
C61 0.038(7) 0.037(7) 0.055(8) -0.025(6) -0.013(6) 0.003(6) 
C71 0.031(5) 0.040(5) 0.015(7) -0.006(5) 0.003(5) -0.005(4) 
C81 0.032(6) 0.029(6) 0.055(8) 0.011(6) -0.001(6) -0.004(5) 
C91 0.040(7) 0.037(6) 0.067(10) 0.013(6) -0.001(7) -0.013(6) 
C101 0.043(8) 0.045(7) 0.060(10) -0.015(6) 0.010(6) -0.015(6) 
C111 0.031(7) 0.041(7) 0.042(7) -0.013(6) 0.003(6) 0.006(5) 
C121 0.024(5) 0.019(5) 0.038(6) -0.003(5) 0.005(5) 0.003(4) 
C131 0.025(5) 0.027(5) 0.034(8) -0.005(5) -0.008(5) 0.002(4) 
C141 0.040(7) 0.025(6) 0.029(6) -0.003(5) -0.008(6) 0.007(5) 
C151 0.063(9) 0.024(6) 0.056(9) 0.011(6) -0.011(8) -0.006(6) 
C161 0.055(9) 0.030(7) 0.062(10) 0.002(7) -0.016(8) 0.019(6) 
C171 0.047(7) 0.043(7) 0.057(11) -0.025(7) -0.021(7) 0.029(6) 
C181 0.032(7) 0.045(7) 0.048(8) -0.015(6) -0.001(6) 0.003(5) 
C2 0.024(6) 0.040(6) 0.028(6) 0.000(5) -0.007(5) 0.001(5) 
N12 0.024(5) 0.032(5) 0.027(5) -0.001(4) -0.001(4) -0.002(4) 
N22 0.027(5) 0.030(5) 0.017(4) 0.001(4) -0.002(4) 0.002(4) 
N32 0.053(6) 0.022(5) 0.022(5) -0.001(4) -0.001(5) -0.010(4) 
C12 0.025(5) 0.041(6) 0.012(4) -0.004(6) 0.007(4) 0.005(5) 
C22 0.036(7) 0.046(7) 0.020(5) 0.012(5) -0.001(5) 0.009(6) 
C32 0.041(7) 0.051(8) 0.034(7) -0.001(6) -0.005(6) 0.019(6) 
C42 0.036(7) 0.086(11) 0.027(7) -0.004(7) -0.008(6) 0.030(7) 
C52 0.026(5) 0.051(8) 0.043(7) -0.005(7) 0.001(5) 0.012(6) 
C62 0.015(5) 0.039(6) 0.037(6) -0.003(5) -0.003(5) 0.006(5) 
C72 0.025(5) 0.021(4) 0.025(6) -0.003(7) 0.003(6) 0.001(4) 
C82 0.032(7) 0.031(6) 0.045(8) -0.003(6) 0.005(6) 0.005(5) 
C92 0.056(8) 0.029(7) 0.036(7) -0.004(6) -0.012(7) 0.007(6) 
C102 0.037(8) 0.035(7) 0.064(10) 0.000(7) -0.009(7) 0.001(6) 
C112 0.038(7) 0.028(7) 0.048(9) -0.001(6) 0.004(6) 0.008(6) 
C122 0.032(7) 0.035(7) 0.037(8) -0.001(6) 0.008(6) -0.011(6) 
C132 0.039(7) 0.040(7) 0.025(6) 0.004(5) -0.004(5) 0.007(5) 
C142 0.059(9) 0.044(8) 0.035(7) -0.001(7) -0.017(7) -0.020(7) 
C152 0.083(11) 0.042(7) 0.041(11) -0.013(7) -0.014(8) 0.012(7) 
C162 0.124(15) 0.047(9) 0.012(7) -0.005(6) -0.006(8) 0.024(10) 
C172 0.073(9) 0.042(6) 0.042(8) 0.014(10) 0.022(10) 0.015(6) 
C182 0.049(8) 0.034(7) 0.025(7) -0.002(5) 0.001(6) -0.001(6) 
C3 0.019(6) 0.032(6) 0.036(7) -0.006(6) 0.005(6) 0.009(5) 
N13 0.027(5) 0.029(5) 0.023(7) -0.004(4) 0.001(4) -0.001(4) 
N23 0.029(5) 0.036(5) 0.024(4) -0.004(5) -0.010(4) 0.009(4) 
N33 0.023(5) 0.031(5) 0.031(5) -0.012(4) 0.000(4) 0.007(4) 
C13 0.025(6) 0.037(6) 0.020(6) 0.008(5) 0.002(5) -0.008(6) 
C23 0.032(7) 0.020(5) 0.050(7) -0.010(5) 0.000(6) -0.004(5) 
C33 0.032(7) 0.038(7) 0.065(10) -0.019(7) 0.000(7) -0.002(5) 
C43 0.038(8) 0.059(9) 0.049(9) -0.020(7) 0.004(7) -0.013(7) 
C53 0.043(7) 0.074(10) 0.025(6) -0.004(6) 0.009(6) -0.019(7) 
C63 0.036(6) 0.046(7) 0.030(6) -0.004(6) 0.002(5) -0.004(6) 
C73 0.037(6) 0.026(5) 0.020(5) -0.004(5) 0.003(5) 0.007(5) 
C83 0.039(7) 0.038(7) 0.028(6) 0.001(5) -0.001(5) -0.003(5) 
C93 0.046(8) 0.054(8) 0.032(7) -0.010(6) 0.017(6) 0.007(6) 
C103 0.064(9) 0.031(6) 0.035(8) -0.013(5) 0.014(6) -0.001(6) 
C113 0.051(8) 0.026(6) 0.030(7) -0.008(5) -0.008(6) 0.007(5) 
C123 0.036(6) 0.034(6) 0.027(6) 0.001(5) 0.000(5) 0.000(5) 
C133 0.026(5) 0.034(6) 0.023(5) -0.005(5) -0.003(5) 0.002(5) 
C143 0.044(8) 0.041(7) 0.042(8) -0.002(6) 0.005(7) -0.001(6) 
C153 0.045(8) 0.058(8) 0.045(8) 0.010(7) -0.003(7) 0.013(7) 
C163 0.053(9) 0.060(9) 0.035(7) -0.011(7) -0.010(7) 0.019(7) 
C173 0.040(8) 0.077(10) 0.037(8) -0.014(7) -0.018(6) 0.014(7) 
C183 0.028(6) 0.037(7) 0.044(7) -0.008(6) 0.007(6) 0.002(5) 
C1S 0.083(13) 0.116(16) 0.059(11) 0.016(11) -0.007(10) -0.015(12) 
C4S 0.113(20) 0.113(20) 0.117(19) -0.045(16) 0.050(16) -0.022(15) 
C5S 0.111(18) 0.090(16) 0.150(24) -0.020(17) -0.011(19) 0.004(14) 
 
 
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 
Ru N13 2.055(9) . ? 
Ru N22 2.061(9) . ? 
Ru N21 2.064(7) . ? 
Ru N12 2.082(9) . ? 
Ru N23 2.095(8) . ? 
Ru N11 2.099(8) . ? 
Ru C2 2.531(11) . ? 
Ru C1 2.538(10) . ? 
Ru C3 2.541(12) . ? 
C1 N11 1.309(13) . ? 
C1 N21 1.335(13) . ? 
C1 N31 1.387(13) . ? 
N11 C11 1.417(13) . ? 
N21 C71 1.430(12) . ? 
N31 C131 1.408(13) . ? 
C11 C21 1.36(2) . ? 
C11 C61 1.40(2) . ? 
C21 C31 1.40(2) . ? 
C31 C41 1.37(2) . ? 
C41 C51 1.34(2) . ? 
C51 C61 1.41(2) . ? 
C71 C121 1.385(15) . ? 
C71 C81 1.415(15) . ? 
C81 C91 1.37(2) . ? 
C91 C101 1.39(2) . ? 
C101 C111 1.39(2) . ? 
C111 C121 1.38(2) . ? 
C131 C181 1.39(2) . ? 
C131 C141 1.42(2) . ? 
C141 C151 1.38(2) . ? 
C151 C161 1.35(2) . ? 
C161 C171 1.38(2) . ? 
C171 C181 1.39(2) . ? 
C2 N12 1.313(14) . ? 
C2 N22 1.347(13) . ? 
C2 N32 1.396(14) . ? 
N12 C12 1.393(14) . ? 
N22 C72 1.422(13) . ? 
N32 C132 1.412(15) . ? 
C12 C22 1.40(2) . ? 
C12 C62 1.418(15) . ? 
C22 C32 1.36(2) . ? 
C32 C42 1.40(2) . ? 
C42 C52 1.37(2) . ? 
C52 C62 1.39(2) . ? 
C72 C122 1.37(2) . ? 
C72 C82 1.38(2) . ? 
C82 C92 1.37(2) . ? 
C92 C102 1.39(2) . ? 
C102 C112 1.37(2) . ? 
C112 C122 1.42(2) . ? 
C132 C182 1.35(2) . ? 
C132 C142 1.39(2) . ? 
C142 C152 1.38(2) . ? 
C152 C162 1.35(2) . ? 
C162 C172 1.37(2) . ? 
C172 C182 1.40(2) . ? 
C3 N23 1.325(14) . ? 
C3 N13 1.33(2) . ? 
C3 N33 1.394(14) . ? 
N13 C13 1.412(14) . ? 
N23 C73 1.422(13) . ? 
N33 C133 1.410(14) . ? 
C13 C23 1.38(2) . ? 
C13 C63 1.38(2) . ? 
C23 C33 1.37(2) . ? 
C33 C43 1.38(2) . ? 
C43 C53 1.38(2) . ? 
C53 C63 1.41(2) . ? 
C73 C123 1.38(2) . ? 
C73 C83 1.42(2) . ? 
C83 C93 1.41(2) . ? 
C93 C103 1.35(2) . ? 
C103 C113 1.37(2) . ? 
C113 C123 1.38(2) . ? 
C133 C183 1.37(2) . ? 
C133 C143 1.39(2) . ? 
C143 C153 1.42(2) . ? 
C153 C163 1.36(2) . ? 
C163 C173 1.38(2) . ? 
C173 C183 1.41(2) . ? 
C1S C2T 1.51(4) . ? 
C1S C2S 1.62(4) . ? 
C2S C3S 1.34(4) . ? 
C3S C4S 1.57(3) . ? 
C2T C3T 1.34(4) . ? 
C3T C4S 1.55(3) . ? 
C4S C5S 1.42(3) . ? 
 
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 
N13 Ru N22 87.6(4) . . ? 
N13 Ru N21 168.7(3) . . ? 
N22 Ru N21 102.2(4) . . ? 
N13 Ru N12 102.6(3) . . ? 
N22 Ru N12 63.3(3) . . ? 
N21 Ru N12 86.9(3) . . ? 
N13 Ru N23 62.9(3) . . ? 
N22 Ru N23 105.5(4) . . ? 
N21 Ru N23 108.4(3) . . ? 
N12 Ru N23 163.1(3) . . ? 
N13 Ru N11 108.4(4) . . ? 
N22 Ru N11 162.9(4) . . ? 
N21 Ru N11 62.6(3) . . ? 
N12 Ru N11 106.0(3) . . ? 
N23 Ru N11 87.8(3) . . ? 
N13 Ru C2 96.9(3) . . ? 
N22 Ru C2 32.1(3) . . ? 
N21 Ru C2 94.4(3) . . ? 
N12 Ru C2 31.2(3) . . ? 
N23 Ru C2 136.6(4) . . ? 
N11 Ru C2 135.6(3) . . ? 
N13 Ru C1 139.3(4) . . ? 
N22 Ru C1 133.1(3) . . ? 
N21 Ru C1 31.6(3) . . ? 
N12 Ru C1 96.4(4) . . ? 
N23 Ru C1 100.4(3) . . ? 
N11 Ru C1 31.0(3) . . ? 
C2 Ru C1 116.9(3) . . ? 
N13 Ru C3 31.6(4) . . ? 
N22 Ru C3 96.8(4) . . ? 
N21 Ru C3 139.6(3) . . ? 
N12 Ru C3 133.5(4) . . ? 
N23 Ru C3 31.4(4) . . ? 
N11 Ru C3 100.1(4) . . ? 
C2 Ru C3 119.2(4) . . ? 
C1 Ru C3 123.9(4) . . ? 
N11 C1 N21 109.7(9) . . ? 
N11 C1 N31 128.9(10) . . ? 
N21 C1 N31 121.2(9) . . ? 
N11 C1 Ru 55.6(5) . . ? 
N21 C1 Ru 54.2(5) . . ? 
N31 C1 Ru 175.4(7) . . ? 
C1 N11 C11 128.8(10) . . ? 
C1 N11 Ru 93.4(6) . . ? 
C11 N11 Ru 134.5(7) . . ? 
C1 N21 C71 125.6(9) . . ? 
C1 N21 Ru 94.2(6) . . ? 
C71 N21 Ru 131.1(7) . . ? 
C1 N31 C131 128.6(9) . . ? 
C21 C11 C61 119.6(11) . . ? 
C21 C11 N11 117.5(11) . . ? 
C61 C11 N11 122.9(11) . . ? 
C11 C21 C31 119.9(13) . . ? 
C41 C31 C21 121.0(14) . . ? 
C51 C41 C31 119.0(13) . . ? 
C41 C51 C61 122.1(13) . . ? 
C11 C61 C51 118.3(13) . . ? 
C121 C71 C81 120.3(10) . . ? 
C121 C71 N21 122.7(10) . . ? 
C81 C71 N21 116.8(10) . . ? 
C91 C81 C71 119.2(11) . . ? 
C81 C91 C101 120.0(12) . . ? 
C111 C101 C91 121.2(12) . . ? 
C121 C111 C101 119.1(12) . . ? 
C111 C121 C71 120.1(10) . . ? 
C181 C131 N31 118.6(11) . . ? 
C181 C131 C141 119.7(11) . . ? 
N31 C131 C141 121.6(10) . . ? 
C151 C141 C131 117.5(12) . . ? 
C161 C151 C141 124.6(14) . . ? 
C151 C161 C171 117.3(12) . . ? 
C161 C171 C181 122.3(12) . . ? 
C171 C181 C131 118.6(13) . . ? 
N12 C2 N22 109.5(10) . . ? 
N12 C2 N32 128.0(10) . . ? 
N22 C2 N32 122.4(10) . . ? 
N12 C2 Ru 55.2(6) . . ? 
N22 C2 Ru 54.4(5) . . ? 
N32 C2 Ru 175.1(8) . . ? 
C2 N12 C12 130.9(10) . . ? 
C2 N12 Ru 93.6(7) . . ? 
C12 N12 Ru 132.6(7) . . ? 
C2 N22 C72 128.3(10) . . ? 
C2 N22 Ru 93.5(7) . . ? 
C72 N22 Ru 136.2(7) . . ? 
C2 N32 C132 124.6(10) . . ? 
N12 C12 C22 117.3(10) . . ? 
N12 C12 C62 124.3(11) . . ? 
C22 C12 C62 118.2(10) . . ? 
C32 C22 C12 122.2(12) . . ? 
C22 C32 C42 119.1(13) . . ? 
C52 C42 C32 120.5(12) . . ? 
C42 C52 C62 120.7(12) . . ? 
C52 C62 C12 119.2(11) . . ? 
C122 C72 C82 120.1(12) . . ? 
C122 C72 N22 123.2(13) . . ? 
C82 C72 N22 116.6(10) . . ? 
C92 C82 C72 120.3(12) . . ? 
C82 C92 C102 119.9(13) . . ? 
C112 C102 C92 120.9(15) . . ? 
C102 C112 C122 118.2(14) . . ? 
C72 C122 C112 120.6(12) . . ? 
C182 C132 C142 119.3(12) . . ? 
C182 C132 N32 122.8(11) . . ? 
C142 C132 N32 117.9(12) . . ? 
C152 C142 C132 120.6(14) . . ? 
C162 C152 C142 118.5(14) . . ? 
C152 C162 C172 123.1(12) . . ? 
C162 C172 C182 117.1(13) . . ? 
C132 C182 C172 121.4(13) . . ? 
N23 C3 N13 109.1(10) . . ? 
N23 C3 N33 127.8(11) . . ? 
N13 C3 N33 123.1(11) . . ? 
N23 C3 Ru 55.4(6) . . ? 
N13 C3 Ru 53.7(6) . . ? 
N33 C3 Ru 176.8(9) . . ? 
C3 N13 C13 125.6(11) . . ? 
C3 N13 Ru 94.7(7) . . ? 
C13 N13 Ru 132.9(7) . . ? 
C3 N23 C73 127.5(10) . . ? 
C3 N23 Ru 93.2(7) . . ? 
C73 N23 Ru 134.9(7) . . ? 
C3 N33 C133 126.4(11) . . ? 
C23 C13 C63 118.8(12) . . ? 
C23 C13 N13 124.1(10) . . ? 
C63 C13 N13 116.9(11) . . ? 
C33 C23 C13 122.0(12) . . ? 
C23 C33 C43 120.0(13) . . ? 
C33 C43 C53 119.5(13) . . ? 
C43 C53 C63 120.0(13) . . ? 
C13 C63 C53 119.7(12) . . ? 
C123 C73 N23 125.8(10) . . ? 
C123 C73 C83 119.2(10) . . ? 
N23 C73 C83 115.0(10) . . ? 
C93 C83 C73 119.7(12) . . ? 
C103 C93 C83 119.5(12) . . ? 
C93 C103 C113 120.3(11) . . ? 
C103 C113 C123 122.4(12) . . ? 
C73 C123 C113 118.8(11) . . ? 
C183 C133 C143 121.3(11) . . ? 
C183 C133 N33 118.8(10) . . ? 
C143 C133 N33 119.9(11) . . ? 
C133 C143 C153 117.5(13) . . ? 
C163 C153 C143 121.9(14) . . ? 
C153 C163 C173 119.4(13) . . ? 
C163 C173 C183 119.9(12) . . ? 
C133 C183 C173 120.0(12) . . ? 
C3S C2S C1S 101.9(31) . . ? 
C2S C3S C4S 108.5(27) . . ? 
C3T C2T C1S 122.9(40) . . ? 
C2T C3T C4S 109.8(29) . . ? 
C5S C4S C3T 117.1(22) . . ? 
C5S C4S C3S 114.1(21) . . ? 
 
_refine_diff_density_max    0.447 
_refine_diff_density_min   -0.486 
_refine_diff_density_rms    0.090 


_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. 
;