Supplementary Material (ESI) for Journal of Materials Chemistry
This journal is © The Royal Society of Chemistry 2001

data_shelxl

_database_code_CSD	157031


_journal_coden_Cambridge      1145

_publ_requested_journal       'Journal of Materials Chemistry'

loop_
_publ_author_name
'MacLean, Brain J.'
'Pickup, P.'


_publ_contact_author_name     	'Prof P Pickup'  
_publ_contact_author_address 
;
Prof P Pickup
Department of Chemistry
Memorial University of Newfoundland
St Johns
NF
A1B 3X7
CANADA
;

_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
'C39 H34 F12 N6 O P2 Ru S4' 
_chemical_formula_weight          1121.97 

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' 
'F'  'F'   0.0171   0.0103 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'P'  'P'   0.1023   0.0942 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'S'  'S'   0.1246   0.1234 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'Ru'  'Ru'  -1.2594   0.8363 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'O'  'O'   0.0106   0.0060 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 

_symmetry_cell_setting            ? 
_symmetry_space_group_name_H-M    ? 

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                    12.4117(19) 
_cell_length_b                    28.470(4) 
_cell_length_c                    12.4864(19) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  98.596(3) 
_cell_angle_gamma                 90.00 
_cell_volume                      4362.7(11) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     193(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 

_exptl_crystal_description        'prism' 
_exptl_crystal_colour             'deep red' 
_exptl_crystal_size_max           0.38 
_exptl_crystal_size_mid           0.21 
_exptl_crystal_size_min           0.09 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.708 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              2256 
_exptl_absorpt_coefficient_mu     0.718 
_exptl_absorpt_correction_type    'SADABS' 
_exptl_absorpt_correction_T_min   0.7722 
_exptl_absorpt_correction_T_max   0.9382 
_exptl_absorpt_process_details    ? 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       193(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        ? 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             10692 
_diffrn_reflns_av_R_equivalents   0.0547 
_diffrn_reflns_av_sigmaI/netI     0.0642 
_diffrn_reflns_limit_h_min        -15 
_diffrn_reflns_limit_h_max        15 
_diffrn_reflns_limit_k_min        -25 
_diffrn_reflns_limit_k_max        35 
_diffrn_reflns_limit_l_min        -15 
_diffrn_reflns_limit_l_max        15 
_diffrn_reflns_theta_min          1.81 
_diffrn_reflns_theta_max          26.47 
_reflns_number_total              4449 
_reflns_number_gt                 3295 
_reflns_threshold_expression      >2sigma(I) 

_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_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^)+(0.1545P)^2^+10.8227P] 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     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          4449 
_refine_ls_number_parameters      297 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.1037 
_refine_ls_R_factor_gt            0.0785 
_refine_ls_wR_factor_ref          0.2301 
_refine_ls_wR_factor_gt           0.2120 
_refine_ls_goodness_of_fit_ref    1.023 
_refine_ls_restrained_S_all       1.023 
_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 0.5000 0.15417(2) 0.2500 0.0287(3) Uani 1 2 d S . . 
S1 S 0.5841(2) 0.00665(6) 0.1518(2) 0.0700(8) Uani 1 1 d . . . 
S2 S 0.8038(7) -0.02511(19) 0.0479(5) 0.233(4) Uani 1 1 d . . . 
P1 P 0.5000 0.14119(9) -0.2500 0.0471(6) Uani 1 2 d S . . 
P2 P 1.0000 0.13466(11) 0.2500 0.0537(7) Uani 1 2 d S . . 
F1 F 0.3693(4) 0.14108(19) -0.2735(5) 0.0740(14) Uani 1 1 d . . . 
F2 F 0.5027(4) 0.10152(15) -0.3402(4) 0.0689(14) Uani 1 1 d . . . 
F3 F 0.5040(5) 0.18123(17) -0.3400(4) 0.0790(15) Uani 1 1 d . . . 
F4 F 1.0000 0.1848(4) 0.2500 0.347(18) Uani 1 2 d S . . 
F5 F 0.9786(6) 0.1354(4) 0.1225(5) 0.135(3) Uani 1 1 d . . . 
F6 F 1.0000 0.0815(4) 0.2500 0.230(10) Uani 1 2 d S . . 
F7 F 1.1224(6) 0.1294(5) 0.2365(7) 0.175(5) Uani 1 1 d . . . 
O1 O 0.0000 0.1765(5) 0.7500 0.105(4) Uani 1 2 d S . . 
N1 N 0.5715(4) 0.09591(17) 0.1776(4) 0.0359(12) Uani 1 1 d . . . 
N3 N 0.5827(4) 0.20704(17) 0.1849(4) 0.0342(11) Uani 1 1 d . . . 
N4 N 0.6338(4) 0.16071(18) 0.3688(5) 0.0398(12) Uani 1 1 d . . . 
C1 C 0.5371(6) 0.0547(2) 0.2111(6) 0.0473(18) Uani 1 1 d . . . 
C2 C 0.6438(5) 0.0891(2) 0.1037(5) 0.0347(14) Uani 1 1 d . . . 
C3 C 0.6617(6) 0.0426(2) 0.0816(6) 0.0496(18) Uani 1 1 d . . . 
C4 C 0.7306(7) 0.0217(3) 0.0102(7) 0.058(2) Uani 1 1 d . . . 
C5 C 0.7315(13) 0.0262(7) -0.0993(9) 0.177(9) Uani 1 1 d . . . 
C6 C 0.8142(12) -0.0032(6) -0.1359(12) 0.113(5) Uani 1 1 d . . . 
C7 C 0.8570(14) -0.0297(5) -0.0671(12) 0.125(6) Uani 1 1 d . . . 
C8 C 0.6960(5) 0.1297(2) 0.0564(6) 0.0406(15) Uani 1 1 d . . . 
C9 C 0.5522(6) 0.2291(2) 0.0907(6) 0.0432(16) Uani 1 1 d . . . 
C10 C 0.6136(7) 0.2654(3) 0.0547(7) 0.055(2) Uani 1 1 d . . . 
C11 C 0.7084(7) 0.2786(3) 0.1172(8) 0.061(2) Uani 1 1 d . . . 
C12 C 0.7417(7) 0.2569(3) 0.2122(8) 0.060(2) Uani 1 1 d . . . 
C13 C 0.6792(5) 0.2208(2) 0.2474(6) 0.0431(16) Uani 1 1 d . . . 
C14 C 0.7077(5) 0.1951(2) 0.3508(6) 0.0438(16) Uani 1 1 d . . . 
C15 C 0.7985(6) 0.2047(3) 0.4252(7) 0.0553(19) Uani 1 1 d . . . 
C16 C 0.8162(7) 0.1815(4) 0.5216(8) 0.069(2) Uani 1 1 d . . . 
C17 C 0.7417(8) 0.1480(4) 0.5426(7) 0.070(2) Uani 1 1 d . . . 
C18 C 0.6521(7) 0.1373(3) 0.4635(7) 0.059(2) Uani 1 1 d . . . 
C19 C 0.0521(18) 0.1093(6) 0.667(2) 0.179(9) Uani 1 1 d . . . 
C20 C 0.0000 0.1326(6) 0.7500 0.090(5) Uani 1 2 d S . . 
H1 H 0.6832 0.0453 -0.1450 0.222 Uiso 1 1 d . . . 
H2 H 0.8325 -0.0020 -0.2072 0.140 Uiso 1 1 d . . . 
H3 H 0.9152 -0.0504 -0.0763 0.152 Uiso 1 1 d . . . 
H4 H 0.7250 0.1507 0.1126 0.050 Uiso 1 1 d . . . 
H5 H 0.7536 0.1187 0.0204 0.050 Uiso 1 1 d . . . 
H6 H 0.6438 0.1456 0.0060 0.050 Uiso 1 1 d . . . 
H7 H 0.4868 0.2196 0.0462 0.052 Uiso 1 1 d . . . 
H8 H 0.5896 0.2809 -0.0120 0.067 Uiso 1 1 d . . . 
H9 H 0.7509 0.3033 0.0940 0.073 Uiso 1 1 d . . . 
H10 H 0.8076 0.2661 0.2557 0.073 Uiso 1 1 d . . . 
H11 H 0.8488 0.2280 0.4095 0.067 Uiso 1 1 d . . . 
H12 H 0.8787 0.1879 0.5730 0.082 Uiso 1 1 d . . . 
H13 H 0.7506 0.1322 0.6105 0.085 Uiso 1 1 d . . . 
H14 H 0.6037 0.1130 0.4768 0.072 Uiso 1 1 d . . . 
H15 H 0.1002 0.0858 0.6983 0.220 Uiso 1 1 d . . . 
H16 H -0.0034 0.0949 0.6149 0.220 Uiso 1 1 d . . . 
H17 H 0.0901 0.1316 0.6301 0.220 Uiso 1 1 d . . . 

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 
Ru1 0.0329(4) 0.0190(3) 0.0392(4) 0.000 0.0220(3) 0.000 
S1 0.1025(17) 0.0212(9) 0.1060(18) -0.0067(9) 0.0800(15) -0.0015(9) 
S2 0.397(9) 0.152(4) 0.200(5) 0.062(4) 0.207(6) 0.184(5) 
P1 0.0569(15) 0.0297(12) 0.0562(16) 0.000 0.0133(13) 0.000 
P2 0.0585(16) 0.0509(16) 0.0571(17) 0.000 0.0266(14) 0.000 
F1 0.058(3) 0.078(3) 0.087(4) -0.014(3) 0.014(3) 0.019(2) 
F2 0.075(3) 0.045(3) 0.089(4) -0.019(2) 0.022(3) 0.010(2) 
F3 0.120(4) 0.045(3) 0.070(3) 0.016(2) 0.010(3) 0.000(3) 
F4 0.83(6) 0.047(7) 0.225(18) 0.000 0.28(3) 0.000 
F5 0.115(5) 0.233(9) 0.062(4) 0.017(5) 0.026(4) 0.023(6) 
F6 0.42(3) 0.078(8) 0.250(18) 0.000 0.24(2) 0.000 
F7 0.083(5) 0.343(15) 0.108(6) -0.024(8) 0.042(5) -0.016(7) 
O1 0.119(9) 0.103(9) 0.099(8) 0.000 0.036(7) 0.000 
N1 0.042(3) 0.025(2) 0.047(3) -0.002(2) 0.028(2) 0.001(2) 
N3 0.042(3) 0.024(2) 0.043(3) -0.002(2) 0.027(2) 0.001(2) 
N4 0.040(3) 0.035(3) 0.046(3) -0.005(2) 0.013(2) 0.003(2) 
C1 0.061(4) 0.020(3) 0.073(5) -0.007(3) 0.049(4) -0.004(3) 
C2 0.043(3) 0.024(3) 0.043(4) 0.000(2) 0.026(3) -0.002(2) 
C3 0.064(4) 0.026(3) 0.069(5) -0.008(3) 0.044(4) 0.000(3) 
C4 0.068(5) 0.032(4) 0.085(6) -0.005(4) 0.052(4) 0.006(3) 
C5 0.167(13) 0.32(2) 0.054(6) 0.008(10) 0.052(7) 0.181(15) 
C6 0.110(10) 0.149(13) 0.096(9) -0.034(9) 0.069(8) 0.016(9) 
C7 0.169(13) 0.121(11) 0.104(10) 0.023(8) 0.086(10) 0.085(10) 
C8 0.049(4) 0.029(3) 0.051(4) -0.002(3) 0.033(3) -0.001(3) 
C9 0.056(4) 0.028(3) 0.053(4) 0.008(3) 0.030(3) 0.007(3) 
C10 0.076(5) 0.042(4) 0.056(5) 0.014(3) 0.039(4) 0.009(4) 
C11 0.069(5) 0.045(4) 0.077(6) 0.004(4) 0.037(4) -0.018(4) 
C12 0.061(5) 0.040(4) 0.084(6) -0.010(4) 0.033(4) -0.018(3) 
C13 0.043(4) 0.031(3) 0.061(4) -0.013(3) 0.028(3) -0.003(3) 
C14 0.044(4) 0.035(3) 0.058(4) -0.011(3) 0.027(3) 0.000(3) 
C15 0.047(4) 0.061(5) 0.061(5) -0.012(4) 0.019(4) -0.004(3) 
C16 0.048(5) 0.082(7) 0.077(6) -0.008(5) 0.012(4) 0.008(4) 
C17 0.069(6) 0.088(7) 0.053(5) 0.011(5) 0.009(4) 0.011(5) 
C18 0.060(5) 0.059(5) 0.060(5) 0.011(4) 0.020(4) 0.004(4) 
C19 0.20(2) 0.095(12) 0.25(3) -0.040(13) 0.074(18) 0.026(12) 
C20 0.086(11) 0.077(11) 0.103(13) 0.000 0.006(9) 0.000 

_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 N3 2.056(5) 2_655 ? 
Ru1 N3 2.056(5) . ? 
Ru1 N4 2.063(6) . ? 
Ru1 N4 2.063(6) 2_655 ? 
Ru1 N1 2.144(5) . ? 
Ru1 N1 2.144(5) 2_655 ? 
S1 C1 1.699(6) . ? 
S1 C3 1.731(7) . ? 
S2 C4 1.641(9) . ? 
S2 C7 1.673(12) . ? 
P1 F2 1.599(5) . ? 
P1 F2 1.599(5) 2_654 ? 
P1 F1 1.605(5) . ? 
P1 F1 1.605(5) 2_654 ? 
P1 F3 1.607(5) 2_654 ? 
P1 F3 1.607(5) . ? 
P2 F4 1.427(12) . ? 
P2 F6 1.514(12) . ? 
P2 F7 1.560(8) 2_755 ? 
P2 F7 1.560(8) . ? 
P2 F5 1.574(7) . ? 
P2 F5 1.574(7) 2_755 ? 
O1 C20 1.25(2) . ? 
N1 C1 1.337(8) . ? 
N1 C2 1.394(7) . ? 
N3 C9 1.338(8) . ? 
N3 C13 1.385(9) . ? 
N4 C18 1.347(10) . ? 
N4 C14 1.384(8) . ? 
C1 C1 1.435(11) 2_655 ? 
C2 C3 1.378(8) . ? 
C2 C8 1.491(8) . ? 
C3 C4 1.452(9) . ? 
C4 C5 1.375(13) . ? 
C5 C6 1.452(14) . ? 
C5 H1 0.937(12) . ? 
C6 C7 1.205(18) . ? 
C6 H2 0.952(12) . ? 
C7 H3 0.953(11) . ? 
C8 H4 0.951(7) . ? 
C8 H5 0.953(6) . ? 
C8 H6 0.947(7) . ? 
C9 C10 1.397(9) . ? 
C9 H7 0.952(8) . ? 
C10 C11 1.364(12) . ? 
C10 H8 0.950(8) . ? 
C11 C12 1.346(13) . ? 
C11 H9 0.949(7) . ? 
C12 C13 1.398(9) . ? 
C12 H10 0.948(9) . ? 
C13 C14 1.480(10) . ? 
C14 C15 1.376(11) . ? 
C15 C16 1.362(13) . ? 
C15 H11 0.951(8) . ? 
C16 C17 1.381(13) . ? 
C16 H12 0.949(9) . ? 
C17 C18 1.406(13) . ? 
C17 H13 0.950(9) . ? 
C18 H14 0.948(8) . ? 
C19 C20 1.46(2) . ? 
C19 H15 0.94(2) . ? 
C19 H16 0.96(2) . ? 
C19 H17 0.95(2) . ? 
C20 C19 1.46(2) 2_556 ? 

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 
N3 Ru1 N3 85.9(3) 2_655 . ? 
N3 Ru1 N4 92.6(2) 2_655 . ? 
N3 Ru1 N4 79.8(2) . . ? 
N3 Ru1 N4 79.8(2) 2_655 2_655 ? 
N3 Ru1 N4 92.6(2) . 2_655 ? 
N4 Ru1 N4 169.6(3) . 2_655 ? 
N3 Ru1 N1 174.5(2) 2_655 . ? 
N3 Ru1 N1 97.90(18) . . ? 
N4 Ru1 N1 91.9(2) . . ? 
N4 Ru1 N1 96.1(2) 2_655 . ? 
N3 Ru1 N1 97.90(18) 2_655 2_655 ? 
N3 Ru1 N1 174.5(2) . 2_655 ? 
N4 Ru1 N1 96.1(2) . 2_655 ? 
N4 Ru1 N1 91.9(2) 2_655 2_655 ? 
N1 Ru1 N1 78.6(3) . 2_655 ? 
C1 S1 C3 89.9(3) . . ? 
C4 S2 C7 95.2(6) . . ? 
F2 P1 F2 90.1(4) . 2_654 ? 
F2 P1 F1 89.8(3) . . ? 
F2 P1 F1 90.0(3) 2_654 . ? 
F2 P1 F1 90.0(3) . 2_654 ? 
F2 P1 F1 89.8(3) 2_654 2_654 ? 
F1 P1 F1 179.8(4) . 2_654 ? 
F2 P1 F3 179.4(3) . 2_654 ? 
F2 P1 F3 90.1(3) 2_654 2_654 ? 
F1 P1 F3 89.6(3) . 2_654 ? 
F1 P1 F3 90.5(3) 2_654 2_654 ? 
F2 P1 F3 90.1(3) . . ? 
F2 P1 F3 179.4(3) 2_654 . ? 
F1 P1 F3 90.5(3) . . ? 
F1 P1 F3 89.6(3) 2_654 . ? 
F3 P1 F3 89.6(4) 2_654 . ? 
F4 P2 F6 180.000(1) . . ? 
F4 P2 F7 95.5(5) . 2_755 ? 
F6 P2 F7 84.5(5) . 2_755 ? 
F4 P2 F7 95.5(5) . . ? 
F6 P2 F7 84.5(5) . . ? 
F7 P2 F7 168.9(11) 2_755 . ? 
F4 P2 F5 89.3(4) . . ? 
F6 P2 F5 90.7(4) . . ? 
F7 P2 F5 95.2(4) 2_755 . ? 
F7 P2 F5 85.0(4) . . ? 
F4 P2 F5 89.3(4) . 2_755 ? 
F6 P2 F5 90.7(4) . 2_755 ? 
F7 P2 F5 85.0(4) 2_755 2_755 ? 
F7 P2 F5 95.2(4) . 2_755 ? 
F5 P2 F5 178.5(8) . 2_755 ? 
C1 N1 C2 110.6(5) . . ? 
C1 N1 Ru1 112.1(4) . . ? 
C2 N1 Ru1 137.3(4) . . ? 
C9 N3 C13 117.9(5) . . ? 
C9 N3 Ru1 126.9(5) . . ? 
C13 N3 Ru1 115.2(4) . . ? 
C18 N4 C14 117.6(6) . . ? 
C18 N4 Ru1 126.8(5) . . ? 
C14 N4 Ru1 115.4(5) . . ? 
N1 C1 C1 118.6(3) . 2_655 ? 
N1 C1 S1 115.1(4) . . ? 
C1 C1 S1 126.3(2) 2_655 . ? 
C3 C2 N1 114.0(5) . . ? 
C3 C2 C8 125.0(5) . . ? 
N1 C2 C8 121.0(5) . . ? 
C2 C3 C4 130.1(6) . . ? 
C2 C3 S1 110.4(5) . . ? 
C4 C3 S1 119.5(5) . . ? 
C5 C4 C3 131.7(8) . . ? 
C5 C4 S2 106.0(7) . . ? 
C3 C4 S2 120.5(6) . . ? 
C4 C5 C6 111.8(11) . . ? 
C4 C5 H1 124.1(8) . . ? 
C6 C5 H1 124.1(11) . . ? 
C7 C6 C5 113.2(12) . . ? 
C7 C6 H2 123.3(14) . . ? 
C5 C6 H2 123.6(16) . . ? 
C6 C7 S2 112.0(9) . . ? 
C6 C7 H3 124.2(13) . . ? 
S2 C7 H3 123.8(13) . . ? 
C2 C8 H4 109.5(6) . . ? 
C2 C8 H5 109.3(5) . . ? 
H4 C8 H5 109.1(7) . . ? 
C2 C8 H6 109.9(6) . . ? 
H4 C8 H6 109.6(6) . . ? 
H5 C8 H6 109.4(6) . . ? 
N3 C9 C10 122.3(7) . . ? 
N3 C9 H7 118.8(6) . . ? 
C10 C9 H7 118.8(7) . . ? 
C11 C10 C9 119.0(7) . . ? 
C11 C10 H8 120.3(8) . . ? 
C9 C10 H8 120.7(9) . . ? 
C12 C11 C10 120.2(7) . . ? 
C12 C11 H9 119.8(9) . . ? 
C10 C11 H9 120.0(9) . . ? 
C11 C12 C13 120.2(8) . . ? 
C11 C12 H10 120.2(8) . . ? 
C13 C12 H10 119.6(9) . . ? 
N3 C13 C12 120.4(7) . . ? 
N3 C13 C14 115.2(5) . . ? 
C12 C13 C14 124.5(7) . . ? 
C15 C14 N4 121.8(7) . . ? 
C15 C14 C13 123.8(6) . . ? 
N4 C14 C13 114.4(6) . . ? 
C16 C15 C14 120.5(8) . . ? 
C16 C15 H11 119.8(8) . . ? 
C14 C15 H11 119.7(8) . . ? 
C15 C16 C17 118.7(8) . . ? 
C15 C16 H12 120.8(10) . . ? 
C17 C16 H12 120.5(10) . . ? 
C16 C17 C18 119.8(8) . . ? 
C16 C17 H13 120.2(10) . . ? 
C18 C17 H13 120.0(10) . . ? 
N4 C18 C17 121.5(8) . . ? 
N4 C18 H14 119.2(8) . . ? 
C17 C18 H14 119.4(8) . . ? 
C20 C19 H15 110(2) . . ? 
C20 C19 H16 108.8(18) . . ? 
H15 C19 H16 109.0(16) . . ? 
C20 C19 H17 110.0(14) . . ? 
H15 C19 H17 110(2) . . ? 
H16 C19 H17 109(2) . . ? 
O1 C20 C19 117.0(10) . . ? 
O1 C20 C19 117.0(10) . 2_556 ? 
C19 C20 C19 126(2) . 2_556 ? 

loop_ 
_geom_torsion_atom_site_label_1 
_geom_torsion_atom_site_label_2 
_geom_torsion_atom_site_label_3 
_geom_torsion_atom_site_label_4 
_geom_torsion 
_geom_torsion_site_symmetry_1 
_geom_torsion_site_symmetry_2 
_geom_torsion_site_symmetry_3 
_geom_torsion_site_symmetry_4 
_geom_torsion_publ_flag 
N3 Ru1 N1 C1 -50(2) 2_655 . . . ? 
N3 Ru1 N1 C1 176.2(5) . . . . ? 
N4 Ru1 N1 C1 96.3(5) . . . . ? 
N4 Ru1 N1 C1 -90.3(5) 2_655 . . . ? 
N1 Ru1 N1 C1 0.5(4) 2_655 . . . ? 
N3 Ru1 N1 C2 129(2) 2_655 . . . ? 
N3 Ru1 N1 C2 -4.5(7) . . . . ? 
N4 Ru1 N1 C2 -84.5(7) . . . . ? 
N4 Ru1 N1 C2 89.0(7) 2_655 . . . ? 
N1 Ru1 N1 C2 179.7(8) 2_655 . . . ? 
N3 Ru1 N3 C9 -86.7(5) 2_655 . . . ? 
N4 Ru1 N3 C9 179.9(5) . . . . ? 
N4 Ru1 N3 C9 -7.2(5) 2_655 . . . ? 
N1 Ru1 N3 C9 89.3(5) . . . . ? 
N1 Ru1 N3 C9 139(2) 2_655 . . . ? 
N3 Ru1 N3 C13 92.6(4) 2_655 . . . ? 
N4 Ru1 N3 C13 -0.8(4) . . . . ? 
N4 Ru1 N3 C13 172.1(4) 2_655 . . . ? 
N1 Ru1 N3 C13 -91.4(4) . . . . ? 
N1 Ru1 N3 C13 -42(2) 2_655 . . . ? 
N3 Ru1 N4 C18 91.3(6) 2_655 . . . ? 
N3 Ru1 N4 C18 176.6(6) . . . . ? 
N4 Ru1 N4 C18 133.5(6) 2_655 . . . ? 
N1 Ru1 N4 C18 -85.7(6) . . . . ? 
N1 Ru1 N4 C18 -7.0(6) 2_655 . . . ? 
N3 Ru1 N4 C14 -84.2(4) 2_655 . . . ? 
N3 Ru1 N4 C14 1.2(4) . . . . ? 
N4 Ru1 N4 C14 -41.9(4) 2_655 . . . ? 
N1 Ru1 N4 C14 98.8(4) . . . . ? 
N1 Ru1 N4 C14 177.6(4) 2_655 . . . ? 
C2 N1 C1 C1 179.2(9) . . . 2_655 ? 
Ru1 N1 C1 C1 -1.4(12) . . . 2_655 ? 
C2 N1 C1 S1 -2.9(9) . . . . ? 
Ru1 N1 C1 S1 176.5(4) . . . . ? 
C3 S1 C1 N1 3.2(7) . . . . ? 
C3 S1 C1 C1 -179.0(11) . . . 2_655 ? 
C1 N1 C2 C3 0.8(9) . . . . ? 
Ru1 N1 C2 C3 -178.4(5) . . . . ? 
C1 N1 C2 C8 -178.4(7) . . . . ? 
Ru1 N1 C2 C8 2.3(11) . . . . ? 
N1 C2 C3 C4 -179.9(8) . . . . ? 
C8 C2 C3 C4 -0.7(14) . . . . ? 
N1 C2 C3 S1 1.5(9) . . . . ? 
C8 C2 C3 S1 -179.3(6) . . . . ? 
C1 S1 C3 C2 -2.6(7) . . . . ? 
C1 S1 C3 C4 178.6(8) . . . . ? 
C2 C3 C4 C5 -59(2) . . . . ? 
S1 C3 C4 C5 119.4(16) . . . . ? 
C2 C3 C4 S2 138.7(9) . . . . ? 
S1 C3 C4 S2 -42.8(11) . . . . ? 
C7 S2 C4 C5 12.8(14) . . . . ? 
C7 S2 C4 C3 179.1(9) . . . . ? 
C3 C4 C5 C6 -177.9(11) . . . . ? 
S2 C4 C5 C6 -13.8(19) . . . . ? 
C4 C5 C6 C7 8(3) . . . . ? 
C5 C6 C7 S2 2(2) . . . . ? 
C4 S2 C7 C6 -9.0(18) . . . . ? 
C13 N3 C9 C10 -0.6(9) . . . . ? 
Ru1 N3 C9 C10 178.7(5) . . . . ? 
N3 C9 C10 C11 0.6(11) . . . . ? 
C9 C10 C11 C12 -0.2(12) . . . . ? 
C10 C11 C12 C13 -0.2(13) . . . . ? 
C9 N3 C13 C12 0.2(9) . . . . ? 
Ru1 N3 C13 C12 -179.2(5) . . . . ? 
C9 N3 C13 C14 179.7(5) . . . . ? 
Ru1 N3 C13 C14 0.4(6) . . . . ? 
C11 C12 C13 N3 0.2(11) . . . . ? 
C11 C12 C13 C14 -179.3(7) . . . . ? 
C18 N4 C14 C15 1.4(9) . . . . ? 
Ru1 N4 C14 C15 177.3(5) . . . . ? 
C18 N4 C14 C13 -177.2(6) . . . . ? 
Ru1 N4 C14 C13 -1.3(6) . . . . ? 
N3 C13 C14 C15 -178.0(6) . . . . ? 
C12 C13 C14 C15 1.5(10) . . . . ? 
N3 C13 C14 N4 0.6(8) . . . . ? 
C12 C13 C14 N4 -179.9(6) . . . . ? 
N4 C14 C15 C16 -2.5(11) . . . . ? 
C13 C14 C15 C16 176.0(7) . . . . ? 
C14 C15 C16 C17 0.5(13) . . . . ? 
C15 C16 C17 C18 2.3(14) . . . . ? 
C14 N4 C18 C17 1.4(11) . . . . ? 
Ru1 N4 C18 C17 -173.9(6) . . . . ? 
C16 C17 C18 N4 -3.3(14) . . . . ? 

_diffrn_measured_fraction_theta_max    0.983 
_diffrn_reflns_theta_full              26.47 
_diffrn_measured_fraction_theta_full   0.983 
_refine_diff_density_max    1.952 
_refine_diff_density_min   -1.062 
_refine_diff_density_rms    0.157