# Copyright The Royal Society of Chemistry, 1998
# CCDC Number: 186/1195

 
data_y500
 
_audit_creation_method            SHELXL-97 

_chemical_name_systematic         
;   
   [Ru(bpy)2OCP](ClO4)2.2H2O where bpy= 2,2'-bipyridine;
   OCP=2-(2-chlorophenyl)imidazo[4,5-f]1,10-phenanthroline
;
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C39 H31 Cl3 N8 O10 Ru' 
_chemical_formula_weight          979.14 
 
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' 
 '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
_symmetry_space_group_name_H-M    'P 2(1)/n' 
 
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                    14.283(2) 
_cell_length_b                    16.671(2) 
_cell_length_c                    17.596(2) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  91.020(10) 
_cell_angle_gamma                 90.00 
_cell_volume                      4189.2(9) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     295(2) 
_cell_measurement_reflns_used     28 
_cell_measurement_theta_min       2.83 
_cell_measurement_theta_max       15.87 
 
_exptl_crystal_description        Polyhedral
_exptl_crystal_colour             'red prismatic crystal' 
_exptl_crystal_size_max           0.60 
_exptl_crystal_size_mid           0.44 
_exptl_crystal_size_min           0.34 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.552 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1984 
_exptl_absorpt_coefficient_mu     0.632 
_exptl_absorpt_correction_type    'semi-empirical from psi-scans'
_exptl_absorpt_correction_T_min   0.8444 
_exptl_absorpt_correction_T_max   0.9186 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       295(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        'Siemens P4' 
_diffrn_measurement_method        '\w scans' 
_diffrn_standards_number          3 
_diffrn_standards_interval_count  97 
_diffrn_standards_decay_%         2.1
_diffrn_reflns_number             7159 
_diffrn_reflns_av_R_equivalents   0.0204 
_diffrn_reflns_av_sigmaI/netI     0.0625 
_diffrn_reflns_limit_h_min        0 
_diffrn_reflns_limit_h_max        16 
_diffrn_reflns_limit_k_min        0 
_diffrn_reflns_limit_k_max        20 
_diffrn_reflns_limit_l_min        -20 
_diffrn_reflns_limit_l_max        20 
_diffrn_reflns_theta_min          1.68 
_diffrn_reflns_theta_max          25.98 
_reflns_number_total              6582 
_reflns_number_gt                 4297 
_reflns_threshold_expression      >2sigma(I) 
 
 
_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 w=1/[\s^2^(Fo^2^)+(0.0810P)^2^+0.0000P] 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          6582 
_refine_ls_number_parameters      631 
_refine_ls_number_restraints      215 
_refine_ls_R_factor_all           0.0818 
_refine_ls_R_factor_gt            0.0506 
_refine_ls_wR_factor_ref          0.1400 
_refine_ls_wR_factor_gt           0.1286 
_refine_ls_goodness_of_fit_ref    0.965 
_refine_ls_restrained_S_all       1.031 
_refine_ls_shift/su_max           0.065 
_refine_ls_shift/su_mean          0.019 
 
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_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Ru Ru -0.149375(18) 0.297122(15) -0.290745(15) 0.04317(7) Uani 1 d . . . 
Cl1 Cl 0.24542(9) 0.74258(8) -0.35806(8) 0.1074(5) Uani 1 d . . . 
O9W O 0.13869(17) 0.71999(16) -0.19054(14) 0.0772(9) Uani 1 d . . . 
H9WA H 0.1566 0.7099 -0.1430 0.100 Uiso 1 d R . . 
H9WB H 0.1577 0.7725 -0.2032 0.100 Uiso 1 d R . . 
N1 N -0.01916(19) 0.64643(15) -0.43442(14) 0.0496(8) Uani 1 d . . . 
N2 N 0.06039(18) 0.64888(15) -0.32387(15) 0.0512(8) Uani 1 d . . . 
H2N H 0.0895 0.6733 -0.2776 0.100 Uiso 1 d R . . 
N3 N -0.14236(17) 0.37487(15) -0.38178(14) 0.0426(7) Uani 1 d . . . 
N4 N -0.06071(17) 0.38417(15) -0.24563(13) 0.0430(7) Uani 1 d . . . 
N5 N -0.27448(17) 0.35164(15) -0.26482(14) 0.0464(8) Uani 1 d . . . 
N6 N -0.24373(19) 0.22053(15) -0.34179(14) 0.0490(8) Uani 1 d . . . 
N7 N -0.14942(19) 0.21979(15) -0.19935(15) 0.0514(8) Uani 1 d . . . 
N8 N -0.02980(18) 0.23148(15) -0.31041(14) 0.0479(8) Uani 1 d . . . 
C1 C 0.1557(3) 0.8007(2) -0.3923(2) 0.0717(12) Uani 1 d . . . 
C2 C 0.1762(3) 0.8831(2) -0.4068(2) 0.0887(14) Uani 1 d . . . 
H2A H 0.2366 0.9050 -0.3940 0.100 Uiso 1 d R . . 
C3 C 0.10733(11) 0.92914(19) -0.4387(2) 0.0984(17) Uani 1 d D . . 
H3A H 0.1214 0.9841 -0.4500 0.100 Uiso 1 d R . . 
C4 C 0.02096(14) 0.8998(2) -0.4566(2) 0.1043(18) Uani 1 d D . . 
H4A H -0.0250 0.9340 -0.4804 0.100 Uiso 1 d R . . 
C5 C -0.0022(4) 0.8219(2) -0.4385(2) 0.0845(15) Uani 1 d . . . 
H5A H -0.0641 0.8016 -0.4487 0.100 Uiso 1 d R . . 
C6 C 0.0672(3) 0.7707(2) -0.40651(19) 0.0573(11) Uani 1 d . . . 
C7 C 0.0377(2) 0.68840(19) -0.38914(19) 0.0511(10) Uani 1 d . . . 
C8 C -0.0329(2) 0.57532(18) -0.39489(17) 0.0442(9) Uani 1 d . . . 
C9 C -0.0871(2) 0.50674(18) -0.41911(17) 0.0430(9) Uani 1 d . . . 
C10 C -0.1345(2) 0.49956(19) -0.48845(18) 0.0495(10) Uani 1 d . . . 
H10A H -0.1328 0.5417 -0.5255 0.100 Uiso 1 d R . . 
C11 C -0.1834(2) 0.4299(2) -0.50298(19) 0.0541(10) Uani 1 d . . . 
H11A H -0.2164 0.4232 -0.5506 0.100 Uiso 1 d R . . 
C12 C -0.1857(2) 0.3693(2) -0.44905(18) 0.0522(10) Uani 1 d . . . 
H12A H -0.2201 0.3212 -0.4609 0.100 Uiso 1 d R . . 
C13 C -0.09351(19) 0.44467(18) -0.36637(16) 0.0396(8) Uani 1 d . . . 
C14 C -0.0463(2) 0.44778(18) -0.29255(16) 0.0394(8) Uani 1 d . . . 
C15 C -0.0164(2) 0.38396(19) -0.17912(17) 0.0486(10) Uani 1 d . . . 
H15A H -0.0264 0.3395 -0.1455 0.100 Uiso 1 d R . . 
C16 C 0.0429(2) 0.4453(2) -0.15461(19) 0.0542(10) Uani 1 d . . . 
H16A H 0.0739 0.4423 -0.1058 0.100 Uiso 1 d R . . 
C17 C 0.0567(2) 0.50960(19) -0.20126(17) 0.0483(10) Uani 1 d . . . 
H17A H 0.0976 0.5524 -0.1856 0.100 Uiso 1 d R . . 
C18 C 0.0110(2) 0.51279(18) -0.27219(17) 0.0426(9) Uani 1 d . . . 
C19 C 0.0150(2) 0.57624(18) -0.32621(18) 0.0450(9) Uani 1 d . . . 
C20 C -0.2850(2) 0.4202(2) -0.22534(19) 0.0571(11) Uani 1 d . . . 
H20A H -0.2302 0.4482 -0.2075 0.100 Uiso 1 d R . . 
C21 C -0.3708(3) 0.4503(2) -0.2095(2) 0.0721(13) Uani 1 d . . . 
H21A H -0.3756 0.4993 -0.1813 0.100 Uiso 1 d R . . 
C22 C -0.4503(3) 0.4118(2) -0.2325(2) 0.0781(14) Uani 1 d . . . 
H22A H -0.5112 0.4335 -0.2227 0.100 Uiso 1 d R . . 
C23 C -0.4412(3) 0.3415(3) -0.2725(2) 0.0757(13) Uani 1 d . . . 
H23A H -0.4957 0.3120 -0.2887 0.100 Uiso 1 d R . . 
C24 C -0.3518(2) 0.3121(2) -0.28866(19) 0.0551(10) Uani 1 d . . . 
C25 C -0.3346(2) 0.2372(2) -0.3310(2) 0.0591(11) Uani 1 d . . . 
C26 C -0.4050(3) 0.1869(2) -0.3604(3) 0.0921(16) Uani 1 d . . . 
H26A H -0.4696 0.1991 -0.3519 0.100 Uiso 1 d R . . 
C27 C -0.3805(3) 0.1200(2) -0.4015(3) 0.0912(15) Uani 1 d . . . 
H27A H -0.4282 0.0854 -0.4223 0.100 Uiso 1 d R . . 
C28 C -0.2867(3) 0.1038(2) -0.4120(2) 0.0771(13) Uani 1 d . . . 
H28A H -0.2690 0.0568 -0.4398 0.100 Uiso 1 d R . . 
C29 C -0.2215(3) 0.1542(2) -0.3827(2) 0.0625(11) Uani 1 d . . . 
H29A H -0.1568 0.1424 -0.3915 0.100 Uiso 1 d R . . 
C30 C -0.2144(3) 0.2190(2) -0.14481(19) 0.0607(11) Uani 1 d . . . 
H30A H -0.2604 0.2610 -0.1440 0.100 Uiso 1 d R . . 
C31 C -0.2166(3) 0.1605(3) -0.0907(2) 0.0890(15) Uani 1 d . . . 
H31A H -0.2644 0.1605 -0.0530 0.100 Uiso 1 d R . . 
C32 C -0.1523(4) 0.1018(3) -0.0928(3) 0.1217(19) Uani 1 d . . . 
H32A H -0.1514 0.0604 -0.0548 0.100 Uiso 1 d R . . 
C33 C -0.0823(4) 0.1023(3) -0.1478(3) 0.1050(17) Uani 1 d . . . 
H33A H -0.0369 0.0599 -0.1503 0.100 Uiso 1 d R . . 
C34 C -0.0815(3) 0.1626(2) -0.1999(2) 0.0643(12) Uani 1 d . . . 
C35 C -0.0114(3) 0.1721(2) -0.25937(19) 0.0555(10) Uani 1 d . . . 
C36 C 0.0674(3) 0.1256(2) -0.2642(2) 0.0749(13) Uani 1 d . . . 
H36A H 0.0779 0.0827 -0.2287 0.100 Uiso 1 d R . . 
C37 C 0.1306(3) 0.1402(3) -0.3212(2) 0.0802(14) Uani 1 d . . . 
H37A H 0.1864 0.1086 -0.3250 0.100 Uiso 1 d R . . 
C38 C 0.1120(3) 0.2002(2) -0.3711(2) 0.0747(13) Uani 1 d . . . 
H38A H 0.1548 0.2120 -0.4111 0.100 Uiso 1 d R . . 
C39 C 0.0318(2) 0.2448(2) -0.36473(19) 0.0583(11) Uani 1 d . . . 
H39A H 0.0200 0.2875 -0.4002 0.100 Uiso 1 d R . . 
Cl2 Cl 0.21381(8) 0.93408(7) -0.16538(6) 0.0916(4) Uani 1 d D . . 
O1 O 0.1759(3) 0.8870(3) -0.2241(2) 0.0970(17) Uani 0.60 d PDU A 1 
O2 O 0.2560(5) 0.9976(3) -0.2076(4) 0.203(4) Uani 0.60 d PDU A 1 
O3 O 0.2827(4) 0.8924(4) -0.1288(3) 0.210(3) Uani 0.60 d PDU A 1 
O4 O 0.1409(3) 0.9733(4) -0.1247(3) 0.140(3) Uani 0.60 d PDU A 1 
O1' O 0.2155(6) 0.8930(4) -0.0969(3) 0.131(4) Uani 0.40 d PDU A 2 
O2' O 0.1314(4) 0.9315(8) -0.2089(5) 0.267(7) Uani 0.40 d PDU A 2 
O3' O 0.2667(6) 0.8788(5) -0.2145(5) 0.257(7) Uani 0.40 d PDU A 2 
O4' O 0.2620(5) 1.0044(3) -0.1723(4) 0.120(3) Uani 0.40 d PDU A 2 
Cl3 Cl 0.17993(8) 0.60655(5) -0.00575(5) 0.0715(3) Uani 1 d D B 2 
O5 O 0.2000(3) 0.5571(3) -0.0683(2) 0.1193(19) Uani 0.70 d PDU C 3 
O6 O 0.1543(5) 0.6810(2) -0.0319(3) 0.185(3) Uani 0.70 d PDU D 3 
O7 O 0.2651(3) 0.6090(4) 0.0367(3) 0.173(3) Uani 0.70 d PDU E 3 
O8 O 0.1110(3) 0.5712(3) 0.0358(3) 0.186(2) Uani 0.70 d PDU F 3 
O5' O 0.2031(7) 0.6017(5) 0.0716(3) 0.094(3) Uani 0.30 d PDU G 4 
O6' O 0.1887(9) 0.6825(3) -0.0365(5) 0.148(5) Uani 0.30 d PDU H 4 
O7' O 0.2340(5) 0.5533(4) -0.0486(4) 0.109(4) Uani 0.30 d PDU I 4 
O8' O 0.0852(4) 0.5795(6) -0.0109(5) 0.138(4) Uani 0.30 d PDU J 4 
O10W O -0.5409(8) -0.2722(7) -0.4726(6) 0.282(5) Uani 0.50 d PU . . 
O11W O -0.5416(7) -0.3841(8) -0.5219(6) 0.275(6) Uani 0.50 d PU . . 
H10B H -0.5524 -0.3305 -0.4979 0.100 Uiso 1 d R . . 
H10C H -0.5710 -0.2771 -0.4320 0.100 Uiso 0.50 d PR . . 
H10D H -0.5718 -0.4059 -0.5549 0.100 Uiso 0.50 d PR . . 
 
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 0.04721(13) 0.03478(12) 0.04780(13) -0.00303(13) 0.00855(11) -0.00562(13) 
Cl1 0.0858(8) 0.0953(8) 0.1409(11) 0.0139(8) -0.0045(8) -0.0245(7) 
O9W 0.0815(17) 0.0726(18) 0.0765(17) -0.0025(14) -0.0242(14) -0.0133(15) 
N1 0.0588(16) 0.0427(15) 0.0472(15) 0.0040(13) -0.0010(13) -0.0065(14) 
N2 0.0564(16) 0.0427(15) 0.0542(16) 0.0057(13) -0.0063(14) -0.0112(14) 
N3 0.0449(14) 0.0390(14) 0.0441(14) -0.0036(12) 0.0017(12) -0.0064(12) 
N4 0.0458(14) 0.0400(14) 0.0434(14) 0.0007(12) 0.0066(12) -0.0035(12) 
N5 0.0469(15) 0.0386(14) 0.0537(16) 0.0003(13) 0.0041(13) -0.0014(13) 
N6 0.0569(16) 0.0383(15) 0.0520(15) -0.0049(12) 0.0093(13) -0.0104(13) 
N7 0.0670(17) 0.0347(14) 0.0528(15) 0.0013(12) 0.0134(14) -0.0098(13) 
N8 0.0512(16) 0.0417(14) 0.0511(15) -0.0026(13) 0.0098(13) -0.0007(13) 
C1 0.096(3) 0.063(2) 0.056(2) 0.001(2) 0.004(2) -0.025(2) 
C2 0.117(3) 0.082(3) 0.067(3) -0.001(2) 0.018(2) -0.056(2) 
C3 0.152(4) 0.057(2) 0.086(3) 0.020(2) -0.009(3) -0.019(3) 
C4 0.136(4) 0.059(3) 0.117(4) 0.019(3) -0.021(3) -0.012(3) 
C5 0.152(4) 0.041(2) 0.061(2) 0.0168(18) 0.000(3) -0.016(2) 
C6 0.082(2) 0.0432(18) 0.0466(18) 0.0028(16) 0.0057(18) -0.0172(18) 
C7 0.059(2) 0.0420(19) 0.0521(19) 0.0054(16) -0.0004(16) -0.0043(16) 
C8 0.0475(18) 0.0372(17) 0.0479(18) 0.0005(15) 0.0011(15) -0.0041(15) 
C9 0.0470(18) 0.0353(16) 0.0466(17) -0.0001(14) 0.0002(15) 0.0012(15) 
C10 0.058(2) 0.0427(18) 0.0478(18) 0.0014(15) -0.0003(16) 0.0015(17) 
C11 0.061(2) 0.055(2) 0.0461(18) -0.0056(17) -0.0055(16) 0.0002(18) 
C12 0.059(2) 0.0497(19) 0.0479(19) -0.0070(16) -0.0028(17) -0.0122(17) 
C13 0.0344(16) 0.0387(16) 0.0457(17) -0.0032(14) 0.0024(14) -0.0032(14) 
C14 0.0421(17) 0.0373(16) 0.0388(16) -0.0035(14) 0.0050(14) 0.0005(14) 
C15 0.0547(19) 0.0446(18) 0.0465(18) 0.0066(15) 0.0062(16) -0.0051(17) 
C16 0.056(2) 0.057(2) 0.0502(19) 0.0049(17) -0.0065(17) -0.0071(18) 
C17 0.0516(19) 0.0454(18) 0.0478(18) 0.0018(16) -0.0026(16) -0.0123(16) 
C18 0.0396(17) 0.0405(17) 0.0478(17) 0.0002(15) 0.0030(15) -0.0037(15) 
C19 0.0459(18) 0.0380(17) 0.0512(18) -0.0011(15) 0.0020(15) -0.0076(15) 
C20 0.062(2) 0.0444(19) 0.066(2) -0.0135(17) 0.0053(18) 0.0009(18) 
C21 0.075(3) 0.057(2) 0.085(3) -0.016(2) 0.003(2) 0.010(2) 
C22 0.059(2) 0.083(3) 0.092(3) -0.021(2) 0.003(2) 0.018(2) 
C23 0.054(2) 0.081(3) 0.092(3) -0.021(2) 0.003(2) -0.005(2) 
C24 0.0511(19) 0.051(2) 0.063(2) -0.0089(17) 0.0099(17) -0.0110(17) 
C25 0.055(2) 0.051(2) 0.071(2) -0.0094(18) 0.0159(18) -0.0117(18) 
C26 0.060(2) 0.086(3) 0.130(4) -0.038(3) 0.015(2) -0.027(2) 
C27 0.086(3) 0.073(2) 0.115(3) -0.037(2) 0.012(3) -0.036(2) 
C28 0.090(3) 0.053(2) 0.089(3) -0.022(2) 0.015(2) -0.023(2) 
C29 0.080(2) 0.0419(19) 0.066(2) -0.0125(18) 0.014(2) -0.0063(19) 
C30 0.073(2) 0.048(2) 0.062(2) 0.0071(17) 0.0226(18) -0.0047(18) 
C31 0.103(3) 0.069(3) 0.096(3) 0.008(2) 0.048(2) -0.005(3) 
C32 0.175(5) 0.085(3) 0.108(3) 0.049(3) 0.060(3) 0.023(3) 
C33 0.136(4) 0.066(3) 0.115(3) 0.034(3) 0.049(3) 0.037(3) 
C34 0.084(3) 0.0404(19) 0.069(2) 0.0068(18) 0.019(2) 0.007(2) 
C35 0.065(2) 0.0438(18) 0.058(2) -0.0027(17) 0.0109(18) 0.0064(18) 
C36 0.079(3) 0.057(2) 0.089(3) 0.004(2) 0.013(2) 0.018(2) 
C37 0.066(2) 0.075(3) 0.099(3) -0.005(2) 0.005(2) 0.019(2) 
C38 0.058(2) 0.088(3) 0.079(2) -0.010(2) 0.0201(19) 0.004(2) 
C39 0.059(2) 0.057(2) 0.060(2) -0.0030(18) 0.0128(18) -0.0039(19) 
Cl2 0.1028(8) 0.0803(7) 0.0906(7) -0.0085(6) -0.0261(6) -0.0186(7) 
O1 0.092(3) 0.112(4) 0.086(3) -0.040(3) -0.039(3) -0.001(3) 
O2 0.205(7) 0.127(6) 0.279(9) 0.005(6) 0.096(7) -0.005(6) 
O3 0.236(6) 0.193(6) 0.197(5) -0.090(5) -0.157(4) 0.117(5) 
O4 0.134(5) 0.176(6) 0.111(4) -0.032(4) 0.023(4) 0.021(5) 
O1' 0.160(8) 0.162(7) 0.072(5) 0.061(5) 0.000(5) 0.000(7) 
O2' 0.205(11) 0.280(15) 0.313(14) -0.011(13) -0.128(11) -0.027(11) 
O3' 0.321(15) 0.219(13) 0.232(13) -0.027(11) 0.073(12) 0.021(13) 
O4' 0.167(6) 0.135(5) 0.061(4) -0.046(4) 0.039(4) -0.117(4) 
Cl3 0.1068(7) 0.0513(5) 0.0566(5) 0.0065(4) 0.0083(5) 0.0017(6) 
O5 0.085(3) 0.179(4) 0.093(3) -0.060(3) -0.017(2) 0.005(3) 
O6 0.319(8) 0.074(3) 0.162(5) 0.021(3) -0.033(5) 0.056(4) 
O7 0.215(5) 0.193(6) 0.108(4) -0.023(4) -0.078(4) -0.018(5) 
O8 0.226(5) 0.165(5) 0.171(4) 0.078(4) 0.130(3) 0.025(4) 
O5' 0.154(8) 0.085(6) 0.043(5) 0.010(5) -0.008(5) 0.005(6) 
O6' 0.229(11) 0.091(7) 0.125(7) 0.064(6) 0.079(8) 0.013(8) 
O7' 0.105(7) 0.113(7) 0.112(7) -0.049(6) 0.043(6) 0.009(6) 
O8' 0.131(7) 0.227(11) 0.057(5) 0.021(7) 0.048(5) -0.060(8) 
O10W 0.323(9) 0.213(11) 0.301(9) 0.001(9) -0.234(7) 0.029(9) 
O11W 0.264(10) 0.369(16) 0.189(9) -0.062(10) -0.110(8) 0.117(11) 
 
_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 
Ru N6 2.052(3) . YES
Ru N7 2.061(3) . YES
Ru N5 2.063(3) . YES
Ru N8 2.063(3) . YES
Ru N3 2.064(2) . YES
Ru N4 2.075(2) . YES
Cl1 C1 1.707(4) . ? 
N1 C7 1.327(4) . ? 
N1 C8 1.390(4) . ? 
N2 C7 1.358(4) . ? 
N2 C19 1.374(4) . ? 
N3 C12 1.329(4) . ? 
N3 C13 1.381(4) . ? 
N4 C15 1.320(4) . ? 
N4 C14 1.362(4) . ? 
N5 C24 1.347(4) . ? 
N5 C20 1.347(4) . ? 
N6 C25 1.344(4) . ? 
N6 C29 1.360(4) . ? 
N7 C30 1.347(4) . ? 
N7 C34 1.360(4) . ? 
N8 C39 1.330(4) . ? 
N8 C35 1.359(4) . ? 
C1 C6 1.379(5) . ? 
C1 C2 1.429(5) . ? 
C2 C3 1.361(5) . ? 
C3 C4 1.3586(19) . ? 
C4 C5 1.379(5) . ? 
C5 C6 1.416(6) . ? 
C6 C7 1.469(4) . ? 
C8 C19 1.378(4) . ? 
C8 C9 1.441(4) . ? 
C9 C10 1.390(4) . ? 
C9 C13 1.394(4) . ? 
C10 C11 1.377(5) . ? 
C11 C12 1.387(5) . ? 
C13 C14 1.454(4) . ? 
C14 C18 1.401(4) . ? 
C15 C16 1.392(5) . ? 
C16 C17 1.366(4) . ? 
C17 C18 1.399(4) . ? 
C18 C19 1.424(4) . ? 
C20 C21 1.357(5) . ? 
C21 C22 1.359(5) . ? 
C22 C23 1.375(6) . ? 
C23 C24 1.402(5) . ? 
C24 C25 1.477(5) . ? 
C25 C26 1.400(5) . ? 
C26 C27 1.378(6) . ? 
C27 C28 1.382(6) . ? 
C28 C29 1.350(5) . ? 
C30 C31 1.364(5) . ? 
C31 C32 1.344(6) . ? 
C32 C33 1.404(7) . ? 
C33 C34 1.361(5) . ? 
C34 C35 1.470(5) . ? 
C35 C36 1.370(5) . ? 
C36 C37 1.383(6) . ? 
C37 C38 1.354(6) . ? 
C38 C39 1.371(5) . ? 
Cl2 O3 1.358(5) . ? 
Cl2 O4' 1.367(5) . ? 
Cl2 O1' 1.386(5) . ? 
Cl2 O2' 1.393(6) . ? 
Cl2 O1 1.398(4) . ? 
Cl2 O4 1.432(5) . ? 
Cl2 O2 1.433(5) . ? 
Cl2 O3' 1.480(7) . ? 
 
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 
N6 Ru N7 86.73(10) . . YES
N6 Ru N5 78.83(10) . . YES
N7 Ru N5 95.21(10) . . YES
N6 Ru N8 97.80(10) . . YES
N7 Ru N8 79.09(10) . . YES
N5 Ru N8 173.60(10) . . YES
N6 Ru N3 95.26(10) . . YES
N7 Ru N3 177.23(10) . . YES
N5 Ru N3 87.09(10) . . YES
N8 Ru N3 98.70(10) . . YES
N6 Ru N4 173.97(10) . . YES
N7 Ru N4 98.49(10) . . YES
N5 Ru N4 97.61(10) . . YES
N8 Ru N4 86.20(10) . . YES
N3 Ru N4 79.63(9) . . YES
C7 N1 C8 103.8(3) . . ? 
C7 N2 C19 107.3(3) . . ? 
C12 N3 C13 117.4(3) . . ? 
C12 N3 Ru 128.2(2) . . YES
C13 N3 Ru 114.08(18) . . YES
C15 N4 C14 117.7(3) . . ? 
C15 N4 Ru 128.1(2) . . YES
C14 N4 Ru 114.25(19) . . YES
C24 N5 C20 118.5(3) . . ? 
C24 N5 Ru 115.1(2) . . YES
C20 N5 Ru 126.4(2) . . YES
C25 N6 C29 118.5(3) . . ? 
C25 N6 Ru 116.0(2) . . YES
C29 N6 Ru 125.4(2) . . YES
C30 N7 C34 119.9(3) . . ? 
C30 N7 Ru 124.9(2) . . YES
C34 N7 Ru 115.0(2) . . YES
C39 N8 C35 118.3(3) . . ? 
C39 N8 Ru 126.4(2) . . YES
C35 N8 Ru 115.2(2) . . YES
C6 C1 C2 120.4(4) . . ? 
C6 C1 Cl1 122.6(3) . . ? 
C2 C1 Cl1 117.0(3) . . ? 
C3 C2 C1 117.9(4) . . ? 
C2 C3 C4 122.6(3) . . ? 
C3 C4 C5 120.5(4) . . ? 
C4 C5 C6 119.3(4) . . ? 
C1 C6 C5 119.2(3) . . ? 
C1 C6 C7 124.5(3) . . ? 
C5 C6 C7 116.3(3) . . ? 
N1 C7 N2 112.7(3) . . ? 
N1 C7 C6 122.8(3) . . ? 
N2 C7 C6 124.3(3) . . ? 
C19 C8 N1 110.9(3) . . ? 
C19 C8 C9 121.6(3) . . ? 
N1 C8 C9 127.5(3) . . ? 
C10 C9 C13 118.9(3) . . ? 
C10 C9 C8 125.4(3) . . ? 
C13 C9 C8 115.7(3) . . ? 
C11 C10 C9 118.2(3) . . ? 
C10 C11 C12 120.4(3) . . ? 
N3 C12 C11 122.8(3) . . ? 
N3 C13 C9 122.3(3) . . ? 
N3 C13 C14 115.5(3) . . ? 
C9 C13 C14 122.2(3) . . ? 
N4 C14 C18 122.8(3) . . ? 
N4 C14 C13 116.2(3) . . ? 
C18 C14 C13 121.0(3) . . ? 
N4 C15 C16 123.5(3) . . ? 
C17 C16 C15 118.9(3) . . ? 
C16 C17 C18 119.7(3) . . ? 
C17 C18 C14 117.4(3) . . ? 
C17 C18 C19 126.9(3) . . ? 
C14 C18 C19 115.7(3) . . ? 
N2 C19 C8 105.2(3) . . ? 
N2 C19 C18 131.3(3) . . ? 
C8 C19 C18 123.5(3) . . ? 
N5 C20 C21 121.9(3) . . ? 
C20 C21 C22 121.1(4) . . ? 
C21 C22 C23 117.9(4) . . ? 
C22 C23 C24 119.8(4) . . ? 
N5 C24 C23 120.7(3) . . ? 
N5 C24 C25 115.4(3) . . ? 
C23 C24 C25 123.9(3) . . ? 
N6 C25 C26 120.9(3) . . ? 
N6 C25 C24 114.5(3) . . ? 
C26 C25 C24 124.6(3) . . ? 
C27 C26 C25 119.4(4) . . ? 
C26 C27 C28 118.9(4) . . ? 
C29 C28 C27 119.5(4) . . ? 
C28 C29 N6 122.8(4) . . ? 
N7 C30 C31 122.0(3) . . ? 
C32 C31 C30 118.5(4) . . ? 
C31 C32 C33 120.7(4) . . ? 
C34 C33 C32 118.9(4) . . ? 
C33 C34 N7 119.9(4) . . ? 
C33 C34 C35 125.0(4) . . ? 
N7 C34 C35 115.1(3) . . ? 
N8 C35 C36 121.3(3) . . ? 
N8 C35 C34 115.0(3) . . ? 
C36 C35 C34 123.6(3) . . ? 
C35 C36 C37 119.5(4) . . ? 
C38 C37 C36 118.5(4) . . ? 
C37 C38 C39 120.1(4) . . ? 
N8 C39 C38 122.2(3) . . ? 
O3 Cl2 O4' 96.8(4) . . ? 
O3 Cl2 O1' 48.2(4) . . ? 
O4' Cl2 O1' 120.0(4) . . ? 
O3 Cl2 O2' 147.5(6) . . ? 
O4' Cl2 O2' 113.5(6) . . ? 
O1' Cl2 O2' 117.7(6) . . ? 
O3 Cl2 O1 109.3(3) . . ? 
O4' Cl2 O1 127.2(3) . . ? 
O1' Cl2 O1 111.4(4) . . ? 
O2' Cl2 O1 42.7(5) . . ? 
O3 Cl2 O4 121.6(3) . . ? 
O4' Cl2 O4 91.4(4) . . ? 
O1' Cl2 O4 78.0(4) . . ? 
O2' Cl2 O4 71.0(5) . . ? 
O1 Cl2 O4 110.5(3) . . ? 
O3 Cl2 O2 108.4(4) . . ? 
O4' Cl2 O2 26.1(4) . . ? 
O1' Cl2 O2 144.6(5) . . ? 
O2' Cl2 O2 95.5(6) . . ? 
O1 Cl2 O2 101.1(3) . . ? 
O4 Cl2 O2 103.8(4) . . ? 
O3 Cl2 O3' 65.5(4) . . ? 
O4' Cl2 O3' 102.7(4) . . ? 
O1' Cl2 O3' 101.5(5) . . ? 
O2' Cl2 O3' 95.5(6) . . ? 
O1 Cl2 O3' 54.1(4) . . ? 
O4 Cl2 O3' 163.6(4) . . ? 
O2 Cl2 O3' 86.2(4) . . ? 
 
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 
N6 Ru N3 C12 -1.8(3) . . . . ? 
N7 Ru N3 C12 133.9(19) . . . . ? 
N5 Ru N3 C12 -80.3(3) . . . . ? 
N8 Ru N3 C12 96.9(3) . . . . ? 
N4 Ru N3 C12 -178.6(3) . . . . ? 
N6 Ru N3 C13 171.2(2) . . . . ? 
N7 Ru N3 C13 -53(2) . . . . ? 
N5 Ru N3 C13 92.7(2) . . . . ? 
N8 Ru N3 C13 -90.1(2) . . . . ? 
N4 Ru N3 C13 -5.6(2) . . . . ? 
N6 Ru N4 C15 152.7(9) . . . . ? 
N7 Ru N4 C15 2.9(3) . . . . ? 
N5 Ru N4 C15 99.3(3) . . . . ? 
N8 Ru N4 C15 -75.5(3) . . . . ? 
N3 Ru N4 C15 -175.1(3) . . . . ? 
N6 Ru N4 C14 -28.8(10) . . . . ? 
N7 Ru N4 C14 -178.7(2) . . . . ? 
N5 Ru N4 C14 -82.2(2) . . . . ? 
N8 Ru N4 C14 102.9(2) . . . . ? 
N3 Ru N4 C14 3.4(2) . . . . ? 
N6 Ru N5 C24 2.8(2) . . . . ? 
N7 Ru N5 C24 -82.8(2) . . . . ? 
N8 Ru N5 C24 -55.9(10) . . . . ? 
N3 Ru N5 C24 98.8(2) . . . . ? 
N4 Ru N5 C24 177.9(2) . . . . ? 
N6 Ru N5 C20 -179.2(3) . . . . ? 
N7 Ru N5 C20 95.2(3) . . . . ? 
N8 Ru N5 C20 122.1(9) . . . . ? 
N3 Ru N5 C20 -83.2(3) . . . . ? 
N4 Ru N5 C20 -4.1(3) . . . . ? 
N7 Ru N6 C25 92.0(2) . . . . ? 
N5 Ru N6 C25 -4.0(2) . . . . ? 
N8 Ru N6 C25 170.5(2) . . . . ? 
N3 Ru N6 C25 -90.0(2) . . . . ? 
N4 Ru N6 C25 -58.2(10) . . . . ? 
N7 Ru N6 C29 -85.8(3) . . . . ? 
N5 Ru N6 C29 178.2(3) . . . . ? 
N8 Ru N6 C29 -7.3(3) . . . . ? 
N3 Ru N6 C29 92.3(3) . . . . ? 
N4 Ru N6 C29 124.0(9) . . . . ? 
N6 Ru N7 C30 -81.8(3) . . . . ? 
N5 Ru N7 C30 -3.3(3) . . . . ? 
N8 Ru N7 C30 179.6(3) . . . . ? 
N3 Ru N7 C30 142.4(19) . . . . ? 
N4 Ru N7 C30 95.2(3) . . . . ? 
N6 Ru N7 C34 93.1(2) . . . . ? 
N5 Ru N7 C34 171.5(2) . . . . ? 
N8 Ru N7 C34 -5.5(2) . . . . ? 
N3 Ru N7 C34 -43(2) . . . . ? 
N4 Ru N7 C34 -90.0(2) . . . . ? 
N6 Ru N8 C39 100.6(3) . . . . ? 
N7 Ru N8 C39 -174.3(3) . . . . ? 
N5 Ru N8 C39 158.4(8) . . . . ? 
N3 Ru N8 C39 4.0(3) . . . . ? 
N4 Ru N8 C39 -74.9(3) . . . . ? 
N6 Ru N8 C35 -83.3(2) . . . . ? 
N7 Ru N8 C35 1.8(2) . . . . ? 
N5 Ru N8 C35 -25.5(10) . . . . ? 
N3 Ru N8 C35 -179.9(2) . . . . ? 
N4 Ru N8 C35 101.2(2) . . . . ? 
C6 C1 C2 C3 -3.6(6) . . . . ? 
Cl1 C1 C2 C3 175.8(3) . . . . ? 
C1 C2 C3 C4 0.4(6) . . . . ? 
C2 C3 C4 C5 3.9(6) . . . . ? 
C3 C4 C5 C6 -4.9(6) . . . . ? 
C2 C1 C6 C5 2.5(5) . . . . ? 
Cl1 C1 C6 C5 -176.8(3) . . . . ? 
C2 C1 C6 C7 -176.1(3) . . . . ? 
Cl1 C1 C6 C7 4.6(5) . . . . ? 
C4 C5 C6 C1 1.7(5) . . . . ? 
C4 C5 C6 C7 -179.6(3) . . . . ? 
C8 N1 C7 N2 -0.2(4) . . . . ? 
C8 N1 C7 C6 -176.5(3) . . . . ? 
C19 N2 C7 N1 -0.3(4) . . . . ? 
C19 N2 C7 C6 175.9(3) . . . . ? 
C1 C6 C7 N1 -141.6(4) . . . . ? 
C5 C6 C7 N1 39.8(5) . . . . ? 
C1 C6 C7 N2 42.6(5) . . . . ? 
C5 C6 C7 N2 -136.0(4) . . . . ? 
C7 N1 C8 C19 0.7(4) . . . . ? 
C7 N1 C8 C9 -178.1(3) . . . . ? 
C19 C8 C9 C10 -177.4(3) . . . . ? 
N1 C8 C9 C10 1.3(5) . . . . ? 
C19 C8 C9 C13 4.7(4) . . . . ? 
N1 C8 C9 C13 -176.6(3) . . . . ? 
C13 C9 C10 C11 -2.1(5) . . . . ? 
C8 C9 C10 C11 -179.9(3) . . . . ? 
C9 C10 C11 C12 0.7(5) . . . . ? 
C13 N3 C12 C11 0.0(5) . . . . ? 
Ru N3 C12 C11 172.8(2) . . . . ? 
C10 C11 C12 N3 0.3(5) . . . . ? 
C12 N3 C13 C9 -1.5(4) . . . . ? 
Ru N3 C13 C9 -175.3(2) . . . . ? 
C12 N3 C13 C14 -179.3(3) . . . . ? 
Ru N3 C13 C14 6.9(3) . . . . ? 
C10 C9 C13 N3 2.6(4) . . . . ? 
C8 C9 C13 N3 -179.4(3) . . . . ? 
C10 C9 C13 C14 -179.8(3) . . . . ? 
C8 C9 C13 C14 -1.8(4) . . . . ? 
C15 N4 C14 C18 -1.7(4) . . . . ? 
Ru N4 C14 C18 179.7(2) . . . . ? 
C15 N4 C14 C13 177.9(3) . . . . ? 
Ru N4 C14 C13 -0.7(3) . . . . ? 
N3 C13 C14 N4 -4.1(4) . . . . ? 
C9 C13 C14 N4 178.1(3) . . . . ? 
N3 C13 C14 C18 175.4(3) . . . . ? 
C9 C13 C14 C18 -2.3(4) . . . . ? 
C14 N4 C15 C16 0.6(5) . . . . ? 
Ru N4 C15 C16 179.0(2) . . . . ? 
N4 C15 C16 C17 0.1(5) . . . . ? 
C15 C16 C17 C18 0.2(5) . . . . ? 
C16 C17 C18 C14 -1.1(5) . . . . ? 
C16 C17 C18 C19 177.7(3) . . . . ? 
N4 C14 C18 C17 1.9(4) . . . . ? 
C13 C14 C18 C17 -177.6(3) . . . . ? 
N4 C14 C18 C19 -177.0(3) . . . . ? 
C13 C14 C18 C19 3.4(4) . . . . ? 
C7 N2 C19 C8 0.8(3) . . . . ? 
C7 N2 C19 C18 -177.4(3) . . . . ? 
N1 C8 C19 N2 -0.9(4) . . . . ? 
C9 C8 C19 N2 178.0(3) . . . . ? 
N1 C8 C19 C18 177.4(3) . . . . ? 
C9 C8 C19 C18 -3.7(5) . . . . ? 
C17 C18 C19 N2 -1.5(6) . . . . ? 
C14 C18 C19 N2 177.3(3) . . . . ? 
C17 C18 C19 C8 -179.4(3) . . . . ? 
C14 C18 C19 C8 -0.5(5) . . . . ? 
C24 N5 C20 C21 -0.3(5) . . . . ? 
Ru N5 C20 C21 -178.3(3) . . . . ? 
N5 C20 C21 C22 0.5(6) . . . . ? 
C20 C21 C22 C23 -0.1(6) . . . . ? 
C21 C22 C23 C24 -0.5(6) . . . . ? 
C20 N5 C24 C23 -0.2(5) . . . . ? 
Ru N5 C24 C23 177.9(3) . . . . ? 
C20 N5 C24 C25 -179.6(3) . . . . ? 
Ru N5 C24 C25 -1.4(4) . . . . ? 
C22 C23 C24 N5 0.7(6) . . . . ? 
C22 C23 C24 C25 179.9(4) . . . . ? 
C29 N6 C25 C26 0.8(5) . . . . ? 
Ru N6 C25 C26 -177.1(3) . . . . ? 
C29 N6 C25 C24 -177.6(3) . . . . ? 
Ru N6 C25 C24 4.4(4) . . . . ? 
N5 C24 C25 N6 -2.0(4) . . . . ? 
C23 C24 C25 N6 178.7(3) . . . . ? 
N5 C24 C25 C26 179.6(4) . . . . ? 
C23 C24 C25 C26 0.3(6) . . . . ? 
N6 C25 C26 C27 -0.7(6) . . . . ? 
C24 C25 C26 C27 177.6(4) . . . . ? 
C25 C26 C27 C28 0.7(7) . . . . ? 
C26 C27 C28 C29 -0.8(6) . . . . ? 
C27 C28 C29 N6 0.9(6) . . . . ? 
C25 N6 C29 C28 -0.9(5) . . . . ? 
Ru N6 C29 C28 176.8(3) . . . . ? 
C34 N7 C30 C31 -2.3(5) . . . . ? 
Ru N7 C30 C31 172.3(3) . . . . ? 
N7 C30 C31 C32 -0.7(6) . . . . ? 
C30 C31 C32 C33 2.4(7) . . . . ? 
C31 C32 C33 C34 -1.1(8) . . . . ? 
C32 C33 C34 N7 -1.9(7) . . . . ? 
C32 C33 C34 C35 178.4(4) . . . . ? 
C30 N7 C34 C33 3.6(5) . . . . ? 
Ru N7 C34 C33 -171.5(3) . . . . ? 
C30 N7 C34 C35 -176.7(3) . . . . ? 
Ru N7 C34 C35 8.2(4) . . . . ? 
C39 N8 C35 C36 -1.4(5) . . . . ? 
Ru N8 C35 C36 -177.8(3) . . . . ? 
C39 N8 C35 C34 178.3(3) . . . . ? 
Ru N8 C35 C34 1.9(4) . . . . ? 
C33 C34 C35 N8 173.0(4) . . . . ? 
N7 C34 C35 N8 -6.7(5) . . . . ? 
C33 C34 C35 C36 -7.3(6) . . . . ? 
N7 C34 C35 C36 173.0(3) . . . . ? 
N8 C35 C36 C37 1.2(6) . . . . ? 
C34 C35 C36 C37 -178.5(4) . . . . ? 
C35 C36 C37 C38 -0.4(6) . . . . ? 
C36 C37 C38 C39 -0.3(6) . . . . ? 
C35 N8 C39 C38 0.7(5) . . . . ? 
Ru N8 C39 C38 176.7(3) . . . . ? 
C37 C38 C39 N8 0.1(6) . . . . ? 
 
loop_ 
 _geom_hbond_atom_site_label_D 
 _geom_hbond_atom_site_label_H 
 _geom_hbond_atom_site_label_A 
 _geom_hbond_distance_DH 
 _geom_hbond_distance_HA 
 _geom_hbond_distance_DA 
 _geom_hbond_angle_DHA 
 _geom_hbond_site_symmetry_A 
O9W H9WB O1  0.94 1.96 2.897(5) 170.2 . 
O9W H9WA O6  0.89 2.01 2.871(6) 162.1 . 
N2 H2N O9W  1.00 1.85 2.840(4) 177.7 . 
 
_diffrn_measured_fraction_theta_max    0.772 
_diffrn_reflns_theta_full              25.98 
_diffrn_measured_fraction_theta_full   0.772 
_refine_diff_density_max    1.179 
_refine_diff_density_min   -0.536 
_refine_diff_density_rms    0.082