# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Chi-ming Che'
_publ_contact_author_email       CMCHE@HKU.HK

_publ_section_title              
;
Dual anti-angiogenic and cytotoxic properties of ruthenium(III)
complexes containing pyrazolato and/or pyrazole ligands
;
loop_
_publ_author_name
'Chi-ming Che'
'Stephen Sin-Yin Chui'
'Tai-Chu Lau'
'Miro Fei-Yeung Ng'
'Lam Shek'
'Raymond Wai-Yin Sun'
;
E.Wong
;
'Jingfei Zhang'

# Attachment 'CCDC-687112.cif'

data_ml002b
_database_code_depnum_ccdc_archive 'CCDC 687112'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H28, 4(C24 H28 N16 O Ru2), 4(H2 O)'
_chemical_formula_sum            'C108 H148 N64 O8 Ru8'
_chemical_formula_weight         3279.46

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'
O O 0.0492 0.0322 '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           TETRAGONAL
_symmetry_space_group_name_H-M   'I 41 c d'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-y, x+1/2, z+1/4'
'y+1/2, -x, z+3/4'
'x, -y, z+1/2'
'-x+1/2, y+1/2, z'
'-y, -x+1/2, z+3/4'
'y+1/2, x, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1, z+1'
'-y+1/2, x+1, z+3/4'
'y+1, -x+1/2, z+5/4'
'x+1/2, -y+1/2, z+1'
'-x+1, y+1, z+1/2'
'-y+1/2, -x+1, z+5/4'
'y+1, x+1/2, z+3/4'

_cell_length_a                   29.5958(8)
_cell_length_b                   29.5958(8)
_cell_length_c                   15.2531(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     13360.4(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    200
_cell_measurement_theta_min      4
_cell_measurement_theta_max      85

_exptl_crystal_description       bar
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6640
_exptl_absorpt_coefficient_mu    7.764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5107
_exptl_absorpt_correction_T_max  0.8005
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\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            39710
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.99
_diffrn_reflns_theta_max         66.01
_reflns_number_total             5635
_reflns_number_gt                5609
_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^)+(0.1236P)^2^+48.5095P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.019(14)
_refine_ls_number_reflns         5635
_refine_ls_number_parameters     444
_refine_ls_number_restraints     90
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0592
_refine_ls_wR_factor_ref         0.1506
_refine_ls_wR_factor_gt          0.1504
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.085
_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 0.253791(15) -0.060895(16) 0.42620(5) 0.01331(17) Uani 1 1 d . . .
Ru2 Ru 0.251494(16) 0.046827(15) 0.42535(5) 0.01353(18) Uani 1 1 d . . .
O1W O 0.25263(13) -0.0128(2) 0.6691(4) 0.0311(14) Uani 1 1 d D . .
H1WA H 0.22638(15) -0.0172(2) 0.6920(4) 0.047 Uiso 1 1 d RD . .
H1WB H 0.24987(13) -0.0128(2) 0.6130(4) 0.047 Uiso 1 1 d RD . .
O1 O 0.25253(11) -0.00660(15) 0.4929(3) 0.0142(10) Uani 1 1 d . . .
N1A N 0.30109(17) -0.02948(17) 0.3476(3) 0.0155(10) Uani 1 1 d . . .
N1B N 0.30049(19) 0.0166(2) 0.3512(4) 0.0188(11) Uani 1 1 d . . .
N2A N 0.20578(17) -0.03168(18) 0.3490(3) 0.0167(11) Uani 1 1 d . . .
N2B N 0.20360(18) 0.0146(2) 0.3495(4) 0.0164(11) Uani 1 1 d . . .
N3A N 0.30423(19) -0.08663(18) 0.5083(3) 0.0176(10) Uani 1 1 d . . .
N3B N 0.31373(17) -0.13166(18) 0.5193(3) 0.0217(11) Uani 1 1 d D . .
H3 H 0.2984(2) -0.1540(2) 0.4988(4) 0.033 Uiso 1 1 d RD . .
N4A N 0.25309(16) -0.1206(2) 0.3513(4) 0.0183(12) Uani 1 1 d U . .
N4B N 0.25266(16) -0.16355(19) 0.3901(4) 0.0201(12) Uani 1 1 d U . .
N5A N 0.20384(18) -0.08602(17) 0.5092(3) 0.0171(11) Uani 1 1 d . . .
N5B N 0.19352(17) -0.13068(17) 0.5186(3) 0.0186(10) Uani 1 1 d D . .
H5 H 0.20646(19) -0.1531(2) 0.4930(4) 0.028 Uiso 1 1 d RD . .
N6A N 0.30137(18) 0.07747(17) 0.5005(3) 0.0171(11) Uani 1 1 d . . .
N6B N 0.29571(19) 0.1164(2) 0.5447(4) 0.0296(13) Uani 1 1 d . . .
N7A N 0.25195(15) 0.1031(2) 0.3406(4) 0.0173(11) Uani 1 1 d . . .
N7B N 0.24985(14) 0.0967(2) 0.2525(4) 0.0185(12) Uani 1 1 d D . .
H7 H 0.24922(15) 0.0710(3) 0.2265(4) 0.028 Uiso 1 1 d RD . .
N8A N 0.19949(18) 0.07528(17) 0.5015(3) 0.0169(10) Uani 1 1 d . . .
N8B N 0.20496(19) 0.1101(2) 0.5551(3) 0.0284(13) Uani 1 1 d D . .
H8 H 0.2291(2) 0.1262(2) 0.5563(3) 0.043 Uiso 1 1 d RD . .
C11 C 0.3349(2) -0.0423(2) 0.2960(4) 0.0203(13) Uani 1 1 d . . .
H11A H 0.3428 -0.0727 0.2826 0.024 Uiso 1 1 calc R . .
C12 C 0.3573(2) -0.0038(2) 0.2643(5) 0.0258(14) Uani 1 1 d . . .
H12A H 0.3826 -0.0028 0.2260 0.031 Uiso 1 1 calc R . .
C13 C 0.3346(2) 0.0322(2) 0.3006(4) 0.0229(14) Uani 1 1 d . . .
H13A H 0.3417 0.0632 0.2915 0.027 Uiso 1 1 calc R . .
C21 C 0.1716(2) -0.0466(2) 0.2990(4) 0.0185(13) Uani 1 1 d . . .
H21A H 0.1652 -0.0775 0.2874 0.022 Uiso 1 1 calc R . .
C22 C 0.1470(2) -0.0105(2) 0.2670(4) 0.0224(14) Uani 1 1 d . . .
H22A H 0.1212 -0.0114 0.2301 0.027 Uiso 1 1 calc R . .
C23 C 0.1683(2) 0.0273(2) 0.3005(4) 0.0216(14) Uani 1 1 d . . .
H23A H 0.1593 0.0576 0.2904 0.026 Uiso 1 1 calc R . .
C31 C 0.3338(2) -0.0655(2) 0.5588(4) 0.0237(14) Uani 1 1 d . . .
H31A H 0.3352 -0.0336 0.5650 0.028 Uiso 1 1 calc R . .
C32 C 0.3625(2) -0.0953(2) 0.6016(4) 0.0287(15) Uani 1 1 d . . .
H32A H 0.3866 -0.0881 0.6402 0.034 Uiso 1 1 calc R . .
C33 C 0.3481(2) -0.1378(2) 0.5755(4) 0.0252(14) Uani 1 1 d . . .
H33A H 0.3603 -0.1660 0.5938 0.030 Uiso 1 1 calc R . .
C41 C 0.25340(19) -0.1251(3) 0.2645(5) 0.0226(15) Uani 1 1 d . . .
H41A H 0.2539 -0.1010 0.2234 0.027 Uiso 1 1 calc R . .
C42 C 0.2529(2) -0.1709(3) 0.2439(5) 0.0261(16) Uani 1 1 d . . .
H42A H 0.2527 -0.1841 0.1872 0.031 Uiso 1 1 calc R . .
C43 C 0.25259(19) -0.1929(3) 0.3227(5) 0.0259(15) Uani 1 1 d . . .
H43A H 0.2524 -0.2248 0.3290 0.031 Uiso 1 1 calc R . .
C51 C 0.1749(2) -0.0644(2) 0.5605(4) 0.0221(13) Uani 1 1 d . . .
H51A H 0.1743 -0.0325 0.5681 0.026 Uiso 1 1 calc R . .
C52 C 0.1453(2) -0.0946(2) 0.6022(4) 0.0264(14) Uani 1 1 d . . .
H52A H 0.1212 -0.0878 0.6412 0.032 Uiso 1 1 calc R . .
C53 C 0.1591(2) -0.1360(2) 0.5735(4) 0.0219(13) Uani 1 1 d . . .
H53A H 0.1462 -0.1641 0.5902 0.026 Uiso 1 1 calc R . .
C61 C 0.3440(2) 0.0628(2) 0.5134(4) 0.0243(14) Uani 1 1 d . . .
H61A H 0.3567 0.0363 0.4887 0.029 Uiso 1 1 calc R . .
C62 C 0.3663(2) 0.0925(2) 0.5681(4) 0.0278(15) Uani 1 1 d . . .
H62A H 0.3965 0.0907 0.5891 0.033 Uiso 1 1 calc R . .
C63 C 0.3344(2) 0.1257(2) 0.5854(5) 0.0289(15) Uani 1 1 d . . .
H63A H 0.3394 0.1514 0.6213 0.035 Uiso 1 1 calc R . .
C71 C 0.2563(2) 0.1477(3) 0.3513(5) 0.0267(15) Uani 1 1 d . . .
H71A H 0.2589 0.1624 0.4064 0.032 Uiso 1 1 calc R . .
C72 C 0.2566(2) 0.1695(2) 0.2717(5) 0.0281(17) Uani 1 1 d . . .
H72A H 0.2590 0.2010 0.2613 0.034 Uiso 1 1 calc R . .
C73 C 0.2527(2) 0.1353(3) 0.2095(5) 0.0274(15) Uani 1 1 d . . .
H73A H 0.2522 0.1390 0.1477 0.033 Uiso 1 1 calc R . .
C81 C 0.1565(2) 0.0614(2) 0.5110(4) 0.0242(14) Uani 1 1 d . . .
H81A H 0.1430 0.0370 0.4800 0.029 Uiso 1 1 calc R . .
C82 C 0.1348(2) 0.0882(2) 0.5730(4) 0.0250(14) Uani 1 1 d . . .
H82A H 0.1044 0.0859 0.5929 0.030 Uiso 1 1 calc R . .
C83 C 0.1666(2) 0.1185(2) 0.5989(5) 0.0292(14) Uani 1 1 d . . .
H83A H 0.1624 0.1418 0.6410 0.035 Uiso 1 1 calc R . .
C10A C 0.493(4) 0.022(3) 0.197(4) 0.170(12) Uiso 0.25 1 d PD A -1
H10A H 0.4996 0.0096 0.2550 0.254 Uiso 0.25 1 calc PRD A -1
H10B H 0.4608 0.0239 0.1875 0.254 Uiso 0.25 1 calc PRD A -1
H10C H 0.5065 0.0526 0.1928 0.254 Uiso 0.25 1 calc PRD A -1
C20A C 0.515(3) -0.009(2) 0.124(3) 0.170(12) Uiso 0.25 1 d PD A -1
H20A H 0.5448 -0.0214 0.1451 0.203 Uiso 0.25 1 calc PRD A -1
H20B H 0.4953 -0.0353 0.1117 0.203 Uiso 0.25 1 calc PRD A -1
C30A C 0.523(2) 0.019(3) 0.037(3) 0.170(12) Uiso 0.25 1 d PD A -1
H30A H 0.5114 0.0502 0.0448 0.203 Uiso 0.25 1 calc PRD A -1
H30B H 0.5558 0.0210 0.0236 0.203 Uiso 0.25 1 calc PRD A -1
C40A C 0.498(4) -0.005(2) -0.043(3) 0.170(12) Uiso 0.25 1 d PD A -1
H40A H 0.5199 -0.0164 -0.0852 0.203 Uiso 0.25 1 calc PRD A -1
H40B H 0.4794 -0.0302 -0.0206 0.203 Uiso 0.25 1 calc PRD A -1
C50A C 0.465(2) 0.031(3) -0.090(4) 0.170(12) Uiso 0.25 1 d PD A -1
H50A H 0.4369 0.0159 -0.1074 0.203 Uiso 0.25 1 calc PRD A -1
H50B H 0.4580 0.0557 -0.0490 0.203 Uiso 0.25 1 calc PRD A -1
C60A C 0.490(3) 0.051(2) -0.174(4) 0.170(12) Uiso 0.25 1 d PD A -1
H60A H 0.4685 0.0697 -0.2072 0.254 Uiso 0.25 1 calc PRD A -1
H60B H 0.5002 0.0259 -0.2116 0.254 Uiso 0.25 1 calc PRD A -1
H60C H 0.5157 0.0692 -0.1562 0.254 Uiso 0.25 1 calc PRD A -1
C10B C 0.508(3) 0.047(2) 0.209(4) 0.170(12) Uiso 0.25 1 d PD B -2
H10D H 0.5236 0.0396 0.1538 0.254 Uiso 0.25 1 calc PRD B -2
H10E H 0.5173 0.0774 0.2278 0.254 Uiso 0.25 1 calc PRD B -2
H10F H 0.4757 0.0458 0.2007 0.254 Uiso 0.25 1 calc PRD B -2
C20B C 0.523(3) 0.011(2) 0.282(4) 0.170(12) Uiso 0.25 1 d PD B -2
H20C H 0.5136 -0.0194 0.2640 0.203 Uiso 0.25 1 calc PRD B -2
H20D H 0.5561 0.0116 0.2896 0.203 Uiso 0.25 1 calc PRD B -2
C30B C 0.4992(18) 0.024(3) 0.373(4) 0.170(12) Uiso 0.25 1 d PD B -2
H30C H 0.4731 0.0036 0.3826 0.203 Uiso 0.25 1 calc PRD B -2
H30D H 0.4879 0.0553 0.3702 0.203 Uiso 0.25 1 calc PRD B -2
C40B C 0.5343(18) 0.019(3) 0.451(4) 0.170(12) Uiso 0.25 1 d PD B -2
H40C H 0.5504 0.0477 0.4598 0.203 Uiso 0.25 1 calc PRD B -2
H40D H 0.5568 -0.0047 0.4363 0.203 Uiso 0.25 1 calc PRD B -2
C50B C 0.508(2) 0.005(6) 0.538(4) 0.170(12) Uiso 0.25 1 d PD B -2
H50C H 0.4911 -0.0230 0.5286 0.203 Uiso 0.25 1 calc PRD B -2
H50D H 0.4867 0.0293 0.5544 0.203 Uiso 0.25 1 calc PRD B -2
C60B C 0.544(2) -0.002(3) 0.615(4) 0.170(12) Uiso 0.25 1 d PD B -2
H60D H 0.5340 -0.0272 0.6525 0.254 Uiso 0.25 1 calc PRD B -2
H60E H 0.5456 0.0256 0.6509 0.254 Uiso 0.25 1 calc PRD B -2
H60F H 0.5735 -0.0087 0.5906 0.254 Uiso 0.25 1 calc PRD B -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
Ru1 0.0133(2) 0.0133(3) 0.0133(3) -0.0002(3) 0.0002(2) 0.00023(15)
Ru2 0.0143(2) 0.0135(3) 0.0127(3) -0.0001(3) -0.0007(2) -0.00135(15)
O1W 0.043(3) 0.038(4) 0.013(3) 0.001(3) -0.001(2) 0.0003(15)
O1 0.016(2) 0.014(2) 0.013(3) -0.0017(18) 0.0018(12) -0.0017(14)
N1A 0.015(2) 0.015(3) 0.017(2) -0.0022(19) 0.001(2) 0.0011(19)
N1B 0.020(3) 0.022(3) 0.014(3) 0.006(2) -0.003(2) 0.002(2)
N2A 0.021(3) 0.013(3) 0.016(2) -0.003(2) 0.0026(19) 0.002(2)
N2B 0.018(3) 0.018(3) 0.014(3) 0.003(2) 0.003(2) 0.001(2)
N3A 0.025(3) 0.015(2) 0.013(2) -0.004(2) 0.002(2) 0.002(2)
N3B 0.027(3) 0.007(2) 0.031(3) 0.003(2) -0.005(2) 0.004(2)
N4A 0.015(2) 0.019(3) 0.021(3) 0.000(2) 0.0022(18) -0.0020(19)
N4B 0.027(3) 0.002(3) 0.031(3) -0.004(2) 0.0033(19) 0.0005(17)
N5A 0.023(3) 0.011(2) 0.017(2) -0.004(2) -0.001(2) 0.001(2)
N5B 0.023(2) 0.007(2) 0.026(2) 0.002(2) 0.002(2) -0.003(2)
N6A 0.024(3) 0.013(3) 0.015(2) 0.000(2) -0.002(2) 0.001(2)
N6B 0.031(3) 0.030(3) 0.028(3) -0.007(2) 0.001(2) -0.005(3)
N7A 0.018(2) 0.016(3) 0.018(3) 0.004(2) -0.0004(17) -0.0001(18)
N7B 0.026(3) 0.016(3) 0.014(2) 0.002(2) -0.0034(18) 0.0005(17)
N8A 0.023(3) 0.014(3) 0.014(2) -0.002(2) -0.003(2) 0.001(2)
N8B 0.036(3) 0.021(3) 0.028(3) -0.005(2) 0.002(2) -0.002(2)
C11 0.020(3) 0.017(3) 0.024(3) 0.003(2) 0.005(2) 0.004(3)
C12 0.017(3) 0.035(4) 0.025(3) 0.002(3) 0.007(3) 0.003(3)
C13 0.019(3) 0.030(4) 0.019(3) 0.004(3) -0.002(2) -0.003(3)
C21 0.018(3) 0.013(3) 0.024(3) -0.006(3) -0.001(2) 0.000(2)
C22 0.016(3) 0.030(4) 0.021(3) -0.004(3) -0.005(2) 0.002(2)
C23 0.016(3) 0.033(4) 0.016(3) 0.000(3) -0.005(2) 0.009(3)
C31 0.032(3) 0.009(3) 0.031(3) -0.004(2) -0.008(3) 0.002(3)
C32 0.023(3) 0.033(4) 0.030(3) -0.002(3) -0.011(3) 0.007(3)
C33 0.022(3) 0.021(3) 0.033(3) 0.005(3) -0.004(3) 0.007(3)
C41 0.024(3) 0.022(4) 0.022(3) -0.006(3) 0.003(2) 0.002(2)
C42 0.024(3) 0.026(4) 0.028(4) -0.010(3) -0.004(2) 0.006(2)
C43 0.026(3) 0.010(3) 0.042(4) -0.002(4) 0.004(2) -0.002(2)
C51 0.027(3) 0.010(3) 0.029(3) -0.002(2) 0.007(3) 0.005(2)
C52 0.019(3) 0.027(4) 0.033(3) -0.004(3) 0.010(3) 0.002(3)
C53 0.023(3) 0.017(3) 0.026(3) 0.003(2) 0.003(3) -0.001(2)
C61 0.026(3) 0.011(3) 0.036(3) 0.006(3) -0.001(3) -0.002(2)
C62 0.018(3) 0.030(4) 0.036(4) 0.004(3) -0.007(3) -0.010(3)
C63 0.029(4) 0.026(4) 0.031(3) -0.012(3) 0.003(3) -0.009(3)
C71 0.038(4) 0.018(4) 0.024(4) -0.002(3) 0.001(3) -0.003(3)
C72 0.046(4) 0.007(3) 0.032(4) 0.005(3) 0.004(3) 0.001(3)
C73 0.032(3) 0.024(4) 0.026(4) 0.008(3) 0.000(2) -0.003(2)
C81 0.021(3) 0.015(3) 0.037(3) 0.002(3) 0.002(3) 0.001(2)
C82 0.016(3) 0.028(4) 0.032(3) 0.006(3) 0.002(3) 0.008(3)
C83 0.036(4) 0.018(3) 0.033(3) -0.002(3) 0.003(3) 0.006(3)

_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 O1 1.902(5) . ?
Ru1 N2A 2.038(5) . ?
Ru1 N1A 2.064(5) . ?
Ru1 N5A 2.083(5) . ?
Ru1 N3A 2.092(5) . ?
Ru1 N4A 2.105(6) . ?
Ru2 O1 1.887(5) . ?
Ru2 N1B 2.045(6) . ?
Ru2 N2B 2.064(6) . ?
Ru2 N6A 2.077(5) . ?
Ru2 N8A 2.104(5) . ?
Ru2 N7A 2.108(6) . ?
N1A C11 1.330(8) . ?
N1A N1B 1.366(8) . ?
N1B C13 1.352(9) . ?
N2A C21 1.341(8) . ?
N2A N2B 1.370(8) . ?
N2B C23 1.337(8) . ?
N3A C31 1.323(8) . ?
N3A N3B 1.372(8) . ?
N3B C33 1.342(8) . ?
N4A C41 1.330(9) . ?
N4A N4B 1.402(9) . ?
N4B C43 1.346(9) . ?
N5A C51 1.326(8) . ?
N5A N5B 1.364(8) . ?
N5B C53 1.329(8) . ?
N6A N6B 1.347(8) . ?
N6A C61 1.349(8) . ?
N6B C63 1.330(9) . ?
N7A C71 1.336(10) . ?
N7A N7B 1.359(8) . ?
N7B C73 1.318(10) . ?
N8A N8B 1.325(8) . ?
N8A C81 1.345(8) . ?
N8B C83 1.340(9) . ?
C11 C12 1.403(9) . ?
C12 C13 1.378(10) . ?
C21 C22 1.382(9) . ?
C22 C23 1.381(9) . ?
C31 C32 1.387(9) . ?
C32 C33 1.388(10) . ?
C41 C42 1.393(11) . ?
C42 C43 1.366(11) . ?
C51 C52 1.404(9) . ?
C52 C53 1.364(9) . ?
C61 C62 1.379(9) . ?
C62 C63 1.388(10) . ?
C71 C72 1.374(11) . ?
C72 C73 1.392(11) . ?
C81 C82 1.393(9) . ?
C82 C83 1.360(10) . ?
C10A C20A 1.593(10) . ?
C20A C30A 1.591(10) . ?
C30A C40A 1.589(10) . ?
C40A C50A 1.589(10) . ?
C50A C60A 1.588(10) . ?
C10B C20B 1.594(10) . ?
C20B C30B 1.588(10) . ?
C30B C40B 1.589(10) . ?
C40B C50B 1.590(10) . ?
C50B C60B 1.591(10) . ?

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
O1 Ru1 N2A 86.38(19) . . ?
O1 Ru1 N1A 86.75(18) . . ?
N2A Ru1 N1A 86.9(2) . . ?
O1 Ru1 N5A 87.87(19) . . ?
N2A Ru1 N5A 90.4(2) . . ?
N1A Ru1 N5A 174.1(2) . . ?
O1 Ru1 N3A 90.09(19) . . ?
N2A Ru1 N3A 176.2(2) . . ?
N1A Ru1 N3A 91.6(2) . . ?
N5A Ru1 N3A 90.7(2) . . ?
O1 Ru1 N4A 178.22(17) . . ?
N2A Ru1 N4A 92.0(2) . . ?
N1A Ru1 N4A 94.0(2) . . ?
N5A Ru1 N4A 91.3(2) . . ?
N3A Ru1 N4A 91.5(2) . . ?
O1 Ru2 N1B 85.6(2) . . ?
O1 Ru2 N2B 86.0(2) . . ?
N1B Ru2 N2B 88.6(3) . . ?
O1 Ru2 N6A 93.05(19) . . ?
N1B Ru2 N6A 89.5(2) . . ?
N2B Ru2 N6A 177.9(2) . . ?
O1 Ru2 N8A 92.63(19) . . ?
N1B Ru2 N8A 177.5(2) . . ?
N2B Ru2 N8A 89.6(2) . . ?
N6A Ru2 N8A 92.3(2) . . ?
O1 Ru2 N7A 175.1(2) . . ?
N1B Ru2 N7A 90.1(2) . . ?
N2B Ru2 N7A 91.5(2) . . ?
N6A Ru2 N7A 89.3(2) . . ?
N8A Ru2 N7A 91.5(2) . . ?
Ru2 O1 Ru1 114.6(3) . . ?
C11 N1A N1B 108.6(5) . . ?
C11 N1A Ru1 136.6(4) . . ?
N1B N1A Ru1 114.7(4) . . ?
C13 N1B N1A 108.0(5) . . ?
C13 N1B Ru2 134.1(5) . . ?
N1A N1B Ru2 117.9(4) . . ?
C21 N2A N2B 107.3(5) . . ?
C21 N2A Ru1 135.6(4) . . ?
N2B N2A Ru1 117.0(4) . . ?
C23 N2B N2A 108.3(5) . . ?
C23 N2B Ru2 136.0(5) . . ?
N2A N2B Ru2 115.6(4) . . ?
C31 N3A N3B 104.7(5) . . ?
C31 N3A Ru1 130.4(4) . . ?
N3B N3A Ru1 125.0(4) . . ?
C33 N3B N3A 111.4(5) . . ?
C41 N4A N4B 109.3(6) . . ?
C41 N4A Ru1 128.6(6) . . ?
N4B N4A Ru1 122.1(4) . . ?
C43 N4B N4A 105.2(6) . . ?
C51 N5A N5B 105.2(5) . . ?
C51 N5A Ru1 130.1(4) . . ?
N5B N5A Ru1 124.7(4) . . ?
C53 N5B N5A 110.7(5) . . ?
N6B N6A C61 108.5(5) . . ?
N6B N6A Ru2 124.2(4) . . ?
C61 N6A Ru2 127.3(4) . . ?
C63 N6B N6A 107.7(6) . . ?
C71 N7A N7B 105.2(6) . . ?
C71 N7A Ru2 135.0(5) . . ?
N7B N7A Ru2 119.8(5) . . ?
C73 N7B N7A 111.7(6) . . ?
N8B N8A C81 106.7(5) . . ?
N8B N8A Ru2 124.2(4) . . ?
C81 N8A Ru2 129.0(4) . . ?
N8A N8B C83 110.4(6) . . ?
N1A C11 C12 109.1(6) . . ?
C13 C12 C11 105.1(6) . . ?
N1B C13 C12 109.2(6) . . ?
N2A C21 C22 110.0(5) . . ?
C23 C22 C21 104.8(6) . . ?
N2B C23 C22 109.6(6) . . ?
N3A C31 C32 112.2(6) . . ?
C31 C32 C33 104.8(6) . . ?
N3B C33 C32 107.0(6) . . ?
N4A C41 C42 108.7(7) . . ?
C43 C42 C41 105.4(7) . . ?
N4B C43 C42 111.3(7) . . ?
N5A C51 C52 111.3(5) . . ?
C53 C52 C51 103.9(5) . . ?
N5B C53 C52 108.9(6) . . ?
N6A C61 C62 109.3(6) . . ?
C61 C62 C63 103.9(6) . . ?
N6B C63 C62 110.6(6) . . ?
N7A C71 C72 110.9(7) . . ?
C71 C72 C73 105.1(7) . . ?
N7B C73 C72 107.2(6) . . ?
N8A C81 C82 109.6(6) . . ?
C83 C82 C81 104.6(6) . . ?
N8B C83 C82 108.7(6) . . ?
C30A C20A C10A 109.3(10) . . ?
C40A C30A C20A 109.7(10) . . ?
C50A C40A C30A 109.9(10) . . ?
C60A C50A C40A 109.9(10) . . ?
C30B C20B C10B 109.6(10) . . ?
C20B C30B C40B 110.1(10) . . ?
C30B C40B C50B 109.8(10) . . ?
C40B C50B C60B 109.6(10) . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        66.01
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         2.500
_refine_diff_density_min         -0.994
_refine_diff_density_rms         0.132