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

data_global

_journal_coden_Cambridge         222

loop_
_publ_author_name
'Nicholas Fletcher'
'Naomi A. C. Baker'
'Aleksey V Chernikov'
'Peter N Horton'
'Mike Hursthouse'
'Neil McGaughey'

_publ_contact_author_name        'Nicholas Fletcher'
_publ_contact_author_email       N.FLETCHER@QUB.AC.UK

_publ_section_title              
;
The comparison of fac and mer ruthenium(II)
trischelate complexes in anion binding
;

# Attachment '2007src1188.cif'

data_2007src1188
_database_code_depnum_ccdc_archive 'CCDC 702283'

#Dr. N. Fletcher

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C78 H84 N12 O21 P2 Ru'
_chemical_formula_weight         1688.58

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'
P P 0.1023 0.0942 '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           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.8358(16)
_cell_length_b                   15.4583(17)
_cell_length_c                   19.865(3)
_cell_angle_alpha                67.525(7)
_cell_angle_beta                 88.438(5)
_cell_angle_gamma                86.237(7)
_cell_volume                     3917.6(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    3958
_cell_measurement_theta_min      2.910
_cell_measurement_theta_max      27.485

_exptl_crystal_description       'Cut Block'
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1756
_exptl_absorpt_coefficient_mu    0.323
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9562
_exptl_absorpt_correction_T_max  0.9872
_exptl_absorpt_process_details   'SADABS 2007/2 (Sheldrick, G.M., 2007)'

_exptl_special_details           
;
SADABS was used to perform the Absorption correction
Parameter refinement on 30577 reflections reduced R(int) from 0.1795 to 0.0773
Ratio of minimum to maximum apparent transmission: 0.599825
The given Tmin and Tmax were generated using the SHELX SIZE command
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_measurement_device_type  
'Bruker-Nonius APEX II CCD camera on \k-goniostat'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_detector_area_resol_mean '4096x4096pixels / 62x62mm'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            50187
_diffrn_reflns_av_R_equivalents  0.1039
_diffrn_reflns_av_sigmaI/netI    0.1483
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.06
_diffrn_reflns_theta_max         27.48
_reflns_number_total             15445
_reflns_number_gt                8744
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_cell_refinement       
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
#Although determined using DirAx, the cell is refined in the HKL
#package during data reduction
_computing_data_reduction        
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997a)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997b)'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

_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^)+(0.0251P)^2^+39.0312P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         15445
_refine_ls_number_parameters     1049
_refine_ls_number_restraints     91
_refine_ls_R_factor_all          0.1911
_refine_ls_R_factor_gt           0.1047
_refine_ls_wR_factor_ref         0.2339
_refine_ls_wR_factor_gt          0.1860
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.000
_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 0.71399(4) 0.16617(4) 0.07883(4) 0.02239(18) Uani 1 1 d . . .
C1 C 0.6190(5) 0.1240(5) -0.0404(4) 0.0241(18) Uani 1 1 d . . .
H1 H 0.6077 0.1901 -0.0635 0.029 Uiso 1 1 calc R . .
C2 C 0.5915(5) 0.0680(5) -0.0761(4) 0.0238(18) Uani 1 1 d . . .
C3 C 0.6123(5) -0.0277(5) -0.0433(5) 0.0275(19) Uani 1 1 d . . .
H3 H 0.5982 -0.0676 -0.0677 0.033 Uiso 1 1 calc R . .
C4 C 0.6531(5) -0.0642(5) 0.0240(5) 0.0253(18) Uani 1 1 d . . .
H4 H 0.6662 -0.1301 0.0474 0.030 Uiso 1 1 calc R . .
C5 C 0.6757(5) -0.0050(5) 0.0589(4) 0.0227(17) Uani 1 1 d . . .
C6 C 0.7149(5) -0.0370(5) 0.1326(4) 0.0239(18) Uani 1 1 d . . .
C7 C 0.7322(5) -0.1296(5) 0.1791(5) 0.0276(19) Uani 1 1 d . . .
H7 H 0.7216 -0.1781 0.1623 0.033 Uiso 1 1 calc R . .
C8 C 0.7639(6) -0.1526(6) 0.2484(5) 0.0293(19) Uani 1 1 d . . .
H8 H 0.7755 -0.2164 0.2797 0.035 Uiso 1 1 calc R . .
C9 C 0.7793(5) -0.0808(5) 0.2729(5) 0.0258(18) Uani 1 1 d . . .
C10 C 0.7644(5) 0.0108(5) 0.2234(4) 0.0247(18) Uani 1 1 d . . .
H10 H 0.7767 0.0601 0.2389 0.030 Uiso 1 1 calc R . .
C11 C 0.5466(5) 0.1100(6) -0.1497(5) 0.0284(19) Uani 1 1 d . . .
C12 C 0.4656(6) 0.2506(6) -0.2402(4) 0.0326(19) Uani 1 1 d U . .
H12A H 0.4004 0.2794 -0.2371 0.039 Uiso 1 1 calc R . .
H12B H 0.4599 0.2100 -0.2680 0.039 Uiso 1 1 calc R . .
C13 C 0.5327(6) 0.3267(6) -0.2799(5) 0.0372(18) Uani 1 1 d U . .
C14 C 0.5767(9) 0.3286(8) -0.3416(6) 0.066(3) Uani 1 1 d U . .
H14 H 0.5663 0.2810 -0.3593 0.080 Uiso 1 1 calc R . .
C15 C 0.6374(10) 0.4000(9) -0.3800(7) 0.085(3) Uani 1 1 d U . .
H15 H 0.6678 0.4014 -0.4238 0.102 Uiso 1 1 calc R . .
C16 C 0.6531(9) 0.4696(8) -0.3533(7) 0.071(3) Uani 1 1 d U . .
H16 H 0.6954 0.5178 -0.3783 0.085 Uiso 1 1 calc R . .
C17 C 0.6079(7) 0.4676(7) -0.2923(6) 0.049(2) Uani 1 1 d U . .
H17 H 0.6174 0.5154 -0.2745 0.058 Uiso 1 1 calc R . .
C18 C 0.5479(7) 0.3971(6) -0.2550(5) 0.0411(19) Uani 1 1 d U . .
H18 H 0.5165 0.3967 -0.2118 0.049 Uiso 1 1 calc R . .
C19 C 0.8157(6) -0.1030(6) 0.3478(5) 0.033(2) Uani 1 1 d . . .
C20 C 0.8101(7) -0.0567(6) 0.4519(5) 0.041(2) Uani 1 1 d . . .
H20A H 0.8560 -0.1124 0.4712 0.049 Uiso 1 1 calc R . .
H20B H 0.7509 -0.0705 0.4824 0.049 Uiso 1 1 calc R . .
C21 C 0.8553(6) 0.0256(6) 0.4598(5) 0.035(2) Uani 1 1 d . . .
C22 C 0.8691(7) 0.0254(7) 0.5280(5) 0.043(2) Uani 1 1 d . . .
H22 H 0.8480 -0.0253 0.5695 0.051 Uiso 1 1 calc R . .
C23 C 0.9130(8) 0.0974(8) 0.5376(6) 0.055(3) Uani 1 1 d . . .
H23 H 0.9221 0.0958 0.5853 0.066 Uiso 1 1 calc R . .
C24 C 0.9439(7) 0.1720(7) 0.4776(7) 0.053(3) Uani 1 1 d . . .
H24 H 0.9748 0.2214 0.4840 0.064 Uiso 1 1 calc R . .
C25 C 0.9295(7) 0.1741(7) 0.4088(6) 0.051(3) Uani 1 1 d . . .
H25 H 0.9496 0.2255 0.3674 0.061 Uiso 1 1 calc R . .
C26 C 0.8856(6) 0.1010(6) 0.4003(5) 0.041(2) Uani 1 1 d . . .
H26 H 0.8761 0.1026 0.3527 0.049 Uiso 1 1 calc R . .
N1 N 0.6608(4) 0.0888(4) 0.0251(4) 0.0233(15) Uani 1 1 d . . .
N2 N 0.7336(4) 0.0338(4) 0.1550(4) 0.0243(15) Uani 1 1 d . . .
N3 N 0.5002(4) 0.1932(4) -0.1665(4) 0.0275(16) Uani 1 1 d . . .
H3A H 0.4895 0.2149 -0.1318 0.033 Uiso 1 1 calc R . .
N4 N 0.7848(5) -0.0430(5) 0.3786(4) 0.0355(18) Uani 1 1 d . . .
H4A H 0.7477 0.0067 0.3532 0.043 Uiso 1 1 calc R . .
O1 O 0.5542(5) 0.0675(4) -0.1912(3) 0.0437(16) Uani 1 1 d . . .
O2 O 0.8693(4) -0.1731(4) 0.3777(3) 0.0404(15) Uani 1 1 d . . .
C31 C 0.8854(5) 0.1318(5) -0.0095(4) 0.0241(18) Uani 1 1 d . . .
H31 H 0.8423 0.0970 -0.0242 0.029 Uiso 1 1 calc R . .
C32 C 0.9750(5) 0.1449(5) -0.0418(5) 0.031(2) Uani 1 1 d . . .
C33 C 1.0395(6) 0.1949(6) -0.0183(5) 0.032(2) Uani 1 1 d . . .
H33 H 1.1027 0.2056 -0.0385 0.039 Uiso 1 1 calc R . .
C34 C 1.0087(6) 0.2277(6) 0.0344(5) 0.031(2) Uani 1 1 d . . .
H34 H 1.0513 0.2607 0.0513 0.038 Uiso 1 1 calc R . .
C35 C 0.9160(5) 0.2129(5) 0.0632(4) 0.0251(18) Uani 1 1 d . . .
C36 C 0.8764(6) 0.2486(5) 0.1172(4) 0.0250(18) Uani 1 1 d . . .
C37 C 0.9274(6) 0.2975(6) 0.1489(5) 0.032(2) Uani 1 1 d . . .
H37 H 0.9930 0.3102 0.1356 0.039 Uiso 1 1 calc R . .
C38 C 0.8831(6) 0.3278(6) 0.1994(4) 0.0296(19) Uani 1 1 d . . .
H38 H 0.9178 0.3624 0.2202 0.036 Uiso 1 1 calc R . .
C39 C 0.7878(6) 0.3080(5) 0.2201(5) 0.030(2) Uani 1 1 d . . .
C40 C 0.7411(6) 0.2600(5) 0.1843(4) 0.0261(18) Uani 1 1 d . . .
H40 H 0.6754 0.2466 0.1967 0.031 Uiso 1 1 calc R . .
C41 C 1.0060(6) 0.1074(6) -0.0987(5) 0.033(2) Uani 1 1 d . . .
C42 C 0.9589(7) 0.0977(7) -0.2133(6) 0.050(3) Uani 1 1 d . . .
H42A H 1.0300 0.0917 -0.2189 0.060 Uiso 1 1 calc R . .
H42B H 0.9334 0.1495 -0.2576 0.060 Uiso 1 1 calc R . .
C43 C 0.9169(6) 0.0073(6) -0.2092(5) 0.039(2) Uani 1 1 d . . .
C44 C 0.8466(6) -0.0344(6) -0.1593(5) 0.034(2) Uani 1 1 d . . .
H44 H 0.8245 -0.0075 -0.1255 0.041 Uiso 1 1 calc R . .
C45 C 0.8076(6) -0.1151(6) -0.1578(5) 0.042(2) Uani 1 1 d . . .
H45 H 0.7598 -0.1441 -0.1225 0.050 Uiso 1 1 calc R . .
C46 C 0.8379(6) -0.1529(6) -0.2070(5) 0.042(2) Uani 1 1 d . . .
H46 H 0.8102 -0.2077 -0.2067 0.050 Uiso 1 1 calc R . .
C47 C 0.9089(7) -0.1117(6) -0.2573(5) 0.043(2) Uani 1 1 d . . .
H47 H 0.9301 -0.1381 -0.2916 0.052 Uiso 1 1 calc R . .
C48 C 0.9486(7) -0.0325(6) -0.2574(5) 0.042(2) Uani 1 1 d . . .
H48 H 0.9985 -0.0051 -0.2912 0.051 Uiso 1 1 calc R . .
C49 C 0.7305(6) 0.3397(6) 0.2715(5) 0.032(2) Uani 1 1 d . . .
C50 C 0.6873(7) 0.4703(7) 0.3089(5) 0.043(2) Uani 1 1 d . . .
H50A H 0.6270 0.4369 0.3251 0.052 Uiso 1 1 calc R . .
H50B H 0.6689 0.5354 0.2757 0.052 Uiso 1 1 calc R . .
C51 C 0.7378(7) 0.4725(7) 0.3742(5) 0.042(2) Uani 1 1 d . . .
C52 C 0.7165(10) 0.5489(8) 0.3946(6) 0.070(3) Uani 1 1 d . . .
H52 H 0.6726 0.5986 0.3663 0.084 Uiso 1 1 calc R . .
C53 C 0.7589(11) 0.5526(10) 0.4556(7) 0.085(4) Uani 1 1 d . . .
H53 H 0.7432 0.6039 0.4699 0.102 Uiso 1 1 calc R . .
C54 C 0.8264(10) 0.4788(10) 0.4968(7) 0.079(4) Uani 1 1 d . . .
H54 H 0.8593 0.4825 0.5369 0.095 Uiso 1 1 calc R . .
C55 C 0.8432(9) 0.4035(10) 0.4785(7) 0.073(4) Uani 1 1 d . . .
H55 H 0.8860 0.3527 0.5066 0.088 Uiso 1 1 calc R . .
C56 C 0.7975(8) 0.4014(9) 0.4189(6) 0.062(3) Uani 1 1 d . . .
H56 H 0.8082 0.3468 0.4080 0.074 Uiso 1 1 calc R . .
N31 N 0.8543(4) 0.1643(4) 0.0413(4) 0.0270(16) Uani 1 1 d . . .
N32 N 0.7820(4) 0.2319(4) 0.1348(3) 0.0230(15) Uani 1 1 d . . .
N33 N 0.9384(5) 0.1234(5) -0.1512(4) 0.0392(19) Uani 1 1 d . . .
H33A H 0.8812 0.1497 -0.1473 0.047 Uiso 1 1 calc R . .
N34 N 0.7463(5) 0.4248(5) 0.2693(4) 0.0391(19) Uani 1 1 d . . .
H34A H 0.7946 0.4546 0.2426 0.047 Uiso 1 1 calc R . .
O31 O 1.0837(4) 0.0666(4) -0.0967(4) 0.0497(18) Uani 1 1 d . . .
O32 O 0.6717(5) 0.2883(4) 0.3127(3) 0.0448(16) Uani 1 1 d . . .
C61 C 0.7383(5) 0.3399(5) -0.0573(4) 0.0228(17) Uani 1 1 d . . .
H61 H 0.7983 0.3097 -0.0627 0.027 Uiso 1 1 calc R . .
C62 C 0.7131(5) 0.4280(5) -0.1078(4) 0.0225(17) Uani 1 1 d . . .
C63 C 0.6258(6) 0.4696(6) -0.1000(5) 0.031(2) Uani 1 1 d . . .
H63 H 0.6075 0.5310 -0.1334 0.038 Uiso 1 1 calc R . .
C64 C 0.5642(6) 0.4237(5) -0.0444(5) 0.0295(19) Uani 1 1 d . . .
H64 H 0.5020 0.4515 -0.0406 0.035 Uiso 1 1 calc R . .
C65 C 0.5937(5) 0.3364(5) 0.0062(4) 0.0226(17) Uani 1 1 d . . .
C66 C 0.5349(5) 0.2815(5) 0.0687(4) 0.0233(17) Uani 1 1 d . . .
C67 C 0.4460(6) 0.3134(6) 0.0877(5) 0.030(2) Uani 1 1 d . . .
H67 H 0.4164 0.3720 0.0571 0.036 Uiso 1 1 calc R . .
C68 C 0.4016(6) 0.2597(6) 0.1507(5) 0.0299(19) Uani 1 1 d . . .
H68 H 0.3421 0.2821 0.1649 0.036 Uiso 1 1 calc R . .
C69 C 0.4428(5) 0.1739(5) 0.1934(4) 0.0190(16) Uani 1 1 d . . .
C70 C 0.5288(5) 0.1423(6) 0.1708(4) 0.0277(19) Uani 1 1 d . . .
H70 H 0.5551 0.0809 0.1984 0.033 Uiso 1 1 calc R . .
C71 C 0.7868(5) 0.4692(5) -0.1659(4) 0.0240(18) Uani 1 1 d . . .
C72 C 0.8888(6) 0.5962(6) -0.2231(5) 0.032(2) Uani 1 1 d . . .
H72A H 0.9436 0.5483 -0.2113 0.039 Uiso 1 1 calc R . .
H72B H 0.9096 0.6500 -0.2129 0.039 Uiso 1 1 calc R . .
C73 C 0.8655(6) 0.6284(5) -0.3030(5) 0.0278(19) Uani 1 1 d . . .
C74 C 0.7855(6) 0.6892(6) -0.3315(5) 0.036(2) Uani 1 1 d . . .
H74 H 0.7447 0.7093 -0.3004 0.043 Uiso 1 1 calc R . .
C75 C 0.7651(8) 0.7205(7) -0.4041(6) 0.053(3) Uani 1 1 d . . .
H75 H 0.7091 0.7610 -0.4226 0.064 Uiso 1 1 calc R . .
C76 C 0.8233(9) 0.6947(8) -0.4507(6) 0.058(3) Uani 1 1 d . . .
H76 H 0.8095 0.7179 -0.5013 0.069 Uiso 1 1 calc R . .
C77 C 0.9033(9) 0.6337(8) -0.4219(6) 0.062(3) Uani 1 1 d . . .
H77 H 0.9440 0.6140 -0.4533 0.075 Uiso 1 1 calc R . .
C78 C 0.9250(7) 0.6008(7) -0.3481(6) 0.046(2) Uani 1 1 d . . .
H78 H 0.9805 0.5596 -0.3292 0.055 Uiso 1 1 calc R . .
C79 C 0.3987(5) 0.1195(5) 0.2653(4) 0.0252(18) Uani 1 1 d . . .
C80 C 0.3520(7) -0.0324(7) 0.3508(5) 0.050(3) Uani 1 1 d . . .
H80A H 0.2944 -0.0582 0.3385 0.060 Uiso 1 1 calc R . .
H80B H 0.3290 0.0067 0.3782 0.060 Uiso 1 1 calc R . .
C81 C 0.4162(7) -0.1125(7) 0.3997(5) 0.045(2) Uani 1 1 d . . .
C82 C 0.3774(8) -0.1817(7) 0.4593(5) 0.049(3) Uani 1 1 d . . .
H82 H 0.3097 -0.1777 0.4681 0.059 Uiso 1 1 calc R . .
C83 C 0.4327(9) -0.2556(8) 0.5060(6) 0.061(3) Uani 1 1 d . . .
H83 H 0.4035 -0.3013 0.5469 0.073 Uiso 1 1 calc R . .
C84 C 0.5311(8) -0.2642(8) 0.4937(6) 0.063(3) Uani 1 1 d . . .
H84 H 0.5701 -0.3157 0.5256 0.076 Uiso 1 1 calc R . .
C85 C 0.5716(8) -0.1960(7) 0.4340(5) 0.054(3) Uani 1 1 d . . .
H85 H 0.6392 -0.2004 0.4252 0.065 Uiso 1 1 calc R . .
C86 C 0.5155(7) -0.1225(6) 0.3875(5) 0.040(2) Uani 1 1 d . . .
H86 H 0.5445 -0.0774 0.3461 0.048 Uiso 1 1 calc R . .
N61 N 0.6811(4) 0.2951(4) -0.0006(4) 0.0244(15) Uani 1 1 d . . .
N62 N 0.5769(4) 0.1970(4) 0.1100(4) 0.0237(15) Uani 1 1 d . . .
N63 N 0.8070(4) 0.5569(4) -0.1767(4) 0.0279(16) Uani 1 1 d . . .
H63A H 0.7718 0.5898 -0.1563 0.033 Uiso 1 1 calc R . .
N64 N 0.3965(5) 0.0272(5) 0.2837(4) 0.0324(17) Uani 1 1 d . . .
H64A H 0.4228 0.0018 0.2543 0.039 Uiso 1 1 calc R . .
O61 O 0.8258(4) 0.4224(4) -0.1984(3) 0.0321(14) Uani 1 1 d . . .
O62 O 0.3666(4) 0.1608(4) 0.3041(3) 0.0369(15) Uani 1 1 d . . .
O101 O 0.8986(4) 0.4506(4) -0.0272(3) 0.0309(14) Uani 1 1 d . . .
H101 H 0.9574 0.4611 -0.0356 0.046 Uiso 1 1 calc R . .
O102 O 0.7671(4) 0.4619(4) 0.0521(3) 0.0293(13) Uani 1 1 d . . .
H102 H 0.7266 0.4977 0.0627 0.044 Uiso 1 1 calc R . .
O103 O 0.8072(4) 0.6074(4) -0.0534(3) 0.0322(14) Uani 1 1 d . . .
O104 O 0.9215(4) 0.5405(4) 0.0531(3) 0.0328(14) Uani 1 1 d . . .
P101 P 0.85045(15) 0.52039(15) 0.00494(12) 0.0268(5) Uani 1 1 d . . .
O111 O 0.7220(4) 0.7198(4) 0.0070(3) 0.0386(15) Uani 1 1 d . . .
H111 H 0.7466 0.6786 -0.0071 0.058 Uiso 1 1 calc R . .
O112 O 0.7133(4) 0.6809(4) 0.1417(3) 0.0364(15) Uani 1 1 d . . .
H112 H 0.7648 0.6467 0.1494 0.055 Uiso 1 1 calc R . .
O113 O 0.6497(4) 0.5705(4) 0.0905(3) 0.0318(14) Uani 1 1 d . . .
O114 O 0.5647(4) 0.7299(4) 0.0697(3) 0.0346(14) Uani 1 1 d . . .
P111 P 0.65634(16) 0.67213(15) 0.07666(13) 0.0298(5) Uani 1 1 d . . .
O201 O 0.8681(4) 0.5634(4) 0.1757(3) 0.0374(15) Uani 1 1 d D . .
H201 H 0.8899 0.5610 0.1357 0.056 Uiso 1 1 d D . .
H202 H 0.9139 0.5820 0.1937 0.056 Uiso 1 1 d D . .
O211 O 0.9943(4) 0.6456(5) 0.2295(4) 0.062(2) Uani 1 1 d D . .
H211 H 0.9925 0.6593 0.2676 0.094 Uiso 1 1 d D . .
H212 H 1.0438 0.6074 0.2348 0.094 Uiso 1 1 d D . .
O221 O 0.9580(7) 0.6648(5) 0.3630(5) 0.096(3) Uani 1 1 d D . .
H221 H 0.9596 0.6117 0.3980 0.144 Uiso 1 1 d D . .
H222 H 0.9297 0.7138 0.3674 0.144 Uiso 1 1 d D . .
O231 O 0.7635(5) 0.2473(4) 0.8174(4) 0.0531(18) Uani 1 1 d D . .
H231 H 0.7821 0.3018 0.8087 0.080 Uiso 1 1 d D . .
H232 H 0.7480 0.2453 0.7769 0.080 Uiso 1 1 d D . .
O241 O 0.6365(4) 0.1026(4) 0.3322(3) 0.0416(16) Uani 1 1 d D . .
H241 H 0.6663 0.1506 0.3286 0.062 Uiso 1 1 d D . .
H242 H 0.6014 0.0889 0.3703 0.062 Uiso 1 1 d D . .
O251 O 0.4695(7) 0.3200(8) 0.2987(9) 0.064(5) Uani 0.50 1 d PD . .
H251 H 0.4336 0.2767 0.3008 0.097 Uiso 0.50 1 d PD . .
H252 H 0.5278 0.2975 0.3035 0.097 Uiso 0.50 1 d PD . .
O261 O 0.5601(7) 0.4046(6) 0.1704(5) 0.031(3) Uani 0.50 1 d PD . .
H261 H 0.5845 0.4509 0.1375 0.047 Uiso 0.50 1 d PD . .
H262 H 0.5353 0.4230 0.2024 0.047 Uiso 0.50 1 d PD . .
O271 O 0.5124(5) 0.0708(9) 0.4410(9) 0.093(8) Uani 0.50 1 d PD . .
H271 H 0.4983 0.1142 0.4566 0.140 Uiso 0.50 1 d PD . .
H272 H 0.4624 0.0642 0.4199 0.140 Uiso 0.50 1 d PD . .
O281 O 0.4703(9) 0.0980(3) 0.4355(4) 0.078(6) Uani 0.50 1 d PD . .
H281 H 0.4278 0.1119 0.4620 0.116 Uiso 0.50 1 d PD . .
H282 H 0.4891 0.0408 0.4578 0.116 Uiso 0.50 1 d PD . .

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 0.0168(3) 0.0177(3) 0.0360(4) -0.0132(3) 0.0007(3) -0.0066(2)
C1 0.016(4) 0.023(4) 0.033(5) -0.011(4) 0.004(3) -0.006(3)
C2 0.022(4) 0.026(5) 0.030(5) -0.018(4) 0.008(3) -0.007(3)
C3 0.021(4) 0.025(5) 0.043(5) -0.018(4) 0.005(4) -0.010(3)
C4 0.023(4) 0.015(4) 0.043(5) -0.017(4) 0.010(4) -0.010(3)
C5 0.014(4) 0.020(4) 0.038(5) -0.015(4) 0.006(3) -0.005(3)
C6 0.017(4) 0.021(4) 0.038(5) -0.017(4) 0.004(3) -0.003(3)
C7 0.021(4) 0.014(4) 0.048(6) -0.011(4) 0.006(4) -0.010(3)
C8 0.034(5) 0.020(4) 0.033(5) -0.007(4) 0.004(4) -0.009(4)
C9 0.020(4) 0.018(4) 0.040(5) -0.012(4) 0.002(4) -0.005(3)
C10 0.025(4) 0.018(4) 0.031(5) -0.007(4) 0.003(4) -0.010(3)
C11 0.020(4) 0.028(5) 0.045(6) -0.021(4) 0.007(4) -0.009(4)
C12 0.032(4) 0.038(5) 0.031(4) -0.013(4) 0.003(3) -0.018(4)
C13 0.040(4) 0.037(4) 0.039(4) -0.017(3) 0.004(3) -0.021(3)
C14 0.093(6) 0.058(5) 0.061(5) -0.032(4) 0.037(5) -0.047(5)
C15 0.116(7) 0.074(6) 0.076(6) -0.036(5) 0.048(5) -0.054(5)
C16 0.090(6) 0.059(5) 0.072(6) -0.027(5) 0.027(5) -0.048(5)
C17 0.055(5) 0.037(4) 0.058(5) -0.020(4) 0.003(4) -0.025(4)
C18 0.042(4) 0.035(4) 0.048(5) -0.016(4) -0.003(4) -0.014(4)
C19 0.026(5) 0.034(5) 0.034(5) -0.006(4) 0.003(4) -0.015(4)
C20 0.059(6) 0.035(5) 0.028(5) -0.010(4) 0.004(4) -0.021(5)
C21 0.026(5) 0.035(5) 0.038(6) -0.008(4) 0.002(4) -0.006(4)
C22 0.045(6) 0.042(6) 0.043(6) -0.019(5) -0.002(5) -0.004(5)
C23 0.061(7) 0.070(8) 0.050(7) -0.042(6) -0.008(6) 0.001(6)
C24 0.047(6) 0.039(6) 0.084(9) -0.033(6) -0.012(6) -0.007(5)
C25 0.045(6) 0.048(6) 0.064(8) -0.023(6) 0.002(5) -0.015(5)
C26 0.042(5) 0.042(6) 0.050(6) -0.030(5) -0.002(5) -0.009(5)
N1 0.018(3) 0.015(3) 0.042(4) -0.017(3) 0.004(3) -0.008(3)
N2 0.013(3) 0.019(4) 0.040(4) -0.010(3) 0.000(3) -0.004(3)
N3 0.030(4) 0.025(4) 0.032(4) -0.014(3) 0.000(3) -0.009(3)
N4 0.042(4) 0.027(4) 0.034(4) -0.006(3) -0.005(3) -0.008(3)
O1 0.055(4) 0.047(4) 0.041(4) -0.030(3) 0.001(3) -0.005(3)
O2 0.044(4) 0.039(4) 0.035(4) -0.010(3) -0.003(3) -0.001(3)
C31 0.012(4) 0.017(4) 0.047(5) -0.016(4) 0.006(3) -0.006(3)
C32 0.019(4) 0.021(4) 0.052(6) -0.013(4) 0.003(4) -0.004(3)
C33 0.018(4) 0.029(5) 0.051(6) -0.015(4) 0.008(4) -0.011(4)
C34 0.025(4) 0.027(5) 0.037(5) -0.006(4) -0.010(4) -0.006(4)
C35 0.017(4) 0.017(4) 0.042(5) -0.011(4) -0.008(3) -0.005(3)
C36 0.028(4) 0.008(4) 0.036(5) -0.004(3) -0.007(4) -0.002(3)
C37 0.020(4) 0.030(5) 0.048(6) -0.015(4) 0.002(4) -0.012(4)
C38 0.031(5) 0.032(5) 0.030(5) -0.014(4) 0.004(4) -0.020(4)
C39 0.028(4) 0.018(4) 0.044(6) -0.011(4) -0.005(4) -0.007(4)
C40 0.022(4) 0.024(4) 0.033(5) -0.009(4) 0.005(4) -0.015(3)
C41 0.029(5) 0.018(4) 0.053(6) -0.014(4) 0.017(4) -0.012(4)
C42 0.044(6) 0.057(7) 0.060(7) -0.033(6) 0.033(5) -0.024(5)
C43 0.038(5) 0.038(6) 0.045(6) -0.019(5) 0.012(4) -0.022(4)
C44 0.032(5) 0.041(5) 0.035(5) -0.020(4) 0.012(4) -0.011(4)
C45 0.036(5) 0.044(6) 0.047(6) -0.019(5) 0.008(4) -0.017(5)
C46 0.034(5) 0.037(6) 0.063(7) -0.026(5) -0.003(5) -0.005(4)
C47 0.040(5) 0.045(6) 0.059(7) -0.035(5) 0.010(5) -0.006(5)
C48 0.046(6) 0.032(5) 0.049(6) -0.014(5) 0.002(5) -0.010(4)
C49 0.032(5) 0.030(5) 0.038(5) -0.017(4) -0.002(4) -0.011(4)
C50 0.044(6) 0.039(6) 0.052(6) -0.022(5) 0.002(5) -0.012(5)
C51 0.047(6) 0.048(6) 0.039(6) -0.022(5) 0.010(5) -0.023(5)
C52 0.104(10) 0.054(7) 0.062(8) -0.034(6) -0.007(7) -0.006(7)
C53 0.129(13) 0.076(10) 0.076(10) -0.053(8) -0.001(9) -0.035(9)
C54 0.083(10) 0.099(11) 0.065(9) -0.036(8) 0.001(7) -0.044(9)
C55 0.072(8) 0.094(10) 0.075(9) -0.054(8) -0.015(7) -0.005(7)
C56 0.055(7) 0.082(9) 0.072(8) -0.056(7) -0.005(6) -0.002(6)
N31 0.017(3) 0.023(4) 0.044(5) -0.015(3) 0.006(3) -0.003(3)
N32 0.020(3) 0.023(4) 0.029(4) -0.012(3) 0.006(3) -0.010(3)
N33 0.032(4) 0.046(5) 0.050(5) -0.028(4) 0.019(4) -0.020(4)
N34 0.038(4) 0.035(4) 0.051(5) -0.023(4) 0.015(4) -0.017(4)
O31 0.035(4) 0.034(4) 0.086(5) -0.030(4) 0.020(3) 0.000(3)
O32 0.053(4) 0.040(4) 0.048(4) -0.023(3) 0.018(3) -0.024(3)
C61 0.014(4) 0.021(4) 0.036(5) -0.014(4) 0.006(3) -0.005(3)
C62 0.021(4) 0.019(4) 0.037(5) -0.021(4) 0.006(3) -0.006(3)
C63 0.032(5) 0.018(4) 0.046(6) -0.014(4) 0.005(4) -0.008(4)
C64 0.018(4) 0.023(5) 0.050(6) -0.016(4) 0.007(4) -0.009(3)
C65 0.022(4) 0.015(4) 0.033(5) -0.011(4) 0.004(3) -0.006(3)
C66 0.028(4) 0.021(4) 0.023(4) -0.011(3) -0.003(3) -0.002(3)
C67 0.023(4) 0.023(5) 0.042(6) -0.011(4) -0.001(4) 0.002(4)
C68 0.022(4) 0.031(5) 0.038(5) -0.014(4) 0.004(4) -0.003(4)
C69 0.017(4) 0.019(4) 0.022(4) -0.009(3) 0.000(3) -0.004(3)
C70 0.022(4) 0.029(5) 0.034(5) -0.013(4) -0.005(4) -0.003(4)
C71 0.017(4) 0.014(4) 0.040(5) -0.011(4) -0.002(3) 0.001(3)
C72 0.025(4) 0.022(5) 0.050(6) -0.012(4) 0.005(4) -0.015(4)
C73 0.031(5) 0.020(4) 0.039(5) -0.017(4) 0.012(4) -0.013(4)
C74 0.043(5) 0.019(5) 0.046(6) -0.011(4) 0.010(4) -0.015(4)
C75 0.070(7) 0.033(6) 0.046(7) 0.001(5) -0.013(6) -0.020(5)
C76 0.096(9) 0.051(7) 0.027(6) -0.012(5) 0.010(6) -0.042(7)
C77 0.087(9) 0.056(8) 0.055(8) -0.030(6) 0.038(7) -0.042(7)
C78 0.047(6) 0.039(6) 0.058(7) -0.024(5) 0.012(5) -0.020(5)
C79 0.020(4) 0.025(5) 0.031(5) -0.011(4) 0.004(3) -0.001(3)
C80 0.043(6) 0.041(6) 0.047(6) 0.003(5) 0.020(5) -0.004(5)
C81 0.050(6) 0.040(6) 0.045(6) -0.016(5) 0.009(5) -0.013(5)
C82 0.054(6) 0.046(6) 0.041(6) -0.007(5) 0.012(5) -0.024(5)
C83 0.075(8) 0.056(7) 0.037(6) 0.000(5) -0.003(6) -0.022(6)
C84 0.053(7) 0.060(7) 0.053(7) 0.006(6) -0.021(6) -0.005(6)
C85 0.047(6) 0.055(7) 0.045(7) 0.001(5) -0.001(5) -0.025(5)
C86 0.049(6) 0.034(5) 0.034(6) -0.009(4) 0.011(4) -0.016(5)
N61 0.012(3) 0.020(4) 0.047(5) -0.019(3) 0.002(3) -0.002(3)
N62 0.026(4) 0.020(4) 0.032(4) -0.018(3) -0.003(3) -0.002(3)
N63 0.023(4) 0.022(4) 0.041(4) -0.014(3) 0.007(3) -0.005(3)
N64 0.032(4) 0.023(4) 0.043(5) -0.015(3) 0.015(3) -0.004(3)
O61 0.034(3) 0.024(3) 0.045(4) -0.019(3) 0.011(3) -0.008(3)
O62 0.041(4) 0.041(4) 0.035(4) -0.022(3) 0.009(3) -0.007(3)
O101 0.018(3) 0.035(3) 0.049(4) -0.026(3) -0.001(3) -0.005(3)
O102 0.023(3) 0.023(3) 0.046(4) -0.016(3) 0.004(3) -0.011(2)
O103 0.030(3) 0.026(3) 0.047(4) -0.021(3) 0.005(3) -0.003(3)
O104 0.026(3) 0.040(4) 0.041(4) -0.024(3) 0.006(3) -0.009(3)
P101 0.0232(11) 0.0243(12) 0.0401(14) -0.0193(10) 0.0012(9) -0.0074(9)
O111 0.045(4) 0.018(3) 0.058(4) -0.020(3) 0.015(3) -0.007(3)
O112 0.033(3) 0.035(4) 0.053(4) -0.029(3) -0.003(3) -0.001(3)
O113 0.027(3) 0.022(3) 0.050(4) -0.017(3) 0.008(3) -0.009(2)
O114 0.040(3) 0.021(3) 0.050(4) -0.021(3) 0.004(3) -0.007(3)
P111 0.0333(12) 0.0193(11) 0.0413(14) -0.0160(10) 0.0049(10) -0.0078(10)
O201 0.039(3) 0.038(4) 0.044(4) -0.023(3) 0.002(3) -0.014(3)
O211 0.038(4) 0.080(5) 0.096(6) -0.062(5) 0.000(4) -0.012(4)
O221 0.123(8) 0.082(6) 0.086(7) -0.039(5) 0.007(6) 0.019(6)
O231 0.055(4) 0.043(4) 0.071(5) -0.030(4) 0.010(4) -0.026(3)
O241 0.041(4) 0.034(4) 0.052(4) -0.017(3) 0.005(3) -0.016(3)
O251 0.047(8) 0.037(8) 0.133(14) -0.058(9) 0.030(9) -0.022(7)
O261 0.023(6) 0.013(6) 0.045(7) 0.007(5) -0.014(5) -0.015(5)
O271 0.050(14) 0.18(2) 0.106(17) -0.110(16) 0.052(10) -0.066(12)
O281 0.038(11) 0.149(18) 0.078(13) -0.073(13) 0.044(9) -0.063(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
Ru1 N2 2.033(6) . ?
Ru1 N61 2.046(6) . ?
Ru1 N32 2.049(6) . ?
Ru1 N1 2.061(6) . ?
Ru1 N62 2.061(6) . ?
Ru1 N31 2.063(6) . ?
C1 N1 1.334(9) . ?
C1 C2 1.388(10) . ?
C1 H1 0.9500 . ?
C2 C3 1.382(11) . ?
C2 C11 1.490(11) . ?
C3 C4 1.360(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.397(10) . ?
C4 H4 0.9500 . ?
C5 N1 1.350(9) . ?
C5 C6 1.461(11) . ?
C6 N2 1.371(9) . ?
C6 C7 1.385(10) . ?
C7 C8 1.360(11) . ?
C7 H7 0.9500 . ?
C8 C9 1.401(10) . ?
C8 H8 0.9500 . ?
C9 C10 1.386(10) . ?
C9 C19 1.488(11) . ?
C10 N2 1.340(10) . ?
C10 H10 0.9500 . ?
C11 O1 1.233(9) . ?
C11 N3 1.323(10) . ?
C12 N3 1.466(10) . ?
C12 C13 1.504(11) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.345(13) . ?
C13 C18 1.386(12) . ?
C14 C15 1.396(14) . ?
C14 H14 0.9500 . ?
C15 C16 1.398(15) . ?
C15 H15 0.9500 . ?
C16 C17 1.339(14) . ?
C16 H16 0.9500 . ?
C17 C18 1.377(12) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 O2 1.225(10) . ?
C19 N4 1.337(11) . ?
C20 N4 1.439(10) . ?
C20 C21 1.516(12) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.372(12) . ?
C21 C26 1.384(12) . ?
C22 C23 1.378(13) . ?
C22 H22 0.9500 . ?
C23 C24 1.385(15) . ?
C23 H23 0.9500 . ?
C24 C25 1.374(14) . ?
C24 H24 0.9500 . ?
C25 C26 1.385(12) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
N3 H3A 0.8800 . ?
N4 H4A 0.8800 . ?
C31 N31 1.339(10) . ?
C31 C32 1.370(10) . ?
C31 H31 0.9500 . ?
C32 C33 1.415(11) . ?
C32 C41 1.498(12) . ?
C33 C34 1.374(12) . ?
C33 H33 0.9500 . ?
C34 C35 1.387(11) . ?
C34 H34 0.9500 . ?
C35 N31 1.355(9) . ?
C35 C36 1.461(11) . ?
C36 N32 1.359(9) . ?
C36 C37 1.387(10) . ?
C37 C38 1.375(11) . ?
C37 H37 0.9500 . ?
C38 C39 1.388(11) . ?
C38 H38 0.9500 . ?
C39 C40 1.402(10) . ?
C39 C49 1.482(12) . ?
C40 N32 1.319(10) . ?
C40 H40 0.9500 . ?
C41 O31 1.203(9) . ?
C41 N33 1.360(11) . ?
C42 N33 1.449(11) . ?
C42 C43 1.521(12) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C48 1.373(12) . ?
C43 C44 1.373(11) . ?
C44 C45 1.381(12) . ?
C44 H44 0.9500 . ?
C45 C46 1.362(12) . ?
C45 H45 0.9500 . ?
C46 C47 1.382(13) . ?
C46 H46 0.9500 . ?
C47 C48 1.374(12) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 O32 1.231(10) . ?
C49 N34 1.332(10) . ?
C50 N34 1.447(11) . ?
C50 C51 1.504(12) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C56 1.362(14) . ?
C51 C52 1.400(13) . ?
C52 C53 1.384(15) . ?
C52 H52 0.9500 . ?
C53 C54 1.426(18) . ?
C53 H53 0.9500 . ?
C54 C55 1.351(16) . ?
C54 H54 0.9500 . ?
C55 C56 1.370(14) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
N33 H33A 0.8800 . ?
N34 H34A 0.8800 . ?
C61 N61 1.341(9) . ?
C61 C62 1.377(10) . ?
C61 H61 0.9500 . ?
C62 C63 1.363(10) . ?
C62 C71 1.495(11) . ?
C63 C64 1.371(11) . ?
C63 H63 0.9500 . ?
C64 C65 1.383(11) . ?
C64 H64 0.9500 . ?
C65 N61 1.357(9) . ?
C65 C66 1.468(11) . ?
C66 N62 1.350(9) . ?
C66 C67 1.392(10) . ?
C67 C68 1.364(11) . ?
C67 H67 0.9500 . ?
C68 C69 1.369(10) . ?
C68 H68 0.9500 . ?
C69 C70 1.384(10) . ?
C69 C79 1.491(11) . ?
C70 N62 1.366(10) . ?
C70 H70 0.9500 . ?
C71 O61 1.232(9) . ?
C71 N63 1.336(9) . ?
C72 N63 1.451(10) . ?
C72 C73 1.507(12) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C78 1.368(12) . ?
C73 C74 1.385(11) . ?
C74 C75 1.367(13) . ?
C74 H74 0.9500 . ?
C75 C76 1.365(15) . ?
C75 H75 0.9500 . ?
C76 C77 1.388(16) . ?
C76 H76 0.9500 . ?
C77 C78 1.391(14) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C79 O62 1.233(9) . ?
C79 N64 1.334(10) . ?
C80 N64 1.447(11) . ?
C80 C81 1.500(13) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C82 1.381(13) . ?
C81 C86 1.397(13) . ?
C82 C83 1.366(14) . ?
C82 H82 0.9500 . ?
C83 C84 1.383(15) . ?
C83 H83 0.9500 . ?
C84 C85 1.384(14) . ?
C84 H84 0.9500 . ?
C85 C86 1.367(13) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
N63 H63A 0.8800 . ?
N64 H64A 0.8800 . ?
O101 P101 1.557(5) . ?
O101 H101 0.8400 . ?
O102 P101 1.567(6) . ?
O102 H102 0.8400 . ?
O103 P101 1.501(6) . ?
O104 P101 1.515(6) . ?
O111 P111 1.588(6) . ?
O111 H111 0.8400 . ?
O112 P111 1.585(6) . ?
O112 H112 0.8400 . ?
O113 P111 1.496(5) . ?
O114 P111 1.481(6) . ?
O201 H201 0.8558 . ?
O201 H202 0.8528 . ?
O211 H211 0.8598 . ?
O211 H212 0.8562 . ?
O221 H221 0.8481 . ?
O221 H222 0.8632 . ?
O231 H231 0.8482 . ?
O231 H232 0.8506 . ?
O241 H241 0.8512 . ?
O241 H242 0.8512 . ?
O251 H251 0.8474 . ?
O251 H252 0.8491 . ?
O261 H261 0.8455 . ?
O261 H262 0.8463 . ?
O271 H271 0.8500 . ?
O271 H272 0.8500 . ?
O281 H281 0.8500 . ?
O281 H282 0.8500 . ?

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
N2 Ru1 N61 174.0(2) . . ?
N2 Ru1 N32 96.7(2) . . ?
N61 Ru1 N32 88.4(2) . . ?
N2 Ru1 N1 78.8(3) . . ?
N61 Ru1 N1 96.4(2) . . ?
N32 Ru1 N1 172.9(2) . . ?
N2 Ru1 N62 97.9(2) . . ?
N61 Ru1 N62 78.6(2) . . ?
N32 Ru1 N62 94.2(2) . . ?
N1 Ru1 N62 92.0(2) . . ?
N2 Ru1 N31 92.2(2) . . ?
N61 Ru1 N31 91.8(2) . . ?
N32 Ru1 N31 78.6(3) . . ?
N1 Ru1 N31 95.9(2) . . ?
N62 Ru1 N31 168.2(2) . . ?
N1 C1 C2 122.6(7) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C3 C2 C1 118.1(7) . . ?
C3 C2 C11 120.7(7) . . ?
C1 C2 C11 121.0(7) . . ?
C4 C3 C2 119.5(7) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 120.0(7) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
N1 C5 C4 120.4(7) . . ?
N1 C5 C6 115.1(6) . . ?
C4 C5 C6 124.6(7) . . ?
N2 C6 C7 120.0(7) . . ?
N2 C6 C5 114.4(7) . . ?
C7 C6 C5 125.6(7) . . ?
C8 C7 C6 121.3(7) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C7 C8 C9 119.2(7) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
C10 C9 C8 117.3(8) . . ?
C10 C9 C19 121.9(7) . . ?
C8 C9 C19 120.7(7) . . ?
N2 C10 C9 123.8(7) . . ?
N2 C10 H10 118.1 . . ?
C9 C10 H10 118.1 . . ?
O1 C11 N3 123.8(8) . . ?
O1 C11 C2 119.9(7) . . ?
N3 C11 C2 116.2(7) . . ?
N3 C12 C13 111.8(7) . . ?
N3 C12 H12A 109.2 . . ?
C13 C12 H12A 109.2 . . ?
N3 C12 H12B 109.2 . . ?
C13 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C14 C13 C18 119.0(9) . . ?
C14 C13 C12 120.1(8) . . ?
C18 C13 C12 120.9(8) . . ?
C13 C14 C15 120.7(10) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C14 C15 C16 119.4(11) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C17 C16 C15 119.4(10) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C16 C17 C18 120.7(9) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C17 C18 C13 120.7(9) . . ?
C17 C18 H18 119.6 . . ?
C13 C18 H18 119.6 . . ?
O2 C19 N4 124.2(8) . . ?
O2 C19 C9 120.3(8) . . ?
N4 C19 C9 115.5(7) . . ?
N4 C20 C21 114.9(7) . . ?
N4 C20 H20A 108.5 . . ?
C21 C20 H20A 108.5 . . ?
N4 C20 H20B 108.5 . . ?
C21 C20 H20B 108.5 . . ?
H20A C20 H20B 107.5 . . ?
C22 C21 C26 118.2(9) . . ?
C22 C21 C20 119.6(8) . . ?
C26 C21 C20 122.2(8) . . ?
C21 C22 C23 121.4(10) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C22 C23 C24 119.9(10) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C25 C24 C23 119.6(9) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C26 119.6(10) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C21 C26 C25 121.3(9) . . ?
C21 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C1 N1 C5 119.2(6) . . ?
C1 N1 Ru1 125.5(5) . . ?
C5 N1 Ru1 115.2(5) . . ?
C10 N2 C6 118.4(6) . . ?
C10 N2 Ru1 125.9(5) . . ?
C6 N2 Ru1 115.7(5) . . ?
C11 N3 C12 123.0(7) . . ?
C11 N3 H3A 118.5 . . ?
C12 N3 H3A 118.5 . . ?
C19 N4 C20 122.3(7) . . ?
C19 N4 H4A 118.8 . . ?
C20 N4 H4A 118.8 . . ?
N31 C31 C32 124.8(7) . . ?
N31 C31 H31 117.6 . . ?
C32 C31 H31 117.6 . . ?
C31 C32 C33 117.2(8) . . ?
C31 C32 C41 122.6(7) . . ?
C33 C32 C41 120.2(7) . . ?
C34 C33 C32 118.5(8) . . ?
C34 C33 H33 120.8 . . ?
C32 C33 H33 120.8 . . ?
C33 C34 C35 120.6(7) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
N31 C35 C34 121.0(7) . . ?
N31 C35 C36 115.0(7) . . ?
C34 C35 C36 124.0(7) . . ?
N32 C36 C37 120.3(7) . . ?
N32 C36 C35 114.9(6) . . ?
C37 C36 C35 124.8(7) . . ?
C38 C37 C36 120.1(7) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C38 C39 120.3(7) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C38 C39 C40 115.8(8) . . ?
C38 C39 C49 125.7(7) . . ?
C40 C39 C49 118.3(7) . . ?
N32 C40 C39 124.6(7) . . ?
N32 C40 H40 117.7 . . ?
C39 C40 H40 117.7 . . ?
O31 C41 N33 124.4(8) . . ?
O31 C41 C32 121.9(9) . . ?
N33 C41 C32 113.7(7) . . ?
N33 C42 C43 115.4(7) . . ?
N33 C42 H42A 108.4 . . ?
C43 C42 H42A 108.4 . . ?
N33 C42 H42B 108.4 . . ?
C43 C42 H42B 108.4 . . ?
H42A C42 H42B 107.5 . . ?
C48 C43 C44 119.1(8) . . ?
C48 C43 C42 119.3(8) . . ?
C44 C43 C42 121.6(8) . . ?
C43 C44 C45 120.7(8) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 H44 119.7 . . ?
C46 C45 C44 119.7(9) . . ?
C46 C45 H45 120.1 . . ?
C44 C45 H45 120.1 . . ?
C45 C46 C47 120.1(9) . . ?
C45 C46 H46 119.9 . . ?
C47 C46 H46 119.9 . . ?
C48 C47 C46 119.7(9) . . ?
C48 C47 H47 120.2 . . ?
C46 C47 H47 120.2 . . ?
C43 C48 C47 120.6(9) . . ?
C43 C48 H48 119.7 . . ?
C47 C48 H48 119.7 . . ?
O32 C49 N34 123.8(8) . . ?
O32 C49 C39 119.9(7) . . ?
N34 C49 C39 116.4(8) . . ?
N34 C50 C51 113.0(8) . . ?
N34 C50 H50A 109.0 . . ?
C51 C50 H50A 109.0 . . ?
N34 C50 H50B 109.0 . . ?
C51 C50 H50B 109.0 . . ?
H50A C50 H50B 107.8 . . ?
C56 C51 C52 117.1(10) . . ?
C56 C51 C50 124.3(9) . . ?
C52 C51 C50 118.4(10) . . ?
C53 C52 C51 120.5(12) . . ?
C53 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
C52 C53 C54 119.4(12) . . ?
C52 C53 H53 120.3 . . ?
C54 C53 H53 120.3 . . ?
C55 C54 C53 119.5(12) . . ?
C55 C54 H54 120.2 . . ?
C53 C54 H54 120.2 . . ?
C54 C55 C56 119.1(13) . . ?
C54 C55 H55 120.4 . . ?
C56 C55 H55 120.4 . . ?
C51 C56 C55 124.2(11) . . ?
C51 C56 H56 117.9 . . ?
C55 C56 H56 117.9 . . ?
C31 N31 C35 117.9(7) . . ?
C31 N31 Ru1 126.2(5) . . ?
C35 N31 Ru1 115.2(5) . . ?
C40 N32 C36 118.8(6) . . ?
C40 N32 Ru1 125.4(5) . . ?
C36 N32 Ru1 115.8(5) . . ?
C41 N33 C42 121.0(8) . . ?
C41 N33 H33A 119.5 . . ?
C42 N33 H33A 119.5 . . ?
C49 N34 C50 122.7(8) . . ?
C49 N34 H34A 118.6 . . ?
C50 N34 H34A 118.6 . . ?
N61 C61 C62 122.4(7) . . ?
N61 C61 H61 118.8 . . ?
C62 C61 H61 118.8 . . ?
C63 C62 C61 118.0(7) . . ?
C63 C62 C71 126.5(7) . . ?
C61 C62 C71 115.4(6) . . ?
C62 C63 C64 120.7(8) . . ?
C62 C63 H63 119.6 . . ?
C64 C63 H63 119.6 . . ?
C63 C64 C65 119.1(7) . . ?
C63 C64 H64 120.5 . . ?
C65 C64 H64 120.5 . . ?
N61 C65 C64 120.5(7) . . ?
N61 C65 C66 115.5(7) . . ?
C64 C65 C66 124.0(7) . . ?
N62 C66 C67 121.5(7) . . ?
N62 C66 C65 114.0(7) . . ?
C67 C66 C65 124.4(7) . . ?
C68 C67 C66 119.4(8) . . ?
C68 C67 H67 120.3 . . ?
C66 C67 H67 120.3 . . ?
C67 C68 C69 120.1(7) . . ?
C67 C68 H68 119.9 . . ?
C69 C68 H68 119.9 . . ?
C68 C69 C70 118.8(7) . . ?
C68 C69 C79 119.7(7) . . ?
C70 C69 C79 121.3(7) . . ?
N62 C70 C69 121.9(7) . . ?
N62 C70 H70 119.0 . . ?
C69 C70 H70 119.0 . . ?
O61 C71 N63 124.8(8) . . ?
O61 C71 C62 120.5(7) . . ?
N63 C71 C62 114.6(7) . . ?
N63 C72 C73 112.5(6) . . ?
N63 C72 H72A 109.1 . . ?
C73 C72 H72A 109.1 . . ?
N63 C72 H72B 109.1 . . ?
C73 C72 H72B 109.1 . . ?
H72A C72 H72B 107.8 . . ?
C78 C73 C74 119.7(9) . . ?
C78 C73 C72 120.2(8) . . ?
C74 C73 C72 120.0(7) . . ?
C75 C74 C73 120.4(9) . . ?
C75 C74 H74 119.8 . . ?
C73 C74 H74 119.8 . . ?
C76 C75 C74 121.4(11) . . ?
C76 C75 H75 119.3 . . ?
C74 C75 H75 119.3 . . ?
C75 C76 C77 118.1(10) . . ?
C75 C76 H76 121.0 . . ?
C77 C76 H76 121.0 . . ?
C76 C77 C78 121.4(10) . . ?
C76 C77 H77 119.3 . . ?
C78 C77 H77 119.3 . . ?
C73 C78 C77 119.1(10) . . ?
C73 C78 H78 120.5 . . ?
C77 C78 H78 120.5 . . ?
O62 C79 N64 123.7(8) . . ?
O62 C79 C69 119.5(7) . . ?
N64 C79 C69 116.8(7) . . ?
N64 C80 C81 115.3(8) . . ?
N64 C80 H80A 108.5 . . ?
C81 C80 H80A 108.5 . . ?
N64 C80 H80B 108.5 . . ?
C81 C80 H80B 108.5 . . ?
H80A C80 H80B 107.5 . . ?
C82 C81 C86 116.9(9) . . ?
C82 C81 C80 120.0(9) . . ?
C86 C81 C80 123.1(8) . . ?
C83 C82 C81 122.4(10) . . ?
C83 C82 H82 118.8 . . ?
C81 C82 H82 118.8 . . ?
C82 C83 C84 120.1(10) . . ?
C82 C83 H83 120.0 . . ?
C84 C83 H83 120.0 . . ?
C83 C84 C85 118.6(10) . . ?
C83 C84 H84 120.7 . . ?
C85 C84 H84 120.7 . . ?
C86 C85 C84 120.8(10) . . ?
C86 C85 H85 119.6 . . ?
C84 C85 H85 119.6 . . ?
C85 C86 C81 121.2(9) . . ?
C85 C86 H86 119.4 . . ?
C81 C86 H86 119.4 . . ?
C61 N61 C65 119.2(7) . . ?
C61 N61 Ru1 125.2(5) . . ?
C65 N61 Ru1 115.6(5) . . ?
C66 N62 C70 118.1(6) . . ?
C66 N62 Ru1 116.2(5) . . ?
C70 N62 Ru1 125.6(5) . . ?
C71 N63 C72 118.0(7) . . ?
C71 N63 H63A 121.0 . . ?
C72 N63 H63A 121.0 . . ?
C79 N64 C80 121.8(7) . . ?
C79 N64 H64A 119.1 . . ?
C80 N64 H64A 119.1 . . ?
P101 O101 H101 109.5 . . ?
P101 O102 H102 109.5 . . ?
O103 P101 O104 113.2(3) . . ?
O103 P101 O101 111.8(3) . . ?
O104 P101 O101 110.3(3) . . ?
O103 P101 O102 109.3(3) . . ?
O104 P101 O102 110.3(3) . . ?
O101 P101 O102 101.3(3) . . ?
P111 O111 H111 109.5 . . ?
P111 O112 H112 109.5 . . ?
O114 P111 O113 117.8(3) . . ?
O114 P111 O112 105.7(3) . . ?
O113 P111 O112 109.0(3) . . ?
O114 P111 O111 109.3(3) . . ?
O113 P111 O111 109.7(3) . . ?
O112 P111 O111 104.5(3) . . ?
H201 O201 H202 106.1 . . ?
H211 O211 H212 105.8 . . ?
H221 O221 H222 121.3 . . ?
H231 O231 H232 107.3 . . ?
H241 O241 H242 107.0 . . ?
H251 O251 H252 107.7 . . ?
H261 O261 H262 108.1 . . ?
H271 O271 H272 107.4 . . ?
H281 O281 H282 107.5 . . ?

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
N3 H3A O114 0.88 1.87 2.725(9) 165.0 2_665
N4 H4A O241 0.88 2.00 2.835(9) 157.8 .
N33 H33A O231 0.88 2.09 2.911(10) 155.7 1_554
N34 H34A O201 0.88 2.02 2.853(9) 158.3 .
N63 H63A O103 0.88 2.23 2.842(9) 125.9 .
N64 H64A O1 0.88 1.94 2.801(9) 164.2 2_655
O101 H101 O104 0.84 1.70 2.531(7) 168.0 2_765
O102 H102 O113 0.84 1.73 2.568(7) 175.3 .
O111 H111 O103 0.84 1.84 2.665(7) 169.1 .
O201 H201 O104 0.86 1.82 2.670(8) 170.1 .
O201 H202 O211 0.85 1.85 2.690(8) 167.2 .
O211 H211 O221 0.86 1.97 2.807(10) 163.1 .
O211 H212 O61 0.86 2.02 2.785(8) 149.0 2_765
O221 H222 O2 0.86 1.97 2.830(9) 178.2 1_565
O231 H231 O61 0.85 1.95 2.795(7) 172.9 1_556
O241 H241 O32 0.85 2.03 2.819(8) 153.1 .
O241 H242 O281 0.85 2.23 3.025(7) 156.1 .
O241 H242 O271 0.85 1.79 2.638(17) 171.0 .
O251 H251 O62 0.85 2.05 2.888(11) 170.9 .
O251 H252 O32 0.85 2.00 2.811(12) 160.6 .
O261 H261 O113 0.85 1.99 2.799(10) 159.9 .
O261 H262 O251 0.85 2.19 2.696(17) 118.4 .
O271 H272 O62 0.85 2.56 3.231(12) 136.5 .
O281 H282 O271 0.85 2.09 2.818(18) 143.4 2_656

_diffrn_measured_fraction_theta_max 0.862
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.862
_refine_diff_density_max         2.107
_refine_diff_density_min         -1.291
_refine_diff_density_rms         0.134