# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2008

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Hans-Joerg Schanz'
_publ_contact_author_email       HANS.SCHANZ@USM.EDU

_publ_section_title              
;
Olefin Metathesis Catalysts Bearing a pH-Responsive
NHC Ligand: A Feasible Approach to Catalyst Separation from RCM Products
;
loop_
_publ_author_name
'Hans-Joerg Schanz'
'Shawna L Balof'
'Nancy J Berger'
"Steven J P'Pool"
'Alan M Shiller'
;
E.J.Valente
;

# Attachment 'MC058.cif'

data_mc058
_database_code_depnum_ccdc_archive 'CCDC 690483'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H72 Cl2 N4 P1 Ru1'
_chemical_formula_sum            'C48 H71 Cl2 N4 P Ru'
_chemical_formula_weight         907.07

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1020 0.0940 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1480 0.1590 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2590 0.8360 '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                   9.6949(5)
_cell_length_b                   13.969(2)
_cell_length_c                   17.5080(7)
_cell_angle_alpha                99.287(7)
_cell_angle_beta                 99.451(4)
_cell_angle_gamma                90.001(7)
_cell_volume                     2307.4(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    14161
_cell_measurement_theta_min      2.9589
_cell_measurement_theta_max      30.5498

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             960
_exptl_absorpt_coefficient_mu    0.527
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.82462
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   'CrysAlis (Oxford Diffraction)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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  'Oxford Diffraction Gemini'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 16.0309
_diffrn_standards_number         2
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        1.6
_diffrn_reflns_number            32061
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0575
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.96
_diffrn_reflns_theta_max         30.69
_reflns_number_total             13966
_reflns_number_gt                9628
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis (Oxford Diffraction)'
_computing_cell_refinement       'CrysAlis (Oxford Diffraction)'
_computing_data_reduction        'CrysAlis (Oxford Diffraction)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    WinGX
_computing_publication_material  WinGX

_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^)+(0.0545P)^2^+0.0371P] 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         13966
_refine_ls_number_parameters     513
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0398
_refine_ls_wR_factor_ref         0.1083
_refine_ls_wR_factor_gt          0.0926
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_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
C1 C 0.7766(2) 0.15050(16) 0.23987(14) 0.0413(5) Uani 1 1 d . . .
C2 C 0.7280(3) 0.06820(17) 0.17755(17) 0.0520(6) Uani 1 1 d . . .
C3 C 0.5888(3) 0.0374(2) 0.1702(2) 0.0695(9) Uani 1 1 d . . .
H3A H 0.5338 0.0673 0.2055 0.083 Uiso 1 1 calc R . .
C4 C 0.5313(4) -0.0369(3) 0.1113(3) 0.1004(14) Uani 1 1 d . . .
H4A H 0.4380 -0.0560 0.1064 0.120 Uiso 1 1 calc R . .
C5 C 0.6128(5) -0.0819(3) 0.0604(3) 0.1181(18) Uani 1 1 d . . .
H5A H 0.5747 -0.1320 0.0209 0.142 Uiso 1 1 calc R . .
C6 C 0.7498(4) -0.0538(3) 0.0669(3) 0.1023(14) Uani 1 1 d . . .
H6A H 0.8044 -0.0853 0.0320 0.123 Uiso 1 1 calc R . .
C7 C 0.8078(3) 0.0211(2) 0.1251(2) 0.0761(9) Uani 1 1 d . . .
H7A H 0.9010 0.0399 0.1289 0.091 Uiso 1 1 calc R . .
C8 C 1.0317(2) 0.18030(14) 0.36282(12) 0.0325(4) Uani 1 1 d . . .
C9 C 1.2150(3) 0.15950(19) 0.46443(17) 0.0567(7) Uani 1 1 d . . .
H9A H 1.2360 0.1995 0.5158 0.068 Uiso 1 1 calc R . .
H9B H 1.2997 0.1286 0.4516 0.068 Uiso 1 1 calc R . .
C10 C 1.1017(3) 0.0860(2) 0.46175(18) 0.0619(8) Uani 1 1 d . . .
H10A H 1.1365 0.0206 0.4540 0.074 Uiso 1 1 calc R . .
H10B H 1.0616 0.0966 0.5095 0.074 Uiso 1 1 calc R . .
C11 C 1.2232(2) 0.30747(15) 0.40097(12) 0.0333(4) Uani 1 1 d . . .
C12 C 1.1915(2) 0.39059(16) 0.44940(13) 0.0371(5) Uani 1 1 d . . .
C13 C 1.2628(2) 0.47722(16) 0.45113(14) 0.0404(5) Uani 1 1 d . . .
H13A H 1.2388 0.5333 0.4820 0.048 Uiso 1 1 calc R . .
C14 C 1.3711(2) 0.48184(15) 0.40686(13) 0.0368(5) Uani 1 1 d . . .
C15 C 1.4066(2) 0.39559(15) 0.36378(13) 0.0372(5) Uani 1 1 d . . .
H15A H 1.4801 0.3965 0.3357 0.045 Uiso 1 1 calc R . .
C16 C 1.3364(2) 0.30785(15) 0.36101(13) 0.0356(5) Uani 1 1 d . . .
C17 C 1.0852(3) 0.3873(2) 0.50342(16) 0.0534(6) Uani 1 1 d . . .
H17A H 1.0806 0.4503 0.5342 0.064 Uiso 0.84(3) 1 calc PR . .
H17B H 1.1127 0.3409 0.5376 0.064 Uiso 0.84(3) 1 calc PR . .
H17C H 0.9951 0.3687 0.4727 0.064 Uiso 0.84(3) 1 calc PR . .
H17D H 1.0450 0.3230 0.4955 0.064 Uiso 0.16(3) 1 calc PR . .
H17E H 1.0129 0.4323 0.4921 0.064 Uiso 0.16(3) 1 calc PR . .
H17F H 1.1305 0.4046 0.5570 0.064 Uiso 0.16(3) 1 calc PR . .
C18 C 1.3902(2) 0.21678(17) 0.31850(16) 0.0489(6) Uani 1 1 d . . .
H18A H 1.4712 0.2325 0.2975 0.059 Uiso 0.51(3) 1 calc PR . .
H18B H 1.3188 0.1877 0.2764 0.059 Uiso 0.51(3) 1 calc PR . .
H18C H 1.4148 0.1720 0.3544 0.059 Uiso 0.51(3) 1 calc PR . .
H18D H 1.3320 0.1623 0.3214 0.059 Uiso 0.49(3) 1 calc PR . .
H18E H 1.4844 0.2071 0.3425 0.059 Uiso 0.49(3) 1 calc PR . .
H18F H 1.3884 0.2229 0.2645 0.059 Uiso 0.49(3) 1 calc PR . .
C19 C 1.5573(3) 0.56899(19) 0.36620(17) 0.0545(6) Uani 1 1 d . . .
H19A H 1.5941 0.6341 0.3727 0.065 Uiso 1 1 calc R . .
H19B H 1.5257 0.5456 0.3114 0.065 Uiso 1 1 calc R . .
H19C H 1.6291 0.5280 0.3863 0.065 Uiso 1 1 calc R . .
C20 C 1.4136(3) 0.65620(17) 0.45648(17) 0.0554(7) Uani 1 1 d . . .
H20A H 1.4728 0.7075 0.4485 0.067 Uiso 1 1 calc R . .
H20B H 1.4320 0.6483 0.5107 0.067 Uiso 1 1 calc R . .
H20C H 1.3174 0.6721 0.4426 0.067 Uiso 1 1 calc R . .
C21 C 0.8823(2) 0.03586(15) 0.36729(15) 0.0408(5) Uani 1 1 d . . .
C22 C 0.7600(2) 0.05113(16) 0.39837(15) 0.0457(6) Uani 1 1 d . . .
C23 C 0.6507(3) -0.0166(2) 0.37402(19) 0.0584(7) Uani 1 1 d . . .
H23A H 0.5682 -0.0059 0.3943 0.070 Uiso 1 1 calc R . .
C24 C 0.6608(3) -0.09974(19) 0.32036(19) 0.0614(8) Uani 1 1 d . . .
C25 C 0.7873(3) -0.11472(17) 0.29347(18) 0.0573(7) Uani 1 1 d . . .
H25A H 0.7976 -0.1713 0.2590 0.069 Uiso 1 1 calc R . .
C26 C 0.8988(3) -0.04854(17) 0.31613(16) 0.0493(6) Uani 1 1 d . . .
C27 C 0.7435(3) 0.1388(2) 0.45734(18) 0.0613(7) Uani 1 1 d . . .
H27A H 0.6522 0.1370 0.4716 0.074 Uiso 0.69(3) 1 calc PR . .
H27B H 0.7545 0.1963 0.4351 0.074 Uiso 0.69(3) 1 calc PR . .
H27C H 0.8133 0.1395 0.5032 0.074 Uiso 0.69(3) 1 calc PR . .
H27D H 0.8278 0.1782 0.4683 0.074 Uiso 0.31(3) 1 calc PR . .
H27E H 0.7255 0.1189 0.5048 0.074 Uiso 0.31(3) 1 calc PR . .
H27F H 0.6667 0.1757 0.4367 0.074 Uiso 0.31(3) 1 calc PR . .
C28 C 1.0320(3) -0.0667(2) 0.2850(2) 0.0733(9) Uani 1 1 d . . .
H28A H 1.0243 -0.1276 0.2500 0.088 Uiso 0.74(3) 1 calc PR . .
H28B H 1.1073 -0.0686 0.3277 0.088 Uiso 0.74(3) 1 calc PR . .
H28C H 1.0502 -0.0155 0.2571 0.088 Uiso 0.74(3) 1 calc PR . .
H28D H 1.0970 -0.0136 0.3065 0.088 Uiso 0.26(3) 1 calc PR . .
H28E H 1.0139 -0.0725 0.2288 0.088 Uiso 0.26(3) 1 calc PR . .
H28F H 1.0710 -0.1256 0.2994 0.088 Uiso 0.26(3) 1 calc PR . .
C29 C 0.4128(4) -0.1386(4) 0.3083(3) 0.134(2) Uani 1 1 d . . .
H29A H 0.3480 -0.1923 0.2887 0.161 Uiso 1 1 calc R . .
H29B H 0.3851 -0.0853 0.2812 0.161 Uiso 1 1 calc R . .
H29C H 0.4132 -0.1190 0.3635 0.161 Uiso 1 1 calc R . .
C30 C 0.5573(4) -0.2447(3) 0.2308(3) 0.1192(19) Uani 1 1 d . . .
H30A H 0.4741 -0.2851 0.2210 0.143 Uiso 1 1 calc R . .
H30B H 0.6375 -0.2829 0.2438 0.143 Uiso 1 1 calc R . .
H30C H 0.5655 -0.2176 0.1846 0.143 Uiso 1 1 calc R . .
C31 C 0.8998(2) 0.30041(17) 0.07429(14) 0.0436(5) Uani 1 1 d . . .
H31A H 0.9874 0.2669 0.0868 0.052 Uiso 1 1 calc R . .
C32 C 0.8016(3) 0.2217(2) 0.02258(17) 0.0635(7) Uani 1 1 d . . .
H32A H 0.7800 0.1738 0.0536 0.076 Uiso 1 1 calc R . .
H32B H 0.7147 0.2504 0.0025 0.076 Uiso 1 1 calc R . .
C33 C 0.8687(4) 0.1730(3) -0.0453(2) 0.0956(13) Uani 1 1 d . . .
H33A H 0.8036 0.1252 -0.0788 0.115 Uiso 1 1 calc R . .
H33B H 0.9511 0.1395 -0.0253 0.115 Uiso 1 1 calc R . .
C34 C 0.9101(4) 0.2465(3) -0.09315(19) 0.0980(13) Uani 1 1 d . . .
H34A H 0.9580 0.2139 -0.1341 0.118 Uiso 1 1 calc R . .
H34B H 0.8265 0.2747 -0.1181 0.118 Uiso 1 1 calc R . .
C35 C 1.0032(3) 0.3252(2) -0.04301(18) 0.0713(8) Uani 1 1 d . . .
H35A H 1.0232 0.3728 -0.0747 0.086 Uiso 1 1 calc R . .
H35B H 1.0911 0.2979 -0.0228 0.086 Uiso 1 1 calc R . .
C36 C 0.9371(3) 0.3748(2) 0.02508(16) 0.0554(6) Uani 1 1 d . . .
H36A H 0.8532 0.4069 0.0052 0.066 Uiso 1 1 calc R . .
H36B H 1.0018 0.4236 0.0577 0.066 Uiso 1 1 calc R . .
C37 C 0.6618(2) 0.37805(16) 0.15877(14) 0.0389(5) Uani 1 1 d . . .
H37A H 0.6469 0.4107 0.2105 0.047 Uiso 1 1 calc R . .
C38 C 0.5538(2) 0.29321(18) 0.13553(16) 0.0482(6) Uani 1 1 d . . .
H38A H 0.5625 0.2585 0.0840 0.058 Uiso 1 1 calc R . .
H38B H 0.5721 0.2484 0.1727 0.058 Uiso 1 1 calc R . .
C39 C 0.4053(2) 0.3304(2) 0.13444(18) 0.0577(7) Uani 1 1 d . . .
H39A H 0.3388 0.2764 0.1167 0.069 Uiso 1 1 calc R . .
H39B H 0.3939 0.3588 0.1873 0.069 Uiso 1 1 calc R . .
C40 C 0.3747(3) 0.4056(2) 0.08092(17) 0.0619(7) Uani 1 1 d . . .
H40A H 0.3783 0.3760 0.0272 0.074 Uiso 1 1 calc R . .
H40B H 0.2814 0.4296 0.0831 0.074 Uiso 1 1 calc R . .
C41 C 0.4804(2) 0.4891(2) 0.10563(17) 0.0569(7) Uani 1 1 d . . .
H41A H 0.4734 0.5208 0.1583 0.068 Uiso 1 1 calc R . .
H41B H 0.4602 0.5364 0.0706 0.068 Uiso 1 1 calc R . .
C42 C 0.6280(2) 0.45311(19) 0.10355(15) 0.0477(6) Uani 1 1 d . . .
H42A H 0.6945 0.5074 0.1196 0.057 Uiso 1 1 calc R . .
H42B H 0.6363 0.4238 0.0504 0.057 Uiso 1 1 calc R . .
C43 C 0.9389(2) 0.46169(15) 0.20287(13) 0.0364(5) Uani 1 1 d . . .
H43A H 0.9273 0.4936 0.1564 0.044 Uiso 1 1 calc R . .
C44 C 0.8863(3) 0.53177(16) 0.26679(14) 0.0438(5) Uani 1 1 d . . .
H44A H 0.9042 0.5066 0.3159 0.053 Uiso 1 1 calc R . .
H44B H 0.7861 0.5386 0.2529 0.053 Uiso 1 1 calc R . .
C45 C 0.9599(3) 0.63009(17) 0.27657(17) 0.0543(6) Uani 1 1 d . . .
H45A H 0.9360 0.6570 0.2285 0.065 Uiso 1 1 calc R . .
H45B H 0.9278 0.6740 0.3185 0.065 Uiso 1 1 calc R . .
C46 C 1.1177(3) 0.6221(2) 0.29557(19) 0.0643(8) Uani 1 1 d . . .
H46A H 1.1615 0.6848 0.2963 0.077 Uiso 1 1 calc R . .
H46B H 1.1424 0.6049 0.3475 0.077 Uiso 1 1 calc R . .
C47 C 1.1730(2) 0.5481(2) 0.23749(19) 0.0586(7) Uani 1 1 d . . .
H47A H 1.2719 0.5404 0.2552 0.070 Uiso 1 1 calc R . .
H47B H 1.1628 0.5709 0.1874 0.070 Uiso 1 1 calc R . .
C48 C 1.0968(2) 0.45003(17) 0.22649(16) 0.0453(5) Uani 1 1 d . . .
H48A H 1.1149 0.4236 0.2750 0.054 Uiso 1 1 calc R . .
H48B H 1.1314 0.4051 0.1861 0.054 Uiso 1 1 calc R . .
N1 N 0.99897(18) 0.10286(13) 0.39372(12) 0.0422(4) Uani 1 1 d . . .
N2 N 1.15511(18) 0.21701(13) 0.40458(11) 0.0385(4) Uani 1 1 d . . .
N3 N 1.4415(2) 0.56779(14) 0.40839(13) 0.0494(5) Uani 1 1 d . . .
N4 N 0.5493(3) -0.1669(2) 0.2957(2) 0.0976(11) Uani 1 1 d . . .
P1 P 0.84728(5) 0.34205(4) 0.17164(3) 0.03193(12) Uani 1 1 d . . .
Cl1 Cl 0.78769(6) 0.33616(4) 0.35259(3) 0.04193(13) Uani 1 1 d . . .
Cl2 Cl 1.08946(6) 0.16289(5) 0.19282(4) 0.05101(15) Uani 1 1 d . . .
Ru Ru 0.923998(16) 0.237312(11) 0.268604(10) 0.03162(6) Uani 1 1 d . . .
H1A H 0.707(2) 0.1680(16) 0.2700(13) 0.034(6) 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
C1 0.0384(11) 0.0413(12) 0.0447(14) 0.0127(10) 0.0032(10) 0.0035(9)
C2 0.0526(14) 0.0360(12) 0.0629(17) 0.0105(11) -0.0060(12) 0.0000(10)
C3 0.0586(16) 0.0538(16) 0.087(2) 0.0152(15) -0.0168(15) -0.0139(13)
C4 0.082(2) 0.073(2) 0.127(4) 0.011(2) -0.035(2) -0.031(2)
C5 0.111(3) 0.069(2) 0.138(4) -0.024(3) -0.047(3) -0.018(2)
C6 0.110(3) 0.070(2) 0.102(3) -0.029(2) -0.011(2) 0.007(2)
C7 0.0662(18) 0.0543(17) 0.092(3) -0.0109(16) -0.0118(17) 0.0031(14)
C8 0.0325(10) 0.0336(10) 0.0317(11) 0.0081(8) 0.0040(8) 0.0059(8)
C9 0.0505(14) 0.0579(15) 0.0617(17) 0.0365(13) -0.0168(12) -0.0083(11)
C10 0.0593(15) 0.0605(16) 0.0667(18) 0.0396(14) -0.0162(13) -0.0120(12)
C11 0.0304(10) 0.0359(10) 0.0328(11) 0.0095(8) -0.0008(8) 0.0005(8)
C12 0.0329(10) 0.0479(12) 0.0307(11) 0.0098(9) 0.0030(8) 0.0012(9)
C13 0.0400(11) 0.0399(12) 0.0403(13) 0.0044(9) 0.0061(9) 0.0037(9)
C14 0.0330(10) 0.0390(11) 0.0373(12) 0.0100(9) -0.0009(9) -0.0017(8)
C15 0.0292(10) 0.0436(12) 0.0407(12) 0.0107(10) 0.0075(9) -0.0010(8)
C16 0.0300(10) 0.0360(11) 0.0397(12) 0.0096(9) -0.0006(9) 0.0028(8)
C17 0.0460(13) 0.0612(16) 0.0555(16) 0.0084(13) 0.0165(12) -0.0004(11)
C18 0.0425(12) 0.0391(12) 0.0659(17) 0.0065(11) 0.0130(11) 0.0062(10)
C19 0.0532(14) 0.0529(15) 0.0593(17) 0.0159(12) 0.0084(12) -0.0138(12)
C20 0.0602(15) 0.0384(13) 0.0611(17) 0.0012(11) -0.0024(13) -0.0084(11)
C21 0.0386(11) 0.0311(10) 0.0554(14) 0.0192(10) 0.0034(10) -0.0001(8)
C22 0.0468(13) 0.0381(12) 0.0585(16) 0.0233(11) 0.0120(11) 0.0089(10)
C23 0.0394(13) 0.0552(16) 0.090(2) 0.0365(15) 0.0124(13) 0.0011(11)
C24 0.0523(15) 0.0442(14) 0.087(2) 0.0266(14) -0.0062(14) -0.0109(12)
C25 0.0685(17) 0.0319(12) 0.0674(18) 0.0067(11) 0.0013(14) 0.0020(11)
C26 0.0474(13) 0.0350(12) 0.0661(17) 0.0131(11) 0.0065(12) 0.0062(10)
C27 0.0737(18) 0.0540(16) 0.0643(19) 0.0204(14) 0.0245(15) 0.0147(13)
C28 0.0648(18) 0.0627(19) 0.092(3) 0.0050(17) 0.0189(17) 0.0156(15)
C29 0.064(2) 0.127(4) 0.208(6) 0.040(4) 0.004(3) -0.043(2)
C30 0.123(4) 0.061(2) 0.153(5) 0.015(3) -0.035(3) -0.039(2)
C31 0.0431(12) 0.0442(12) 0.0451(14) 0.0071(10) 0.0120(10) 0.0040(10)
C32 0.0681(17) 0.0621(17) 0.0577(18) -0.0093(13) 0.0219(14) -0.0161(14)
C33 0.110(3) 0.086(2) 0.084(3) -0.034(2) 0.042(2) -0.031(2)
C34 0.121(3) 0.128(3) 0.0428(18) -0.0163(19) 0.0357(19) -0.030(3)
C35 0.081(2) 0.083(2) 0.0525(18) 0.0022(15) 0.0260(16) -0.0123(17)
C36 0.0594(15) 0.0617(16) 0.0500(16) 0.0169(13) 0.0156(12) -0.0029(12)
C37 0.0291(10) 0.0441(12) 0.0434(13) 0.0138(10) -0.0011(9) 0.0030(8)
C38 0.0350(11) 0.0524(14) 0.0563(16) 0.0082(12) 0.0056(10) -0.0008(10)
C39 0.0301(11) 0.0700(18) 0.075(2) 0.0205(15) 0.0053(12) -0.0032(11)
C40 0.0338(12) 0.094(2) 0.0581(17) 0.0204(15) -0.0009(11) 0.0114(13)
C41 0.0454(13) 0.0703(17) 0.0608(17) 0.0327(14) 0.0044(12) 0.0167(12)
C42 0.0381(12) 0.0605(15) 0.0492(15) 0.0284(12) 0.0019(10) 0.0055(10)
C43 0.0301(10) 0.0404(11) 0.0411(12) 0.0134(9) 0.0061(9) 0.0022(8)
C44 0.0503(13) 0.0412(12) 0.0410(13) 0.0053(10) 0.0120(11) -0.0009(10)
C45 0.0610(15) 0.0353(12) 0.0659(18) 0.0110(11) 0.0059(13) 0.0005(11)
C46 0.0603(16) 0.0475(15) 0.078(2) 0.0168(14) -0.0143(15) -0.0157(12)
C47 0.0345(12) 0.0595(16) 0.081(2) 0.0208(15) -0.0035(12) -0.0071(11)
C48 0.0324(11) 0.0474(13) 0.0560(15) 0.0130(11) 0.0027(10) 0.0029(9)
N1 0.0370(9) 0.0378(10) 0.0513(12) 0.0188(8) -0.0057(8) -0.0055(7)
N2 0.0349(9) 0.0373(9) 0.0434(11) 0.0169(8) -0.0035(8) -0.0019(7)
N3 0.0497(11) 0.0405(11) 0.0577(14) 0.0050(9) 0.0112(10) -0.0082(9)
N4 0.0688(17) 0.0655(18) 0.154(3) 0.0319(19) -0.0097(18) -0.0279(14)
P1 0.0290(2) 0.0363(3) 0.0309(3) 0.0091(2) 0.0027(2) 0.0026(2)
Cl1 0.0440(3) 0.0450(3) 0.0413(3) 0.0136(2) 0.0138(2) 0.0125(2)
Cl2 0.0408(3) 0.0644(4) 0.0492(4) 0.0105(3) 0.0106(3) 0.0174(3)
Ru 0.02823(9) 0.03076(9) 0.03655(10) 0.01018(7) 0.00276(6) 0.00186(6)

_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
C1 C2 1.470(3) . ?
C1 Ru 1.826(2) . ?
C2 C7 1.383(4) . ?
C2 C3 1.396(4) . ?
C3 C4 1.386(5) . ?
C4 C5 1.365(6) . ?
C5 C6 1.366(6) . ?
C6 C7 1.385(4) . ?
C8 N1 1.345(3) . ?
C8 N2 1.349(3) . ?
C8 Ru 2.0746(19) . ?
C9 N2 1.467(3) . ?
C9 C10 1.493(3) . ?
C10 N1 1.472(3) . ?
C11 C12 1.389(3) . ?
C11 C16 1.395(3) . ?
C11 N2 1.441(3) . ?
C12 C13 1.387(3) . ?
C12 C17 1.514(3) . ?
C13 C14 1.411(3) . ?
C14 N3 1.375(3) . ?
C14 C15 1.390(3) . ?
C15 C16 1.392(3) . ?
C16 C18 1.506(3) . ?
C19 N3 1.443(3) . ?
C20 N3 1.430(3) . ?
C21 C22 1.386(3) . ?
C21 C26 1.387(3) . ?
C21 N1 1.435(3) . ?
C22 C23 1.386(3) . ?
C22 C27 1.496(4) . ?
C23 C24 1.385(4) . ?
C24 C25 1.389(4) . ?
C24 N4 1.396(3) . ?
C25 C26 1.386(3) . ?
C26 C28 1.489(4) . ?
C29 N4 1.423(5) . ?
C30 N4 1.452(5) . ?
C31 C32 1.526(3) . ?
C31 C36 1.531(3) . ?
C31 P1 1.862(2) . ?
C32 C33 1.515(4) . ?
C33 C34 1.518(5) . ?
C34 C35 1.490(4) . ?
C35 C36 1.516(4) . ?
C37 C42 1.538(3) . ?
C37 C38 1.540(3) . ?
C37 P1 1.855(2) . ?
C38 C39 1.529(3) . ?
C39 C40 1.515(4) . ?
C40 C41 1.513(4) . ?
C41 C42 1.521(3) . ?
C43 C44 1.518(3) . ?
C43 C48 1.535(3) . ?
C43 P1 1.851(2) . ?
C44 C45 1.520(3) . ?
C45 C46 1.519(4) . ?
C46 C47 1.493(4) . ?
C47 C48 1.526(3) . ?
P1 Ru 2.4419(6) . ?
Cl1 Ru 2.4080(6) . ?
Cl2 Ru 2.3809(6) . ?

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
C2 C1 Ru 138.6(2) . . ?
C7 C2 C3 118.0(3) . . ?
C7 C2 C1 125.4(2) . . ?
C3 C2 C1 116.6(3) . . ?
C4 C3 C2 121.1(4) . . ?
C5 C4 C3 119.5(4) . . ?
C4 C5 C6 120.6(3) . . ?
C5 C6 C7 120.4(4) . . ?
C2 C7 C6 120.5(3) . . ?
N1 C8 N2 106.79(16) . . ?
N1 C8 Ru 129.47(15) . . ?
N2 C8 Ru 123.74(14) . . ?
N2 C9 C10 103.17(18) . . ?
N1 C10 C9 102.87(18) . . ?
C12 C11 C16 120.45(19) . . ?
C12 C11 N2 118.47(19) . . ?
C16 C11 N2 120.01(19) . . ?
C13 C12 C11 119.6(2) . . ?
C13 C12 C17 119.2(2) . . ?
C11 C12 C17 121.1(2) . . ?
C12 C13 C14 121.2(2) . . ?
N3 C14 C15 121.5(2) . . ?
N3 C14 C13 121.2(2) . . ?
C15 C14 C13 117.29(19) . . ?
C14 C15 C16 122.5(2) . . ?
C15 C16 C11 118.5(2) . . ?
C15 C16 C18 118.6(2) . . ?
C11 C16 C18 122.79(19) . . ?
C22 C21 C26 120.7(2) . . ?
C22 C21 N1 120.2(2) . . ?
C26 C21 N1 118.8(2) . . ?
C21 C22 C23 119.0(3) . . ?
C21 C22 C27 121.5(2) . . ?
C23 C22 C27 119.5(2) . . ?
C24 C23 C22 122.0(2) . . ?
C23 C24 C25 117.3(2) . . ?
C23 C24 N4 121.4(3) . . ?
C25 C24 N4 121.3(3) . . ?
C26 C25 C24 122.5(3) . . ?
C25 C26 C21 118.4(2) . . ?
C25 C26 C28 120.8(3) . . ?
C21 C26 C28 120.8(2) . . ?
C32 C31 C36 109.7(2) . . ?
C32 C31 P1 113.20(17) . . ?
C36 C31 P1 120.03(18) . . ?
C33 C32 C31 110.4(2) . . ?
C32 C33 C34 111.2(3) . . ?
C35 C34 C33 111.4(3) . . ?
C34 C35 C36 111.7(3) . . ?
C35 C36 C31 110.3(2) . . ?
C42 C37 C38 110.01(18) . . ?
C42 C37 P1 113.86(15) . . ?
C38 C37 P1 115.06(15) . . ?
C39 C38 C37 110.7(2) . . ?
C40 C39 C38 111.5(2) . . ?
C41 C40 C39 110.4(2) . . ?
C40 C41 C42 110.6(2) . . ?
C41 C42 C37 110.22(19) . . ?
C44 C43 C48 109.06(19) . . ?
C44 C43 P1 117.29(15) . . ?
C48 C43 P1 111.02(15) . . ?
C43 C44 C45 109.7(2) . . ?
C46 C45 C44 111.4(2) . . ?
C47 C46 C45 112.3(2) . . ?
C46 C47 C48 112.0(2) . . ?
C47 C48 C43 110.03(19) . . ?
C8 N1 C21 128.39(18) . . ?
C8 N1 C10 113.36(17) . . ?
C21 N1 C10 118.21(17) . . ?
C8 N2 C11 127.41(16) . . ?
C8 N2 C9 113.24(17) . . ?
C11 N2 C9 119.08(17) . . ?
C14 N3 C20 122.6(2) . . ?
C14 N3 C19 119.8(2) . . ?
C20 N3 C19 117.3(2) . . ?
C24 N4 C29 119.2(3) . . ?
C24 N4 C30 119.0(3) . . ?
C29 N4 C30 116.5(3) . . ?
C43 P1 C37 101.24(10) . . ?
C43 P1 C31 102.36(10) . . ?
C37 P1 C31 110.17(11) . . ?
C43 P1 Ru 109.37(7) . . ?
C37 P1 Ru 117.88(7) . . ?
C31 P1 Ru 113.88(8) . . ?
C1 Ru C8 99.49(9) . . ?
C1 Ru Cl2 101.78(8) . . ?
C8 Ru Cl2 87.52(6) . . ?
C1 Ru Cl1 88.56(8) . . ?
C8 Ru Cl1 91.45(6) . . ?
Cl2 Ru Cl1 169.64(2) . . ?
C1 Ru P1 96.83(7) . . ?
C8 Ru P1 163.50(6) . . ?
Cl2 Ru P1 91.46(2) . . ?
Cl1 Ru P1 86.60(2) . . ?

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
Ru C1 C2 C7 12.9(4) . . . . ?
Ru C1 C2 C3 -165.4(2) . . . . ?
C7 C2 C3 C4 -1.2(4) . . . . ?
C1 C2 C3 C4 177.3(3) . . . . ?
C2 C3 C4 C5 1.1(6) . . . . ?
C3 C4 C5 C6 -0.4(7) . . . . ?
C4 C5 C6 C7 -0.4(7) . . . . ?
C3 C2 C7 C6 0.4(5) . . . . ?
C1 C2 C7 C6 -177.9(3) . . . . ?
C5 C6 C7 C2 0.3(6) . . . . ?
N2 C9 C10 N1 7.1(3) . . . . ?
C16 C11 C12 C13 7.3(3) . . . . ?
N2 C11 C12 C13 175.47(18) . . . . ?
C16 C11 C12 C17 -169.7(2) . . . . ?
N2 C11 C12 C17 -1.5(3) . . . . ?
C11 C12 C13 C14 -2.5(3) . . . . ?
C17 C12 C13 C14 174.5(2) . . . . ?
C12 C13 C14 N3 179.8(2) . . . . ?
C12 C13 C14 C15 -2.2(3) . . . . ?
N3 C14 C15 C16 -179.6(2) . . . . ?
C13 C14 C15 C16 2.4(3) . . . . ?
C14 C15 C16 C11 2.2(3) . . . . ?
C14 C15 C16 C18 -174.8(2) . . . . ?
C12 C11 C16 C15 -7.1(3) . . . . ?
N2 C11 C16 C15 -175.09(18) . . . . ?
C12 C11 C16 C18 169.8(2) . . . . ?
N2 C11 C16 C18 1.7(3) . . . . ?
C26 C21 C22 C23 -3.8(3) . . . . ?
N1 C21 C22 C23 -177.6(2) . . . . ?
C26 C21 C22 C27 176.2(2) . . . . ?
N1 C21 C22 C27 2.5(3) . . . . ?
C21 C22 C23 C24 0.9(4) . . . . ?
C27 C22 C23 C24 -179.1(2) . . . . ?
C22 C23 C24 C25 2.1(4) . . . . ?
C22 C23 C24 N4 -179.3(3) . . . . ?
C23 C24 C25 C26 -2.4(4) . . . . ?
N4 C24 C25 C26 179.0(3) . . . . ?
C24 C25 C26 C21 -0.3(4) . . . . ?
C24 C25 C26 C28 -179.1(3) . . . . ?
C22 C21 C26 C25 3.5(4) . . . . ?
N1 C21 C26 C25 177.4(2) . . . . ?
C22 C21 C26 C28 -177.8(2) . . . . ?
N1 C21 C26 C28 -3.9(4) . . . . ?
C36 C31 C32 C33 57.7(3) . . . . ?
P1 C31 C32 C33 -165.2(2) . . . . ?
C31 C32 C33 C34 -56.7(4) . . . . ?
C32 C33 C34 C35 55.5(5) . . . . ?
C33 C34 C35 C36 -55.6(4) . . . . ?
C34 C35 C36 C31 56.9(4) . . . . ?
C32 C31 C36 C35 -57.5(3) . . . . ?
P1 C31 C36 C35 168.83(19) . . . . ?
C42 C37 C38 C39 -55.4(3) . . . . ?
P1 C37 C38 C39 174.41(18) . . . . ?
C37 C38 C39 C40 55.6(3) . . . . ?
C38 C39 C40 C41 -57.0(3) . . . . ?
C39 C40 C41 C42 58.6(3) . . . . ?
C40 C41 C42 C37 -59.2(3) . . . . ?
C38 C37 C42 C41 57.3(3) . . . . ?
P1 C37 C42 C41 -171.85(18) . . . . ?
C48 C43 C44 C45 60.6(2) . . . . ?
P1 C43 C44 C45 -172.16(16) . . . . ?
C43 C44 C45 C46 -57.4(3) . . . . ?
C44 C45 C46 C47 53.3(3) . . . . ?
C45 C46 C47 C48 -52.5(3) . . . . ?
C46 C47 C48 C43 55.7(3) . . . . ?
C44 C43 C48 C47 -59.6(3) . . . . ?
P1 C43 C48 C47 169.69(18) . . . . ?
N2 C8 N1 C21 -176.1(2) . . . . ?
Ru C8 N1 C21 2.9(4) . . . . ?
N2 C8 N1 C10 1.8(3) . . . . ?
Ru C8 N1 C10 -179.21(19) . . . . ?
C22 C21 N1 C8 -93.1(3) . . . . ?
C26 C21 N1 C8 93.0(3) . . . . ?
C22 C21 N1 C10 89.1(3) . . . . ?
C26 C21 N1 C10 -84.8(3) . . . . ?
C9 C10 N1 C8 -5.9(3) . . . . ?
C9 C10 N1 C21 172.2(2) . . . . ?
N1 C8 N2 C11 -170.6(2) . . . . ?
Ru C8 N2 C11 10.3(3) . . . . ?
N1 C8 N2 C9 3.4(3) . . . . ?
Ru C8 N2 C9 -175.69(18) . . . . ?
C12 C11 N2 C8 88.6(3) . . . . ?
C16 C11 N2 C8 -103.2(3) . . . . ?
C12 C11 N2 C9 -85.1(3) . . . . ?
C16 C11 N2 C9 83.2(3) . . . . ?
C10 C9 N2 C8 -6.9(3) . . . . ?
C10 C9 N2 C11 167.7(2) . . . . ?
C15 C14 N3 C20 -175.5(2) . . . . ?
C13 C14 N3 C20 2.4(3) . . . . ?
C15 C14 N3 C19 -1.6(3) . . . . ?
C13 C14 N3 C19 176.3(2) . . . . ?
C23 C24 N4 C29 17.2(5) . . . . ?
C25 C24 N4 C29 -164.3(4) . . . . ?
C23 C24 N4 C30 170.6(3) . . . . ?
C25 C24 N4 C30 -10.8(5) . . . . ?
C44 C43 P1 C37 47.25(18) . . . . ?
C48 C43 P1 C37 173.55(16) . . . . ?
C44 C43 P1 C31 161.05(17) . . . . ?
C48 C43 P1 C31 -72.66(18) . . . . ?
C44 C43 P1 Ru -77.87(16) . . . . ?
C48 C43 P1 Ru 48.43(17) . . . . ?
C42 C37 P1 C43 54.1(2) . . . . ?
C38 C37 P1 C43 -177.55(17) . . . . ?
C42 C37 P1 C31 -53.6(2) . . . . ?
C38 C37 P1 C31 74.66(19) . . . . ?
C42 C37 P1 Ru 173.34(15) . . . . ?
C38 C37 P1 Ru -58.36(19) . . . . ?
C32 C31 P1 C43 -159.79(19) . . . . ?
C36 C31 P1 C43 -27.6(2) . . . . ?
C32 C31 P1 C37 -52.7(2) . . . . ?
C36 C31 P1 C37 79.4(2) . . . . ?
C32 C31 P1 Ru 82.29(19) . . . . ?
C36 C31 P1 Ru -145.53(17) . . . . ?
C2 C1 Ru C8 -105.1(2) . . . . ?
C2 C1 Ru Cl2 -15.7(3) . . . . ?
C2 C1 Ru Cl1 163.7(2) . . . . ?
C2 C1 Ru P1 77.3(2) . . . . ?
N1 C8 Ru C1 -1.2(2) . . . . ?
N2 C8 Ru C1 177.67(18) . . . . ?
N1 C8 Ru Cl2 -102.7(2) . . . . ?
N2 C8 Ru Cl2 76.14(17) . . . . ?
N1 C8 Ru Cl1 87.6(2) . . . . ?
N2 C8 Ru Cl1 -93.54(17) . . . . ?
N1 C8 Ru P1 170.54(13) . . . . ?
N2 C8 Ru P1 -10.6(3) . . . . ?
C43 P1 Ru C1 161.02(11) . . . . ?
C37 P1 Ru C1 46.20(12) . . . . ?
C31 P1 Ru C1 -85.16(12) . . . . ?
C43 P1 Ru C8 -10.7(2) . . . . ?
C37 P1 Ru C8 -125.5(2) . . . . ?
C31 P1 Ru C8 103.1(2) . . . . ?
C43 P1 Ru Cl2 -96.93(8) . . . . ?
C37 P1 Ru Cl2 148.25(9) . . . . ?
C31 P1 Ru Cl2 16.89(8) . . . . ?
C43 P1 Ru Cl1 72.88(7) . . . . ?
C37 P1 Ru Cl1 -41.94(9) . . . . ?
C31 P1 Ru Cl1 -173.30(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        30.69
_diffrn_measured_fraction_theta_full 0.975
_refine_diff_density_max         0.942
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.067

# Attachment 'mc059.cif'

data_mc059
_database_code_depnum_ccdc_archive 'CCDC 690484'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C67 H90 Cl6 N8 O2 Ru2'
_chemical_formula_sum            'C67 H90 Cl6 N8 O2 Ru2'
_chemical_formula_weight         1454.37

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1480 0.1590 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2590 0.8360 '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 1 21/a 1'

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

_cell_length_a                   19.6502(11)
_cell_length_b                   10.9433(5)
_cell_length_c                   33.440(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.928(7)
_cell_angle_gamma                90.00
_cell_volume                     6948.2(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    5392
_cell_measurement_theta_min      2.9414
_cell_measurement_theta_max      26.4998

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.2675
_exptl_crystal_size_mid          0.1014
_exptl_crystal_size_min          0.0354
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3016
_exptl_absorpt_coefficient_mu    0.714
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.896
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_process_details   'CrysAlis (Oxford Diffraction)'

_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_type  'Oxford Diffraction Gemini'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 16.0309
_diffrn_standards_number         2
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        1.1
_diffrn_reflns_number            49197
_diffrn_reflns_av_R_equivalents  0.1571
_diffrn_reflns_av_sigmaI/netI    0.2793
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         26.50
_reflns_number_total             14318
_reflns_number_gt                5128
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis (Oxford Diffraction)'
_computing_cell_refinement       'CrysAlis (Oxford Diffraction)'
_computing_data_reduction        'CrysAlis (Oxford Diffraction)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    WinGX
_computing_publication_material  WinGX

_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^)+(0.0350P)^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         14318
_refine_ls_number_parameters     774
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.2249
_refine_ls_R_factor_gt           0.0858
_refine_ls_wR_factor_ref         0.1589
_refine_ls_wR_factor_gt          0.1347
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_restrained_S_all      0.990
_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
C1 C 0.0372(4) 0.8434(7) 0.1329(2) 0.0309(19) Uani 1 1 d U . .
C3 C -0.0369(5) 0.9817(9) 0.1539(3) 0.078(3) Uani 1 1 d . . .
H3A H -0.0773 0.9598 0.1640 0.094 Uiso 1 1 calc R . .
H3B H -0.0436 1.0637 0.1425 0.094 Uiso 1 1 calc R . .
C4 C 0.0295(4) 0.9731(9) 0.1876(3) 0.072(3) Uani 1 1 d . . .
H4A H 0.0530 1.0517 0.1929 0.087 Uiso 1 1 calc R . .
H4B H 0.0208 0.9420 0.2130 0.087 Uiso 1 1 calc R . .
C6 C -0.0827(4) 0.8765(7) 0.0859(3) 0.037(2) Uani 1 1 d . . .
C7 C -0.1337(4) 0.7853(7) 0.0858(3) 0.039(2) Uani 1 1 d . . .
C8 C -0.1856(4) 0.7706(7) 0.0501(3) 0.038(2) Uani 1 1 d . . .
H8A H -0.2201 0.7125 0.0500 0.046 Uiso 1 1 calc R . .
C9 C -0.1904(4) 0.8360(7) 0.0141(3) 0.038(2) Uani 1 1 d . . .
C10 C -0.1376(4) 0.9250(7) 0.0157(3) 0.042(2) Uani 1 1 d . . .
H10A H -0.1384 0.9705 -0.0079 0.050 Uiso 1 1 calc R . .
C11 C -0.0850(4) 0.9462(7) 0.0511(3) 0.044(2) Uani 1 1 d . . .
C12 C -0.0286(4) 1.0416(8) 0.0508(3) 0.074(3) Uani 1 1 d . . .
H12A H -0.0380 1.0789 0.0239 0.089 Uiso 0.72(9) 1 calc PR . .
H12B H 0.0168 1.0030 0.0569 0.089 Uiso 0.72(9) 1 calc PR . .
H12C H -0.0290 1.1030 0.0712 0.089 Uiso 0.72(9) 1 calc PR . .
H12D H 0.0045 1.0444 0.0775 0.089 Uiso 0.28(9) 1 calc PR . .
H12E H -0.0503 1.1203 0.0444 0.089 Uiso 0.28(9) 1 calc PR . .
H12F H -0.0045 1.0203 0.0302 0.089 Uiso 0.28(9) 1 calc PR . .
C13 C -0.1306(4) 0.7111(8) 0.1235(2) 0.063(3) Uani 1 1 d . . .
H13A H -0.1697 0.6554 0.1182 0.075 Uiso 0.75(8) 1 calc PR . .
H13B H -0.1329 0.7642 0.1459 0.075 Uiso 0.75(8) 1 calc PR . .
H13C H -0.0873 0.6659 0.1306 0.075 Uiso 0.75(8) 1 calc PR . .
H13D H -0.0902 0.7349 0.1450 0.075 Uiso 0.25(8) 1 calc PR . .
H13E H -0.1270 0.6261 0.1172 0.075 Uiso 0.25(8) 1 calc PR . .
H13F H -0.1726 0.7245 0.1325 0.075 Uiso 0.25(8) 1 calc PR . .
C15 C -0.2463(4) 0.8880(8) -0.0573(3) 0.065(3) Uani 1 1 d . . .
H15A H -0.2839 0.8574 -0.0794 0.078 Uiso 1 1 calc R . .
H15B H -0.2030 0.8854 -0.0655 0.078 Uiso 1 1 calc R . .
H15C H -0.2563 0.9707 -0.0512 0.078 Uiso 1 1 calc R . .
C16 C -0.2937(4) 0.7243(8) -0.0232(3) 0.059(2) Uani 1 1 d . . .
H16A H -0.3237 0.7204 -0.0508 0.070 Uiso 1 1 calc R . .
H16B H -0.3212 0.7464 -0.0043 0.070 Uiso 1 1 calc R . .
H16C H -0.2723 0.6460 -0.0156 0.070 Uiso 1 1 calc R . .
C17 C 0.1432(4) 0.8581(7) 0.1904(3) 0.038(2) Uani 1 1 d . . .
C18 C 0.1974(5) 0.9279(8) 0.1842(3) 0.048(2) Uani 1 1 d . . .
C19 C 0.2647(5) 0.8955(10) 0.2028(3) 0.064(3) Uani 1 1 d . . .
H19A H 0.3010 0.9424 0.1977 0.077 Uiso 1 1 calc R . .
C20 C 0.2825(5) 0.7942(10) 0.2297(3) 0.065(3) Uani 1 1 d . . .
C21 C 0.2249(5) 0.7359(8) 0.2384(3) 0.061(3) Uani 1 1 d . . .
H21A H 0.2334 0.6741 0.2581 0.073 Uiso 1 1 calc R . .
C22 C 0.1582(4) 0.7642(8) 0.2198(3) 0.047(2) Uani 1 1 d . . .
C23 C 0.0991(5) 0.7026(8) 0.2341(3) 0.069(3) Uani 1 1 d . . .
H23A H 0.0545 0.7327 0.2181 0.083 Uiso 0.59(8) 1 calc PR . .
H23B H 0.1041 0.7206 0.2628 0.083 Uiso 0.59(8) 1 calc PR . .
H23C H 0.1013 0.6158 0.2305 0.083 Uiso 0.59(8) 1 calc PR . .
H23D H 0.1188 0.6467 0.2562 0.083 Uiso 0.41(8) 1 calc PR . .
H23E H 0.0692 0.6588 0.2114 0.083 Uiso 0.41(8) 1 calc PR . .
H23F H 0.0719 0.7635 0.2438 0.083 Uiso 0.41(8) 1 calc PR . .
C24 C 0.1845(5) 1.0434(8) 0.1587(3) 0.074(3) Uani 1 1 d . . .
H24A H 0.2288 1.0787 0.1578 0.088 Uiso 0.66(8) 1 calc PR . .
H24B H 0.1588 1.1004 0.1710 0.088 Uiso 0.66(8) 1 calc PR . .
H24C H 0.1578 1.0244 0.1311 0.088 Uiso 0.66(8) 1 calc PR . .
H24D H 0.1348 1.0570 0.1488 0.088 Uiso 0.34(8) 1 calc PR . .
H24E H 0.2048 1.0353 0.1356 0.088 Uiso 0.34(8) 1 calc PR . .
H24F H 0.2058 1.1113 0.1755 0.088 Uiso 0.34(8) 1 calc PR . .
C26 C 0.4088(5) 0.8342(12) 0.2452(4) 0.123(5) Uani 1 1 d . . .
H26A H 0.3928 0.9119 0.2331 0.147 Uiso 1 1 calc R . .
H26B H 0.4347 0.7932 0.2284 0.147 Uiso 1 1 calc R . .
H26C H 0.4388 0.8464 0.2725 0.147 Uiso 1 1 calc R . .
C27 C 0.3666(6) 0.6469(15) 0.2655(4) 0.158(7) Uani 1 1 d . . .
H27A H 0.3236 0.6050 0.2652 0.190 Uiso 1 1 calc R . .
H27B H 0.3944 0.6557 0.2935 0.190 Uiso 1 1 calc R . .
H27C H 0.3926 0.6008 0.2499 0.190 Uiso 1 1 calc R . .
C28 C 0.0268(5) 0.7104(6) 0.0564(3) 0.051(2) Uani 1 1 d . . .
H28A H -0.0172 0.7476 0.0514 0.061 Uiso 1 1 calc R . .
C29 C 0.0450(4) 0.6463(7) 0.0226(3) 0.042(2) Uani 1 1 d . . .
C30 C 0.0106(5) 0.6549(7) -0.0186(3) 0.049(2) Uani 1 1 d . . .
H30A H -0.0295 0.7032 -0.0264 0.059 Uiso 1 1 calc R . .
C31 C 0.0344(5) 0.5927(8) -0.0492(3) 0.059(3) Uani 1 1 d . . .
H31A H 0.0109 0.5987 -0.0771 0.071 Uiso 1 1 calc R . .
C32 C 0.0936(6) 0.5231(8) -0.0358(4) 0.064(3) Uani 1 1 d . . .
H32A H 0.1100 0.4795 -0.0553 0.077 Uiso 1 1 calc R . .
C33 C 0.1304(5) 0.5143(8) 0.0052(3) 0.059(3) Uani 1 1 d . . .
H33A H 0.1702 0.4651 0.0131 0.071 Uiso 1 1 calc R . .
C34 C 0.1073(5) 0.5790(7) 0.0339(3) 0.042(2) Uani 1 1 d . . .
C36 C 0.2005(4) 0.5091(8) 0.0941(3) 0.060(3) Uani 1 1 d . . .
H36A H 0.2327 0.5135 0.0761 0.072 Uiso 1 1 calc R . .
C37 C 0.2345(5) 0.5628(9) 0.1350(3) 0.081(3) Uani 1 1 d . . .
H37A H 0.2473 0.6460 0.1315 0.098 Uiso 1 1 calc R . .
H37B H 0.2759 0.5167 0.1479 0.098 Uiso 1 1 calc R . .
H37C H 0.2022 0.5604 0.1523 0.098 Uiso 1 1 calc R . .
C38 C 0.1811(5) 0.3767(8) 0.0993(3) 0.083(3) Uani 1 1 d . . .
H38A H 0.1601 0.3417 0.0726 0.100 Uiso 1 1 calc R . .
H38B H 0.1482 0.3730 0.1161 0.100 Uiso 1 1 calc R . .
H38C H 0.2227 0.3316 0.1125 0.100 Uiso 1 1 calc R . .
C39 C 1.2251(4) 0.1849(7) 0.3346(3) 0.039(2) Uani 1 1 d . . .
C41 C 1.2149(5) 0.0440(8) 0.2812(3) 0.081(3) Uani 1 1 d . . .
H41A H 1.2246 0.0642 0.2550 0.098 Uiso 1 1 calc R . .
H41B H 1.1834 -0.0257 0.2774 0.098 Uiso 1 1 calc R . .
C42 C 1.2807(5) 0.0189(9) 0.3133(3) 0.074(3) Uani 1 1 d . . .
H42A H 1.2796 -0.0619 0.3250 0.089 Uiso 1 1 calc R . .
H42B H 1.3212 0.0246 0.3018 0.089 Uiso 1 1 calc R . .
C44 C 1.1173(5) 0.1935(8) 0.2768(3) 0.047(2) Uani 1 1 d . . .
C45 C 1.0578(5) 0.1382(7) 0.2839(3) 0.051(2) Uani 1 1 d . . .
C46 C 0.9930(5) 0.1744(8) 0.2609(3) 0.051(2) Uani 1 1 d . . .
H46A H 0.9533 0.1384 0.2661 0.061 Uiso 1 1 calc R . .
C47 C 0.9838(4) 0.2622(8) 0.2302(3) 0.047(2) Uani 1 1 d . . .
C48 C 1.0439(4) 0.3118(7) 0.2224(3) 0.049(2) Uani 1 1 d . . .
H48A H 1.0393 0.3691 0.2013 0.059 Uiso 1 1 calc R . .
C49 C 1.1098(4) 0.2788(8) 0.2449(3) 0.051(2) Uani 1 1 d . . .
C50 C 1.1723(4) 0.3294(8) 0.2312(3) 0.064(3) Uani 1 1 d . . .
H50A H 1.2152 0.2990 0.2491 0.076 Uiso 0.65(8) 1 calc PR . .
H50B H 1.1719 0.4170 0.2326 0.076 Uiso 0.65(8) 1 calc PR . .
H50C H 1.1691 0.3043 0.2033 0.076 Uiso 0.65(8) 1 calc PR . .
H50D H 1.1556 0.3812 0.2075 0.076 Uiso 0.35(8) 1 calc PR . .
H50E H 1.1989 0.2632 0.2241 0.076 Uiso 0.35(8) 1 calc PR . .
H50F H 1.2017 0.3759 0.2534 0.076 Uiso 0.35(8) 1 calc PR . .
C51 C 1.0626(5) 0.0313(8) 0.3131(3) 0.075(3) Uani 1 1 d . . .
H51A H 1.1111 0.0112 0.3250 0.090 Uiso 0.75(8) 1 calc PR . .
H51B H 1.0388 -0.0380 0.2982 0.090 Uiso 0.75(8) 1 calc PR . .
H51C H 1.0408 0.0527 0.3348 0.090 Uiso 0.75(8) 1 calc PR . .
H51D H 1.0160 0.0061 0.3136 0.090 Uiso 0.25(8) 1 calc PR . .
H51E H 1.0883 0.0553 0.3405 0.090 Uiso 0.25(8) 1 calc PR . .
H51F H 1.0864 -0.0354 0.3039 0.090 Uiso 0.25(8) 1 calc PR . .
C53 C 0.9089(5) 0.3598(10) 0.1688(3) 0.095(4) Uani 1 1 d . . .
H53A H 0.8602 0.3802 0.1577 0.114 Uiso 1 1 calc R . .
H53B H 0.9241 0.3065 0.1500 0.114 Uiso 1 1 calc R . .
H53C H 0.9367 0.4331 0.1727 0.114 Uiso 1 1 calc R . .
C54 C 0.8564(5) 0.2374(10) 0.2133(3) 0.099(4) Uani 1 1 d . . .
H54A H 0.8152 0.2746 0.1957 0.118 Uiso 1 1 calc R . .
H54B H 0.8545 0.2434 0.2416 0.118 Uiso 1 1 calc R . .
H54C H 0.8584 0.1530 0.2059 0.118 Uiso 1 1 calc R . .
C55 C 1.3376(5) 0.1147(8) 0.3809(3) 0.049(2) Uani 1 1 d . . .
C56 C 1.3309(4) 0.0576(7) 0.4165(3) 0.045(2) Uani 1 1 d . . .
C57 C 1.3839(5) 0.0713(8) 0.4524(3) 0.058(3) Uani 1 1 d . . .
H57A H 1.3797 0.0306 0.4761 0.070 Uiso 1 1 calc R . .
C58 C 1.4429(5) 0.1426(8) 0.4549(3) 0.054(2) Uani 1 1 d . . .
C59 C 1.4502(4) 0.1894(8) 0.4180(3) 0.055(3) Uani 1 1 d . . .
H59A H 1.4922 0.2283 0.4177 0.066 Uiso 1 1 calc R . .
C60 C 1.3991(4) 0.1813(8) 0.3822(3) 0.052(2) Uani 1 1 d . . .
C61 C 1.4075(5) 0.2433(9) 0.3434(3) 0.078(3) Uani 1 1 d . . .
H61A H 1.4522 0.2841 0.3491 0.094 Uiso 0.78(8) 1 calc PR . .
H61B H 1.3704 0.3019 0.3342 0.094 Uiso 0.78(8) 1 calc PR . .
H61C H 1.4052 0.1832 0.3221 0.094 Uiso 0.78(8) 1 calc PR . .
H61D H 1.3663 0.2287 0.3212 0.094 Uiso 0.22(8) 1 calc PR . .
H61E H 1.4481 0.2110 0.3361 0.094 Uiso 0.22(8) 1 calc PR . .
H61F H 1.4133 0.3296 0.3481 0.094 Uiso 0.22(8) 1 calc PR . .
C62 C 1.2676(4) -0.0201(8) 0.4159(3) 0.074(3) Uani 1 1 d . . .
H62A H 1.2720 -0.0539 0.4429 0.089 Uiso 0.87(9) 1 calc PR . .
H62B H 1.2645 -0.0851 0.3963 0.089 Uiso 0.87(9) 1 calc PR . .
H62C H 1.2258 0.0292 0.4082 0.089 Uiso 0.87(9) 1 calc PR . .
H62D H 1.2363 -0.0193 0.3886 0.089 Uiso 0.13(9) 1 calc PR . .
H62E H 1.2437 0.0119 0.4353 0.089 Uiso 0.13(9) 1 calc PR . .
H62F H 1.2824 -0.1024 0.4234 0.089 Uiso 0.13(9) 1 calc PR . .
C64 C 1.5530(5) 0.2311(11) 0.4927(3) 0.109(4) Uani 1 1 d . . .
H64A H 1.5839 0.2310 0.5201 0.130 Uiso 1 1 calc R . .
H64B H 1.5369 0.3128 0.4853 0.130 Uiso 1 1 calc R . .
H64C H 1.5778 0.2012 0.4735 0.130 Uiso 1 1 calc R . .
C65 C 1.4751(5) 0.1451(10) 0.5298(3) 0.082(3) Uani 1 1 d . . .
H65A H 1.5164 0.1561 0.5523 0.098 Uiso 1 1 calc R . .
H65B H 1.4551 0.0661 0.5320 0.098 Uiso 1 1 calc R . .
H65C H 1.4412 0.2073 0.5310 0.098 Uiso 1 1 calc R . .
C66 C 1.2675(4) 0.3413(7) 0.4078(3) 0.049(2) Uani 1 1 d . . .
H66A H 1.3032 0.2832 0.4119 0.059 Uiso 1 1 calc R . .
C67 C 1.2722(5) 0.4364(8) 0.4401(3) 0.055(2) Uani 1 1 d . . .
C68 C 1.3238(5) 0.4466(9) 0.4764(3) 0.067(3) Uani 1 1 d . . .
H68A H 1.3597 0.3889 0.4829 0.081 Uiso 1 1 calc R . .
C69 C 1.3227(6) 0.5414(11) 0.5030(3) 0.085(3) Uani 1 1 d . . .
H69A H 1.3584 0.5498 0.5272 0.102 Uiso 1 1 calc R . .
C70 C 1.2686(7) 0.6234(11) 0.4935(4) 0.089(4) Uani 1 1 d . . .
H70A H 1.2671 0.6849 0.5124 0.107 Uiso 1 1 calc R . .
C71 C 1.2166(6) 0.6191(9) 0.4574(3) 0.073(3) Uani 1 1 d . . .
H71A H 1.1812 0.6779 0.4512 0.088 Uiso 1 1 calc R . .
C72 C 1.2185(5) 0.5232(9) 0.4303(3) 0.054(2) Uani 1 1 d . . .
C74 C 1.1126(6) 0.5865(9) 0.3785(4) 0.080(3) Uani 1 1 d . . .
H74A H 1.0928 0.6102 0.4014 0.097 Uiso 1 1 calc R . .
C75 C 1.0573(5) 0.5245(10) 0.3467(4) 0.109(4) Uani 1 1 d . . .
H75A H 1.0407 0.4544 0.3586 0.131 Uiso 1 1 calc R . .
H75B H 1.0762 0.4991 0.3243 0.131 Uiso 1 1 calc R . .
H75C H 1.0188 0.5799 0.3364 0.131 Uiso 1 1 calc R . .
C76 C 1.1390(6) 0.7007(10) 0.3615(4) 0.111(4) Uani 1 1 d . . .
H76A H 1.1728 0.7413 0.3834 0.133 Uiso 1 1 calc R . .
H76B H 1.1001 0.7545 0.3506 0.133 Uiso 1 1 calc R . .
H76C H 1.1607 0.6785 0.3400 0.133 Uiso 1 1 calc R . .
N2 N -0.0270(3) 0.8942(5) 0.1228(2) 0.0413(18) Uani 1 1 d . . .
N5 N 0.0705(3) 0.8858(6) 0.1696(2) 0.0483(19) Uani 1 1 d . . .
N14 N -0.2400(4) 0.8142(6) -0.0214(2) 0.054(2) Uani 1 1 d . . .
N25 N 0.3509(5) 0.7630(12) 0.2475(3) 0.114(4) Uani 1 1 d . . .
N40 N 1.1848(4) 0.1491(6) 0.2980(2) 0.0516(19) Uani 1 1 d . . .
N43 N 1.2835(3) 0.1132(6) 0.3446(2) 0.0486(19) Uani 1 1 d . . .
N52 N 0.9176(4) 0.2988(7) 0.2083(3) 0.075(2) Uani 1 1 d . . .
N63 N 1.4937(4) 0.1538(7) 0.4917(3) 0.072(2) Uani 1 1 d . . .
O35 O 0.1373(3) 0.5782(4) 0.07591(19) 0.0486(15) Uani 1 1 d . . .
O73 O 1.1695(3) 0.5019(5) 0.39396(19) 0.0651(18) Uani 1 1 d . . .
Cl1 Cl 0.15689(10) 0.85695(19) 0.08335(7) 0.0566(6) Uani 1 1 d . . .
Cl2 Cl 0.04765(11) 0.56159(18) 0.14231(7) 0.0569(6) Uani 1 1 d . . .
Cl3 Cl 1.11983(12) 0.2265(2) 0.39113(8) 0.0728(7) Uani 1 1 d . . .
Cl4 Cl 1.24251(14) 0.4650(2) 0.32129(8) 0.0765(8) Uani 1 1 d . . .
Ru1 Ru 0.08310(3) 0.72090(6) 0.10562(2) 0.0412(2) Uani 1 1 d . . .
Ru2 Ru 1.19984(4) 0.33182(6) 0.36303(2) 0.0487(2) Uani 1 1 d . . .
C1S C 0.8957(8) 0.9055(16) 0.3944(5) 0.169(7) Uani 1 1 d . . .
H1S H 0.8684 0.9600 0.3734 0.254 Uiso 1 1 calc R . .
H2S H 0.8787 0.9146 0.4190 0.254 Uiso 1 1 calc R . .
Cl1S Cl 0.8823(3) 0.7561(5) 0.37687(17) 0.241(3) Uani 1 1 d . . .
Cl2S Cl 0.9782(3) 0.9454(5) 0.4051(2) 0.233(3) Uani 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
C1 0.019(3) 0.043(4) 0.038(4) 0.000(3) 0.021(3) 0.003(3)
C3 0.063(7) 0.075(8) 0.091(8) -0.022(6) 0.008(7) 0.023(6)
C4 0.055(6) 0.079(8) 0.087(8) -0.035(6) 0.025(6) -0.006(5)
C6 0.026(5) 0.041(6) 0.041(6) -0.013(4) 0.003(4) 0.019(4)
C7 0.024(4) 0.038(5) 0.061(6) 0.004(5) 0.021(5) 0.002(4)
C8 0.023(4) 0.023(5) 0.066(6) 0.001(5) 0.008(5) -0.005(4)
C9 0.031(5) 0.029(5) 0.055(6) 0.000(5) 0.014(5) -0.001(4)
C10 0.039(5) 0.032(5) 0.061(6) 0.013(4) 0.022(5) 0.009(4)
C11 0.033(5) 0.032(5) 0.066(7) 0.010(5) 0.012(5) 0.008(4)
C12 0.062(6) 0.038(6) 0.119(9) 0.001(6) 0.016(6) -0.008(5)
C13 0.052(5) 0.080(7) 0.057(6) 0.017(6) 0.014(5) 0.010(5)
C15 0.060(6) 0.060(7) 0.076(7) -0.001(6) 0.018(6) 0.006(5)
C16 0.050(6) 0.049(6) 0.069(6) 0.000(5) 0.001(5) 0.009(5)
C17 0.028(5) 0.031(5) 0.058(6) -0.015(5) 0.015(5) 0.001(4)
C18 0.040(6) 0.043(6) 0.058(6) 0.000(5) 0.009(5) -0.007(5)
C19 0.044(6) 0.089(8) 0.063(7) -0.015(6) 0.022(6) -0.015(6)
C20 0.041(6) 0.078(8) 0.070(7) 0.001(6) 0.005(6) 0.016(6)
C21 0.063(7) 0.055(7) 0.063(7) -0.007(5) 0.011(6) 0.002(5)
C22 0.021(5) 0.057(6) 0.061(6) -0.008(5) 0.007(5) -0.008(4)
C23 0.084(7) 0.050(7) 0.073(7) -0.001(5) 0.019(6) -0.002(5)
C24 0.092(8) 0.056(7) 0.077(7) -0.020(6) 0.030(6) -0.007(6)
C26 0.041(7) 0.193(14) 0.129(11) -0.037(10) 0.013(7) 0.006(8)
C27 0.087(10) 0.211(18) 0.169(15) 0.025(13) 0.019(10) 0.085(11)
C28 0.093(7) 0.008(4) 0.066(6) 0.000(4) 0.048(6) 0.003(4)
C29 0.046(6) 0.024(5) 0.058(7) -0.002(5) 0.016(5) -0.016(4)
C30 0.063(6) 0.024(5) 0.059(6) -0.003(5) 0.013(6) -0.016(4)
C31 0.064(7) 0.033(6) 0.081(8) -0.006(6) 0.020(6) -0.015(5)
C32 0.092(8) 0.045(6) 0.074(8) -0.030(6) 0.054(7) -0.028(6)
C33 0.064(7) 0.044(6) 0.083(8) -0.008(6) 0.042(7) -0.014(5)
C34 0.056(6) 0.033(5) 0.045(6) -0.003(5) 0.028(5) 0.000(4)
C36 0.042(6) 0.051(7) 0.090(8) -0.004(6) 0.022(6) 0.017(5)
C37 0.063(7) 0.069(8) 0.107(9) -0.008(7) 0.011(7) 0.006(5)
C38 0.083(7) 0.054(8) 0.110(9) -0.007(6) 0.021(7) 0.010(6)
C39 0.023(4) 0.053(6) 0.044(6) 0.002(5) 0.013(4) 0.003(4)
C41 0.074(7) 0.060(7) 0.094(8) -0.040(6) -0.007(7) 0.041(6)
C42 0.083(8) 0.074(8) 0.056(7) -0.023(6) 0.003(6) 0.020(6)
C44 0.047(6) 0.044(6) 0.044(6) -0.014(5) 0.001(5) 0.000(5)
C45 0.072(7) 0.027(6) 0.048(6) -0.002(4) 0.008(6) 0.002(5)
C46 0.052(6) 0.044(6) 0.060(6) -0.005(5) 0.019(5) -0.002(5)
C47 0.029(5) 0.044(6) 0.067(6) 0.001(5) 0.009(5) 0.009(4)
C48 0.041(5) 0.031(5) 0.074(7) 0.005(4) 0.013(5) -0.001(4)
C49 0.043(6) 0.054(6) 0.056(6) -0.005(5) 0.012(5) 0.011(5)
C50 0.051(6) 0.067(7) 0.080(7) -0.010(6) 0.028(6) 0.004(5)
C51 0.098(8) 0.046(6) 0.073(7) -0.001(6) 0.007(6) -0.005(5)
C53 0.079(8) 0.096(9) 0.096(9) 0.031(7) -0.004(7) 0.022(6)
C54 0.063(7) 0.103(9) 0.129(10) 0.003(8) 0.024(7) 0.028(7)
C55 0.044(6) 0.049(6) 0.056(7) -0.005(5) 0.016(6) 0.015(5)
C56 0.044(6) 0.034(6) 0.055(7) -0.012(5) 0.009(6) 0.006(4)
C57 0.073(7) 0.045(6) 0.055(7) 0.005(5) 0.013(6) 0.011(5)
C58 0.050(6) 0.057(7) 0.050(7) -0.014(5) 0.004(6) -0.007(5)
C59 0.041(6) 0.061(7) 0.056(7) -0.001(5) 0.003(6) -0.005(5)
C60 0.037(6) 0.060(7) 0.064(7) 0.004(5) 0.022(5) 0.018(5)
C61 0.060(6) 0.083(8) 0.097(8) 0.012(7) 0.030(6) -0.002(5)
C62 0.065(7) 0.064(7) 0.085(8) -0.009(6) 0.002(6) -0.004(6)
C64 0.089(9) 0.111(10) 0.118(10) 0.010(8) 0.013(8) -0.020(8)
C65 0.069(7) 0.110(9) 0.060(7) 0.006(6) 0.006(6) 0.008(6)
C66 0.049(5) 0.042(5) 0.068(6) -0.007(5) 0.037(5) 0.002(4)
C67 0.061(6) 0.049(7) 0.060(7) 0.005(6) 0.023(6) -0.003(5)
C68 0.081(8) 0.055(7) 0.065(7) -0.010(6) 0.015(7) -0.014(6)
C69 0.100(9) 0.076(9) 0.083(9) -0.022(7) 0.031(8) -0.019(7)
C70 0.110(10) 0.093(10) 0.075(9) -0.048(7) 0.041(8) -0.018(8)
C71 0.094(8) 0.062(7) 0.068(8) -0.026(6) 0.029(7) 0.001(6)
C72 0.056(6) 0.054(7) 0.053(7) -0.009(5) 0.018(6) -0.006(5)
C74 0.090(8) 0.047(7) 0.101(9) -0.006(7) 0.019(8) -0.007(7)
C75 0.084(8) 0.091(9) 0.140(11) 0.015(9) 0.004(9) 0.034(7)
C76 0.119(10) 0.074(9) 0.132(10) 0.004(8) 0.019(9) 0.018(7)
N2 0.035(4) 0.031(4) 0.061(5) -0.019(4) 0.019(4) 0.004(3)
N5 0.039(4) 0.050(5) 0.064(5) -0.019(4) 0.028(4) 0.020(3)
N14 0.060(5) 0.044(5) 0.054(5) 0.002(4) 0.009(5) -0.016(4)
N25 0.060(7) 0.145(11) 0.133(9) 0.009(8) 0.015(7) 0.033(7)
N40 0.044(4) 0.051(5) 0.056(5) -0.007(4) 0.007(4) 0.013(4)
N43 0.038(4) 0.054(5) 0.048(5) -0.015(4) 0.001(4) 0.004(4)
N52 0.050(5) 0.081(6) 0.091(7) 0.015(5) 0.014(5) 0.002(5)
N63 0.073(6) 0.085(6) 0.056(6) 0.005(5) 0.014(5) -0.011(5)
O35 0.058(4) 0.031(3) 0.061(4) 0.000(3) 0.023(4) 0.014(3)
O73 0.086(5) 0.043(4) 0.057(4) -0.007(3) 0.001(4) 0.021(4)
Cl1 0.0524(14) 0.0424(14) 0.0855(17) -0.0066(12) 0.0371(13) -0.0127(11)
Cl2 0.0681(15) 0.0338(14) 0.0723(17) 0.0030(12) 0.0244(14) -0.0078(11)
Cl3 0.0732(17) 0.0650(17) 0.0888(19) -0.0040(15) 0.0365(15) -0.0036(13)
Cl4 0.101(2) 0.0536(16) 0.0802(19) 0.0013(14) 0.0323(17) -0.0137(14)
Ru1 0.0387(4) 0.0289(4) 0.0595(5) -0.0021(4) 0.0189(4) 0.0011(3)
Ru2 0.0492(4) 0.0380(4) 0.0590(5) -0.0055(4) 0.0141(4) 0.0015(4)
C1S 0.135(13) 0.207(18) 0.151(13) -0.010(13) 0.008(11) 0.121(13)
Cl1S 0.280(6) 0.147(5) 0.219(5) 0.034(4) -0.078(5) -0.049(4)
Cl2S 0.196(5) 0.152(5) 0.328(8) 0.075(5) 0.027(5) -0.028(4)

_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
C1 N5 1.318(8) . ?
C1 N2 1.341(8) . ?
C1 Ru1 1.966(7) . ?
C3 N2 1.461(10) . ?
C3 C4 1.491(11) . ?
C4 N5 1.474(9) . ?
C6 C11 1.381(10) . ?
C6 C7 1.413(10) . ?
C6 N2 1.436(9) . ?
C7 C8 1.364(10) . ?
C7 C13 1.488(10) . ?
C8 C9 1.381(10) . ?
C9 N14 1.349(9) . ?
C9 C10 1.415(10) . ?
C10 C11 1.376(10) . ?
C11 C12 1.526(11) . ?
C15 N14 1.426(10) . ?
C16 N14 1.433(9) . ?
C17 C18 1.370(10) . ?
C17 C22 1.399(11) . ?
C17 N5 1.450(9) . ?
C18 C19 1.356(11) . ?
C18 C24 1.509(11) . ?
C19 C20 1.413(12) . ?
C20 N25 1.365(11) . ?
C20 C21 1.393(12) . ?
C21 C22 1.335(10) . ?
C22 C23 1.524(10) . ?
C26 N25 1.398(13) . ?
C27 N25 1.405(15) . ?
C28 C29 1.451(10) . ?
C28 Ru1 1.735(9) . ?
C29 C30 1.371(10) . ?
C29 C34 1.395(10) . ?
C30 C31 1.404(11) . ?
C31 C32 1.367(12) . ?
C32 C33 1.380(12) . ?
C33 C34 1.362(11) . ?
C34 O35 1.375(9) . ?
C36 O35 1.447(9) . ?
C36 C37 1.483(11) . ?
C36 C38 1.520(11) . ?
C39 N40 1.333(9) . ?
C39 N43 1.358(9) . ?
C39 Ru2 1.995(8) . ?
C41 N40 1.470(9) . ?
C41 C42 1.477(11) . ?
C42 N43 1.461(10) . ?
C44 C45 1.388(11) . ?
C44 C49 1.398(11) . ?
C44 N40 1.420(10) . ?
C45 C46 1.366(11) . ?
C45 C51 1.513(11) . ?
C46 C47 1.382(11) . ?
C47 N52 1.378(10) . ?
C47 C48 1.384(10) . ?
C48 C49 1.369(10) . ?
C49 C50 1.520(10) . ?
C53 N52 1.449(11) . ?
C54 N52 1.424(11) . ?
C55 C56 1.381(11) . ?
C55 N43 1.393(10) . ?
C55 C60 1.402(11) . ?
C56 C57 1.381(11) . ?
C56 C62 1.503(11) . ?
C57 C58 1.382(11) . ?
C58 N63 1.377(10) . ?
C58 C59 1.377(11) . ?
C59 C60 1.353(10) . ?
C60 C61 1.511(11) . ?
C64 N63 1.432(11) . ?
C65 N63 1.416(10) . ?
C66 C67 1.485(11) . ?
C66 Ru2 1.730(8) . ?
C67 C68 1.371(11) . ?
C67 C72 1.394(11) . ?
C68 C69 1.371(12) . ?
C69 C70 1.364(13) . ?
C70 C71 1.366(12) . ?
C71 C72 1.394(11) . ?
C72 O73 1.363(9) . ?
C74 O73 1.440(11) . ?
C74 C75 1.476(13) . ?
C74 C76 1.517(13) . ?
O35 Ru1 2.260(5) . ?
O73 Ru2 2.283(6) . ?
Cl1 Ru1 2.330(2) . ?
Cl2 Ru1 2.339(2) . ?
Cl3 Ru2 2.333(2) . ?
Cl4 Ru2 2.319(3) . ?
C1S Cl2S 1.628(16) . ?
C1S Cl1S 1.734(17) . ?

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
N5 C1 N2 107.2(7) . . ?
N5 C1 Ru1 119.7(5) . . ?
N2 C1 Ru1 133.0(6) . . ?
N2 C3 C4 104.2(7) . . ?
N5 C4 C3 101.3(7) . . ?
C11 C6 C7 121.1(7) . . ?
C11 C6 N2 120.2(8) . . ?
C7 C6 N2 118.7(8) . . ?
C8 C7 C6 117.1(7) . . ?
C8 C7 C13 122.4(7) . . ?
C6 C7 C13 120.5(8) . . ?
C7 C8 C9 124.7(7) . . ?
N14 C9 C8 123.2(7) . . ?
N14 C9 C10 120.7(8) . . ?
C8 C9 C10 116.0(8) . . ?
C11 C10 C9 121.9(8) . . ?
C10 C11 C6 119.2(7) . . ?
C10 C11 C12 119.6(8) . . ?
C6 C11 C12 121.2(8) . . ?
C18 C17 C22 118.9(7) . . ?
C18 C17 N5 121.3(8) . . ?
C22 C17 N5 119.6(7) . . ?
C19 C18 C17 119.3(9) . . ?
C19 C18 C24 118.7(8) . . ?
C17 C18 C24 121.9(8) . . ?
C18 C19 C20 123.4(9) . . ?
N25 C20 C21 123.7(11) . . ?
N25 C20 C19 121.9(10) . . ?
C21 C20 C19 114.2(8) . . ?
C22 C21 C20 123.3(9) . . ?
C21 C22 C17 120.2(8) . . ?
C21 C22 C23 119.2(9) . . ?
C17 C22 C23 120.3(7) . . ?
C29 C28 Ru1 123.1(7) . . ?
C30 C29 C34 118.7(9) . . ?
C30 C29 C28 126.3(8) . . ?
C34 C29 C28 114.7(8) . . ?
C29 C30 C31 121.9(9) . . ?
C32 C31 C30 116.5(9) . . ?
C31 C32 C33 123.2(9) . . ?
C34 C33 C32 118.7(9) . . ?
C33 C34 O35 125.7(8) . . ?
C33 C34 C29 120.7(9) . . ?
O35 C34 C29 113.4(8) . . ?
O35 C36 C37 108.3(7) . . ?
O35 C36 C38 109.5(7) . . ?
C37 C36 C38 109.8(8) . . ?
N40 C39 N43 108.7(7) . . ?
N40 C39 Ru2 120.8(6) . . ?
N43 C39 Ru2 130.3(6) . . ?
N40 C41 C42 103.4(7) . . ?
N43 C42 C41 104.6(7) . . ?
C45 C44 C49 119.6(8) . . ?
C45 C44 N40 119.0(8) . . ?
C49 C44 N40 120.7(8) . . ?
C46 C45 C44 118.7(8) . . ?
C46 C45 C51 118.8(9) . . ?
C44 C45 C51 122.2(9) . . ?
C45 C46 C47 123.0(8) . . ?
N52 C47 C46 121.5(8) . . ?
N52 C47 C48 121.3(9) . . ?
C46 C47 C48 117.2(8) . . ?
C49 C48 C47 121.7(8) . . ?
C48 C49 C44 119.6(8) . . ?
C48 C49 C50 117.5(8) . . ?
C44 C49 C50 122.7(8) . . ?
C56 C55 N43 121.7(8) . . ?
C56 C55 C60 118.7(9) . . ?
N43 C55 C60 119.5(9) . . ?
C55 C56 C57 118.9(8) . . ?
C55 C56 C62 120.5(8) . . ?
C57 C56 C62 120.5(9) . . ?
C56 C57 C58 123.1(9) . . ?
N63 C58 C59 123.3(9) . . ?
N63 C58 C57 120.5(10) . . ?
C59 C58 C57 115.9(9) . . ?
C60 C59 C58 122.9(8) . . ?
C59 C60 C55 119.9(9) . . ?
C59 C60 C61 120.7(8) . . ?
C55 C60 C61 119.3(9) . . ?
C67 C66 Ru2 124.1(7) . . ?
C68 C67 C72 119.6(9) . . ?
C68 C67 C66 126.4(9) . . ?
C72 C67 C66 114.0(9) . . ?
C67 C68 C69 120.3(10) . . ?
C70 C69 C68 119.2(11) . . ?
C69 C70 C71 123.0(10) . . ?
C70 C71 C72 117.4(10) . . ?
O73 C72 C71 125.3(9) . . ?
O73 C72 C67 114.2(9) . . ?
C71 C72 C67 120.4(9) . . ?
O73 C74 C75 108.8(8) . . ?
O73 C74 C76 110.8(8) . . ?
C75 C74 C76 111.6(10) . . ?
C1 N2 C6 128.2(6) . . ?
C1 N2 C3 112.5(7) . . ?
C6 N2 C3 119.2(6) . . ?
C1 N5 C17 124.4(6) . . ?
C1 N5 C4 114.5(7) . . ?
C17 N5 C4 120.9(7) . . ?
C9 N14 C15 121.9(7) . . ?
C9 N14 C16 121.0(7) . . ?
C15 N14 C16 116.8(7) . . ?
C20 N25 C26 124.1(12) . . ?
C20 N25 C27 119.7(11) . . ?
C26 N25 C27 115.8(10) . . ?
C39 N40 C44 128.0(7) . . ?
C39 N40 C41 112.2(7) . . ?
C44 N40 C41 119.6(7) . . ?
C39 N43 C55 127.9(7) . . ?
C39 N43 C42 111.1(7) . . ?
C55 N43 C42 120.8(7) . . ?
C47 N52 C54 120.7(8) . . ?
C47 N52 C53 119.5(8) . . ?
C54 N52 C53 114.8(8) . . ?
C58 N63 C65 120.2(8) . . ?
C58 N63 C64 118.2(9) . . ?
C65 N63 C64 114.5(9) . . ?
C34 O35 C36 121.9(7) . . ?
C34 O35 Ru1 108.5(5) . . ?
C36 O35 Ru1 128.9(5) . . ?
C72 O73 C74 121.0(7) . . ?
C72 O73 Ru2 109.7(5) . . ?
C74 O73 Ru2 129.1(6) . . ?
C28 Ru1 C1 103.2(3) . . ?
C28 Ru1 O35 78.1(3) . . ?
C1 Ru1 O35 178.5(3) . . ?
C28 Ru1 Cl1 92.1(3) . . ?
C1 Ru1 Cl1 96.3(2) . . ?
O35 Ru1 Cl1 84.17(14) . . ?
C28 Ru1 Cl2 104.2(2) . . ?
C1 Ru1 Cl2 91.8(2) . . ?
O35 Ru1 Cl2 87.33(15) . . ?
Cl1 Ru1 Cl2 159.69(8) . . ?
C66 Ru2 C39 103.3(4) . . ?
C66 Ru2 O73 78.0(3) . . ?
C39 Ru2 O73 178.5(3) . . ?
C66 Ru2 Cl4 99.6(3) . . ?
C39 Ru2 Cl4 92.7(2) . . ?
O73 Ru2 Cl4 86.41(17) . . ?
C66 Ru2 Cl3 97.4(3) . . ?
C39 Ru2 Cl3 94.0(2) . . ?
O73 Ru2 Cl3 86.47(17) . . ?
Cl4 Ru2 Cl3 159.78(10) . . ?
Cl2S C1S Cl1S 112.5(7) . . ?

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
N2 C3 C4 N5 3.3(9) . . . . ?
C11 C6 C7 C8 -0.9(10) . . . . ?
N2 C6 C7 C8 -179.7(6) . . . . ?
C11 C6 C7 C13 -179.8(7) . . . . ?
N2 C6 C7 C13 1.3(10) . . . . ?
C6 C7 C8 C9 1.8(11) . . . . ?
C13 C7 C8 C9 -179.3(7) . . . . ?
C7 C8 C9 N14 175.9(7) . . . . ?
C7 C8 C9 C10 -1.0(11) . . . . ?
N14 C9 C10 C11 -177.8(7) . . . . ?
C8 C9 C10 C11 -0.9(11) . . . . ?
C9 C10 C11 C6 1.7(11) . . . . ?
C9 C10 C11 C12 178.8(7) . . . . ?
C7 C6 C11 C10 -0.8(11) . . . . ?
N2 C6 C11 C10 178.0(6) . . . . ?
C7 C6 C11 C12 -177.9(7) . . . . ?
N2 C6 C11 C12 0.9(11) . . . . ?
C22 C17 C18 C19 7.7(12) . . . . ?
N5 C17 C18 C19 -177.0(7) . . . . ?
C22 C17 C18 C24 -169.4(8) . . . . ?
N5 C17 C18 C24 5.8(12) . . . . ?
C17 C18 C19 C20 -1.9(14) . . . . ?
C24 C18 C19 C20 175.4(8) . . . . ?
C18 C19 C20 N25 179.0(9) . . . . ?
C18 C19 C20 C21 -5.2(13) . . . . ?
N25 C20 C21 C22 -177.6(9) . . . . ?
C19 C20 C21 C22 6.7(14) . . . . ?
C20 C21 C22 C17 -1.2(14) . . . . ?
C20 C21 C22 C23 -174.8(8) . . . . ?
C18 C17 C22 C21 -6.4(12) . . . . ?
N5 C17 C22 C21 178.3(7) . . . . ?
C18 C17 C22 C23 167.1(8) . . . . ?
N5 C17 C22 C23 -8.2(11) . . . . ?
Ru1 C28 C29 C30 -165.5(6) . . . . ?
Ru1 C28 C29 C34 8.6(10) . . . . ?
C34 C29 C30 C31 3.4(12) . . . . ?
C28 C29 C30 C31 177.2(7) . . . . ?
C29 C30 C31 C32 0.0(12) . . . . ?
C30 C31 C32 C33 -1.3(13) . . . . ?
C31 C32 C33 C34 -0.8(13) . . . . ?
C32 C33 C34 O35 178.8(7) . . . . ?
C32 C33 C34 C29 4.4(12) . . . . ?
C30 C29 C34 C33 -5.7(12) . . . . ?
C28 C29 C34 C33 179.8(7) . . . . ?
C30 C29 C34 O35 179.3(6) . . . . ?
C28 C29 C34 O35 4.8(10) . . . . ?
N40 C41 C42 N43 -1.7(10) . . . . ?
C49 C44 C45 C46 -4.0(12) . . . . ?
N40 C44 C45 C46 -174.6(7) . . . . ?
C49 C44 C45 C51 170.0(8) . . . . ?
N40 C44 C45 C51 -0.6(12) . . . . ?
C44 C45 C46 C47 1.3(13) . . . . ?
C51 C45 C46 C47 -172.9(8) . . . . ?
C45 C46 C47 N52 -178.3(8) . . . . ?
C45 C46 C47 C48 1.7(12) . . . . ?
N52 C47 C48 C49 177.9(8) . . . . ?
C46 C47 C48 C49 -2.1(12) . . . . ?
C47 C48 C49 C44 -0.6(13) . . . . ?
C47 C48 C49 C50 174.3(8) . . . . ?
C45 C44 C49 C48 3.7(12) . . . . ?
N40 C44 C49 C48 174.1(7) . . . . ?
C45 C44 C49 C50 -171.0(8) . . . . ?
N40 C44 C49 C50 -0.6(12) . . . . ?
N43 C55 C56 C57 -174.4(7) . . . . ?
C60 C55 C56 C57 2.2(12) . . . . ?
N43 C55 C56 C62 6.7(12) . . . . ?
C60 C55 C56 C62 -176.8(8) . . . . ?
C55 C56 C57 C58 1.8(13) . . . . ?
C62 C56 C57 C58 -179.2(8) . . . . ?
C56 C57 C58 N63 179.4(8) . . . . ?
C56 C57 C58 C59 -7.1(13) . . . . ?
N63 C58 C59 C60 -177.9(8) . . . . ?
C57 C58 C59 C60 8.8(13) . . . . ?
C58 C59 C60 C55 -5.2(13) . . . . ?
C58 C59 C60 C61 174.8(8) . . . . ?
C56 C55 C60 C59 -0.6(12) . . . . ?
N43 C55 C60 C59 176.0(7) . . . . ?
C56 C55 C60 C61 179.4(8) . . . . ?
N43 C55 C60 C61 -4.0(12) . . . . ?
Ru2 C66 C67 C68 178.6(7) . . . . ?
Ru2 C66 C67 C72 -3.1(11) . . . . ?
C72 C67 C68 C69 0.1(14) . . . . ?
C66 C67 C68 C69 178.2(9) . . . . ?
C67 C68 C69 C70 1.9(15) . . . . ?
C68 C69 C70 C71 -3.2(17) . . . . ?
C69 C70 C71 C72 2.5(16) . . . . ?
C70 C71 C72 O73 177.1(9) . . . . ?
C70 C71 C72 C67 -0.4(14) . . . . ?
C68 C67 C72 O73 -178.6(7) . . . . ?
C66 C67 C72 O73 3.1(11) . . . . ?
C68 C67 C72 C71 -0.8(13) . . . . ?
C66 C67 C72 C71 -179.1(8) . . . . ?
N5 C1 N2 C6 -179.9(7) . . . . ?
Ru1 C1 N2 C6 -3.7(12) . . . . ?
N5 C1 N2 C3 3.1(9) . . . . ?
Ru1 C1 N2 C3 179.3(7) . . . . ?
C11 C6 N2 C1 -86.1(10) . . . . ?
C7 C6 N2 C1 92.7(9) . . . . ?
C11 C6 N2 C3 90.7(9) . . . . ?
C7 C6 N2 C3 -90.5(9) . . . . ?
C4 C3 N2 C1 -4.2(10) . . . . ?
C4 C3 N2 C6 178.5(7) . . . . ?
N2 C1 N5 C17 -176.3(7) . . . . ?
Ru1 C1 N5 C17 6.9(10) . . . . ?
N2 C1 N5 C4 -0.7(10) . . . . ?
Ru1 C1 N5 C4 -177.5(6) . . . . ?
C18 C17 N5 C1 88.3(10) . . . . ?
C22 C17 N5 C1 -96.5(10) . . . . ?
C18 C17 N5 C4 -87.0(10) . . . . ?
C22 C17 N5 C4 88.2(9) . . . . ?
C3 C4 N5 C1 -1.8(10) . . . . ?
C3 C4 N5 C17 174.0(8) . . . . ?
C8 C9 N14 C15 176.2(8) . . . . ?
C10 C9 N14 C15 -7.2(11) . . . . ?
C8 C9 N14 C16 3.4(11) . . . . ?
C10 C9 N14 C16 -179.9(7) . . . . ?
C21 C20 N25 C26 -167.5(11) . . . . ?
C19 C20 N25 C26 7.9(17) . . . . ?
C21 C20 N25 C27 20.3(16) . . . . ?
C19 C20 N25 C27 -164.4(11) . . . . ?
N43 C39 N40 C44 176.2(8) . . . . ?
Ru2 C39 N40 C44 -8.9(11) . . . . ?
N43 C39 N40 C41 1.4(10) . . . . ?
Ru2 C39 N40 C41 176.3(6) . . . . ?
C45 C44 N40 C39 -90.1(10) . . . . ?
C49 C44 N40 C39 99.4(10) . . . . ?
C45 C44 N40 C41 84.3(10) . . . . ?
C49 C44 N40 C41 -86.2(10) . . . . ?
C42 C41 N40 C39 0.3(10) . . . . ?
C42 C41 N40 C44 -175.0(8) . . . . ?
N40 C39 N43 C55 -176.4(8) . . . . ?
Ru2 C39 N43 C55 9.3(12) . . . . ?
N40 C39 N43 C42 -2.6(9) . . . . ?
Ru2 C39 N43 C42 -176.9(6) . . . . ?
C56 C55 N43 C39 80.5(11) . . . . ?
C60 C55 N43 C39 -96.0(10) . . . . ?
C56 C55 N43 C42 -92.8(10) . . . . ?
C60 C55 N43 C42 90.7(10) . . . . ?
C41 C42 N43 C39 2.7(10) . . . . ?
C41 C42 N43 C55 177.0(8) . . . . ?
C46 C47 N52 C54 -7.2(13) . . . . ?
C48 C47 N52 C54 172.8(9) . . . . ?
C46 C47 N52 C53 -160.7(9) . . . . ?
C48 C47 N52 C53 19.3(13) . . . . ?
C59 C58 N63 C65 157.1(9) . . . . ?
C57 C58 N63 C65 -29.9(13) . . . . ?
C59 C58 N63 C64 8.4(14) . . . . ?
C57 C58 N63 C64 -178.6(9) . . . . ?
C33 C34 O35 C36 2.5(12) . . . . ?
C29 C34 O35 C36 177.2(7) . . . . ?
C33 C34 O35 Ru1 173.2(7) . . . . ?
C29 C34 O35 Ru1 -12.1(8) . . . . ?
C37 C36 O35 C34 158.0(7) . . . . ?
C38 C36 O35 C34 -82.4(10) . . . . ?
C37 C36 O35 Ru1 -10.7(10) . . . . ?
C38 C36 O35 Ru1 109.0(7) . . . . ?
C71 C72 O73 C74 5.5(13) . . . . ?
C67 C72 O73 C74 -176.8(8) . . . . ?
C71 C72 O73 Ru2 -179.6(7) . . . . ?
C67 C72 O73 Ru2 -2.0(9) . . . . ?
C75 C74 O73 C72 -163.0(8) . . . . ?
C76 C74 O73 C72 73.9(11) . . . . ?
C75 C74 O73 Ru2 23.3(12) . . . . ?
C76 C74 O73 Ru2 -99.8(9) . . . . ?
C29 C28 Ru1 C1 169.0(6) . . . . ?
C29 C28 Ru1 O35 -11.6(6) . . . . ?
C29 C28 Ru1 Cl1 72.0(6) . . . . ?
C29 C28 Ru1 Cl2 -95.7(6) . . . . ?
N5 C1 Ru1 C28 -171.5(6) . . . . ?
N2 C1 Ru1 C28 12.7(8) . . . . ?
N5 C1 Ru1 O35 31(10) . . . . ?
N2 C1 Ru1 O35 -145(10) . . . . ?
N5 C1 Ru1 Cl1 -77.9(6) . . . . ?
N2 C1 Ru1 Cl1 106.3(7) . . . . ?
N5 C1 Ru1 Cl2 83.4(6) . . . . ?
N2 C1 Ru1 Cl2 -92.4(7) . . . . ?
C34 O35 Ru1 C28 13.1(5) . . . . ?
C36 O35 Ru1 C28 -177.0(7) . . . . ?
C34 O35 Ru1 C1 171(10) . . . . ?
C36 O35 Ru1 C1 -19(10) . . . . ?
C34 O35 Ru1 Cl1 -80.3(5) . . . . ?
C36 O35 Ru1 Cl1 89.6(6) . . . . ?
C34 O35 Ru1 Cl2 118.2(5) . . . . ?
C36 O35 Ru1 Cl2 -71.9(6) . . . . ?
C67 C66 Ru2 C39 -179.2(6) . . . . ?
C67 C66 Ru2 O73 1.5(6) . . . . ?
C67 C66 Ru2 Cl4 85.7(6) . . . . ?
C67 C66 Ru2 Cl3 -83.3(7) . . . . ?
N40 C39 Ru2 C66 -179.1(6) . . . . ?
N43 C39 Ru2 C66 -5.4(8) . . . . ?
N40 C39 Ru2 O73 -27(11) . . . . ?
N43 C39 Ru2 O73 147(10) . . . . ?
N40 C39 Ru2 Cl4 -78.6(6) . . . . ?
N43 C39 Ru2 Cl4 95.1(7) . . . . ?
N40 C39 Ru2 Cl3 82.3(6) . . . . ?
N43 C39 Ru2 Cl3 -104.0(7) . . . . ?
C72 O73 Ru2 C66 0.3(5) . . . . ?
C74 O73 Ru2 C66 174.6(8) . . . . ?
C72 O73 Ru2 C39 -152(10) . . . . ?
C74 O73 Ru2 C39 23(11) . . . . ?
C72 O73 Ru2 Cl4 -100.3(5) . . . . ?
C74 O73 Ru2 Cl4 74.0(7) . . . . ?
C72 O73 Ru2 Cl3 98.6(5) . . . . ?
C74 O73 Ru2 Cl3 -87.1(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        26.50
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.394
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.099