#------------------------------------------------------------------------------
#$Date: 2016-03-05 12:14:54 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177856 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/82/7038247.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7038247
loop_
_publ_author_name
'Pettinari, Riccardo'
'Marchetti, Fabio'
'Pettinari, Claudio'
'Condello, Francesca'
'Skelton, Brian W.'
'White, Allan H.'
'Chierotti, Michele R.'
'Gobetto, Roberto'
_publ_section_title
;
 Self-assembly of arene ruthenium acylpyrazolone fragments to tetranuclear
 metallacycles. Molecular structures and solid-state (15)N CPMAS NMR
 correlations.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3974
_journal_page_last               3982
_journal_paper_doi               10.1039/c6dt00168h
_journal_volume                  45
_journal_year                    2016
_chemical_absolute_configuration ad
_chemical_formula_moiety
;
C88 H96 Cl4 N8 O8 Ru4, 4(C F3 O3 S),C H Cl3, 2(H2 O)
;
_chemical_formula_sum            'C93 H101 Cl7 F12 N8 O22 Ru4 S4'
_chemical_formula_weight         2691.49
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-04-04T12:54:55-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2013-06-17 deposited with the CCDC.
2016-01-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.629(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   32.1763(17)
_cell_length_b                   11.3815(4)
_cell_length_c                   15.8038(8)
_cell_measurement_reflns_used    6822
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.1592
_cell_measurement_theta_min      3.5735
_cell_volume                     5173.7(5)
_computing_cell_refinement
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_data_collection
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_data_reduction
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_molecular_graphics    'OrtepII (Johnson, C. K. (1976)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4738
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device_type  'Oxford Diffraction Gemini diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0188680111
_diffrn_orient_matrix_UB_12      0.0145127026
_diffrn_orient_matrix_UB_13      0.0097954701
_diffrn_orient_matrix_UB_21      -0.0157261647
_diffrn_orient_matrix_UB_22      -0.0258902684
_diffrn_orient_matrix_UB_23      -0.0434850433
_diffrn_orient_matrix_UB_31      0.0024440114
_diffrn_orient_matrix_UB_32      -0.0548093593
_diffrn_orient_matrix_UB_33      0.0231690832
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0984
_diffrn_reflns_av_unetI/netI     0.2057
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27740
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.58
_exptl_absorpt_coefficient_mu    0.93
_exptl_absorpt_correction_T_max  0.949
_exptl_absorpt_correction_T_min  0.904
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
   CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
Analytical numeric absorption correction using a multifaceted crystal
           model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)

;
_exptl_crystal_colour            light_brown
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2716
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.487
_refine_diff_density_min         -0.893
_refine_diff_density_rms         0.139
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.07(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     758
_refine_ls_number_reflns         11356
_refine_ls_number_restraints     412
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.1317
_refine_ls_R_factor_gt           0.0738
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0604P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1353
_refine_ls_wR_factor_ref         0.1486
_reflns_number_gt                6488
_reflns_number_total             11356
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c6dt00168h2.cif
_cod_data_source_block           cpgp4
_cod_depositor_comments
'Adding full bibliography for 7038245--7038247.cif.'
_cod_original_cell_volume        5173.7(4)
_cod_original_sg_symbol_Hall     'c 2y'
_cod_database_code               7038247
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
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 0.38005(2) 0.65081(6) 0.15204(5) 0.01993(19) Uani 1 1 d . . .
Ru2 Ru 0.36538(2) 0.63284(7) 0.60136(5) 0.0224(2) Uani 1 1 d . . .
N11 N 0.5275(3) 0.6864(6) 0.3073(5) 0.0204(19) Uani 1 1 d . . .
N12 N 0.5617(3) 0.5985(6) 0.3240(5) 0.0195(19) Uani 1 1 d . . .
C111 C 0.5355(3) 0.8093(8) 0.3229(5) 0.019(2) Uani 1 1 d DU . .
C112 C 0.5341(4) 0.8817(8) 0.2524(7) 0.034(3) Uani 1 1 d DU . .
H112 H 0.5307 0.8488 0.1943 0.041 Uiso 1 1 calc R . .
C113 C 0.5377(4) 1.0019(8) 0.2649(7) 0.041(3) Uani 1 1 d DU . .
H113 H 0.5359 1.052 0.2153 0.049 Uiso 1 1 calc R . .
C114 C 0.5440(4) 1.0486(9) 0.3506(6) 0.040(3) Uani 1 1 d DU . .
H114 H 0.5472 1.1312 0.3597 0.048 Uiso 1 1 calc R . .
C115 C 0.5459(4) 0.9785(7) 0.4228(7) 0.034(3) Uani 1 1 d DU . .
H115 H 0.5499 1.0116 0.4812 0.041 Uiso 1 1 calc R . .
C116 C 0.5417(3) 0.8582(7) 0.4084(6) 0.026(2) Uani 1 1 d DU . .
H116 H 0.5432 0.8082 0.4578 0.031 Uiso 1 1 calc R . .
C13 C 0.5375(4) 0.5019(8) 0.2872(6) 0.0185(19) Uani 1 1 d U . .
C131 C 0.5625(3) 0.3875(8) 0.2939(6) 0.024(2) Uani 1 1 d U . .
H13A H 0.5955 0.4032 0.3131 0.036 Uiso 1 1 calc R . .
H13B H 0.5488 0.3485 0.232 0.036 Uiso 1 1 calc R . .
H13C H 0.5595 0.3365 0.3408 0.036 Uiso 1 1 calc R . .
C14 C 0.4886(3) 0.5204(8) 0.2434(6) 0.0174(19) Uani 1 1 d U . .
C15 C 0.4832(3) 0.6426(10) 0.2602(5) 0.0190(17) Uani 1 1 d U . .
O15 O 0.4480(2) 0.7072(5) 0.2376(4) 0.0172(15) Uani 1 1 d U . .
C16 C 0.4499(3) 0.4486(8) 0.1940(6) 0.018(2) Uani 1 1 d U . .
O16 O 0.4093(2) 0.4845(5) 0.1576(4) 0.0209(15) Uani 1 1 d U . .
C17 C 0.4579(4) 0.3166(8) 0.1861(7) 0.025(2) Uani 1 1 d U . .
H17A H 0.4719 0.2813 0.2502 0.03 Uiso 1 1 calc R . .
H17B H 0.4801 0.3063 0.159 0.03 Uiso 1 1 calc R . .
Cl17 Cl 0.40506(10) 0.2419(2) 0.1135(2) 0.0471(8) Uani 1 1 d . . .
C101 C 0.3064(3) 0.6287(10) 0.0516(6) 0.024(2) Uani 1 1 d U . .
C102 C 0.3126(3) 0.7293(9) 0.1054(6) 0.023(2) Uani 1 1 d U . .
H102 H 0.2944 0.7394 0.1383 0.028 Uiso 1 1 calc R . .
C103 C 0.3457(4) 0.8189(9) 0.1131(7) 0.030(3) Uani 1 1 d U . .
H103 H 0.3497 0.8866 0.1512 0.036 Uiso 1 1 calc R . .
C104 C 0.3717(4) 0.8040(9) 0.0635(7) 0.030(3) Uani 1 1 d U . .
C105 C 0.3681(4) 0.7042(9) 0.0116(7) 0.034(3) Uani 1 1 d U . .
H105 H 0.387 0.6924 -0.0198 0.041 Uiso 1 1 calc R . .
C106 C 0.3336(3) 0.6164(9) 0.0072(6) 0.025(2) Uani 1 1 d U . .
H106 H 0.3302 0.5472 -0.0289 0.031 Uiso 1 1 calc R . .
C107 C 0.2708(4) 0.5374(10) 0.0460(7) 0.031(3) Uani 1 1 d . . .
H107 H 0.275 0.5226 0.1117 0.038 Uiso 1 1 calc R . .
C108 C 0.2212(4) 0.5887(11) -0.0130(8) 0.049(4) Uani 1 1 d . . .
H10A H 0.2147 0.5941 -0.0797 0.073 Uiso 1 1 calc R . .
H10B H 0.2194 0.6671 0.0107 0.073 Uiso 1 1 calc R . .
H10C H 0.1982 0.537 -0.0072 0.073 Uiso 1 1 calc R . .
C109 C 0.2759(4) 0.4203(11) 0.0045(8) 0.049(3) Uani 1 1 d . . .
H10D H 0.2701 0.4319 -0.0614 0.073 Uiso 1 1 calc R . .
H10E H 0.2534 0.3639 0.0067 0.073 Uiso 1 1 calc R . .
H10F H 0.3075 0.39 0.0414 0.073 Uiso 1 1 calc R . .
C110 C 0.4089(4) 0.8950(9) 0.0754(7) 0.032(3) Uani 1 1 d . . .
H11A H 0.4355 0.8556 0.0735 0.048 Uiso 1 1 calc R . .
H11B H 0.419 0.9351 0.1363 0.048 Uiso 1 1 calc R . .
H11C H 0.396 0.9527 0.024 0.048 Uiso 1 1 calc R . .
N21 N 0.3829(3) 0.6872(7) 0.3534(6) 0.025(2) Uani 1 1 d . . .
N22 N 0.3744(3) 0.6041(6) 0.2784(5) 0.0194(19) Uani 1 1 d U . .
C211 C 0.3812(4) 0.8126(8) 0.3358(7) 0.021(2) Uani 1 1 d U . .
C212 C 0.3404(4) 0.8734(9) 0.3160(7) 0.032(2) Uani 1 1 d U . .
H212 H 0.3139 0.8326 0.3124 0.038 Uiso 1 1 calc R . .
C213 C 0.3385(4) 0.9953(10) 0.3014(8) 0.040(3) Uani 1 1 d U . .
H213 H 0.3111 1.0378 0.2899 0.048 Uiso 1 1 calc R . .
C214 C 0.3766(4) 1.0532(10) 0.3036(7) 0.032(3) Uani 1 1 d U . .
H214 H 0.3752 1.1343 0.2883 0.038 Uiso 1 1 calc R . .
C215 C 0.4172(4) 0.9889(10) 0.3291(7) 0.037(3) Uani 1 1 d U . .
H215 H 0.4443 1.0294 0.3357 0.045 Uiso 1 1 calc R . .
C216 C 0.4201(4) 0.8712(9) 0.3449(6) 0.027(2) Uani 1 1 d U . .
H216 H 0.4485 0.8306 0.362 0.033 Uiso 1 1 calc R . .
C23 C 0.3653(3) 0.5045(8) 0.3129(6) 0.017(2) Uani 1 1 d U . .
C231 C 0.3567(4) 0.3913(9) 0.2555(8) 0.038(3) Uani 1 1 d . . .
H23A H 0.3537 0.4097 0.1924 0.057 Uiso 1 1 calc R . .
H23B H 0.3281 0.354 0.2495 0.057 Uiso 1 1 calc R . .
H23C H 0.383 0.3375 0.2877 0.057 Uiso 1 1 calc R . .
C24 C 0.3648(3) 0.5178(8) 0.3987(6) 0.018(2) Uani 1 1 d . . .
C25 C 0.3764(3) 0.6438(11) 0.4243(6) 0.0210(19) Uani 1 1 d . . .
O25 O 0.3784(2) 0.6970(6) 0.4940(4) 0.0266(17) Uani 1 1 d . . .
C26 C 0.3570(3) 0.4386(9) 0.4589(7) 0.026(2) Uani 1 1 d . . .
O26 O 0.3588(2) 0.4688(6) 0.5373(5) 0.0274(17) Uani 1 1 d . . .
C27 C 0.3472(4) 0.3088(9) 0.4323(7) 0.035(3) Uani 1 1 d . . .
H27A H 0.3747 0.2734 0.4297 0.042 Uiso 1 1 calc R . .
H27B H 0.3207 0.3027 0.3684 0.042 Uiso 1 1 calc R . .
Cl27 Cl 0.33414(11) 0.2287(2) 0.51312(19) 0.0444(8) Uani 1 1 d . . .
C201 C 0.3276(4) 0.5768(10) 0.6812(7) 0.030(3) Uani 1 1 d U . .
C202 C 0.3579(4) 0.6544(12) 0.7291(7) 0.036(3) Uani 1 1 d U . .
H202 H 0.3796 0.6364 0.7923 0.044 Uiso 1 1 calc R . .
C203 C 0.3602(4) 0.7670(10) 0.6915(8) 0.040(3) Uani 1 1 d U . .
H203 H 0.3824 0.8232 0.7305 0.048 Uiso 1 1 calc R . .
C204 C 0.3313(4) 0.7937(10) 0.6016(8) 0.038(3) Uani 1 1 d U . .
C205 C 0.2978(4) 0.7158(10) 0.5451(8) 0.033(3) Uani 1 1 d U . .
H205 H 0.2762 0.7352 0.4821 0.04 Uiso 1 1 calc R . .
C206 C 0.2970(4) 0.6052(10) 0.5851(8) 0.037(3) Uani 1 1 d U . .
H206 H 0.2753 0.5477 0.5468 0.045 Uiso 1 1 calc R . .
C207 C 0.3239(4) 0.4543(12) 0.7191(9) 0.052(3) Uani 1 1 d U . .
H207 H 0.3267 0.3954 0.6749 0.063 Uiso 1 1 calc R . .
C208 C 0.3619(5) 0.4269(13) 0.8161(8) 0.059(3) Uani 1 1 d U . .
H20A H 0.3922 0.4343 0.8159 0.088 Uiso 1 1 calc R . .
H20B H 0.3581 0.3465 0.8337 0.088 Uiso 1 1 calc R . .
H20C H 0.3603 0.4821 0.8621 0.088 Uiso 1 1 calc R . .
C209 C 0.2756(5) 0.4380(14) 0.7140(10) 0.070(4) Uani 1 1 d U . .
H20D H 0.2711 0.4956 0.7552 0.105 Uiso 1 1 calc R . .
H20E H 0.2729 0.3584 0.7348 0.105 Uiso 1 1 calc R . .
H20F H 0.2518 0.4495 0.6486 0.105 Uiso 1 1 calc R . .
C210 C 0.3349(4) 0.9169(10) 0.5597(9) 0.048(3) Uani 1 1 d . . .
H21A H 0.3299 0.9069 0.4942 0.072 Uiso 1 1 calc R . .
H21B H 0.3658 0.9503 0.5976 0.072 Uiso 1 1 calc R . .
H21C H 0.3112 0.9699 0.5611 0.072 Uiso 1 1 calc R . .
S1 S 0.5 0.2985(4) 0.5 0.0411(11) Uani 1 2 d SD . .
O11 O 0.4657(6) 0.2833(16) 0.5364(13) 0.070(6) Uani 0.5 1 d PDU . .
O12 O 0.4789(8) 0.2679(17) 0.4037(9) 0.071(6) Uani 0.5 1 d PDU . .
O13 O 0.5424(5) 0.2558(16) 0.5613(15) 0.075(6) Uani 0.5 1 d PDU . .
C1 C 0.5 0.4577(11) 0.5 0.039(4) Uani 1 2 d SDU . .
F11 F 0.5334(4) 0.4853(11) 0.4645(8) 0.047(4) Uani 0.5 1 d PDU . .
F12 F 0.5262(6) 0.4982(14) 0.5856(9) 0.051(5) Uani 0.5 1 d PDU . .
F13 F 0.4659(6) 0.5140(17) 0.4490(14) 0.078(7) Uani 0.5 1 d PDU . .
S2 S 0.24035(10) 0.5461(3) 0.2784(2) 0.0417(8) Uani 1 1 d D . .
O21 O 0.2612(3) 0.6513(9) 0.2704(6) 0.067(2) Uani 1 1 d D . .
O22 O 0.2465(3) 0.5034(10) 0.3651(6) 0.083(3) Uani 1 1 d D . .
O23 O 0.2464(3) 0.4597(8) 0.2169(7) 0.075(3) Uani 1 1 d D . .
C2 C 0.1785(4) 0.5809(11) 0.2147(9) 0.064(4) Uani 1 1 d D . .
F21 F 0.1531(2) 0.4779(7) 0.2012(5) 0.075(3) Uani 1 1 d D . .
F22 F 0.1664(2) 0.6204(6) 0.1312(4) 0.056(2) Uani 1 1 d D . .
F23 F 0.1658(3) 0.6432(10) 0.2659(5) 0.088(2) Uani 1 1 d D . .
S3 S 0.5 0.6644(4) 0 0.0424(11) Uani 1 2 d SD . .
O31 O 0.5071(11) 0.7051(16) 0.0881(11) 0.085(9) Uani 0.5 1 d PD . .
O32 O 0.5305(7) 0.6789(17) -0.0387(17) 0.071(7) Uani 0.5 1 d PD . .
O33 O 0.4529(5) 0.6984(14) -0.0706(13) 0.062(5) Uani 0.5 1 d PD . .
C3 C 0.4895(6) 0.5071(12) 0.0063(13) 0.040(7) Uani 0.5 1 d PDU . .
F31 F 0.4859(8) 0.451(2) -0.0755(15) 0.045(7) Uani 0.5 1 d PDU . .
F32 F 0.4502(5) 0.4811(13) 0.0081(10) 0.067(4) Uani 0.5 1 d PDU . .
F33 F 0.5252(7) 0.461(2) 0.0703(17) 0.058(8) Uani 0.5 1 d PDU . .
C10 C 0.4888(6) 0.1109(9) 0.0232(11) 0.056(8) Uani 0.5 1 d PDU A 1
H10 H 0.48 0.1123 0.0763 0.067 Uiso 0.5 1 calc PR A 1
Cl1 Cl 0.5 -0.0334(4) 0 0.119(3) Uani 1 2 d SD . 1
Cl2 Cl 0.4473(5) 0.1838(8) -0.0756(9) 0.059(3) Uani 0.5 1 d PD . 1
Cl3 Cl 0.5406(7) 0.1898(14) 0.0534(14) 0.136(8) Uani 0.5 1 d PD . 1
O1 O 0.2447(4) 0.2136(11) 0.2397(11) 0.125(5) Uani 1 1 d . . .
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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 0 1 0.0455
2 0 -1 0.067
1 0 0 0.0246
-1 0 0 0.0483
-1 0 -2 0.1073
0 -1 0 0.0346
0 1 0 0.0548
1 0 2 0.053
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
O15 Ru1 O16 86.0(2) . .
O15 Ru1 C106 141.0(3) . .
O16 Ru1 C106 88.0(3) . .
O15 Ru1 C102 134.2(3) . .
O16 Ru1 C102 139.0(3) . .
C106 Ru1 C102 66.0(3) . .
O15 Ru1 N22 88.5(3) . .
O16 Ru1 N22 87.8(3) . .
C106 Ru1 N22 129.8(3) . .
C102 Ru1 N22 85.9(3) . .
O15 Ru1 C103 99.5(3) . .
O16 Ru1 C103 167.2(3) . .
C106 Ru1 C103 80.4(4) . .
C102 Ru1 C103 39.1(4) . .
N22 Ru1 C103 103.8(3) . .
O15 Ru1 C105 103.3(3) . .
O16 Ru1 C105 99.5(3) . .
C106 Ru1 C105 40.1(4) . .
C102 Ru1 C105 81.0(4) . .
N22 Ru1 C105 166.4(4) . .
C103 Ru1 C105 68.0(4) . .
O15 Ru1 C104 87.8(3) . .
O16 Ru1 C104 132.3(4) . .
C106 Ru1 C104 68.4(4) . .
C102 Ru1 C104 68.4(4) . .
N22 Ru1 C104 139.2(3) . .
C103 Ru1 C104 37.4(4) . .
C105 Ru1 C104 37.0(4) . .
O15 Ru1 C101 168.3(3) . .
O16 Ru1 C101 104.2(3) . .
C106 Ru1 C101 36.3(3) . .
C102 Ru1 C101 37.2(4) . .
N22 Ru1 C101 97.5(3) . .
C103 Ru1 C101 69.3(4) . .
C105 Ru1 C101 69.7(4) . .
C104 Ru1 C101 81.1(4) . .
O25 Ru2 O26 86.1(3) . .
O25 Ru2 C206 122.5(3) . .
O26 Ru2 C206 86.2(4) . .
O25 Ru2 C204 89.5(3) . .
O26 Ru2 C204 145.8(4) . .
C206 Ru2 C204 67.8(4) . .
O25 Ru2 N12 86.6(3) . 2_656
O26 Ru2 N12 87.2(3) . 2_656
C206 Ru2 N12 149.5(4) . 2_656
C204 Ru2 N12 126.4(4) . 2_656
O25 Ru2 C203 113.6(4) . .
O26 Ru2 C203 159.5(4) . .
C206 Ru2 C203 78.5(4) . .
C204 Ru2 C203 36.4(4) . .
N12 Ru2 C203 99.0(4) 2_656 .
O25 Ru2 C202 152.1(4) . .
O26 Ru2 C202 121.8(4) . .
C206 Ru2 C202 65.4(4) . .
C204 Ru2 C202 68.1(4) . .
N12 Ru2 C202 93.4(3) 2_656 .
C203 Ru2 C202 38.8(4) . .
O25 Ru2 C205 92.6(3) . .
O26 Ru2 C205 109.0(4) . .
C206 Ru2 C205 38.6(4) . .
C204 Ru2 C205 37.2(4) . .
N12 Ru2 C205 163.6(4) 2_656 .
C203 Ru2 C205 66.4(4) . .
C202 Ru2 C205 79.7(4) . .
O25 Ru2 C201 160.9(3) . .
O26 Ru2 C201 93.2(4) . .
C206 Ru2 C201 38.5(4) . .
C204 Ru2 C201 80.3(4) . .
N12 Ru2 C201 112.4(3) 2_656 .
C203 Ru2 C201 66.4(4) . .
C202 Ru2 C201 34.2(4) . .
C205 Ru2 C201 69.6(4) . .
C15 N11 C111 121.0(8) . .
C15 N11 N12 112.0(8) . .
C111 N11 N12 126.5(7) . .
C13 N12 N11 104.5(7) . .
C13 N12 Ru2 132.8(7) . 2_656
N11 N12 Ru2 122.7(5) . 2_656
C112 C111 C116 119.2(9) . .
C112 C111 N11 120.8(8) . .
C116 C111 N11 119.8(7) . .
C111 C112 C113 120.6(10) . .
C111 C112 H112 119.7 . .
C113 C112 H112 119.7 . .
C112 C113 C114 119.2(9) . .
C112 C113 H113 120.4 . .
C114 C113 H113 120.4 . .
C115 C114 C113 121.6(9) . .
C115 C114 H114 119.2 . .
C113 C114 H114 119.2 . .
C114 C115 C116 118.2(9) . .
C114 C115 H115 120.9 . .
C116 C115 H115 120.9 . .
C115 C116 C111 121.1(9) . .
C115 C116 H116 119.4 . .
C111 C116 H116 119.4 . .
N12 C13 C14 113.3(8) . .
N12 C13 C131 119.8(9) . .
C14 C13 C131 126.9(9) . .
C13 C131 H13A 109.5 . .
C13 C131 H13B 109.5 . .
H13A C131 H13B 109.5 . .
C13 C131 H13C 109.5 . .
H13A C131 H13C 109.5 . .
H13B C131 H13C 109.5 . .
C16 C14 C13 134.4(9) . .
C16 C14 C15 120.9(8) . .
C13 C14 C15 104.7(8) . .
O15 C15 N11 121.7(10) . .
O15 C15 C14 132.7(8) . .
N11 C15 C14 105.6(8) . .
C15 O15 Ru1 123.4(6) . .
O16 C16 C14 123.9(9) . .
O16 C16 C17 117.7(8) . .
C14 C16 C17 118.4(8) . .
C16 O16 Ru1 132.7(6) . .
C16 C17 Cl17 111.8(7) . .
C16 C17 H17A 109.3 . .
Cl17 C17 H17A 109.3 . .
C16 C17 H17B 109.3 . .
Cl17 C17 H17B 109.3 . .
H17A C17 H17B 107.9 . .
C106 C101 C102 117.1(9) . .
C106 C101 C107 123.1(9) . .
C102 C101 C107 119.8(9) . .
C106 C101 Ru1 69.4(5) . .
C102 C101 Ru1 69.5(5) . .
C107 C101 Ru1 131.4(7) . .
C101 C102 C103 122.3(9) . .
C101 C102 Ru1 73.3(6) . .
C103 C102 Ru1 70.8(6) . .
C101 C102 H102 118.9 . .
C103 C102 H102 118.9 . .
Ru1 C102 H102 129.8 . .
C104 C103 C102 118.4(10) . .
C104 C103 Ru1 72.1(6) . .
C102 C103 Ru1 70.1(6) . .
C104 C103 H103 120.8 . .
C102 C103 H103 120.8 . .
Ru1 C103 H103 129.2 . .
C105 C104 C103 121.8(10) . .
C105 C104 C110 118.9(10) . .
C103 C104 C110 118.9(10) . .
C105 C104 Ru1 71.0(6) . .
C103 C104 Ru1 70.5(6) . .
C110 C104 Ru1 126.8(7) . .
C104 C105 C106 116.5(10) . .
C104 C105 Ru1 72.0(6) . .
C106 C105 Ru1 68.9(5) . .
C104 C105 H105 121.7 . .
C106 C105 H105 121.7 . .
Ru1 C105 H105 129.5 . .
C101 C106 C105 123.8(9) . .
C101 C106 Ru1 74.3(5) . .
C105 C106 Ru1 71.0(5) . .
C101 C106 H106 118.1 . .
C105 C106 H106 118.1 . .
Ru1 C106 H106 129.2 . .
C101 C107 C109 113.5(9) . .
C101 C107 C108 108.9(9) . .
C109 C107 C108 110.4(9) . .
C101 C107 H107 108 . .
C109 C107 H107 108 . .
C108 C107 H107 108 . .
C107 C108 H10A 109.5 . .
C107 C108 H10B 109.5 . .
H10A C108 H10B 109.5 . .
C107 C108 H10C 109.5 . .
H10A C108 H10C 109.5 . .
H10B C108 H10C 109.5 . .
C107 C109 H10D 109.5 . .
C107 C109 H10E 109.5 . .
H10D C109 H10E 109.5 . .
C107 C109 H10F 109.5 . .
H10D C109 H10F 109.5 . .
H10E C109 H10F 109.5 . .
C104 C110 H11A 109.5 . .
C104 C110 H11B 109.5 . .
H11A C110 H11B 109.5 . .
C104 C110 H11C 109.5 . .
H11A C110 H11C 109.5 . .
H11B C110 H11C 109.5 . .
C25 N21 N22 114.1(8) . .
C25 N21 C211 121.5(9) . .
N22 N21 C211 120.7(7) . .
C23 N22 N21 102.4(7) . .
C23 N22 Ru1 135.1(6) . .
N21 N22 Ru1 122.5(5) . .
C216 C211 C212 120.5(10) . .
C216 C211 N21 120.5(9) . .
C212 C211 N21 118.9(9) . .
C211 C212 C213 119.8(11) . .
C211 C212 H212 120.1 . .
C213 C212 H212 120.1 . .
C214 C213 C212 119.7(11) . .
C214 C213 H213 120.1 . .
C212 C213 H213 120.1 . .
C213 C214 C215 117.7(11) . .
C213 C214 H214 121.1 . .
C215 C214 H214 121.1 . .
C216 C215 C214 123.4(11) . .
C216 C215 H215 118.3 . .
C214 C215 H215 118.3 . .
C215 C216 C211 118.6(10) . .
C215 C216 H216 120.7 . .
C211 C216 H216 120.7 . .
N22 C23 C24 114.1(8) . .
N22 C23 C231 118.9(8) . .
C24 C23 C231 127.0(9) . .
C23 C231 H23A 109.5 . .
C23 C231 H23B 109.5 . .
H23A C231 H23B 109.5 . .
C23 C231 H23C 109.5 . .
H23A C231 H23C 109.5 . .
H23B C231 H23C 109.5 . .
C23 C24 C26 132.8(9) . .
C23 C24 C25 105.3(8) . .
C26 C24 C25 121.9(8) . .
O25 C25 N21 127.4(11) . .
O25 C25 C24 128.5(9) . .
N21 C25 C24 104.1(8) . .
C25 O25 Ru2 127.9(7) . .
O26 C26 C24 123.0(9) . .
O26 C26 C27 116.4(9) . .
C24 C26 C27 120.5(9) . .
C26 O26 Ru2 132.0(6) . .
C26 C27 Cl27 112.7(7) . .
C26 C27 H27A 109 . .
Cl27 C27 H27A 109 . .
C26 C27 H27B 109 . .
Cl27 C27 H27B 109 . .
H27A C27 H27B 107.8 . .
C202 C201 C206 116.8(10) . .
C202 C201 C207 124.4(10) . .
C206 C201 C207 118.7(10) . .
C202 C201 Ru2 70.8(6) . .
C206 C201 Ru2 67.7(5) . .
C207 C201 Ru2 130.0(8) . .
C201 C202 C203 122.7(10) . .
C201 C202 Ru2 75.0(6) . .
C203 C202 Ru2 70.3(6) . .
C201 C202 H202 118.6 . .
C203 C202 H202 118.6 . .
Ru2 C202 H202 128.4 . .
C204 C203 C202 120.3(11) . .
C204 C203 Ru2 71.4(7) . .
C202 C203 Ru2 70.8(6) . .
C204 C203 H203 119.9 . .
C202 C203 H203 119.9 . .
Ru2 C203 H203 130.6 . .
C203 C204 C205 120.9(11) . .
C203 C204 C210 120.1(11) . .
C205 C204 C210 119.0(10) . .
C203 C204 Ru2 72.2(7) . .
C205 C204 Ru2 72.5(7) . .
C210 C204 Ru2 128.8(8) . .
C204 C205 C206 116.8(10) . .
C204 C205 Ru2 70.3(7) . .
C206 C205 Ru2 69.2(6) . .
C204 C205 H205 121.6 . .
C206 C205 H205 121.6 . .
Ru2 C205 H205 131.4 . .
C205 C206 C201 122.3(10) . .
C205 C206 Ru2 72.3(6) . .
C201 C206 Ru2 73.8(6) . .
C205 C206 H206 118.8 . .
C201 C206 H206 118.8 . .
Ru2 C206 H206 127.2 . .
C208 C207 C209 111.8(10) . .
C208 C207 C201 114.4(11) . .
C209 C207 C201 110.0(10) . .
C208 C207 H207 106.7 . .
C209 C207 H207 106.7 . .
C201 C207 H207 106.7 . .
C207 C208 H20A 109.5 . .
C207 C208 H20B 109.5 . .
H20A C208 H20B 109.5 . .
C207 C208 H20C 109.5 . .
H20A C208 H20C 109.5 . .
H20B C208 H20C 109.5 . .
C207 C209 H20D 109.5 . .
C207 C209 H20E 109.5 . .
H20D C209 H20E 109.5 . .
C207 C209 H20F 109.5 . .
H20D C209 H20F 109.5 . .
H20E C209 H20F 109.5 . .
C204 C210 H21A 109.5 . .
C204 C210 H21B 109.5 . .
H21A C210 H21B 109.5 . .
C204 C210 H21C 109.5 . .
H21A C210 H21C 109.5 . .
H21B C210 H21C 109.5 . .
O13 S1 O12 121.7(11) . .
O13 S1 O12 121.7(11) 2_656 2_656
O13 S1 O11 111.7(11) 2_656 2_656
O12 S1 O11 108.3(10) 2_656 2_656
O13 S1 O11 111.7(11) . .
O12 S1 O11 108.3(10) . .
O13 S1 C1 110.9(8) . .
O13 S1 C1 110.9(8) 2_656 .
O12 S1 C1 104.4(8) . .
O12 S1 C1 104.4(8) 2_656 .
O11 S1 C1 96.8(7) 2_656 .
O11 S1 C1 96.8(7) . .
F13 C1 F12 118.1(13) . .
F13 C1 F12 118.1(13) 2_656 2_656
F13 C1 F11 103.6(11) . .
F12 C1 F11 94.5(9) . .
F13 C1 F11 103.6(11) 2_656 2_656
F12 C1 F11 94.5(9) 2_656 2_656
F13 C1 S1 121.8(11) . .
F12 C1 S1 110.5(9) . .
F11 C1 S1 102.5(7) . .
O22 S2 O21 121.8(6) . .
O22 S2 O23 114.9(7) . .
O21 S2 O23 107.7(6) . .
O22 S2 C2 105.0(6) . .
O21 S2 C2 102.2(5) . .
O23 S2 C2 102.5(6) . .
F23 C2 F22 115.1(11) . .
F23 C2 F21 103.5(10) . .
F22 C2 F21 104.6(9) . .
F23 C2 S2 110.6(9) . .
F22 C2 S2 113.5(8) . .
F21 C2 S2 108.8(8) . .
O32 S3 O31 125.2(11) 2_655 2_655
O32 S3 O31 125.2(11) . .
O32 S3 O33 109.1(11) 2_655 2_655
O31 S3 O33 108.9(12) 2_655 2_655
O32 S3 O33 109.1(11) . .
O31 S3 O33 108.9(12) . .
O32 S3 C3 109.0(9) . .
O31 S3 C3 102.9(9) . .
O33 S3 C3 98.4(8) . .
O32 S3 C3 109.0(9) 2_655 2_655
O31 S3 C3 102.9(9) 2_655 2_655
O33 S3 C3 98.4(8) 2_655 2_655
F33 C3 F32 115.6(17) . .
F33 C3 F31 102.9(13) . .
F32 C3 F31 103.7(15) . .
F33 C3 S3 109.1(16) . .
F32 C3 S3 115.1(12) . .
F31 C3 S3 109.6(14) . .
Cl2 C10 Cl1 113.9(8) . .
Cl2 C10 Cl3 104.6(9) . .
Cl1 C10 Cl3 106.1(9) . .
Cl2 C10 H10 110.7 . .
Cl1 C10 H10 110.7 . .
Cl3 C10 H10 110.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 O15 2.089(6) .
Ru1 O16 2.099(6) .
Ru1 C106 2.135(8) .
Ru1 C102 2.148(10) .
Ru1 N22 2.152(7) .
Ru1 C103 2.156(10) .
Ru1 C105 2.163(10) .
Ru1 C104 2.176(10) .
Ru1 C101 2.196(8) .
Ru2 O25 2.056(6) .
Ru2 O26 2.089(7) .
Ru2 C206 2.121(10) .
Ru2 C204 2.135(12) .
Ru2 N12 2.137(8) 2_656
Ru2 C203 2.146(11) .
Ru2 C202 2.153(9) .
Ru2 C205 2.163(11) .
Ru2 C201 2.202(10) .
N11 C15 1.372(11) .
N11 C111 1.423(11) .
N11 N12 1.423(10) .
N12 C13 1.321(12) .
N12 Ru2 2.137(8) 2_656
C111 C112 1.370(8) .
C111 C116 1.391(8) .
C112 C113 1.380(8) .
C112 H112 0.95 .
C113 C114 1.382(8) .
C113 H113 0.95 .
C114 C115 1.372(8) .
C114 H114 0.95 .
C115 C116 1.384(8) .
C115 H115 0.95 .
C116 H116 0.95 .
C13 C14 1.422(13) .
C13 C131 1.509(12) .
C131 H13A 0.98 .
C131 H13B 0.98 .
C131 H13C 0.98 .
C14 C16 1.401(13) .
C14 C15 1.441(14) .
C15 O15 1.261(11) .
C16 O16 1.235(10) .
C16 C17 1.539(13) .
C17 Cl17 1.784(10) .
C17 H17A 0.99 .
C17 H17B 0.99 .
C101 C106 1.350(12) .
C101 C102 1.386(13) .
C101 C107 1.520(14) .
C102 C103 1.441(14) .
C102 H102 0.95 .
C103 C104 1.388(14) .
C103 H103 0.95 .
C104 C105 1.376(14) .
C104 C110 1.529(14) .
C105 C106 1.473(14) .
C105 H105 0.95 .
C106 H106 0.95 .
C107 C109 1.526(16) .
C107 C108 1.558(14) .
C107 H107 1 .
C108 H10A 0.98 .
C108 H10B 0.98 .
C108 H10C 0.98 .
C109 H10D 0.98 .
C109 H10E 0.98 .
C109 H10F 0.98 .
C110 H11A 0.98 .
C110 H11B 0.98 .
C110 H11C 0.98 .
N21 C25 1.324(11) .
N21 N22 1.443(10) .
N21 C211 1.450(12) .
N22 C23 1.347(11) .
C211 C216 1.367(14) .
C211 C212 1.390(14) .
C212 C213 1.403(14) .
C212 H212 0.95 .
C213 C214 1.378(15) .
C213 H213 0.95 .
C214 C215 1.389(15) .
C214 H214 0.95 .
C215 C216 1.358(14) .
C215 H215 0.95 .
C216 H216 0.95 .
C23 C24 1.371(13) .
C23 C231 1.528(13) .
C231 H23A 0.98 .
C231 H23B 0.98 .
C231 H23C 0.98 .
C24 C26 1.412(13) .
C24 C25 1.491(15) .
C25 O25 1.232(10) .
C26 O26 1.263(11) .
C26 C27 1.529(14) .
C27 Cl27 1.767(11) .
C27 H27A 0.99 .
C27 H27B 0.99 .
C201 C202 1.281(15) .
C201 C206 1.428(14) .
C201 C207 1.543(16) .
C202 C203 1.429(16) .
C202 H202 0.95 .
C203 C204 1.338(15) .
C203 H203 0.95 .
C204 C205 1.373(15) .
C204 C210 1.577(16) .
C205 C206 1.415(14) .
C205 H205 0.95 .
C206 H206 0.95 .
C207 C208 1.505(16) .
C207 C209 1.533(17) .
C207 H207 1 .
C208 H20A 0.98 .
C208 H20B 0.98 .
C208 H20C 0.98 .
C209 H20D 0.98 .
C209 H20E 0.98 .
C209 H20F 0.98 .
C210 H21A 0.98 .
C210 H21B 0.98 .
C210 H21C 0.98 .
S1 O13 1.361(13) .
S1 O13 1.361(13) 2_656
S1 O12 1.405(13) .
S1 O12 1.405(13) 2_656
S1 O11 1.466(13) 2_656
S1 O11 1.466(13) .
S1 C1 1.813(12) .
C1 F13 1.214(15) 2_656
C1 F13 1.214(15) .
C1 F12 1.315(12) .
C1 F12 1.315(12) 2_656
C1 F11 1.453(11) .
C1 F11 1.453(11) 2_656
S2 O22 1.382(9) .
S2 O21 1.405(9) .
S2 O23 1.456(9) .
S2 C2 1.826(12) .
C2 F23 1.273(13) .
C2 F22 1.278(11) .
C2 F21 1.390(12) .
S3 O32 1.379(13) .
S3 O32 1.379(13) 2_655
S3 O31 1.386(12) 2_655
S3 O31 1.386(12) .
S3 O33 1.475(13) 2_655
S3 O33 1.475(13) .
S3 C3 1.832(14) .
S3 C3 1.832(14) 2_655
C3 F33 1.255(18) .
C3 F32 1.313(15) .
C3 F31 1.397(17) .
C10 Cl2 1.744(10) .
C10 Cl1 1.754(9) .
C10 Cl3 1.759(10) .
C10 H10 1 .
