#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:28:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179846 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/42/7014253.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_7014253
loop_
_publ_author_name
'Zampese, Jennifer A.'
'Keene, F. Richard'
'Steel, Peter J.'
_publ_section_title
;
 Diastereoisomeric dinuclear ruthenium complexes of
 2,5-di(2-pyridyl)thiazolo[5,4-d]thiazole.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4124
_journal_page_last               4129
_journal_paper_doi               10.1039/b412344a
_journal_year                    2004
_chemical_formula_sum            'C54 H46 F24 N12 O3 P4 Ru2 S2'
_chemical_formula_weight         1757.17
_chemical_name_common            'Complex 7rac'
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.061(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.046(3)
_cell_length_b                   25.921(4)
_cell_length_c                   16.712(3)
_cell_measurement_reflns_used    5134
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      20.81
_cell_measurement_theta_min      2.44
_cell_volume                     6934(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      163(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1144
_diffrn_reflns_av_sigmaI/netI    0.0894
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            64134
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    0.704
_exptl_absorpt_correction_T_max  0.9930
_exptl_absorpt_correction_T_min  0.8273
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3496
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.993
_refine_diff_density_min         -0.805
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     915
_refine_ls_number_reflns         9024
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1210
_refine_ls_R_factor_gt           0.0590
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0998P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1459
_refine_ls_wR_factor_ref         0.1749
_reflns_number_gt                5327
_reflns_number_total             9024
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b412344a.txt
_cod_data_source_block           3jz3r
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        6933.5(19)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7014253
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 -0.26455(4) 0.82961(3) 0.71904(5) 0.0357(2) Uani 1 1 d . . .
Ru2 Ru 0.17704(4) 0.89621(3) 0.68302(4) 0.0334(2) Uani 1 1 d . . .
S1 S 0.00306(14) 0.78639(8) 0.69579(14) 0.0372(6) Uani 1 1 d . . .
C2 C -0.1029(5) 0.7844(3) 0.7026(5) 0.033(2) Uani 1 1 d . . .
N3 N -0.1432(4) 0.8291(3) 0.6911(4) 0.0310(17) Uani 1 1 d . . .
C4 C -0.0864(5) 0.8661(3) 0.6748(5) 0.031(2) Uani 1 1 d . . .
S1A S -0.09676(14) 0.93050(8) 0.65074(14) 0.0374(6) Uani 1 1 d . . .
C2A C 0.0098(5) 0.9325(3) 0.6465(5) 0.030(2) Uani 1 1 d . . .
N3A N 0.0506(4) 0.8884(3) 0.6611(4) 0.0288(17) Uani 1 1 d . . .
C4A C -0.0052(5) 0.8511(3) 0.6761(5) 0.029(2) Uani 1 1 d . . .
N1' N -0.2308(4) 0.7526(3) 0.7378(4) 0.0351(18) Uani 1 1 d . . .
C2' C -0.1522(5) 0.7403(3) 0.7212(5) 0.034(2) Uani 1 1 d . . .
C3' C -0.1225(6) 0.6908(4) 0.7219(5) 0.042(2) Uani 1 1 d . . .
H3' H -0.0664 0.6839 0.7106 0.051 Uiso 1 1 calc R . .
C4' C -0.1761(7) 0.6509(4) 0.7397(6) 0.050(3) Uani 1 1 d . . .
H4' H -0.1577 0.6160 0.7402 0.060 Uiso 1 1 calc R . .
C5' C -0.2560(6) 0.6631(4) 0.7566(6) 0.051(3) Uani 1 1 d . . .
H5' H -0.2940 0.6367 0.7691 0.061 Uiso 1 1 calc R . .
C6' C -0.2808(6) 0.7140(4) 0.7551(6) 0.046(3) Uani 1 1 d . . .
H6' H -0.3364 0.7219 0.7671 0.055 Uiso 1 1 calc R . .
N1" N 0.1415(4) 0.9708(3) 0.6491(4) 0.0334(18) Uani 1 1 d . . .
C2" C 0.0587(6) 0.9776(3) 0.6339(5) 0.032(2) Uani 1 1 d . . .
C3" C 0.0257(6) 1.0241(3) 0.6062(5) 0.041(2) Uani 1 1 d . . .
H3" H -0.0330 1.0284 0.5968 0.049 Uiso 1 1 calc R . .
C4" C 0.0792(7) 1.0639(3) 0.5924(6) 0.052(3) Uani 1 1 d . . .
H4" H 0.0579 1.0961 0.5732 0.063 Uiso 1 1 calc R . .
C5" C 0.1637(7) 1.0568(4) 0.6066(6) 0.052(3) Uani 1 1 d . . .
H5" H 0.2015 1.0839 0.5966 0.062 Uiso 1 1 calc R . .
C6" C 0.1926(6) 1.0108(4) 0.6350(6) 0.043(2) Uani 1 1 d . . .
H6" H 0.2512 1.0064 0.6455 0.052 Uiso 1 1 calc R . .
N11 N -0.3868(5) 0.8214(3) 0.7452(5) 0.044(2) Uani 1 1 d . . .
C12 C -0.4384(6) 0.8021(4) 0.6865(6) 0.046(3) Uani 1 1 d . . .
C13 C -0.5207(6) 0.7921(4) 0.6992(7) 0.061(3) Uani 1 1 d . . .
H13A H -0.5571 0.7783 0.6573 0.073 Uiso 1 1 calc R . .
C14 C -0.5493(7) 0.8020(4) 0.7720(8) 0.064(3) Uani 1 1 d . . .
H14A H -0.6056 0.7941 0.7812 0.077 Uiso 1 1 calc R . .
C15 C -0.4987(7) 0.8231(4) 0.8320(7) 0.060(3) Uani 1 1 d . . .
H15A H -0.5188 0.8317 0.8824 0.072 Uiso 1 1 calc R . .
C16 C -0.4163(6) 0.8313(4) 0.8158(6) 0.048(3) Uani 1 1 d . . .
H16A H -0.3790 0.8448 0.8573 0.058 Uiso 1 1 calc R . .
N21 N -0.3172(5) 0.8050(3) 0.6103(4) 0.0361(18) Uani 1 1 d . . .
C22 C -0.4000(6) 0.7940(4) 0.6098(6) 0.046(3) Uani 1 1 d . . .
C23 C -0.4438(8) 0.7769(4) 0.5407(7) 0.064(3) Uani 1 1 d . . .
H23A H -0.5019 0.7699 0.5397 0.077 Uiso 1 1 calc R . .
C24 C -0.4001(8) 0.7704(4) 0.4731(7) 0.070(3) Uani 1 1 d . . .
H24A H -0.4285 0.7588 0.4246 0.084 Uiso 1 1 calc R . .
C25 C -0.3158(7) 0.7806(4) 0.4752(6) 0.057(3) Uani 1 1 d . . .
H25A H -0.2855 0.7760 0.4288 0.068 Uiso 1 1 calc R . .
C26 C -0.2771(7) 0.7974(4) 0.5448(6) 0.050(3) Uani 1 1 d . . .
H26A H -0.2188 0.8040 0.5468 0.059 Uiso 1 1 calc R . .
N31 N -0.2854(4) 0.9066(3) 0.6998(5) 0.0370(19) Uani 1 1 d . . .
C32 C -0.2626(6) 0.9383(4) 0.7622(6) 0.044(3) Uani 1 1 d . . .
C33 C -0.2791(7) 0.9905(4) 0.7559(8) 0.061(3) Uani 1 1 d . . .
H33A H -0.2637 1.0126 0.7997 0.073 Uiso 1 1 calc R . .
C34 C -0.3169(7) 1.0103(4) 0.6882(8) 0.068(3) Uani 1 1 d . . .
H34A H -0.3287 1.0461 0.6851 0.081 Uiso 1 1 calc R . .
C35 C -0.3379(6) 0.9799(4) 0.6253(7) 0.057(3) Uani 1 1 d . . .
H35A H -0.3636 0.9938 0.5771 0.069 Uiso 1 1 calc R . .
C36 C -0.3211(6) 0.9273(4) 0.6324(6) 0.047(3) Uani 1 1 d . . .
H36A H -0.3353 0.9054 0.5879 0.057 Uiso 1 1 calc R . .
N41 N -0.2200(4) 0.8613(3) 0.8265(4) 0.0372(19) Uani 1 1 d . . .
C42 C -0.2215(6) 0.9138(4) 0.8328(6) 0.045(3) Uani 1 1 d . . .
C43 C -0.1856(7) 0.9395(4) 0.8967(7) 0.066(3) Uani 1 1 d . . .
H43A H -0.1871 0.9762 0.8985 0.079 Uiso 1 1 calc R . .
C44 C -0.1473(7) 0.9121(4) 0.9583(7) 0.070(3) Uani 1 1 d . . .
H44A H -0.1227 0.9296 1.0041 0.083 Uiso 1 1 calc R . .
C45 C -0.1442(7) 0.8597(4) 0.9544(7) 0.064(3) Uani 1 1 d . . .
H45A H -0.1165 0.8404 0.9967 0.076 Uiso 1 1 calc R . .
C46 C -0.1810(6) 0.8354(4) 0.8895(6) 0.048(3) Uani 1 1 d . . .
H46A H -0.1796 0.7987 0.8878 0.057 Uiso 1 1 calc R . .
N51 N 0.3021(4) 0.9111(3) 0.7025(5) 0.041(2) Uani 1 1 d . . .
C52 C 0.3475(6) 0.9090(3) 0.6379(6) 0.039(2) Uani 1 1 d . . .
C53 C 0.4309(6) 0.9213(4) 0.6431(8) 0.055(3) Uani 1 1 d . . .
H53A H 0.4623 0.9198 0.5971 0.065 Uiso 1 1 calc R . .
C54 C 0.4675(7) 0.9358(4) 0.7150(9) 0.068(3) Uani 1 1 d . . .
H54A H 0.5247 0.9456 0.7191 0.081 Uiso 1 1 calc R . .
C55 C 0.4234(7) 0.9365(4) 0.7815(7) 0.064(3) Uani 1 1 d . . .
H55A H 0.4495 0.9453 0.8324 0.076 Uiso 1 1 calc R . .
C56 C 0.3413(6) 0.9242(4) 0.7732(6) 0.049(3) Uani 1 1 d . . .
H56A H 0.3100 0.9249 0.8194 0.059 Uiso 1 1 calc R . .
N61 N 0.2158(5) 0.8878(3) 0.5700(4) 0.0379(19) Uani 1 1 d . . .
C62 C 0.2998(6) 0.8945(3) 0.5626(6) 0.041(2) Uani 1 1 d . . .
C63 C 0.3320(7) 0.8866(4) 0.4897(7) 0.062(3) Uani 1 1 d . . .
H63A H 0.3905 0.8896 0.4850 0.074 Uiso 1 1 calc R . .
C64 C 0.2808(9) 0.8745(4) 0.4241(7) 0.072(4) Uani 1 1 d . . .
H64A H 0.3032 0.8690 0.3737 0.087 Uiso 1 1 calc R . .
C65 C 0.1971(7) 0.8703(4) 0.4312(6) 0.059(3) Uani 1 1 d . . .
H65A H 0.1606 0.8629 0.3854 0.071 Uiso 1 1 calc R . .
C66 C 0.1659(6) 0.8768(3) 0.5039(6) 0.043(2) Uani 1 1 d . . .
H66A H 0.1074 0.8734 0.5083 0.052 Uiso 1 1 calc R . .
N71 N 0.1950(4) 0.8213(3) 0.7152(4) 0.0372(19) Uani 1 1 d . . .
C72 C 0.1762(6) 0.8083(4) 0.7901(6) 0.045(3) Uani 1 1 d . . .
C73 C 0.1782(7) 0.7578(4) 0.8153(7) 0.067(3) Uani 1 1 d . . .
H73A H 0.1676 0.7496 0.8690 0.080 Uiso 1 1 calc R . .
C74 C 0.1955(8) 0.7193(4) 0.7629(7) 0.075(4) Uani 1 1 d . . .
H74A H 0.1940 0.6843 0.7795 0.090 Uiso 1 1 calc R . .
C75 C 0.2146(8) 0.7311(4) 0.6878(7) 0.074(4) Uani 1 1 d . . .
H75A H 0.2276 0.7049 0.6509 0.089 Uiso 1 1 calc R . .
C76 C 0.2147(6) 0.7830(4) 0.6659(6) 0.051(3) Uani 1 1 d . . .
H76A H 0.2295 0.7917 0.6135 0.062 Uiso 1 1 calc R . .
N81 N 0.1483(4) 0.8980(3) 0.8005(4) 0.0389(19) Uani 1 1 d . . .
C82 C 0.1494(6) 0.8518(4) 0.8382(6) 0.045(3) Uani 1 1 d . . .
C83 C 0.1251(6) 0.8465(4) 0.9151(6) 0.057(3) Uani 1 1 d . . .
H83A H 0.1270 0.8138 0.9407 0.068 Uiso 1 1 calc R . .
C84 C 0.0984(7) 0.8888(5) 0.9536(6) 0.062(3) Uani 1 1 d . . .
H84A H 0.0806 0.8855 1.0064 0.074 Uiso 1 1 calc R . .
C85 C 0.0970(7) 0.9366(5) 0.9168(6) 0.067(3) Uani 1 1 d . . .
H85A H 0.0795 0.9664 0.9441 0.081 Uiso 1 1 calc R . .
C86 C 0.1213(6) 0.9397(4) 0.8404(6) 0.050(3) Uani 1 1 d . . .
H86A H 0.1193 0.9723 0.8141 0.060 Uiso 1 1 calc R . .
P1 P 0.0443(2) 0.56956(12) 0.68168(19) 0.0702(10) Uani 1 1 d . . .
F11 F 0.0462(7) 0.6008(3) 0.7606(5) 0.144(4) Uani 1 1 d . . .
F12 F 0.0293(6) 0.5401(3) 0.5984(5) 0.131(3) Uani 1 1 d . . .
F13 F 0.0657(5) 0.5168(3) 0.7225(5) 0.131(3) Uani 1 1 d . . .
F14 F 0.1325(5) 0.5786(4) 0.6585(6) 0.147(4) Uani 1 1 d . . .
F15 F 0.0178(6) 0.6201(3) 0.6361(5) 0.130(4) Uani 1 1 d . . .
F16 F -0.0518(5) 0.5566(3) 0.6969(6) 0.121(3) Uani 1 1 d . . .
P2 P -0.4272(2) 0.91970(13) 0.3963(2) 0.0667(9) Uani 1 1 d . . .
F21 F -0.4588(4) 0.8979(3) 0.4773(5) 0.105(3) Uani 1 1 d . . .
F22 F -0.3392(4) 0.8992(3) 0.4279(5) 0.124(3) Uani 1 1 d . . .
F23 F -0.5125(5) 0.9383(5) 0.3666(6) 0.179(5) Uani 1 1 d . . .
F24 F -0.3896(5) 0.9394(3) 0.3175(4) 0.115(3) Uani 1 1 d . . .
F25 F -0.4002(8) 0.9721(3) 0.4347(5) 0.168(5) Uani 1 1 d . . .
F26 F -0.4397(7) 0.8665(3) 0.3561(6) 0.154(4) Uani 1 1 d . . .
P3 P -0.03354(18) 0.78248(10) 0.45342(16) 0.0476(7) Uani 1 1 d . . .
F31 F -0.0424(4) 0.83132(19) 0.5094(3) 0.0625(16) Uani 1 1 d . . .
F32 F -0.0260(4) 0.7338(2) 0.3974(3) 0.0644(17) Uani 1 1 d . . .
F33 F 0.0552(4) 0.7708(2) 0.4969(4) 0.0677(17) Uani 1 1 d . . .
F34 F -0.0768(4) 0.7482(2) 0.5183(3) 0.0646(17) Uani 1 1 d . . .
F35 F -0.1233(3) 0.7940(2) 0.4116(3) 0.0676(17) Uani 1 1 d . . .
F36 F 0.0089(4) 0.8175(2) 0.3896(3) 0.0633(16) Uani 1 1 d . . .
P4 P -0.3416(3) 1.2015(2) 1.0044(3) 0.1208(18) Uani 1 1 d . . .
F41 F -0.3856(6) 1.2454(4) 1.0542(6) 0.155(4) Uani 1 1 d . . .
F42 F -0.3232(5) 1.1693(4) 1.0823(5) 0.127(3) Uani 1 1 d . . .
F43 F -0.2555(5) 1.2332(5) 1.0150(6) 0.159(4) Uani 1 1 d . . .
F44 F -0.3639(5) 1.2321(5) 0.9258(6) 0.198(6) Uani 1 1 d . . .
F45 F -0.2948(6) 1.1581(4) 0.9541(5) 0.146(4) Uani 1 1 d . . .
F46 F -0.4281(6) 1.1720(4) 0.9902(5) 0.161(4) Uani 1 1 d . . .
O91 O -0.369(2) 1.1338(11) 0.7579(18) 0.150 Uiso 0.419(16) 1 d P A 1
O92 O -0.448(2) 1.1433(13) 0.797(2) 0.150 Uiso 0.347(18) 1 d P B 2
O93 O -0.6113(15) 1.0708(9) 1.0612(16) 0.150 Uiso 0.495(17) 1 d P C 3
O94 O -0.643(2) 1.1292(14) 0.9630(19) 0.150 Uiso 0.388(18) 1 d P D 4
O95 O -0.6111(18) 1.0807(12) 0.9734(18) 0.150 Uiso 0.439(19) 1 d P E 5
O96 O -0.312(3) 1.0431(18) 0.978(3) 0.150 Uiso 0.258(16) 1 d P F 6
O97 O -0.515(3) 1.0856(16) 0.879(3) 0.150 Uiso 0.285(17) 1 d P G 7
O98 O -0.439(2) 0.8460(13) 1.150(2) 0.150 Uiso 0.369(17) 1 d P H 8
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N3 Ru1 N31 96.8(3) . . ?
N3 Ru1 N11 173.7(3) . . ?
N31 Ru1 N11 89.2(3) . . ?
N3 Ru1 N21 97.8(3) . . ?
N31 Ru1 N21 96.4(3) . . ?
N11 Ru1 N21 79.4(3) . . ?
N3 Ru1 N41 85.6(3) . . ?
N31 Ru1 N41 77.9(3) . . ?
N11 Ru1 N41 97.7(3) . . ?
N21 Ru1 N41 173.7(3) . . ?
N3 Ru1 N1' 77.7(3) . . ?
N31 Ru1 N1' 174.4(3) . . ?
N11 Ru1 N1' 96.4(3) . . ?
N21 Ru1 N1' 85.5(3) . . ?
N41 Ru1 N1' 100.4(3) . . ?
N71 Ru2 N61 95.5(3) . . ?
N71 Ru2 N3A 94.2(3) . . ?
N61 Ru2 N3A 100.8(3) . . ?
N71 Ru2 N51 91.1(3) . . ?
N61 Ru2 N51 78.9(3) . . ?
N3A Ru2 N51 174.7(3) . . ?
N71 Ru2 N81 78.7(3) . . ?
N61 Ru2 N81 173.2(3) . . ?
N3A Ru2 N81 83.5(3) . . ?
N51 Ru2 N81 97.4(3) . . ?
N71 Ru2 N1" 172.3(3) . . ?
N61 Ru2 N1" 86.7(3) . . ?
N3A Ru2 N1" 78.1(3) . . ?
N51 Ru2 N1" 96.6(3) . . ?
N81 Ru2 N1" 99.5(3) . . ?
C4A S1 C2 88.8(4) . . ?
N3 C2 C2' 116.9(8) . . ?
N3 C2 S1 115.9(6) . . ?
C2' C2 S1 127.2(7) . . ?
C2 N3 C4 108.4(7) . . ?
C2 N3 Ru1 115.7(5) . . ?
C4 N3 Ru1 134.9(6) . . ?
C4A C4 N3 116.7(8) . . ?
C4A C4 S1A 111.0(6) . . ?
N3 C4 S1A 132.3(7) . . ?
C2A S1A C4 87.7(4) . . ?
N3A C2A C2" 117.5(8) . . ?
N3A C2A S1A 116.3(6) . . ?
C2" C2A S1A 126.1(7) . . ?
C2A N3A C4A 109.0(7) . . ?
C2A N3A Ru2 114.6(5) . . ?
C4A N3A Ru2 134.2(6) . . ?
N3A C4A C4 115.9(8) . . ?
N3A C4A S1 133.9(7) . . ?
C4 C4A S1 110.2(6) . . ?
C6' N1' C2' 117.2(8) . . ?
C6' N1' Ru1 126.8(6) . . ?
C2' N1' Ru1 115.6(5) . . ?
N1' C2' C3' 123.4(8) . . ?
N1' C2' C2 113.3(7) . . ?
C3' C2' C2 123.4(8) . . ?
C2' C3' C4' 118.6(9) . . ?
C2' C3' H3' 120.7 . . ?
C4' C3' H3' 120.7 . . ?
C5' C4' C3' 118.3(9) . . ?
C5' C4' H4' 120.9 . . ?
C3' C4' H4' 120.9 . . ?
C4' C5' C6' 119.5(9) . . ?
C4' C5' H5' 120.3 . . ?
C6' C5' H5' 120.3 . . ?
N1' C6' C5' 123.1(9) . . ?
N1' C6' H6' 118.4 . . ?
C5' C6' H6' 118.4 . . ?
C2" N1" C6" 117.9(8) . . ?
C2" N1" Ru2 114.9(5) . . ?
C6" N1" Ru2 126.9(6) . . ?
N1" C2" C3" 121.9(8) . . ?
N1" C2" C2A 114.1(8) . . ?
C3" C2" C2A 124.0(8) . . ?
C4" C3" C2" 118.8(9) . . ?
C4" C3" H3" 120.6 . . ?
C2" C3" H3" 120.6 . . ?
C3" C4" C5" 119.5(9) . . ?
C3" C4" H4" 120.2 . . ?
C5" C4" H4" 120.2 . . ?
C6" C5" C4" 119.2(9) . . ?
C6" C5" H5" 120.4 . . ?
C4" C5" H5" 120.4 . . ?
N1" C6" C5" 122.6(9) . . ?
N1" C6" H6" 118.7 . . ?
C5" C6" H6" 118.7 . . ?
C16 N11 C12 119.0(8) . . ?
C16 N11 Ru1 125.2(7) . . ?
C12 N11 Ru1 115.8(7) . . ?
N11 C12 C13 120.6(10) . . ?
N11 C12 C22 114.6(9) . . ?
C13 C12 C22 124.8(10) . . ?
C14 C13 C12 119.5(11) . . ?
C14 C13 H13A 120.3 . . ?
C12 C13 H13A 120.3 . . ?
C13 C14 C15 121.0(11) . . ?
C13 C14 H14A 119.5 . . ?
C15 C14 H14A 119.5 . . ?
C14 C15 C16 116.6(11) . . ?
C14 C15 H15A 121.7 . . ?
C16 C15 H15A 121.7 . . ?
N11 C16 C15 123.3(10) . . ?
N11 C16 H16A 118.4 . . ?
C15 C16 H16A 118.4 . . ?
C26 N21 C22 119.8(8) . . ?
C26 N21 Ru1 125.8(7) . . ?
C22 N21 Ru1 114.3(6) . . ?
N21 C22 C23 120.8(10) . . ?
N21 C22 C12 115.7(9) . . ?
C23 C22 C12 123.6(10) . . ?
C24 C23 C22 117.7(11) . . ?
C24 C23 H23A 121.1 . . ?
C22 C23 H23A 121.1 . . ?
C25 C24 C23 120.7(11) . . ?
C25 C24 H24A 119.6 . . ?
C23 C24 H24A 119.6 . . ?
C26 C25 C24 118.3(10) . . ?
C26 C25 H25A 120.9 . . ?
C24 C25 H25A 120.9 . . ?
N21 C26 C25 122.7(10) . . ?
N21 C26 H26A 118.7 . . ?
C25 C26 H26A 118.7 . . ?
C36 N31 C32 118.6(8) . . ?
C36 N31 Ru1 125.4(7) . . ?
C32 N31 Ru1 116.0(6) . . ?
N31 C32 C33 119.7(10) . . ?
N31 C32 C42 116.0(8) . . ?
C33 C32 C42 124.3(10) . . ?
C34 C33 C32 120.7(11) . . ?
C34 C33 H33A 119.7 . . ?
C32 C33 H33A 119.7 . . ?
C35 C34 C33 120.6(10) . . ?
C35 C34 H34A 119.7 . . ?
C33 C34 H34A 119.7 . . ?
C34 C35 C36 118.2(10) . . ?
C34 C35 H35A 120.9 . . ?
C36 C35 H35A 120.9 . . ?
N31 C36 C35 122.2(10) . . ?
N31 C36 H36A 118.9 . . ?
C35 C36 H36A 118.9 . . ?
C46 N41 C42 116.3(8) . . ?
C46 N41 Ru1 126.1(6) . . ?
C42 N41 Ru1 117.3(7) . . ?
C43 C42 N41 122.9(10) . . ?
C43 C42 C32 124.5(9) . . ?
N41 C42 C32 112.5(9) . . ?
C42 C43 C44 118.9(10) . . ?
C42 C43 H43A 120.6 . . ?
C44 C43 H43A 120.6 . . ?
C45 C44 C43 120.1(10) . . ?
C45 C44 H44A 120.0 . . ?
C43 C44 H44A 120.0 . . ?
C46 C45 C44 119.2(10) . . ?
C46 C45 H45A 120.4 . . ?
C44 C45 H45A 120.4 . . ?
C45 C46 N41 122.6(10) . . ?
C45 C46 H46A 118.7 . . ?
N41 C46 H46A 118.7 . . ?
C56 N51 C52 118.1(8) . . ?
C56 N51 Ru2 125.4(6) . . ?
C52 N51 Ru2 116.4(7) . . ?
N51 C52 C53 121.3(10) . . ?
N51 C52 C62 114.7(8) . . ?
C53 C52 C62 124.0(9) . . ?
C54 C53 C52 118.8(10) . . ?
C54 C53 H53A 120.6 . . ?
C52 C53 H53A 120.6 . . ?
C53 C54 C55 120.7(10) . . ?
C53 C54 H54A 119.6 . . ?
C55 C54 H54A 119.6 . . ?
C56 C55 C54 118.3(11) . . ?
C56 C55 H55A 120.9 . . ?
C54 C55 H55A 120.9 . . ?
N51 C56 C55 122.7(10) . . ?
N51 C56 H56A 118.6 . . ?
C55 C56 H56A 118.6 . . ?
C66 N61 C62 118.9(8) . . ?
C66 N61 Ru2 125.3(6) . . ?
C62 N61 Ru2 115.8(6) . . ?
C63 C62 N61 119.7(10) . . ?
C63 C62 C52 126.2(9) . . ?
N61 C62 C52 114.2(8) . . ?
C64 C63 C62 120.4(10) . . ?
C64 C63 H63A 119.8 . . ?
C62 C63 H63A 119.8 . . ?
C63 C64 C65 119.5(10) . . ?
C63 C64 H64A 120.2 . . ?
C65 C64 H64A 120.2 . . ?
C66 C65 C64 119.8(11) . . ?
C66 C65 H65A 120.1 . . ?
C64 C65 H65A 120.1 . . ?
N61 C66 C65 121.6(9) . . ?
N61 C66 H66A 119.2 . . ?
C65 C66 H66A 119.2 . . ?
C76 N71 C72 117.6(8) . . ?
C76 N71 Ru2 125.5(6) . . ?
C72 N71 Ru2 116.5(6) . . ?
N71 C72 C73 121.2(9) . . ?
N71 C72 C82 114.3(8) . . ?
C73 C72 C82 124.5(9) . . ?
C74 C73 C72 120.1(10) . . ?
C74 C73 H73A 120.0 . . ?
C72 C73 H73A 120.0 . . ?
C75 C74 C73 119.9(11) . . ?
C75 C74 H74A 120.0 . . ?
C73 C74 H74A 120.0 . . ?
C74 C75 C76 117.9(10) . . ?
C74 C75 H75A 121.1 . . ?
C76 C75 H75A 121.1 . . ?
N71 C76 C75 123.2(9) . . ?
N71 C76 H76A 118.4 . . ?
C75 C76 H76A 118.4 . . ?
C82 N81 C86 118.1(8) . . ?
C82 N81 Ru2 115.5(6) . . ?
C86 N81 Ru2 126.1(7) . . ?
N81 C82 C83 121.8(9) . . ?
N81 C82 C72 114.8(8) . . ?
C83 C82 C72 123.3(10) . . ?
C84 C83 C82 118.9(10) . . ?
C84 C83 H83A 120.5 . . ?
C82 C83 H83A 120.5 . . ?
C83 C84 C85 120.6(10) . . ?
C83 C84 H84A 119.7 . . ?
C85 C84 H84A 119.7 . . ?
C86 C85 C84 118.2(10) . . ?
C86 C85 H85A 120.9 . . ?
C84 C85 H85A 120.9 . . ?
N81 C86 C85 122.3(10) . . ?
N81 C86 H86A 118.9 . . ?
C85 C86 H86A 118.9 . . ?
F14 P1 F11 100.1(6) . . ?
F14 P1 F13 93.8(5) . . ?
F11 P1 F13 95.6(5) . . ?
F14 P1 F15 88.4(5) . . ?
F11 P1 F15 88.0(5) . . ?
F13 P1 F15 175.4(6) . . ?
F14 P1 F12 86.3(6) . . ?
F11 P1 F12 172.1(6) . . ?
F13 P1 F12 88.6(5) . . ?
F15 P1 F12 87.5(5) . . ?
F14 P1 F16 173.5(6) . . ?
F11 P1 F16 86.4(5) . . ?
F13 P1 F16 86.1(4) . . ?
F15 P1 F16 91.2(5) . . ?
F12 P1 F16 87.2(5) . . ?
F23 P2 F26 93.2(7) . . ?
F23 P2 F25 94.4(7) . . ?
F26 P2 F25 171.2(7) . . ?
F23 P2 F22 178.8(6) . . ?
F26 P2 F22 85.9(6) . . ?
F25 P2 F22 86.5(6) . . ?
F23 P2 F24 90.8(5) . . ?
F26 P2 F24 88.4(5) . . ?
F25 P2 F24 87.1(5) . . ?
F22 P2 F24 90.1(4) . . ?
F23 P2 F21 93.4(5) . . ?
F26 P2 F21 90.8(5) . . ?
F25 P2 F21 93.2(5) . . ?
F22 P2 F21 85.7(4) . . ?
F24 P2 F21 175.8(5) . . ?
F32 P3 F33 90.8(3) . . ?
F32 P3 F35 89.7(3) . . ?
F33 P3 F35 178.8(4) . . ?
F32 P3 F31 179.3(4) . . ?
F33 P3 F31 89.9(3) . . ?
F35 P3 F31 89.6(3) . . ?
F32 P3 F36 90.2(3) . . ?
F33 P3 F36 90.1(3) . . ?
F35 P3 F36 90.9(3) . . ?
F31 P3 F36 90.0(3) . . ?
F32 P3 F34 90.8(3) . . ?
F33 P3 F34 90.1(3) . . ?
F35 P3 F34 88.8(3) . . ?
F31 P3 F34 89.0(3) . . ?
F36 P3 F34 178.9(3) . . ?
F44 P4 F42 177.3(7) . . ?
F44 P4 F46 88.5(6) . . ?
F42 P4 F46 88.8(5) . . ?
F44 P4 F41 89.6(6) . . ?
F42 P4 F41 90.6(5) . . ?
F46 P4 F41 90.4(6) . . ?
F44 P4 F43 88.7(6) . . ?
F42 P4 F43 94.0(5) . . ?
F46 P4 F43 177.1(6) . . ?
F41 P4 F43 89.2(7) . . ?
F44 P4 F45 90.2(6) . . ?
F42 P4 F45 89.6(5) . . ?
F46 P4 F45 91.2(7) . . ?
F41 P4 F45 178.4(7) . . ?
F43 P4 F45 89.2(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N3 2.035(7) . ?
Ru1 N31 2.045(7) . ?
Ru1 N11 2.051(7) . ?
Ru1 N21 2.051(7) . ?
Ru1 N41 2.057(7) . ?
Ru1 N1' 2.087(7) . ?
Ru2 N71 2.030(7) . ?
Ru2 N61 2.042(7) . ?
Ru2 N3A 2.046(7) . ?
Ru2 N51 2.047(7) . ?
Ru2 N81 2.049(7) . ?
Ru2 N1" 2.083(7) . ?
S1 C4A 1.711(8) . ?
S1 C2 1.712(9) . ?
C2 N3 1.336(10) . ?
C2 C2' 1.436(11) . ?
N3 C4 1.363(10) . ?
C4 C4A 1.358(11) . ?
C4 S1A 1.722(9) . ?
S1A C2A 1.717(8) . ?
C2A N3A 1.332(10) . ?
C2A C2" 1.432(11) . ?
N3A C4A 1.354(10) . ?
N1' C6' 1.327(11) . ?
N1' C2' 1.348(10) . ?
C2' C3' 1.368(12) . ?
C3' C4' 1.391(12) . ?
C3' H3' 0.9500 . ?
C4' C5' 1.369(13) . ?
C4' H4' 0.9500 . ?
C5' C6' 1.378(12) . ?
C5' H5' 0.9500 . ?
C6' H6' 0.9500 . ?
N1" C2" 1.346(10) . ?
N1" C6" 1.354(10) . ?
C2" C3" 1.382(11) . ?
C3" C4" 1.372(12) . ?
C3" H3" 0.9500 . ?
C4" C5" 1.373(13) . ?
C4" H4" 0.9500 . ?
C5" C6" 1.354(12) . ?
C5" H5" 0.9500 . ?
C6" H6" 0.9500 . ?
N11 C16 1.327(11) . ?
N11 C12 1.335(12) . ?
C12 C13 1.377(13) . ?
C12 C22 1.477(13) . ?
C13 C14 1.354(14) . ?
C13 H13A 0.9500 . ?
C14 C15 1.359(15) . ?
C14 H14A 0.9500 . ?
C15 C16 1.385(13) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
N21 C26 1.323(11) . ?
N21 C22 1.357(11) . ?
C22 C23 1.382(14) . ?
C23 C24 1.381(15) . ?
C23 H23A 0.9500 . ?
C24 C25 1.377(14) . ?
C24 H24A 0.9500 . ?
C25 C26 1.351(13) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
N31 C36 1.339(11) . ?
N31 C32 1.358(11) . ?
C32 C33 1.380(13) . ?
C32 C42 1.457(13) . ?
C33 C34 1.346(15) . ?
C33 H33A 0.9500 . ?
C34 C35 1.338(14) . ?
C34 H34A 0.9500 . ?
C35 C36 1.392(13) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
N41 C46 1.363(11) . ?
N41 C42 1.364(11) . ?
C42 C43 1.353(13) . ?
C43 C44 1.362(14) . ?
C43 H43A 0.9500 . ?
C44 C45 1.361(14) . ?
C44 H44A 0.9500 . ?
C45 C46 1.354(13) . ?
C45 H45A 0.9500 . ?
C46 H46A 0.9500 . ?
N51 C56 1.342(12) . ?
N51 C52 1.346(11) . ?
C52 C53 1.372(13) . ?
C52 C62 1.475(13) . ?
C53 C54 1.353(15) . ?
C53 H53A 0.9500 . ?
C54 C55 1.358(15) . ?
C54 H54A 0.9500 . ?
C55 C56 1.353(13) . ?
C55 H55A 0.9500 . ?
C56 H56A 0.9500 . ?
N61 C66 1.349(11) . ?
N61 C62 1.372(11) . ?
C62 C63 1.372(13) . ?
C63 C64 1.360(15) . ?
C63 H63A 0.9500 . ?
C64 C65 1.361(15) . ?
C64 H64A 0.9500 . ?
C65 C66 1.356(13) . ?
C65 H65A 0.9500 . ?
C66 H66A 0.9500 . ?
N71 C76 1.342(11) . ?
N71 C72 1.351(11) . ?
C72 C73 1.375(13) . ?
C72 C82 1.465(13) . ?
C73 C74 1.369(14) . ?
C73 H73A 0.9500 . ?
C74 C75 1.349(14) . ?
C74 H74A 0.9500 . ?
C75 C76 1.394(13) . ?
C75 H75A 0.9500 . ?
C76 H76A 0.9500 . ?
N81 C82 1.353(11) . ?
N81 C86 1.358(11) . ?
C82 C83 1.376(13) . ?
C83 C84 1.355(13) . ?
C83 H83A 0.9500 . ?
C84 C85 1.383(14) . ?
C84 H84A 0.9500 . ?
C85 C86 1.365(13) . ?
C85 H85A 0.9500 . ?
C86 H86A 0.9500 . ?
P1 F14 1.512(8) . ?
P1 F11 1.546(8) . ?
P1 F13 1.557(7) . ?
P1 F15 1.559(7) . ?
P1 F12 1.591(8) . ?
P1 F16 1.615(8) . ?
P2 F23 1.501(8) . ?
P2 F26 1.541(9) . ?
P2 F25 1.550(8) . ?
P2 F22 1.567(8) . ?
P2 F24 1.572(7) . ?
P2 F21 1.583(7) . ?
P3 F32 1.580(6) . ?
P3 F33 1.582(6) . ?
P3 F35 1.585(6) . ?
P3 F31 1.586(6) . ?
P3 F36 1.590(6) . ?
P3 F34 1.598(6) . ?
P4 F44 1.554(9) . ?
P4 F42 1.557(8) . ?
P4 F46 1.588(9) . ?
P4 F41 1.603(11) . ?
P4 F43 1.605(10) . ?
P4 F45 1.622(10) . ?
