#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:28:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179846 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/42/7014252.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_7014252
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_moiety         'C54 H40 N12 Ru2 S2, 2(C2 H3 N), 4(F6 P)'
_chemical_formula_sum            'C58 H46 F24 N14 P4 Ru2 S2'
_chemical_formula_weight         1785.23
_chemical_name_common            'Complex 7meso'
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 101.414(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.237(4)
_cell_length_b                   20.003(5)
_cell_length_c                   21.200(5)
_cell_measurement_reflns_used    7656
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      26.40
_cell_measurement_theta_min      2.56
_cell_volume                     6749(3)
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0531
_diffrn_reflns_av_sigmaI/netI    0.0404
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            41113
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.722
_exptl_absorpt_correction_T_max  0.9648
_exptl_absorpt_correction_T_min  0.7464
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3552
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         6870
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.081
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0380P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0657
_refine_ls_wR_factor_ref         0.0703
_reflns_number_gt                5297
_reflns_number_total             6870
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b412344a.txt
_cod_data_source_block           3jz2a
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7014252
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.792787(11) 0.018701(9) 0.550427(9) 0.01864(6) Uani 1 1 d . . .
S1 S 0.97115(4) -0.08435(3) 0.44337(3) 0.02285(14) Uani 1 1 d . . .
C2 C 0.88743(14) -0.06383(12) 0.47949(11) 0.0205(5) Uani 1 1 d . . .
N3 N 0.89751(11) -0.00949(10) 0.51660(9) 0.0192(4) Uani 1 1 d . . .
C4 C 0.97597(14) 0.01658(12) 0.51826(11) 0.0194(5) Uani 1 1 d . . .
N1' N 0.75835(11) -0.07484(9) 0.51172(9) 0.0198(4) Uani 1 1 d . . .
C2' C 0.81035(14) -0.10179(12) 0.47499(11) 0.0204(5) Uani 1 1 d . . .
C3' C 0.79119(15) -0.16042(13) 0.44059(12) 0.0256(6) Uani 1 1 d . . .
H3'A H 0.8283 -0.1777 0.4151 0.031 Uiso 1 1 calc R . .
C4' C 0.71765(15) -0.19346(13) 0.44381(12) 0.0263(6) Uani 1 1 d . . .
H4'A H 0.7026 -0.2332 0.4198 0.032 Uiso 1 1 calc R . .
C5' C 0.66616(15) -0.16765(13) 0.48259(12) 0.0262(6) Uani 1 1 d . . .
H5'A H 0.6159 -0.1902 0.4864 0.031 Uiso 1 1 calc R . .
C6' C 0.68821(14) -0.10920(12) 0.51555(12) 0.0238(5) Uani 1 1 d . . .
H6'A H 0.6524 -0.0923 0.5422 0.029 Uiso 1 1 calc R . .
N11 N 0.67717(12) 0.04021(10) 0.57079(10) 0.0211(4) Uani 1 1 d . . .
C12 C 0.61846(15) 0.06354(12) 0.52074(12) 0.0243(5) Uani 1 1 d . . .
C13 C 0.53800(16) 0.07997(14) 0.52803(14) 0.0340(6) Uani 1 1 d . . .
H13A H 0.4985 0.0972 0.4927 0.041 Uiso 1 1 calc R . .
C14 C 0.51557(17) 0.07122(14) 0.58703(15) 0.0370(7) Uani 1 1 d . . .
H14A H 0.4605 0.0821 0.5926 0.044 Uiso 1 1 calc R . .
C15 C 0.57391(16) 0.04670(14) 0.63742(13) 0.0324(6) Uani 1 1 d . . .
H15A H 0.5595 0.0396 0.6782 0.039 Uiso 1 1 calc R . .
C16 C 0.65407(16) 0.03239(13) 0.62814(13) 0.0285(6) Uani 1 1 d . . .
H16A H 0.6945 0.0164 0.6636 0.034 Uiso 1 1 calc R . .
N21 N 0.73086(12) 0.05590(10) 0.46292(10) 0.0227(5) Uani 1 1 d . . .
C22 C 0.64785(15) 0.06992(12) 0.45936(12) 0.0235(5) Uani 1 1 d . . .
C23 C 0.59682(16) 0.08865(13) 0.40162(13) 0.0317(6) Uani 1 1 d . . .
H23A H 0.5389 0.0976 0.3998 0.038 Uiso 1 1 calc R . .
C24 C 0.62991(17) 0.09427(14) 0.34705(13) 0.0350(7) Uani 1 1 d . . .
H24A H 0.5951 0.1056 0.3070 0.042 Uiso 1 1 calc R . .
C25 C 0.71469(18) 0.08320(14) 0.35163(14) 0.0367(7) Uani 1 1 d . . .
H25A H 0.7396 0.0889 0.3150 0.044 Uiso 1 1 calc R . .
C26 C 0.76285(17) 0.06396(14) 0.40931(13) 0.0319(6) Uani 1 1 d . . .
H26A H 0.8211 0.0560 0.4117 0.038 Uiso 1 1 calc R . .
N31 N 0.83708(12) 0.10869(10) 0.58992(10) 0.0241(5) Uani 1 1 d . . .
C32 C 0.86616(15) 0.10873(14) 0.65477(13) 0.0303(6) Uani 1 1 d . . .
C33 C 0.89393(19) 0.16715(16) 0.68722(15) 0.0443(8) Uani 1 1 d . . .
H33A H 0.9126 0.1666 0.7326 0.053 Uiso 1 1 calc R . .
C34 C 0.8944(2) 0.22579(16) 0.65372(18) 0.0545(9) Uani 1 1 d . . .
H34A H 0.9134 0.2661 0.6756 0.065 Uiso 1 1 calc R . .
C35 C 0.8671(2) 0.22556(15) 0.58806(18) 0.0503(8) Uani 1 1 d . . .
H35A H 0.8680 0.2655 0.5639 0.060 Uiso 1 1 calc R . .
C36 C 0.83813(17) 0.16650(13) 0.55751(15) 0.0355(7) Uani 1 1 d . . .
H36A H 0.8184 0.1667 0.5122 0.043 Uiso 1 1 calc R . .
N41 N 0.84456(12) -0.00931(11) 0.64323(10) 0.0237(5) Uani 1 1 d . . .
C42 C 0.86874(15) 0.04234(14) 0.68516(12) 0.0277(6) Uani 1 1 d . . .
C43 C 0.89520(17) 0.03045(16) 0.75054(13) 0.0403(7) Uani 1 1 d . . .
H43A H 0.9106 0.0667 0.7794 0.048 Uiso 1 1 calc R . .
C44 C 0.89904(19) -0.03379(18) 0.77335(15) 0.0468(8) Uani 1 1 d . . .
H44A H 0.9167 -0.0423 0.8181 0.056 Uiso 1 1 calc R . .
C45 C 0.87702(18) -0.08594(16) 0.73083(14) 0.0412(7) Uani 1 1 d . . .
H45A H 0.8805 -0.1309 0.7457 0.049 Uiso 1 1 calc R . .
C46 C 0.84984(16) -0.07184(14) 0.66649(13) 0.0319(6) Uani 1 1 d . . .
H46A H 0.8342 -0.1079 0.6374 0.038 Uiso 1 1 calc R . .
P1 P 1.13287(5) 0.31088(4) 0.67178(4) 0.03193(17) Uani 1 1 d . . .
F11 F 1.21167(10) 0.29918(9) 0.63827(8) 0.0443(4) Uani 1 1 d . . .
F12 F 1.07348(11) 0.31743(11) 0.60243(8) 0.0587(5) Uani 1 1 d . . .
F13 F 1.05395(10) 0.32287(10) 0.70466(8) 0.0505(5) Uani 1 1 d . . .
F14 F 1.15008(14) 0.38928(9) 0.67289(11) 0.0716(6) Uani 1 1 d . . .
F15 F 1.19201(11) 0.30440(11) 0.74059(8) 0.0607(5) Uani 1 1 d . . .
F16 F 1.11590(13) 0.23234(9) 0.67063(9) 0.0566(5) Uani 1 1 d . . .
P2 P 0.97489(5) 0.20060(4) 0.39740(4) 0.0423(2) Uani 1 1 d . . .
F21 F 0.96373(15) 0.12220(10) 0.40840(10) 0.0823(7) Uani 1 1 d . A .
F22 F 0.98938(16) 0.27749(10) 0.38529(10) 0.0799(7) Uani 1 1 d . A .
F23 F 0.9976(3) 0.18361(13) 0.32883(12) 0.0777(12) Uani 0.857(6) 1 d P A 1
F24 F 1.07129(15) 0.19138(13) 0.42860(18) 0.0797(12) Uani 0.857(6) 1 d P A 1
F25 F 0.9544(4) 0.21454(19) 0.46396(18) 0.133(2) Uani 0.857(6) 1 d P A 1
F26 F 0.88094(17) 0.20364(18) 0.3608(2) 0.1070(17) Uani 0.857(6) 1 d P A 1
F23' F 1.0565(17) 0.2015(14) 0.3824(15) 0.123(9) Uiso 0.143(6) 1 d P A 2
F24' F 1.0093(9) 0.2142(8) 0.4700(8) 0.049(5) Uiso 0.143(6) 1 d P A 2
F25' F 0.8857(16) 0.2372(14) 0.4098(14) 0.121(9) Uiso 0.143(6) 1 d P A 2
F26' F 0.9381(11) 0.1966(7) 0.3310(7) 0.053(5) Uiso 0.143(6) 1 d P A 2
N51 N 0.7883(12) 0.4185(6) 0.2049(6) 0.129(7) Uani 0.390(9) 1 d P B 1
C51 C 0.8180(16) 0.3695(8) 0.2202(6) 0.087(5) Uani 0.390(9) 1 d P B 1
C52 C 0.8627(3) 0.3045(2) 0.2357(2) 0.094(2) Uani 0.390(9) 1 d P B 1
H52A H 0.8243 0.2718 0.2487 0.140 Uiso 0.390(9) 1 calc PR B 1
H52B H 0.9111 0.3110 0.2710 0.140 Uiso 0.390(9) 1 calc PR B 1
H52C H 0.8821 0.2880 0.1976 0.140 Uiso 0.390(9) 1 calc PR B 1
N51' N 0.8764(6) 0.4203(3) 0.1901(3) 0.101(3) Uani 0.610(9) 1 d P B 2
C51' C 0.8707(6) 0.3690(4) 0.2093(4) 0.062(2) Uani 0.610(9) 1 d P B 2
C52' C 0.8627(3) 0.3045(2) 0.2357(2) 0.094(2) Uani 0.61 1 d P B 2
H52D H 0.8050 0.2883 0.2214 0.140 Uiso 0.610(9) 1 calc PR B 2
H52E H 0.8758 0.3071 0.2828 0.140 Uiso 0.610(9) 1 calc PR B 2
H52F H 0.9018 0.2736 0.2210 0.140 Uiso 0.610(9) 1 calc PR B 2
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'
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 N11 170.70(8) . . ?
N3 Ru1 N31 97.81(8) . . ?
N11 Ru1 N31 89.52(8) . . ?
N3 Ru1 N41 92.83(8) . . ?
N11 Ru1 N41 94.22(8) . . ?
N31 Ru1 N41 78.77(8) . . ?
N3 Ru1 N21 94.30(8) . . ?
N11 Ru1 N21 79.08(8) . . ?
N31 Ru1 N21 96.85(8) . . ?
N41 Ru1 N21 172.09(8) . . ?
N3 Ru1 N1' 77.93(7) . . ?
N11 Ru1 N1' 94.94(7) . . ?
N31 Ru1 N1' 175.23(7) . . ?
N41 Ru1 N1' 99.18(8) . . ?
N21 Ru1 N1' 85.67(8) . . ?
C4 S1 C2 88.06(11) 5_756 . ?
N3 C2 C2' 118.0(2) . . ?
N3 C2 S1 115.96(17) . . ?
C2' C2 S1 126.00(18) . . ?
C2 N3 C4 109.29(19) . . ?
C2 N3 Ru1 114.66(15) . . ?
C4 N3 Ru1 135.82(16) . . ?
N3 C4 C4 115.5(3) . 5_756 ?
N3 C4 S1 133.34(18) . 5_756 ?
C4 C4 S1 111.2(2) 5_756 5_756 ?
C6' N1' C2' 117.3(2) . . ?
C6' N1' Ru1 126.97(16) . . ?
C2' N1' Ru1 115.61(15) . . ?
N1' C2' C3' 122.3(2) . . ?
N1' C2' C2 112.2(2) . . ?
C3' C2' C2 125.4(2) . . ?
C4' C3' C2' 119.1(2) . . ?
C4' C3' H3'A 120.4 . . ?
C2' C3' H3'A 120.4 . . ?
C3' C4' C5' 118.8(2) . . ?
C3' C4' H4'A 120.6 . . ?
C5' C4' H4'A 120.6 . . ?
C6' C5' C4' 119.5(2) . . ?
C6' C5' H5'A 120.2 . . ?
C4' C5' H5'A 120.2 . . ?
N1' C6' C5' 122.9(2) . . ?
N1' C6' H6'A 118.6 . . ?
C5' C6' H6'A 118.6 . . ?
C16 N11 C12 117.7(2) . . ?
C16 N11 Ru1 126.39(17) . . ?
C12 N11 Ru1 115.87(16) . . ?
N11 C12 C13 121.7(2) . . ?
N11 C12 C22 114.7(2) . . ?
C13 C12 C22 123.6(2) . . ?
C14 C13 C12 119.6(3) . . ?
C14 C13 H13A 120.2 . . ?
C12 C13 H13A 120.2 . . ?
C15 C14 C13 119.1(2) . . ?
C15 C14 H14A 120.5 . . ?
C13 C14 H14A 120.5 . . ?
C14 C15 C16 119.2(3) . . ?
C14 C15 H15A 120.4 . . ?
C16 C15 H15A 120.4 . . ?
N11 C16 C15 122.7(2) . . ?
N11 C16 H16A 118.6 . . ?
C15 C16 H16A 118.6 . . ?
C26 N21 C22 118.0(2) . . ?
C26 N21 Ru1 126.81(17) . . ?
C22 N21 Ru1 115.07(16) . . ?
N21 C22 C23 121.0(2) . . ?
N21 C22 C12 114.9(2) . . ?
C23 C22 C12 124.1(2) . . ?
C24 C23 C22 120.0(2) . . ?
C24 C23 H23A 120.0 . . ?
C22 C23 H23A 120.0 . . ?
C23 C24 C25 118.6(3) . . ?
C23 C24 H24A 120.7 . . ?
C25 C24 H24A 120.7 . . ?
C26 C25 C24 119.6(3) . . ?
C26 C25 H25A 120.2 . . ?
C24 C25 H25A 120.2 . . ?
N21 C26 C25 122.6(2) . . ?
N21 C26 H26A 118.7 . . ?
C25 C26 H26A 118.7 . . ?
C36 N31 C32 118.5(2) . . ?
C36 N31 Ru1 125.67(18) . . ?
C32 N31 Ru1 115.80(17) . . ?
N31 C32 C33 121.0(3) . . ?
N31 C32 C42 114.5(2) . . ?
C33 C32 C42 124.4(3) . . ?
C34 C33 C32 119.9(3) . . ?
C34 C33 H33A 120.0 . . ?
C32 C33 H33A 120.0 . . ?
C33 C34 C35 119.2(3) . . ?
C33 C34 H34A 120.4 . . ?
C35 C34 H34A 120.4 . . ?
C34 C35 C36 119.2(3) . . ?
C34 C35 H35A 120.4 . . ?
C36 C35 H35A 120.4 . . ?
N31 C36 C35 122.1(3) . . ?
N31 C36 H36A 118.9 . . ?
C35 C36 H36A 118.9 . . ?
C46 N41 C42 118.4(2) . . ?
C46 N41 Ru1 126.13(18) . . ?
C42 N41 Ru1 115.19(17) . . ?
N41 C42 C43 120.8(3) . . ?
N41 C42 C32 114.6(2) . . ?
C43 C42 C32 124.6(3) . . ?
C44 C43 C42 119.8(3) . . ?
C44 C43 H43A 120.1 . . ?
C42 C43 H43A 120.1 . . ?
C43 C44 C45 119.4(3) . . ?
C43 C44 H44A 120.3 . . ?
C45 C44 H44A 120.3 . . ?
C46 C45 C44 118.9(3) . . ?
C46 C45 H45A 120.5 . . ?
C44 C45 H45A 120.5 . . ?
N41 C46 C45 122.7(3) . . ?
N41 C46 H46A 118.7 . . ?
C45 C46 H46A 118.7 . . ?
F15 P1 F14 89.68(12) . . ?
F15 P1 F13 90.17(10) . . ?
F14 P1 F13 89.95(10) . . ?
F15 P1 F16 90.28(11) . . ?
F14 P1 F16 179.84(12) . . ?
F13 P1 F16 90.20(10) . . ?
F15 P1 F12 179.89(13) . . ?
F14 P1 F12 90.29(12) . . ?
F13 P1 F12 89.94(10) . . ?
F16 P1 F12 89.75(11) . . ?
F15 P1 F11 90.26(10) . . ?
F14 P1 F11 89.85(10) . . ?
F13 P1 F11 179.53(12) . . ?
F16 P1 F11 90.00(10) . . ?
F12 P1 F11 89.63(9) . . ?
F26' P2 F23' 90.4(13) . . ?
F26' P2 F24' 172.3(9) . . ?
F23' P2 F24' 92.9(13) . . ?
F25 P2 F26 94.6(3) . . ?
F26' P2 F22 86.6(6) . . ?
F23' P2 F22 77.1(11) . . ?
F25 P2 F22 92.21(18) . . ?
F24' P2 F22 87.4(6) . . ?
F26 P2 F22 92.48(15) . . ?
F25 P2 F24 90.8(2) . . ?
F26 P2 F24 173.6(2) . . ?
F22 P2 F24 90.83(13) . . ?
F26' P2 F21 93.0(6) . . ?
F23' P2 F21 100.5(11) . . ?
F25 P2 F21 89.59(18) . . ?
F24' P2 F21 93.2(6) . . ?
F26 P2 F21 89.02(15) . . ?
F22 P2 F21 177.55(15) . . ?
F24 P2 F21 87.49(13) . . ?
F25 P2 F23 178.04(18) . . ?
F26 P2 F23 86.3(2) . . ?
F22 P2 F23 89.46(13) . . ?
F24 P2 F23 88.20(19) . . ?
F21 P2 F23 88.71(14) . . ?
F26' P2 F25' 88.5(11) . . ?
F23' P2 F25' 153.5(15) . . ?
F25 P2 F25' 55.3(9) . . ?
F24' P2 F25' 85.5(11) . . ?
F22 P2 F25' 76.3(9) . . ?
F24 P2 F25' 142.4(10) . . ?
F21 P2 F25' 106.1(9) . . ?
F23 P2 F25' 126.2(10) . . ?
N51 C51 C52 174(2) . . ?
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 2.0509(19) . ?
Ru1 N11 2.053(2) . ?
Ru1 N31 2.054(2) . ?
Ru1 N41 2.058(2) . ?
Ru1 N21 2.066(2) . ?
Ru1 N1' 2.075(2) . ?
S1 C4 1.721(2) 5_756 ?
S1 C2 1.736(2) . ?
C2 N3 1.333(3) . ?
C2 C2' 1.451(3) . ?
N3 C4 1.370(3) . ?
C4 C4 1.374(4) 5_756 ?
C4 S1 1.721(2) 5_756 ?
N1' C6' 1.346(3) . ?
N1' C2' 1.367(3) . ?
C2' C3' 1.384(3) . ?
C3' C4' 1.378(3) . ?
C3' H3'A 0.9500 . ?
C4' C5' 1.383(3) . ?
C4' H4'A 0.9500 . ?
C5' C6' 1.373(3) . ?
C5' H5'A 0.9500 . ?
C6' H6'A 0.9500 . ?
N11 C16 1.351(3) . ?
N11 C12 1.361(3) . ?
C12 C13 1.385(3) . ?
C12 C22 1.477(3) . ?
C13 C14 1.381(4) . ?
C13 H13A 0.9500 . ?
C14 C15 1.371(4) . ?
C14 H14A 0.9500 . ?
C15 C16 1.384(3) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
N21 C26 1.349(3) . ?
N21 C22 1.364(3) . ?
C22 C23 1.387(4) . ?
C23 C24 1.373(4) . ?
C23 H23A 0.9500 . ?
C24 C25 1.379(4) . ?
C24 H24A 0.9500 . ?
C25 C26 1.370(4) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
N31 C36 1.347(3) . ?
N31 C32 1.363(3) . ?
C32 C33 1.385(4) . ?
C32 C42 1.473(4) . ?
C33 C34 1.372(5) . ?
C33 H33A 0.9500 . ?
C34 C35 1.375(5) . ?
C34 H34A 0.9500 . ?
C35 C36 1.384(4) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
N41 C46 1.341(3) . ?
N41 C42 1.369(3) . ?
C42 C43 1.388(4) . ?
C43 C44 1.370(4) . ?
C43 H43A 0.9500 . ?
C44 C45 1.379(4) . ?
C44 H44A 0.9500 . ?
C45 C46 1.377(4) . ?
C45 H45A 0.9500 . ?
C46 H46A 0.9500 . ?
P1 F15 1.5851(19) . ?
P1 F14 1.592(2) . ?
P1 F13 1.5935(17) . ?
P1 F16 1.5944(19) . ?
P1 F12 1.5960(19) . ?
P1 F11 1.5988(16) . ?
P2 F26' 1.419(14) . ?
P2 F23' 1.42(3) . ?
P2 F25 1.538(3) . ?
P2 F24' 1.554(16) . ?
P2 F26 1.570(3) . ?
P2 F22 1.585(2) . ?
P2 F24 1.585(2) . ?
P2 F21 1.601(2) . ?
P2 F23 1.605(3) . ?
P2 F25' 1.69(2) . ?
N51 C51 1.112(16) . ?
C51 C52 1.494(18) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
N51' C51' 1.115(10) . ?
