#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:23:56 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179788 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/84/7008493.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_7008493
loop_
_publ_author_name
'Reisner, Erwin'
'Arion, Vladimir B.'
'Rufińska, Anna'
'Chiorescu, Ion'
'Schmid, Wolfgang F.'
'Keppler, Bernhard K.'
_publ_section_title
;
 Isomeric [RuCl2(dmso)2(indazole)2] complexes: ruthenium(II)-mediated
 coupling reaction of acetonitrile with 1H-indazole.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2355
_journal_page_last               2364
_journal_paper_doi               10.1039/b503650j
_journal_year                    2005
_chemical_formula_sum            'C18 H24 Cl2 N4 O2 Ru S2'
_chemical_formula_weight         564.50
_chemical_name_common
;trans,cis,cis-
dichlorobis(dimethylsulfoxide)bis(indazole)ruthenium(ii)
;
_chemical_name_systematic
;
trans,cis,cis-dichlorobis(dimethylsulfoxide)bis(indazole)ruthenium(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.96(3)
_cell_angle_beta                 97.57(3)
_cell_angle_gamma                104.00(3)
_cell_formula_units_Z            4
_cell_length_a                   11.833(2)
_cell_length_b                   13.477(3)
_cell_length_c                   16.340(3)
_cell_measurement_temperature    120(2)
_cell_volume                     2231.4(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0136
_diffrn_reflns_av_sigmaI/netI    0.0242
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25157
_diffrn_reflns_theta_full        30.48
_diffrn_reflns_theta_max         30.48
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    1.152
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.897
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       0.00254(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         13425
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0239
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0225P)²+1.5316P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0565
_refine_ls_wR_factor_ref         0.0585
_reflns_number_gt                12024
_reflns_number_total             13425
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b503650j.txt
_cod_data_source_block           erre566a
_cod_original_cell_volume        2231.4(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7008493
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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 0.787349(10) 0.502406(9) 0.780964(8) 0.01159(3) Uani 1 1 d . . .
Cl1 Cl 0.83149(3) 0.65707(3) 0.73911(3) 0.01738(7) Uani 1 1 d . . .
Cl2 Cl 0.73028(4) 0.34657(3) 0.82071(3) 0.02545(8) Uani 1 1 d . . .
S1 S 0.90952(3) 0.42830(3) 0.69636(2) 0.01590(7) Uani 1 1 d . . .
S2 S 0.93608(3) 0.59740(3) 0.91252(2) 0.01463(7) Uani 1 1 d . . .
O1 O 0.85974(11) 0.37502(11) 0.59441(8) 0.0238(2) Uani 1 1 d . . .
O2 O 1.03659(10) 0.55068(11) 0.91714(8) 0.0214(2) Uani 1 1 d . . .
N1 N 0.65710(11) 0.56712(11) 0.84335(9) 0.0156(2) Uani 1 1 d . . .
N2 N 0.62893(12) 0.65374(11) 0.83267(9) 0.0177(3) Uani 1 1 d . . .
H2 H 0.6688 0.6941 0.8101 0.021 Uiso 1 1 calc R . .
N3 N 0.64388(12) 0.40683(12) 0.65886(9) 0.0186(3) Uani 1 1 d . . .
N4 N 0.57210(13) 0.29953(12) 0.63551(10) 0.0218(3) Uani 1 1 d . . .
H4 H 0.5758 0.2649 0.6694 0.026 Uiso 1 1 calc R . .
C1 C 0.57699(14) 0.52641(14) 0.88088(11) 0.0170(3) Uani 1 1 d . . .
H1 H 0.5761 0.4667 0.8959 0.020 Uiso 1 1 calc R . .
C2 C 0.49272(13) 0.58677(13) 0.89506(10) 0.0166(3) Uani 1 1 d . . .
C3 C 0.38907(14) 0.57947(15) 0.92892(11) 0.0220(3) Uani 1 1 d . . .
H3 H 0.3640 0.5267 0.9513 0.026 Uiso 1 1 calc R . .
C4 C 0.32585(15) 0.65254(16) 0.92802(12) 0.0253(4) Uani 1 1 d . . .
H4A H 0.2579 0.6498 0.9510 0.030 Uiso 1 1 calc R . .
C5 C 0.36248(16) 0.73142(16) 0.89289(12) 0.0260(4) Uani 1 1 d . . .
H5 H 0.3166 0.7782 0.8918 0.031 Uiso 1 1 calc R . .
C6 C 0.46389(15) 0.74164(15) 0.86014(12) 0.0225(3) Uani 1 1 d . . .
H6 H 0.4880 0.7945 0.8377 0.027 Uiso 1 1 calc R . .
C7 C 0.52901(13) 0.66822(13) 0.86247(10) 0.0160(3) Uani 1 1 d . . .
C8 C 0.61145(14) 0.43112(13) 0.59074(11) 0.0177(3) Uani 1 1 d . . .
H8 H 0.6467 0.5001 0.5897 0.021 Uiso 1 1 calc R . .
C9 C 0.51587(14) 0.33798(14) 0.51970(11) 0.0182(3) Uani 1 1 d . . .
C10 C 0.44599(17) 0.31631(17) 0.43389(13) 0.0277(4) Uani 1 1 d . . .
H10 H 0.4592 0.3714 0.4125 0.033 Uiso 1 1 calc R . .
C11 C 0.35781(18) 0.21146(19) 0.38269(13) 0.0347(4) Uani 1 1 d . . .
H11 H 0.3101 0.1957 0.3260 0.042 Uiso 1 1 calc R . .
C12 C 0.33814(18) 0.12770(18) 0.41397(14) 0.0355(5) Uani 1 1 d . . .
H12 H 0.2786 0.0571 0.3768 0.043 Uiso 1 1 calc R . .
C13 C 0.40376(17) 0.14631(16) 0.49761(13) 0.0297(4) Uani 1 1 d . . .
H13 H 0.3898 0.0905 0.5181 0.036 Uiso 1 1 calc R . .
C14 C 0.49273(14) 0.25368(14) 0.55045(11) 0.0182(3) Uani 1 1 d . . .
C15 C 0.95623(17) 0.32464(15) 0.72099(12) 0.0254(3) Uani 1 1 d . . .
H15A H 0.8865 0.2625 0.7103 0.038 Uiso 1 1 calc R . .
H15B H 1.0015 0.3601 0.7846 0.038 Uiso 1 1 calc R . .
H15C H 1.0057 0.2956 0.6813 0.038 Uiso 1 1 calc R . .
C16 C 1.05394(15) 0.52949(16) 0.72149(12) 0.0237(3) Uani 1 1 d . . .
H16A H 1.0440 0.5926 0.7115 0.036 Uiso 1 1 calc R . .
H16B H 1.0996 0.4929 0.6815 0.036 Uiso 1 1 calc R . .
H16C H 1.0960 0.5573 0.7850 0.036 Uiso 1 1 calc R . .
C17 C 0.88224(16) 0.61223(17) 1.01231(11) 0.0247(3) Uani 1 1 d . . .
H17A H 0.8417 0.5375 1.0059 0.037 Uiso 1 1 calc R . .
H17B H 0.8270 0.6549 1.0183 0.037 Uiso 1 1 calc R . .
H17C H 0.9490 0.6522 1.0665 0.037 Uiso 1 1 calc R . .
C18 C 1.00441(17) 0.74524(14) 0.94401(13) 0.0285(4) Uani 1 1 d . . .
H18A H 1.0388 0.7522 0.8958 0.043 Uiso 1 1 calc R . .
H18B H 1.0667 0.7803 1.0007 0.043 Uiso 1 1 calc R . .
H18C H 0.9446 0.7830 0.9525 0.043 Uiso 1 1 calc R . .
Ru2 Ru 1.140275(10) 0.975219(9) 0.710591(8) 0.01199(3) Uani 1 1 d . . .
Cl3 Cl 1.18152(4) 0.85958(3) 0.78388(3) 0.02161(8) Uani 1 1 d . . .
Cl4 Cl 1.08837(4) 1.08696(4) 0.63738(3) 0.02407(8) Uani 1 1 d . . .
S3 S 1.28374(4) 0.95443(3) 0.63355(3) 0.01807(7) Uani 1 1 d . . .
S4 S 1.26667(3) 1.13132(3) 0.83802(3) 0.01612(7) Uani 1 1 d . . .
O3 O 1.38916(11) 1.05763(11) 0.66027(8) 0.0265(3) Uani 1 1 d . . .
O4 O 1.22084(11) 1.16696(10) 0.92218(8) 0.0229(2) Uani 1 1 d . . .
N5 N 0.99891(12) 0.99568(11) 0.77612(9) 0.0174(2) Uani 1 1 d . . .
N6 N 0.97179(12) 0.95012(12) 0.83343(10) 0.0206(3) Uani 1 1 d . . .
H6A H 1.0094 0.9098 0.8477 0.025 Uiso 1 1 calc R . .
N7 N 1.00937(12) 0.82607(11) 0.59992(9) 0.0181(3) Uani 1 1 d . . .
N8 N 0.93406(13) 0.82357(12) 0.52925(9) 0.0208(3) Uani 1 1 d . . .
H8A H 0.9361 0.8819 0.5194 0.025 Uiso 1 1 calc R . .
C19 C 0.92280(14) 1.05152(13) 0.77086(10) 0.0172(3) Uani 1 1 d . . .
H19 H 0.9225 1.0915 0.7359 0.021 Uiso 1 1 calc R . .
C20 C 0.84200(14) 1.04211(13) 0.82560(10) 0.0162(3) Uani 1 1 d . . .
C21 C 0.74514(16) 1.08266(16) 0.84528(12) 0.0254(4) Uani 1 1 d . . .
H21 H 0.7204 1.1257 0.8186 0.030 Uiso 1 1 calc R . .
C22 C 0.68816(16) 1.05627(17) 0.90561(13) 0.0281(4) Uani 1 1 d . . .
H22 H 0.6235 1.0818 0.9196 0.034 Uiso 1 1 calc R . .
C23 C 0.72520(16) 0.99184(16) 0.94644(13) 0.0280(4) Uani 1 1 d . . .
H23 H 0.6848 0.9766 0.9873 0.034 Uiso 1 1 calc R . .
C24 C 0.81870(16) 0.95073(16) 0.92822(12) 0.0251(3) Uani 1 1 d . . .
H24 H 0.8427 0.9081 0.9556 0.030 Uiso 1 1 calc R . .
C25 C 0.87662(14) 0.97616(13) 0.86609(11) 0.0171(3) Uani 1 1 d . . .
C26 C 0.97888(14) 0.71987(13) 0.59171(10) 0.0163(3) Uani 1 1 d . . .
H26 H 1.0176 0.6980 0.6316 0.020 Uiso 1 1 calc R . .
C27 C 0.88114(14) 0.64615(13) 0.51524(10) 0.0180(3) Uani 1 1 d . . .
C28 C 0.81313(17) 0.52876(15) 0.47761(13) 0.0262(4) Uani 1 1 d . . .
H28 H 0.8311 0.4830 0.5039 0.031 Uiso 1 1 calc R . .
C29 C 0.71920(17) 0.48533(15) 0.40041(13) 0.0299(4) Uani 1 1 d . . .
H29 H 0.6724 0.4083 0.3741 0.036 Uiso 1 1 calc R . .
C30 C 0.69153(16) 0.55342(17) 0.35988(12) 0.0285(4) Uani 1 1 d . . .
H30 H 0.6271 0.5202 0.3076 0.034 Uiso 1 1 calc R . .
C31 C 0.75705(15) 0.66803(16) 0.39529(11) 0.0236(3) Uani 1 1 d . . .
H31 H 0.7387 0.7127 0.3680 0.028 Uiso 1 1 calc R . .
C32 C 0.85279(14) 0.71394(13) 0.47456(10) 0.0163(3) Uani 1 1 d . . .
C33 C 1.22201(17) 0.89591(16) 0.51164(11) 0.0276(4) Uani 1 1 d . . .
H33A H 1.1855 0.9465 0.4993 0.041 Uiso 1 1 calc R . .
H33B H 1.1622 0.8221 0.4895 0.041 Uiso 1 1 calc R . .
H33C H 1.2851 0.8877 0.4806 0.041 Uiso 1 1 calc R . .
C34 C 1.3428(2) 0.8443(2) 0.63311(16) 0.0393(5) Uani 1 1 d . . .
H34A H 1.3806 0.8630 0.6956 0.059 Uiso 1 1 calc R . .
H34B H 1.4011 0.8382 0.5973 0.059 Uiso 1 1 calc R . .
H34C H 1.2783 0.7724 0.6062 0.059 Uiso 1 1 calc R . .
C35 C 1.31833(17) 1.25600(14) 0.82146(13) 0.0281(4) Uani 1 1 d . . .
H35A H 1.2505 1.2760 0.8024 0.042 Uiso 1 1 calc R . .
H35B H 1.3617 1.2404 0.7745 0.042 Uiso 1 1 calc R . .
H35C H 1.3706 1.3187 0.8786 0.042 Uiso 1 1 calc R . .
C36 C 1.40933(15) 1.11718(17) 0.87187(12) 0.0262(4) Uani 1 1 d . . .
H36A H 1.3974 1.0517 0.8837 0.039 Uiso 1 1 calc R . .
H36B H 1.4580 1.1852 0.9271 0.039 Uiso 1 1 calc R . .
H36C H 1.4493 1.1071 0.8230 0.039 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_
_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 N1 84.90(6) . . ?
N3 Ru1 S2 177.31(4) . . ?
N1 Ru1 S2 94.69(4) . . ?
N3 Ru1 S1 87.97(5) . . ?
N1 Ru1 S1 172.29(4) . . ?
S2 Ru1 S1 92.57(3) . . ?
N3 Ru1 Cl1 88.57(5) . . ?
N1 Ru1 Cl1 88.29(4) . . ?
S2 Ru1 Cl1 94.08(4) . . ?
S1 Ru1 Cl1 88.59(3) . . ?
N3 Ru1 Cl2 89.01(5) . . ?
N1 Ru1 Cl2 88.97(4) . . ?
S2 Ru1 Cl2 88.32(4) . . ?
S1 Ru1 Cl2 93.86(3) . . ?
Cl1 Ru1 Cl2 176.490(15) . . ?
O1 S1 C16 105.99(9) . . ?
O1 S1 C15 106.91(8) . . ?
C16 S1 C15 99.22(9) . . ?
O1 S1 Ru1 114.84(6) . . ?
C16 S1 Ru1 114.05(7) . . ?
C15 S1 Ru1 114.34(6) . . ?
O2 S2 C18 105.90(9) . . ?
O2 S2 C17 106.59(8) . . ?
C18 S2 C17 99.10(10) . . ?
O2 S2 Ru1 116.93(6) . . ?
C18 S2 Ru1 114.03(7) . . ?
C17 S2 Ru1 112.53(7) . . ?
C1 N1 N2 107.25(13) . . ?
C1 N1 Ru1 131.54(11) . . ?
N2 N1 Ru1 120.11(10) . . ?
N1 N2 C7 111.01(13) . . ?
N1 N2 H2 124.5 . . ?
C7 N2 H2 124.5 . . ?
C8 N3 N4 107.51(13) . . ?
C8 N3 Ru1 130.12(11) . . ?
N4 N3 Ru1 122.22(11) . . ?
N3 N4 C14 110.60(14) . . ?
N3 N4 H4 124.7 . . ?
C14 N4 H4 124.7 . . ?
N1 C1 C2 110.39(14) . . ?
N1 C1 H1 124.8 . . ?
C2 C1 H1 124.8 . . ?
C7 C2 C3 119.58(15) . . ?
C7 C2 C1 104.85(13) . . ?
C3 C2 C1 135.53(15) . . ?
C4 C3 C2 118.23(16) . . ?
C4 C3 H3 120.9 . . ?
C2 C3 H3 120.9 . . ?
C3 C4 C5 121.04(16) . . ?
C3 C4 H4A 119.5 . . ?
C5 C4 H4A 119.5 . . ?
C6 C5 C4 122.26(16) . . ?
C6 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
C5 C6 C7 116.49(16) . . ?
C5 C6 H6 121.8 . . ?
C7 C6 H6 121.8 . . ?
N2 C7 C6 131.06(15) . . ?
N2 C7 C2 106.49(13) . . ?
C6 C7 C2 122.38(15) . . ?
N3 C8 C9 110.51(14) . . ?
N3 C8 H8 124.7 . . ?
C9 C8 H8 124.7 . . ?
C14 C9 C10 119.64(16) . . ?
C14 C9 C8 105.01(14) . . ?
C10 C9 C8 135.35(16) . . ?
C11 C10 C9 117.94(18) . . ?
C11 C10 H10 121.0 . . ?
C9 C10 H10 121.0 . . ?
C10 C11 C12 121.36(17) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C13 C12 C11 122.24(18) . . ?
C13 C12 H12 118.9 . . ?
C11 C12 H12 118.9 . . ?
C12 C13 C14 116.49(18) . . ?
C12 C13 H13 121.8 . . ?
C14 C13 H13 121.8 . . ?
N4 C14 C13 131.32(16) . . ?
N4 C14 C9 106.37(14) . . ?
C13 C14 C9 122.31(15) . . ?
S1 C15 H15A 109.5 . . ?
S1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
S1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
S1 C16 H16A 109.5 . . ?
S1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
S1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
S2 C17 H17A 109.5 . . ?
S2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
S2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
S2 C18 H18A 109.5 . . ?
S2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
S2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N5 Ru2 N7 86.34(6) . . ?
N5 Ru2 S3 176.36(4) . . ?
N7 Ru2 S3 91.87(5) . . ?
N5 Ru2 S4 88.09(5) . . ?
N7 Ru2 S4 173.90(4) . . ?
S3 Ru2 S4 93.83(3) . . ?
N5 Ru2 Cl4 88.72(4) . . ?
N7 Ru2 Cl4 88.97(5) . . ?
S3 Ru2 Cl4 88.09(3) . . ?
S4 Ru2 Cl4 93.39(3) . . ?
N5 Ru2 Cl3 88.75(4) . . ?
N7 Ru2 Cl3 89.35(5) . . ?
S3 Ru2 Cl3 94.40(3) . . ?
S4 Ru2 Cl3 88.05(3) . . ?
Cl4 Ru2 Cl3 177.039(15) . . ?
O3 S3 C34 106.55(10) . . ?
O3 S3 C33 106.66(9) . . ?
C34 S3 C33 98.57(11) . . ?
O3 S3 Ru2 117.90(6) . . ?
C34 S3 Ru2 113.90(7) . . ?
C33 S3 Ru2 111.30(7) . . ?
O4 S4 C35 106.74(9) . . ?
O4 S4 C36 106.12(8) . . ?
C35 S4 C36 98.64(10) . . ?
O4 S4 Ru2 115.87(6) . . ?
C35 S4 Ru2 114.36(7) . . ?
C36 S4 Ru2 113.42(7) . . ?
C19 N5 N6 107.34(13) . . ?
C19 N5 Ru2 129.48(11) . . ?
N6 N5 Ru2 123.19(10) . . ?
N5 N6 C25 111.24(13) . . ?
N5 N6 H6A 124.4 . . ?
C25 N6 H6A 124.4 . . ?
C26 N7 N8 107.20(13) . . ?
C26 N7 Ru2 126.69(11) . . ?
N8 N7 Ru2 125.86(11) . . ?
N7 N8 C32 110.59(13) . . ?
N7 N8 H8A 124.7 . . ?
C32 N8 H8A 124.7 . . ?
N5 C19 C20 110.50(14) . . ?
N5 C19 H19 124.8 . . ?
C20 C19 H19 124.8 . . ?
C21 C20 C25 120.11(15) . . ?
C21 C20 C19 134.92(16) . . ?
C25 C20 C19 104.96(14) . . ?
C22 C21 C20 117.42(16) . . ?
C22 C21 H21 121.3 . . ?
C20 C21 H21 121.3 . . ?
C21 C22 C23 121.63(16) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 H22 119.2 . . ?
C24 C23 C22 122.25(17) . . ?
C24 C23 H23 118.9 . . ?
C22 C23 H23 118.9 . . ?
C23 C24 C25 116.58(16) . . ?
C23 C24 H24 121.7 . . ?
C25 C24 H24 121.7 . . ?
N6 C25 C24 132.04(15) . . ?
N6 C25 C20 105.95(14) . . ?
C24 C25 C20 121.99(15) . . ?
N7 C26 C27 110.80(14) . . ?
N7 C26 H26 124.6 . . ?
C27 C26 H26 124.6 . . ?
C26 C27 C32 105.56(14) . . ?
C26 C27 C28 133.68(16) . . ?
C32 C27 C28 120.76(15) . . ?
C29 C28 C27 116.89(17) . . ?
C29 C28 H28 121.6 . . ?
C27 C28 H28 121.6 . . ?
C28 C29 C30 122.09(16) . . ?
C28 C29 H29 119.0 . . ?
C30 C29 H29 119.0 . . ?
C31 C30 C29 121.95(16) . . ?
C31 C30 H30 119.0 . . ?
C29 C30 H30 119.0 . . ?
C30 C31 C32 116.67(17) . . ?
C30 C31 H31 121.7 . . ?
C32 C31 H31 121.7 . . ?
N8 C32 C31 132.50(15) . . ?
N8 C32 C27 105.85(13) . . ?
C31 C32 C27 121.64(15) . . ?
S3 C33 H33A 109.5 . . ?
S3 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
S3 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
S3 C34 H34A 109.5 . . ?
S3 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
S3 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
S4 C35 H35A 109.5 . . ?
S4 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
S4 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
S4 C36 H36A 109.5 . . ?
S4 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
S4 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
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 2.1176(18) . ?
Ru1 N1 2.1254(14) . ?
Ru1 S2 2.2439(13) . ?
Ru1 S1 2.2588(8) . ?
Ru1 Cl1 2.4105(7) . ?
Ru1 Cl2 2.4137(7) . ?
S1 O1 1.4843(13) . ?
S1 C16 1.7836(19) . ?
S1 C15 1.7861(17) . ?
S2 O2 1.4811(12) . ?
S2 C18 1.7795(19) . ?
S2 C17 1.7819(17) . ?
N1 C1 1.323(2) . ?
N1 N2 1.3575(18) . ?
N2 C7 1.364(2) . ?
N2 H2 0.8600 . ?
N3 C8 1.318(2) . ?
N3 N4 1.353(2) . ?
N4 C14 1.369(2) . ?
N4 H4 0.8600 . ?
C1 C2 1.418(2) . ?
C1 H1 0.9300 . ?
C2 C7 1.407(2) . ?
C2 C3 1.409(2) . ?
C3 C4 1.377(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.409(3) . ?
C4 H4A 0.9300 . ?
C5 C6 1.376(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.402(2) . ?
C6 H6 0.9300 . ?
C8 C9 1.409(2) . ?
C8 H8 0.9300 . ?
C9 C14 1.403(2) . ?
C9 C10 1.407(2) . ?
C10 C11 1.372(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.401(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.372(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.399(2) . ?
C13 H13 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
Ru2 N5 2.1157(14) . ?
Ru2 N7 2.1244(19) . ?
Ru2 S3 2.2477(7) . ?
Ru2 S4 2.2578(15) . ?
Ru2 Cl4 2.4069(7) . ?
Ru2 Cl3 2.4147(7) . ?
S3 O3 1.4848(14) . ?
S3 C34 1.785(2) . ?
S3 C33 1.7849(19) . ?
S4 O4 1.4839(13) . ?
S4 C35 1.7850(19) . ?
S4 C36 1.7853(18) . ?
N5 C19 1.321(2) . ?
N5 N6 1.3444(19) . ?
N6 C25 1.369(2) . ?
N6 H6A 0.8600 . ?
N7 C26 1.333(2) . ?
N7 N8 1.3459(19) . ?
N8 C32 1.386(2) . ?
N8 H8A 0.8600 . ?
C19 C20 1.410(2) . ?
C19 H19 0.9300 . ?
C20 C21 1.405(2) . ?
C20 C25 1.406(2) . ?
C21 C22 1.377(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.403(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.367(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.404(2) . ?
C24 H24 0.9300 . ?
C26 C27 1.393(2) . ?
C26 H26 0.9300 . ?
C27 C32 1.404(2) . ?
C27 C28 1.411(2) . ?
C28 C29 1.373(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.403(3) . ?
C29 H29 0.9300 . ?
C30 C31 1.378(3) . ?
C30 H30 0.9300 . ?
C31 C32 1.403(2) . ?
C31 H31 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
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
N3 Ru1 S1 O1 15.79(7) . . . . ?
N1 Ru1 S1 O1 -6.7(3) . . . . ?
S2 Ru1 S1 O1 -166.85(6) . . . . ?
Cl1 Ru1 S1 O1 -72.83(7) . . . . ?
Cl2 Ru1 S1 O1 104.65(7) . . . . ?
N3 Ru1 S1 C16 138.41(8) . . . . ?
N1 Ru1 S1 C16 115.9(3) . . . . ?
S2 Ru1 S1 C16 -44.24(7) . . . . ?
Cl1 Ru1 S1 C16 49.79(7) . . . . ?
Cl2 Ru1 S1 C16 -132.73(7) . . . . ?
N3 Ru1 S1 C15 -108.36(8) . . . . ?
N1 Ru1 S1 C15 -130.8(3) . . . . ?
S2 Ru1 S1 C15 69.00(8) . . . . ?
Cl1 Ru1 S1 C15 163.03(7) . . . . ?
Cl2 Ru1 S1 C15 -19.49(7) . . . . ?
N3 Ru1 S2 O2 76.4(8) . . . . ?
N1 Ru1 S2 O2 157.52(7) . . . . ?
S1 Ru1 S2 O2 -25.10(6) . . . . ?
Cl1 Ru1 S2 O2 -113.86(6) . . . . ?
Cl2 Ru1 S2 O2 68.70(6) . . . . ?
N3 Ru1 S2 C18 -159.4(8) . . . . ?
N1 Ru1 S2 C18 -78.22(9) . . . . ?
S1 Ru1 S2 C18 99.17(8) . . . . ?
Cl1 Ru1 S2 C18 10.40(8) . . . . ?
Cl2 Ru1 S2 C18 -167.04(8) . . . . ?
N3 Ru1 S2 C17 -47.5(8) . . . . ?
N1 Ru1 S2 C17 33.65(8) . . . . ?
S1 Ru1 S2 C17 -148.97(7) . . . . ?
Cl1 Ru1 S2 C17 122.27(7) . . . . ?
Cl2 Ru1 S2 C17 -55.17(7) . . . . ?
N3 Ru1 N1 C1 85.31(15) . . . . ?
S2 Ru1 N1 C1 -92.02(14) . . . . ?
S1 Ru1 N1 C1 107.9(3) . . . . ?
Cl1 Ru1 N1 C1 174.03(14) . . . . ?
Cl2 Ru1 N1 C1 -3.78(14) . . . . ?
N3 Ru1 N1 N2 -81.04(12) . . . . ?
S2 Ru1 N1 N2 101.64(11) . . . . ?
S1 Ru1 N1 N2 -58.5(3) . . . . ?
Cl1 Ru1 N1 N2 7.68(11) . . . . ?
Cl2 Ru1 N1 N2 -170.13(11) . . . . ?
C1 N1 N2 C7 -0.75(17) . . . . ?
Ru1 N1 N2 C7 168.59(10) . . . . ?
N1 Ru1 N3 C8 93.51(15) . . . . ?
S2 Ru1 N3 C8 174.9(7) . . . . ?
S1 Ru1 N3 C8 -83.54(14) . . . . ?
Cl1 Ru1 N3 C8 5.10(14) . . . . ?
Cl2 Ru1 N3 C8 -177.44(14) . . . . ?
N1 Ru1 N3 N4 -91.58(12) . . . . ?
S2 Ru1 N3 N4 -10.2(9) . . . . ?
S1 Ru1 N3 N4 91.37(12) . . . . ?
Cl1 Ru1 N3 N4 -179.99(12) . . . . ?
Cl2 Ru1 N3 N4 -2.53(12) . . . . ?
C8 N3 N4 C14 0.51(18) . . . . ?
Ru1 N3 N4 C14 -175.41(11) . . . . ?
N2 N1 C1 C2 0.41(17) . . . . ?
Ru1 N1 C1 C2 -167.25(11) . . . . ?
N1 C1 C2 C7 0.06(18) . . . . ?
N1 C1 C2 C3 177.83(17) . . . . ?
C7 C2 C3 C4 0.6(2) . . . . ?
C1 C2 C3 C4 -176.93(17) . . . . ?
C2 C3 C4 C5 1.0(3) . . . . ?
C3 C4 C5 C6 -1.7(3) . . . . ?
C4 C5 C6 C7 0.7(3) . . . . ?
N1 N2 C7 C6 -175.98(16) . . . . ?
N1 N2 C7 C2 0.78(17) . . . . ?
C5 C6 C7 N2 177.25(16) . . . . ?
C5 C6 C7 C2 0.9(2) . . . . ?
C3 C2 C7 N2 -178.70(14) . . . . ?
C1 C2 C7 N2 -0.49(16) . . . . ?
C3 C2 C7 C6 -1.6(2) . . . . ?
C1 C2 C7 C6 176.61(15) . . . . ?
N4 N3 C8 C9 -0.18(18) . . . . ?
Ru1 N3 C8 C9 175.31(11) . . . . ?
N3 C8 C9 C14 -0.20(18) . . . . ?
N3 C8 C9 C10 178.94(18) . . . . ?
C14 C9 C10 C11 -0.8(3) . . . . ?
C8 C9 C10 C11 -179.83(18) . . . . ?
C9 C10 C11 C12 -0.6(3) . . . . ?
C10 C11 C12 C13 1.3(3) . . . . ?
C11 C12 C13 C14 -0.4(3) . . . . ?
N3 N4 C14 C13 178.88(18) . . . . ?
N3 N4 C14 C9 -0.63(18) . . . . ?
C12 C13 C14 N4 179.57(19) . . . . ?
C12 C13 C14 C9 -1.0(3) . . . . ?
C10 C9 C14 N4 -178.81(15) . . . . ?
C8 C9 C14 N4 0.49(17) . . . . ?
C10 C9 C14 C13 1.6(3) . . . . ?
C8 C9 C14 C13 -179.07(16) . . . . ?
N5 Ru2 S3 O3 97.3(6) . . . . ?
N7 Ru2 S3 O3 157.68(7) . . . . ?
S4 Ru2 S3 O3 -24.49(7) . . . . ?
Cl4 Ru2 S3 O3 68.78(7) . . . . ?
Cl3 Ru2 S3 O3 -112.83(7) . . . . ?
N5 Ru2 S3 C34 -136.7(6) . . . . ?
N7 Ru2 S3 C34 -76.36(10) . . . . ?
S4 Ru2 S3 C34 101.47(10) . . . . ?
Cl4 Ru2 S3 C34 -165.26(10) . . . . ?
Cl3 Ru2 S3 C34 13.13(10) . . . . ?
N5 Ru2 S3 C33 -26.4(6) . . . . ?
N7 Ru2 S3 C33 33.99(8) . . . . ?
S4 Ru2 S3 C33 -148.18(7) . . . . ?
Cl4 Ru2 S3 C33 -54.91(7) . . . . ?
Cl3 Ru2 S3 C33 123.48(7) . . . . ?
N5 Ru2 S4 O4 16.01(7) . . . . ?
N7 Ru2 S4 O4 -7.9(4) . . . . ?
S3 Ru2 S4 O4 -167.08(6) . . . . ?
Cl4 Ru2 S4 O4 104.61(6) . . . . ?
Cl3 Ru2 S4 O4 -72.80(6) . . . . ?
N5 Ru2 S4 C35 -108.80(9) . . . . ?
N7 Ru2 S4 C35 -132.7(4) . . . . ?
S3 Ru2 S4 C35 68.11(8) . . . . ?
Cl4 Ru2 S4 C35 -20.20(7) . . . . ?
Cl3 Ru2 S4 C35 162.39(7) . . . . ?
N5 Ru2 S4 C36 139.12(8) . . . . ?
N7 Ru2 S4 C36 115.2(4) . . . . ?
S3 Ru2 S4 C36 -43.97(7) . . . . ?
Cl4 Ru2 S4 C36 -132.28(7) . . . . ?
Cl3 Ru2 S4 C36 50.31(7) . . . . ?
N7 Ru2 N5 C19 -89.52(14) . . . . ?
S3 Ru2 N5 C19 -29.0(7) . . . . ?
S4 Ru2 N5 C19 92.96(14) . . . . ?
Cl4 Ru2 N5 C19 -0.47(13) . . . . ?
Cl3 Ru2 N5 C19 -178.94(14) . . . . ?
N7 Ru2 N5 N6 90.48(12) . . . . ?
S3 Ru2 N5 N6 151.0(5) . . . . ?
S4 Ru2 N5 N6 -87.05(12) . . . . ?
Cl4 Ru2 N5 N6 179.52(12) . . . . ?
Cl3 Ru2 N5 N6 1.05(12) . . . . ?
C19 N5 N6 C25 0.10(18) . . . . ?
Ru2 N5 N6 C25 -179.89(10) . . . . ?
N5 Ru2 N7 C26 -88.45(14) . . . . ?
S3 Ru2 N7 C26 94.72(14) . . . . ?
S4 Ru2 N7 C26 -64.5(4) . . . . ?
Cl4 Ru2 N7 C26 -177.23(13) . . . . ?
Cl3 Ru2 N7 C26 0.34(13) . . . . ?
N5 Ru2 N7 N8 85.04(13) . . . . ?
S3 Ru2 N7 N8 -91.79(13) . . . . ?
S4 Ru2 N7 N8 109.0(3) . . . . ?
Cl4 Ru2 N7 N8 -3.74(13) . . . . ?
Cl3 Ru2 N7 N8 173.82(13) . . . . ?
C26 N7 N8 C32 0.38(18) . . . . ?
Ru2 N7 N8 C32 -174.15(10) . . . . ?
N6 N5 C19 C20 -0.51(18) . . . . ?
Ru2 N5 C19 C20 179.49(10) . . . . ?
N5 C19 C20 C21 -179.84(17) . . . . ?
N5 C19 C20 C25 0.70(17) . . . . ?
C25 C20 C21 C22 0.7(2) . . . . ?
C19 C20 C21 C22 -178.68(17) . . . . ?
C20 C21 C22 C23 0.3(3) . . . . ?
C21 C22 C23 C24 -0.6(3) . . . . ?
C22 C23 C24 C25 0.0(3) . . . . ?
N5 N6 C25 C24 -178.25(17) . . . . ?
N5 N6 C25 C20 0.34(18) . . . . ?
C23 C24 C25 N6 179.42(17) . . . . ?
C23 C24 C25 C20 1.0(3) . . . . ?
C21 C20 C25 N6 179.84(15) . . . . ?
C19 C20 C25 N6 -0.61(16) . . . . ?
C21 C20 C25 C24 -1.4(2) . . . . ?
C19 C20 C25 C24 178.15(15) . . . . ?
N8 N7 C26 C27 -0.72(18) . . . . ?
Ru2 N7 C26 C27 173.76(11) . . . . ?
N7 C26 C27 C32 0.77(18) . . . . ?
N7 C26 C27 C28 -178.15(18) . . . . ?
C26 C27 C28 C29 178.70(18) . . . . ?
C32 C27 C28 C29 -0.1(2) . . . . ?
C27 C28 C29 C30 0.3(3) . . . . ?
C28 C29 C30 C31 0.0(3) . . . . ?
C29 C30 C31 C32 -0.4(3) . . . . ?
N7 N8 C32 C31 178.89(16) . . . . ?
N7 N8 C32 C27 0.09(18) . . . . ?
C30 C31 C32 N8 -178.03(17) . . . . ?
C30 C31 C32 C27 0.6(2) . . . . ?
C26 C27 C32 N8 -0.50(17) . . . . ?
C28 C27 C32 N8 178.59(15) . . . . ?
C26 C27 C32 C31 -179.46(15) . . . . ?
C28 C27 C32 C31 -0.4(2) . . . . ?
