#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:51:24 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179158 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/19/4311947.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_4311947
loop_
_publ_author_name
'Erwin Reisner'
'Vladimir B. Arion'
'M. Fátima C. Guedes da Silva'
'Roman Lichtenecker'
'Anna Eichinger'
'Bernhard K. Keppler'
'Vadim Yu. Kukushkin'
'Armando J.L. Pombeiro'
_publ_section_title
;
 Tuning of Redox Potentials for the Design of Ruthenium Anticancer Drugs -
 an Electrochemical Study of [trans-RuCl4L(DMSO)]- and [trans-RuCl4L2]-
 Complexes, where L = Imidazole, 1,2,4-Triazole, Indazole
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7083
_journal_page_last               7093
_journal_paper_doi               10.1021/ic049479c
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C29 H31 Cl4 N3 O P Ru S'
_chemical_formula_weight         743.47
_chemical_name_systematic
; 
Benzyltriphenylphosphonium trans-tetrachlorodimethyl-
sulfoxidetriazoleruthenate(III)
;
_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                112.15(3)
_cell_angle_beta                 109.16(3)
_cell_angle_gamma                90.90(3)
_cell_formula_units_Z            2
_cell_length_a                   9.599(2)
_cell_length_b                   12.680(3)
_cell_length_c                   14.476(3)
_cell_measurement_temperature    120(2)
_cell_volume                     1521.8(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0155
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17380
_diffrn_reflns_theta_full        30.49
_diffrn_reflns_theta_max         30.49
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    1.017
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             754
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.632
_refine_diff_density_min         -1.115
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       0.0047(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         9265
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0304
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0272P)²+1.8641P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0754
_refine_ls_wR_factor_ref         0.0780
_reflns_number_gt                8338
_reflns_number_total             9265
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049479csi20040624_074927_2.cif
_cod_data_source_block           154b(A2a)
_cod_original_cell_volume        1521.8(6)
_cod_database_code               4311947
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 -0.356477(15) 0.636395(11) 0.269939(11) 0.01497(5) Uani 1 1 d . . .
Cl1 Cl -0.18375(5) 0.57634(4) 0.38924(4) 0.02266(9) Uani 1 1 d . . .
Cl2 Cl -0.21365(5) 0.82121(4) 0.35648(4) 0.02269(9) Uani 1 1 d . . .
Cl3 Cl -0.53219(5) 0.69517(4) 0.14713(4) 0.02214(9) Uani 1 1 d . . .
Cl4 Cl -0.49282(5) 0.44754(4) 0.17480(4) 0.02161(9) Uani 1 1 d . . .
S1 S -0.49210(5) 0.68699(4) 0.37813(4) 0.02080(9) Uani 1 1 d . . .
O1 O -0.44221(19) 0.66711(16) 0.47715(13) 0.0332(4) Uani 1 1 d . . .
N1 N -0.1543(2) 0.55282(18) 0.03640(16) 0.0347(4) Uani 1 1 d . . .
H1 H -0.1587 0.5344 -0.0282 0.042 Uiso 1 1 calc R . .
N2 N -0.0283(2) 0.57077(17) 0.11959(17) 0.0310(4) Uani 1 1 d . . .
C3 C -0.0776(2) 0.59523(19) 0.20037(18) 0.0261(4) Uani 1 1 d . . .
H3 H -0.0150 0.6117 0.2702 0.031 Uiso 1 1 calc R . .
N4 N -0.22607(17) 0.59397(13) 0.17157(13) 0.0178(3) Uani 1 1 d . . .
C5 C -0.2720(2) 0.56726(17) 0.06690(15) 0.0224(4) Uani 1 1 d . . .
H5 H -0.3702 0.5599 0.0224 0.027 Uiso 1 1 calc R . .
C6 C -0.5131(3) 0.83557(19) 0.41426(18) 0.0276(4) Uani 1 1 d . . .
H6A H -0.583(3) 0.845(3) 0.450(2) 0.044(8) Uiso 1 1 d . . .
H6B H -0.545(3) 0.846(2) 0.354(2) 0.033(7) Uiso 1 1 d . . .
H6C H -0.421(3) 0.877(3) 0.457(2) 0.037(8) Uiso 1 1 d . . .
C7 C -0.6838(2) 0.6225(2) 0.3076(2) 0.0288(4) Uani 1 1 d . . .
H7A H -0.685(4) 0.543(3) 0.287(3) 0.048(9) Uiso 1 1 d . . .
H7B H -0.714(3) 0.636(2) 0.247(2) 0.032(7) Uiso 1 1 d . . .
H7C H -0.731(3) 0.654(2) 0.359(2) 0.030(7) Uiso 1 1 d . . .
P1 P -0.63880(5) 0.16620(4) 0.24660(4) 0.01543(9) Uani 1 1 d . . .
C8 C -0.7038(2) 0.30468(16) 0.28313(16) 0.0190(3) Uani 1 1 d . . .
H8A H -0.685(3) 0.333(2) 0.355(2) 0.028(7) Uiso 1 1 d . . .
H8B H -0.643(3) 0.346(2) 0.267(2) 0.031(7) Uiso 1 1 d . . .
C9 C -0.8661(2) 0.30181(15) 0.22162(15) 0.0177(3) Uani 1 1 d . . .
C10 C -0.9120(2) 0.29103(18) 0.11601(16) 0.0243(4) Uani 1 1 d . . .
H10 H -0.842(3) 0.284(2) 0.084(2) 0.029(7) Uiso 1 1 d . . .
C11 C -1.0603(3) 0.29258(19) 0.06102(17) 0.0284(4) Uani 1 1 d . . .
H11 H -1.085(3) 0.285(2) -0.012(2) 0.034(7) Uiso 1 1 d . . .
C12 C -1.1643(2) 0.30483(18) 0.11020(19) 0.0283(4) Uani 1 1 d . . .
H12 H -1.264(3) 0.308(2) 0.073(2) 0.029(7) Uiso 1 1 d . . .
C13 C -1.1195(2) 0.31720(19) 0.21527(19) 0.0282(4) Uani 1 1 d . . .
H13 H -1.188(3) 0.330(3) 0.252(2) 0.043(8) Uiso 1 1 d . . .
C14 C -0.9708(2) 0.31568(18) 0.27110(17) 0.0235(4) Uani 1 1 d . . .
H14 H -0.942(3) 0.322(2) 0.343(2) 0.032(7) Uiso 1 1 d . . .
C15 C -0.74323(19) 0.06445(15) 0.26784(14) 0.0165(3) Uani 1 1 d . . .
C16 C -0.8096(2) 0.10334(16) 0.34495(15) 0.0196(3) Uani 1 1 d . . .
H16 H -0.804(3) 0.185(2) 0.387(2) 0.025(6) Uiso 1 1 d . . .
C17 C -0.8903(2) 0.02382(18) 0.36077(16) 0.0228(4) Uani 1 1 d . . .
H17 H -0.932(3) 0.050(2) 0.412(2) 0.027(6) Uiso 1 1 d . . .
C18 C -0.9035(2) -0.09345(18) 0.30141(17) 0.0237(4) Uani 1 1 d . . .
H18 H -0.957(3) -0.145(2) 0.312(2) 0.030(7) Uiso 1 1 d . . .
C19 C -0.8349(2) -0.13226(17) 0.22679(16) 0.0233(4) Uani 1 1 d . . .
H19 H -0.841(3) -0.213(2) 0.187(2) 0.031(7) Uiso 1 1 d . . .
C20 C -0.7545(2) -0.05420(16) 0.20919(15) 0.0200(3) Uani 1 1 d . . .
H20 H -0.705(3) -0.078(2) 0.161(2) 0.025(6) Uiso 1 1 d . . .
C21 C -0.44451(19) 0.18993(15) 0.32822(14) 0.0164(3) Uani 1 1 d . . .
C22 C -0.3815(2) 0.09775(16) 0.34658(16) 0.0203(3) Uani 1 1 d . . .
H22 H -0.440(3) 0.022(2) 0.3136(18) 0.017(5) Uiso 1 1 d . . .
C23 C -0.2333(2) 0.11573(17) 0.41334(17) 0.0234(4) Uani 1 1 d . . .
H23 H -0.194(3) 0.057(2) 0.426(2) 0.026(6) Uiso 1 1 d . . .
C24 C -0.1472(2) 0.22430(17) 0.46071(16) 0.0223(4) Uani 1 1 d . . .
H24 H -0.049(3) 0.235(2) 0.502(2) 0.038(8) Uiso 1 1 d . . .
C25 C -0.2093(2) 0.31543(17) 0.44135(17) 0.0228(4) Uani 1 1 d . . .
H25 H -0.155(3) 0.387(2) 0.473(2) 0.035(7) Uiso 1 1 d . . .
C26 C -0.3579(2) 0.29908(17) 0.37556(16) 0.0210(4) Uani 1 1 d . . .
H26 H -0.399(3) 0.361(2) 0.361(2) 0.031(7) Uiso 1 1 d . . .
C27 C -0.6623(2) 0.11135(16) 0.10765(15) 0.0180(3) Uani 1 1 d . . .
C28 C -0.5536(2) 0.15191(17) 0.07874(17) 0.0230(4) Uani 1 1 d . . .
H28 H -0.462(3) 0.199(2) 0.133(2) 0.022(6) Uiso 1 1 d . . .
C29 C -0.5812(3) 0.1260(2) -0.02830(18) 0.0300(4) Uani 1 1 d . . .
H29 H -0.509(3) 0.153(2) -0.045(2) 0.037(8) Uiso 1 1 d . . .
C30 C -0.7137(3) 0.0592(2) -0.10635(18) 0.0315(5) Uani 1 1 d . . .
H30 H -0.731(3) 0.045(2) -0.174(2) 0.035(7) Uiso 1 1 d . . .
C31 C -0.8195(3) 0.0146(2) -0.07865(18) 0.0305(4) Uani 1 1 d . . .
H31 H -0.909(3) -0.037(3) -0.133(2) 0.045(8) Uiso 1 1 d . . .
C32 C -0.7948(2) 0.04167(19) 0.02829(17) 0.0247(4) Uani 1 1 d . . .
H32 H -0.863(3) 0.015(2) 0.048(2) 0.022(6) Uiso 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 0.0000 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'
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'
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
N4 Ru1 S1 178.34(4) . . ?
N4 Ru1 Cl1 89.29(5) . . ?
S1 Ru1 Cl1 90.61(3) . . ?
N4 Ru1 Cl2 86.82(5) . . ?
S1 Ru1 Cl2 91.52(3) . . ?
Cl1 Ru1 Cl2 90.19(4) . . ?
N4 Ru1 Cl4 89.59(5) . . ?
S1 Ru1 Cl4 92.07(3) . . ?
Cl1 Ru1 Cl4 90.24(4) . . ?
Cl2 Ru1 Cl4 176.380(17) . . ?
N4 Ru1 Cl3 90.32(5) . . ?
S1 Ru1 Cl3 89.80(3) . . ?
Cl1 Ru1 Cl3 179.312(18) . . ?
Cl2 Ru1 Cl3 90.36(4) . . ?
Cl4 Ru1 Cl3 89.20(4) . . ?
O1 S1 C7 106.99(11) . . ?
O1 S1 C6 107.49(11) . . ?
C7 S1 C6 99.32(12) . . ?
O1 S1 Ru1 118.88(7) . . ?
C7 S1 Ru1 111.88(9) . . ?
C6 S1 Ru1 110.41(9) . . ?
C5 N1 N2 111.08(18) . . ?
C5 N1 H1 124.5 . . ?
N2 N1 H1 124.5 . . ?
C3 N2 N1 102.41(18) . . ?
N2 C3 N4 113.9(2) . . ?
N2 C3 H3 123.1 . . ?
N4 C3 H3 123.1 . . ?
C5 N4 C3 103.78(17) . . ?
C5 N4 Ru1 127.44(13) . . ?
C3 N4 Ru1 128.64(14) . . ?
N4 C5 N1 108.85(18) . . ?
N4 C5 H5 125.6 . . ?
N1 C5 H5 125.6 . . ?
S1 C6 H6A 103.8(19) . . ?
S1 C6 H6B 106.4(18) . . ?
H6A C6 H6B 115(3) . . ?
S1 C6 H6C 106.1(19) . . ?
H6A C6 H6C 113(3) . . ?
H6B C6 H6C 111(3) . . ?
S1 C7 H7A 106(2) . . ?
S1 C7 H7B 106.5(18) . . ?
H7A C7 H7B 108(3) . . ?
S1 C7 H7C 104.8(16) . . ?
H7A C7 H7C 112(3) . . ?
H7B C7 H7C 119(2) . . ?
C27 P1 C15 108.95(9) . . ?
C27 P1 C21 110.47(9) . . ?
C15 P1 C21 110.14(9) . . ?
C27 P1 C8 108.72(9) . . ?
C15 P1 C8 111.04(9) . . ?
C21 P1 C8 107.51(9) . . ?
C9 C8 P1 115.09(14) . . ?
C9 C8 H8A 111.0(16) . . ?
P1 C8 H8A 106.8(16) . . ?
C9 C8 H8B 110.5(17) . . ?
P1 C8 H8B 100.8(17) . . ?
H8A C8 H8B 112(2) . . ?
C14 C9 C10 118.94(18) . . ?
C14 C9 C8 120.48(17) . . ?
C10 C9 C8 120.51(17) . . ?
C11 C10 C9 120.34(19) . . ?
C11 C10 H10 120.6(17) . . ?
C9 C10 H10 119.0(17) . . ?
C12 C11 C10 120.4(2) . . ?
C12 C11 H11 123.1(17) . . ?
C10 C11 H11 116.5(17) . . ?
C13 C12 C11 119.63(19) . . ?
C13 C12 H12 120.6(16) . . ?
C11 C12 H12 119.8(16) . . ?
C12 C13 C14 120.3(2) . . ?
C12 C13 H13 121.0(19) . . ?
C14 C13 H13 118.6(19) . . ?
C9 C14 C13 120.34(19) . . ?
C9 C14 H14 119.9(17) . . ?
C13 C14 H14 119.7(17) . . ?
C16 C15 C20 120.02(16) . . ?
C16 C15 P1 120.05(14) . . ?
C20 C15 P1 119.90(14) . . ?
C17 C16 C15 119.60(18) . . ?
C17 C16 H16 118.3(15) . . ?
C15 C16 H16 122.0(15) . . ?
C18 C17 C16 120.31(18) . . ?
C18 C17 H17 120.6(16) . . ?
C16 C17 H17 119.1(16) . . ?
C19 C18 C17 120.18(18) . . ?
C19 C18 H18 120.3(17) . . ?
C17 C18 H18 119.5(17) . . ?
C18 C19 C20 120.45(19) . . ?
C18 C19 H19 120.9(16) . . ?
C20 C19 H19 118.6(16) . . ?
C19 C20 C15 119.42(18) . . ?
C19 C20 H20 122.2(16) . . ?
C15 C20 H20 118.4(16) . . ?
C26 C21 C22 119.98(17) . . ?
C26 C21 P1 121.08(14) . . ?
C22 C21 P1 118.92(14) . . ?
C23 C22 C21 119.69(17) . . ?
C23 C22 H22 120.1(14) . . ?
C21 C22 H22 120.2(14) . . ?
C22 C23 C24 120.38(18) . . ?
C22 C23 H23 119.2(17) . . ?
C24 C23 H23 120.4(17) . . ?
C25 C24 C23 119.89(18) . . ?
C25 C24 H24 119.8(19) . . ?
C23 C24 H24 120.2(18) . . ?
C24 C25 C26 120.42(18) . . ?
C24 C25 H25 120.6(18) . . ?
C26 C25 H25 119.0(18) . . ?
C25 C26 C21 119.63(18) . . ?
C25 C26 H26 120.4(17) . . ?
C21 C26 H26 119.9(17) . . ?
C32 C27 C28 119.81(18) . . ?
C32 C27 P1 121.14(14) . . ?
C28 C27 P1 118.51(15) . . ?
C29 C28 C27 119.4(2) . . ?
C29 C28 H28 120.6(15) . . ?
C27 C28 H28 120.0(15) . . ?
C30 C29 C28 120.6(2) . . ?
C30 C29 H29 121.4(18) . . ?
C28 C29 H29 118.0(18) . . ?
C29 C30 C31 120.3(2) . . ?
C29 C30 H30 119.3(18) . . ?
C31 C30 H30 120.4(18) . . ?
C32 C31 C30 119.7(2) . . ?
C32 C31 H31 119.9(18) . . ?
C30 C31 H31 120.3(18) . . ?
C31 C32 C27 120.06(19) . . ?
C31 C32 H32 120.9(16) . . ?
C27 C32 H32 119.1(16) . . ?
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 N4 2.1207(17) . ?
Ru1 S1 2.2730(8) . ?
Ru1 Cl1 2.3373(9) . ?
Ru1 Cl2 2.3449(12) . ?
Ru1 Cl4 2.3613(12) . ?
Ru1 Cl3 2.3730(9) . ?
S1 O1 1.4742(16) . ?
S1 C7 1.786(2) . ?
S1 C6 1.789(2) . ?
N1 C5 1.334(3) . ?
N1 N2 1.339(3) . ?
N1 H1 0.8600 . ?
N2 C3 1.335(3) . ?
C3 N4 1.345(3) . ?
C3 H3 0.9300 . ?
N4 C5 1.332(2) . ?
C5 H5 0.9300 . ?
C6 H6A 0.96(3) . ?
C6 H6B 0.89(3) . ?
C6 H6C 0.91(3) . ?
C7 H7A 0.93(3) . ?
C7 H7B 0.91(3) . ?
C7 H7C 0.96(3) . ?
P1 C27 1.795(2) . ?
P1 C15 1.7958(18) . ?
P1 C21 1.7979(19) . ?
P1 C8 1.817(2) . ?
C8 C9 1.512(3) . ?
C8 H8A 0.91(3) . ?
C8 H8B 0.92(3) . ?
C9 C14 1.392(3) . ?
C9 C10 1.396(3) . ?
C10 C11 1.389(3) . ?
C10 H10 0.93(3) . ?
C11 C12 1.384(3) . ?
C11 H11 0.97(3) . ?
C12 C13 1.383(3) . ?
C12 H12 0.94(3) . ?
C13 C14 1.395(3) . ?
C13 H13 0.95(3) . ?
C14 H14 0.95(3) . ?
C15 C16 1.399(3) . ?
C15 C20 1.403(3) . ?
C16 C17 1.391(3) . ?
C16 H16 0.97(3) . ?
C17 C18 1.387(3) . ?
C17 H17 0.92(3) . ?
C18 C19 1.386(3) . ?
C18 H18 0.91(3) . ?
C19 C20 1.391(3) . ?
C19 H19 0.96(3) . ?
C20 H20 0.93(3) . ?
C21 C26 1.397(3) . ?
C21 C22 1.398(3) . ?
C22 C23 1.389(3) . ?
C22 H22 0.96(2) . ?
C23 C24 1.389(3) . ?
C23 H23 0.89(3) . ?
C24 C25 1.387(3) . ?
C24 H24 0.91(3) . ?
C25 C26 1.391(3) . ?
C25 H25 0.91(3) . ?
C26 H26 0.94(3) . ?
C27 C32 1.400(3) . ?
C27 C28 1.400(3) . ?
C28 C29 1.387(3) . ?
C28 H28 0.96(2) . ?
C29 C30 1.383(3) . ?
C29 H29 0.91(3) . ?
C30 C31 1.390(3) . ?
C30 H30 0.89(3) . ?
C31 C32 1.388(3) . ?
C31 H31 0.96(3) . ?
C32 H32 0.90(2) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N4 Ru1 S1 O1 -88.1(16) . . . . ?
Cl1 Ru1 S1 O1 -1.61(9) . . . . ?
Cl2 Ru1 S1 O1 -91.81(9) . . . . ?
Cl4 Ru1 S1 O1 88.65(9) . . . . ?
Cl3 Ru1 S1 O1 177.84(9) . . . . ?
N4 Ru1 S1 C7 146.3(16) . . . . ?
Cl1 Ru1 S1 C7 -127.15(9) . . . . ?
Cl2 Ru1 S1 C7 142.65(9) . . . . ?
Cl4 Ru1 S1 C7 -36.89(9) . . . . ?
Cl3 Ru1 S1 C7 52.30(9) . . . . ?
N4 Ru1 S1 C6 36.7(16) . . . . ?
Cl1 Ru1 S1 C6 123.24(9) . . . . ?
Cl2 Ru1 S1 C6 33.04(9) . . . . ?
Cl4 Ru1 S1 C6 -146.50(9) . . . . ?
Cl3 Ru1 S1 C6 -57.32(9) . . . . ?
C5 N1 N2 C3 0.7(2) . . . . ?
N1 N2 C3 N4 -0.4(2) . . . . ?
N2 C3 N4 C5 0.0(2) . . . . ?
N2 C3 N4 Ru1 -175.92(14) . . . . ?
S1 Ru1 N4 C5 -117.9(15) . . . . ?
Cl1 Ru1 N4 C5 155.55(16) . . . . ?
Cl2 Ru1 N4 C5 -114.23(16) . . . . ?
Cl4 Ru1 N4 C5 65.30(16) . . . . ?
Cl3 Ru1 N4 C5 -23.89(16) . . . . ?
S1 Ru1 N4 C3 57.1(16) . . . . ?
Cl1 Ru1 N4 C3 -29.48(16) . . . . ?
Cl2 Ru1 N4 C3 60.74(17) . . . . ?
Cl4 Ru1 N4 C3 -119.73(17) . . . . ?
Cl3 Ru1 N4 C3 151.08(16) . . . . ?
C3 N4 C5 N1 0.4(2) . . . . ?
Ru1 N4 C5 N1 176.40(13) . . . . ?
N2 N1 C5 N4 -0.7(3) . . . . ?
C27 P1 C8 C9 59.98(16) . . . . ?
C15 P1 C8 C9 -59.87(16) . . . . ?
C21 P1 C8 C9 179.59(13) . . . . ?
P1 C8 C9 C14 108.06(19) . . . . ?
P1 C8 C9 C10 -75.2(2) . . . . ?
C14 C9 C10 C11 -0.9(3) . . . . ?
C8 C9 C10 C11 -177.69(19) . . . . ?
C9 C10 C11 C12 0.0(3) . . . . ?
C10 C11 C12 C13 0.9(3) . . . . ?
C11 C12 C13 C14 -0.9(3) . . . . ?
C10 C9 C14 C13 0.8(3) . . . . ?
C8 C9 C14 C13 177.66(18) . . . . ?
C12 C13 C14 C9 0.1(3) . . . . ?
C27 P1 C15 C16 -146.41(15) . . . . ?
C21 P1 C15 C16 92.28(16) . . . . ?
C8 P1 C15 C16 -26.69(18) . . . . ?
C27 P1 C15 C20 35.44(17) . . . . ?
C21 P1 C15 C20 -85.87(17) . . . . ?
C8 P1 C15 C20 155.16(15) . . . . ?
C20 C15 C16 C17 -1.9(3) . . . . ?
P1 C15 C16 C17 179.99(15) . . . . ?
C15 C16 C17 C18 0.8(3) . . . . ?
C16 C17 C18 C19 0.8(3) . . . . ?
C17 C18 C19 C20 -1.2(3) . . . . ?
C18 C19 C20 C15 0.1(3) . . . . ?
C16 C15 C20 C19 1.4(3) . . . . ?
P1 C15 C20 C19 179.58(15) . . . . ?
C27 P1 C21 C26 96.65(17) . . . . ?
C15 P1 C21 C26 -142.95(15) . . . . ?
C8 P1 C21 C26 -21.84(18) . . . . ?
C27 P1 C21 C22 -85.24(16) . . . . ?
C15 P1 C21 C22 35.16(18) . . . . ?
C8 P1 C21 C22 156.27(15) . . . . ?
C26 C21 C22 C23 1.0(3) . . . . ?
P1 C21 C22 C23 -177.12(15) . . . . ?
C21 C22 C23 C24 -0.8(3) . . . . ?
C22 C23 C24 C25 0.0(3) . . . . ?
C23 C24 C25 C26 0.6(3) . . . . ?
C24 C25 C26 C21 -0.4(3) . . . . ?
C22 C21 C26 C25 -0.4(3) . . . . ?
P1 C21 C26 C25 177.71(15) . . . . ?
C15 P1 C27 C32 31.30(19) . . . . ?
C21 P1 C27 C32 152.41(16) . . . . ?
C8 P1 C27 C32 -89.84(18) . . . . ?
C15 P1 C27 C28 -157.13(15) . . . . ?
C21 P1 C27 C28 -36.02(18) . . . . ?
C8 P1 C27 C28 81.73(17) . . . . ?
C32 C27 C28 C29 2.4(3) . . . . ?
P1 C27 C28 C29 -169.27(16) . . . . ?
C27 C28 C29 C30 -1.0(3) . . . . ?
C28 C29 C30 C31 -1.7(4) . . . . ?
C29 C30 C31 C32 2.9(4) . . . . ?
C30 C31 C32 C27 -1.5(3) . . . . ?
C28 C27 C32 C31 -1.1(3) . . . . ?
P1 C27 C32 C31 170.32(17) . . . . ?
