#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/17/4071795.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_4071795
loop_
_publ_author_name
'Shibue, Mayuko'
'Hirotsu, Masakazu'
'Nishioka, Takanori'
'Kinoshita, Isamu'
_publ_section_title
;
 Ruthenium and Rhodium Complexes with Thiolate-Containing Pincer Ligands
 Produced by C−S Bond Cleavage of Pyridyl-Substituted
 Dibenzothiophenes
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              4475
_journal_paper_doi               10.1021/om8003916
_journal_volume                  27
_journal_year                    2008
_chemical_formula_moiety         'C38 H22 N2 O4 Ru2 S2 '
_chemical_formula_sum            'C38 H22 N2 O4 Ru2 S2'
_chemical_formula_weight         836.86
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2007-12-19
_audit_creation_method           'by CrystalStructure 3.8'
_cell_angle_alpha                105.377(9)
_cell_angle_beta                 91.151(4)
_cell_angle_gamma                109.159(8)
_cell_formula_units_Z            1
_cell_length_a                   8.805(3)
_cell_length_b                   9.666(4)
_cell_length_c                   10.320(4)
_cell_measurement_reflns_used    3639
_cell_measurement_temperature    193.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      4.1
_cell_volume                     794.4(5)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.934
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7598
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.129
_exptl_absorpt_correction_T_max  0.893
_exptl_absorpt_correction_T_min  0.841
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
    Higashi, T. (1999). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             416.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.62
_refine_diff_density_min         -0.59
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     261
_refine_ls_number_reflns         3412
_refine_ls_R_factor_gt           0.0308
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0006Fo² + 1.0000σ(Fo²)]/(4Fo²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0785
_reflns_number_gt                3134
_reflns_number_total             3412
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            om8003916_si_001.cif
_cod_data_source_block           1a
_cod_original_formula_sum        'C38 H22 N2 O4 Ru2 S2 '
_cod_database_code               4071795
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -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
Ru(1) Ru 0.35052(3) 0.47497(2) 0.11774(2) 0.01547(6) Uani 1.00 1 d
S(1) S 0.49204(8) 0.66659(7) 0.01935(7) 0.01695(16) Uani 1.00 1 d
O(1) O 0.0513(3) 0.3633(3) -0.0941(2) 0.0402(7) Uani 1.00 1 d
O(2) O 0.2152(3) 0.6765(2) 0.3205(2) 0.0357(6) Uani 1.00 1 d
N(1) N 0.2791(3) 0.2873(2) 0.1976(2) 0.0209(6) Uani 1.00 1 d
C(1) C 0.1402(3) 0.1669(3) 0.1575(3) 0.0274(8) Uani 1.00 1 d
C(2) C 0.1147(4) 0.0336(3) 0.1922(3) 0.0326(8) Uani 1.00 1 d
C(3) C 0.2371(4) 0.0233(3) 0.2708(3) 0.0348(9) Uani 1.00 1 d
C(4) C 0.3775(4) 0.1469(3) 0.3163(3) 0.0292(8) Uani 1.00 1 d
C(5) C 0.3982(3) 0.2811(3) 0.2796(2) 0.0222(7) Uani 1.00 1 d
C(6) C 0.5423(3) 0.4211(3) 0.3225(2) 0.0207(7) Uani 1.00 1 d
C(7) C 0.6677(4) 0.4356(3) 0.4160(3) 0.0275(8) Uani 1.00 1 d
C(8) C 0.8007(4) 0.5700(4) 0.4527(3) 0.0317(8) Uani 1.00 1 d
C(9) C 0.8041(3) 0.6890(3) 0.4015(3) 0.0275(8) Uani 1.00 1 d
C(10) C 0.6761(3) 0.6801(3) 0.3119(2) 0.0205(6) Uani 1.00 1 d
C(11) C 0.5443(3) 0.5402(3) 0.2651(2) 0.0181(6) Uani 1.00 1 d
C(12) C 0.6213(3) 0.8262(3) 0.1498(2) 0.0184(6) Uani 1.00 1 d
C(13) C 0.6855(3) 0.8212(3) 0.2739(3) 0.0201(6) Uani 1.00 1 d
C(14) C 0.7684(3) 0.9645(3) 0.3696(3) 0.0266(7) Uani 1.00 1 d
C(15) C 0.7927(4) 1.1021(3) 0.3425(3) 0.0297(8) Uani 1.00 1 d
C(16) C 0.7373(4) 1.1032(3) 0.2160(3) 0.0283(8) Uani 1.00 1 d
C(17) C 0.6521(3) 0.9662(3) 0.1212(3) 0.0245(7) Uani 1.00 1 d
C(18) C 0.1643(3) 0.4024(3) -0.0199(3) 0.0232(7) Uani 1.00 1 d
C(19) C 0.2632(3) 0.5995(3) 0.2418(3) 0.0232(7) Uani 1.00 1 d
H(1) H 0.052(3) 0.181(3) 0.104(3) 0.018(7) Uiso 1.00 1 d
H(2) H 0.020(5) -0.045(4) 0.171(4) 0.046(11) Uiso 1.00 1 d
H(3) H 0.223(4) -0.066(4) 0.291(4) 0.040(10) Uiso 1.00 1 d
H(4) H 0.454(5) 0.146(4) 0.374(4) 0.048(12) Uiso 1.00 1 d
H(5) H 0.661(3) 0.355(3) 0.457(3) 0.017(7) Uiso 1.00 1 d
H(6) H 0.883(4) 0.580(4) 0.516(3) 0.030(9) Uiso 1.00 1 d
H(7) H 0.893(5) 0.774(5) 0.424(4) 0.049(12) Uiso 1.00 1 d
H(8) H 0.806(4) 0.964(4) 0.452(4) 0.035(10) Uiso 1.00 1 d
H(9) H 0.843(4) 1.197(4) 0.411(3) 0.031(9) Uiso 1.00 1 d
H(10) H 0.753(4) 1.195(4) 0.197(3) 0.034(9) Uiso 1.00 1 d
H(11) H 0.611(4) 0.968(3) 0.039(3) 0.025(8) Uiso 1.00 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 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ru Ru -1.259 0.836
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.125 0.123
;
International Tables for Crystallography
(1992, 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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
S(1) Ru(1) S(1) 82.72(2) yes . 2_665
S(1) Ru(1) N(1) 164.75(8) yes . .
S(1) Ru(1) C(11) 91.47(8) yes . .
S(1) Ru(1) C(18) 91.32(9) yes . .
S(1) Ru(1) C(19) 95.28(10) yes . .
S(1) Ru(1) N(1) 83.77(7) yes 2_665 .
S(1) Ru(1) C(11) 82.99(8) yes 2_665 .
S(1) Ru(1) C(18) 96.02(9) yes 2_665 .
S(1) Ru(1) C(19) 170.37(9) yes 2_665 .
N(1) Ru(1) C(11) 79.88(10) yes . .
N(1) Ru(1) C(18) 97.10(11) yes . .
N(1) Ru(1) C(19) 96.87(12) yes . .
C(11) Ru(1) C(18) 176.90(13) yes . .
C(11) Ru(1) C(19) 87.66(12) yes . .
C(18) Ru(1) C(19) 93.44(13) yes . .
Ru(1) S(1) Ru(1) 97.28(2) yes . 2_665
Ru(1) S(1) C(12) 108.48(10) yes . .
Ru(1) S(1) C(12) 110.88(10) yes 2_665 .
Ru(1) N(1) C(1) 125.4(2) yes . .
Ru(1) N(1) C(5) 114.15(17) yes . .
C(1) N(1) C(5) 119.5(3) yes . .
N(1) C(1) C(2) 122.6(3) yes . .
C(1) C(2) C(3) 118.5(2) yes . .
C(2) C(3) C(4) 119.7(3) yes . .
C(3) C(4) C(5) 120.1(3) yes . .
N(1) C(5) C(4) 119.6(2) yes . .
N(1) C(5) C(6) 115.3(2) yes . .
C(4) C(5) C(6) 125.2(3) yes . .
C(5) C(6) C(7) 121.4(3) yes . .
C(5) C(6) C(11) 116.1(2) yes . .
C(7) C(6) C(11) 122.5(2) yes . .
C(6) C(7) C(8) 118.9(3) yes . .
C(7) C(8) C(9) 119.9(3) yes . .
C(8) C(9) C(10) 122.4(2) yes . .
C(9) C(10) C(11) 118.8(3) yes . .
C(9) C(10) C(13) 117.6(2) yes . .
C(11) C(10) C(13) 123.5(2) yes . .
Ru(1) C(11) C(6) 112.68(16) yes . .
Ru(1) C(11) C(10) 130.0(2) yes . .
C(6) C(11) C(10) 117.2(2) yes . .
S(1) C(12) C(13) 126.0(2) yes . .
S(1) C(12) C(17) 113.4(2) yes . .
C(13) C(12) C(17) 120.5(2) yes . .
C(10) C(13) C(12) 126.1(2) yes . .
C(10) C(13) C(14) 117.8(2) yes . .
C(12) C(13) C(14) 116.1(3) yes . .
C(13) C(14) C(15) 122.8(3) yes . .
C(14) C(15) C(16) 119.8(2) yes . .
C(15) C(16) C(17) 119.2(3) yes . .
C(12) C(17) C(16) 121.3(3) yes . .
Ru(1) C(18) O(1) 176.0(2) yes . .
Ru(1) C(19) O(2) 177.4(2) yes . .
N(1) C(1) H(1) 116.4(17) no . .
C(2) C(1) H(1) 120.9(17) no . .
C(1) C(2) H(2) 123(3) no . .
C(3) C(2) H(2) 118(3) no . .
C(2) C(3) H(3) 119(2) no . .
C(4) C(3) H(3) 121(2) no . .
C(3) C(4) H(4) 121(2) no . .
C(5) C(4) H(4) 119(2) no . .
C(6) C(7) H(5) 121.0(16) no . .
C(8) C(7) H(5) 120.1(16) no . .
C(7) C(8) H(6) 119(2) no . .
C(9) C(8) H(6) 121(2) no . .
C(8) C(9) H(7) 119(3) no . .
C(10) C(9) H(7) 119(3) no . .
C(13) C(14) H(8) 117(2) no . .
C(15) C(14) H(8) 120(2) no . .
C(14) C(15) H(9) 121(2) no . .
C(16) C(15) H(9) 120(2) no . .
C(15) C(16) H(10) 121(2) no . .
C(17) C(16) H(10) 120(2) no . .
C(12) C(17) H(11) 120(2) no . .
C(16) C(17) H(11) 119(2) no . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Ru(1) S(1) 2.3553(7) yes .
Ru(1) S(1) 2.4683(7) yes 2_665
Ru(1) N(1) 2.105(2) yes .
Ru(1) C(11) 2.074(2) yes .
Ru(1) C(18) 1.955(3) yes .
Ru(1) C(19) 1.873(3) yes .
S(1) C(12) 1.781(2) yes .
O(1) C(18) 1.135(4) yes .
O(2) C(19) 1.137(4) yes .
N(1) C(1) 1.346(3) yes .
N(1) C(5) 1.361(4) yes .
C(1) C(2) 1.377(5) yes .
C(2) C(3) 1.380(6) yes .
C(3) C(4) 1.373(4) yes .
C(4) C(5) 1.403(5) yes .
C(5) C(6) 1.473(3) yes .
C(6) C(7) 1.397(4) yes .
C(6) C(11) 1.423(4) yes .
C(7) C(8) 1.388(4) yes .
C(8) C(9) 1.380(5) yes .
C(9) C(10) 1.408(4) yes .
C(10) C(11) 1.418(3) yes .
C(10) C(13) 1.494(4) yes .
C(12) C(13) 1.409(4) yes .
C(12) C(17) 1.402(4) yes .
C(13) C(14) 1.417(3) yes .
C(14) C(15) 1.381(5) yes .
C(15) C(16) 1.388(5) yes .
C(16) C(17) 1.380(3) yes .
C(1) H(1) 1.01(3) no .
C(2) H(2) 0.90(3) no .
C(3) H(3) 0.92(4) no .
C(4) H(4) 0.89(5) no .
C(7) H(5) 0.97(3) no .
C(8) H(6) 0.93(4) no .
C(9) H(7) 0.90(3) no .
C(14) H(8) 0.91(4) no .
C(15) H(9) 0.96(3) no .
C(16) H(10) 0.92(4) no .
C(17) H(11) 0.93(4) no .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
O(1) O(1) 3.239(4) 2_565
O(1) O(2) 3.135(3) 2_565
O(1) C(2) 3.475(4) 2_555
O(1) C(18) 3.408(4) 2_565
O(1) C(19) 3.301(4) 2_565
O(2) O(1) 3.135(3) 2_565
O(2) C(3) 3.468(5) 1_565
O(2) C(7) 3.437(4) 2_666
O(2) C(15) 3.584(4) 2_676
C(1) C(16) 3.489(4) 1_445
C(2) O(1) 3.475(4) 2_555
C(2) C(14) 3.554(5) 1_445
C(2) C(15) 3.427(5) 1_445
C(3) O(2) 3.468(5) 1_545
C(4) C(9) 3.600(5) 2_666
C(4) C(16) 3.473(5) 1_545
C(5) C(8) 3.537(4) 2_666
C(6) C(7) 3.538(4) 2_666
C(7) O(2) 3.437(4) 2_666
C(7) C(6) 3.538(4) 2_666
C(7) C(16) 3.576(5) 1_545
C(8) C(5) 3.537(4) 2_666
C(9) C(4) 3.600(5) 2_666
C(14) C(2) 3.554(5) 1_665
C(15) O(2) 3.584(4) 2_676
C(15) C(2) 3.427(5) 1_665
C(16) C(1) 3.489(4) 1_665
C(16) C(4) 3.473(5) 1_565
C(16) C(7) 3.576(5) 1_565
C(18) O(1) 3.408(4) 2_565
C(19) O(1) 3.301(4) 2_565
O(1) H(2) 2.81(4) 2_555
O(1) H(3) 3.22(3) 2_555
O(2) H(3) 2.56(4) 1_565
O(2) H(5) 2.65(3) 2_666
O(2) H(6) 3.25(4) 2_666
O(2) H(7) 3.38(5) 1_455
O(2) H(9) 2.84(3) 2_676
N(1) H(6) 3.43(3) 2_666
C(1) H(1) 3.56(2) 2_555
C(1) H(2) 3.38(4) 2_555
C(1) H(10) 3.53(4) 1_445
C(2) H(1) 3.20(2) 2_555
C(3) H(8) 2.87(4) 2_666
C(4) H(8) 3.14(4) 2_666
C(4) H(10) 3.48(3) 1_545
C(5) H(10) 3.56(4) 1_545
C(6) H(10) 3.34(4) 1_545
C(7) H(9) 3.16(4) 1_545
C(7) H(10) 3.09(4) 1_545
C(8) H(6) 3.58(4) 2_766
C(8) H(9) 3.23(3) 2_776
C(9) H(9) 3.32(3) 2_776
C(11) H(5) 3.52(3) 2_666
C(12) H(2) 3.30(4) 1_665
C(13) H(2) 3.14(4) 1_665
C(14) H(2) 3.06(4) 1_665
C(14) H(3) 3.37(4) 2_666
C(14) H(4) 3.51(4) 2_666
C(14) H(7) 3.43(3) 2_776
C(15) H(1) 3.45(3) 1_665
C(15) H(2) 3.14(4) 1_665
C(15) H(4) 3.16(4) 1_565
C(15) H(5) 3.01(3) 1_565
C(15) H(6) 3.38(3) 2_776
C(15) H(7) 3.31(4) 2_776
C(16) H(1) 2.97(3) 1_665
C(16) H(2) 3.24(5) 1_665
C(16) H(4) 3.09(4) 1_565
C(16) H(5) 3.23(3) 1_565
C(17) H(1) 3.49(3) 1_665
C(17) H(2) 3.31(5) 1_665
C(17) H(4) 3.55(4) 1_565
C(17) H(11) 3.14(4) 2_675
C(18) H(2) 3.22(3) 2_555
C(19) H(3) 3.27(4) 1_565
C(19) H(5) 3.05(3) 2_666
C(19) H(6) 3.44(4) 2_666
H(1) C(1) 3.56(2) 2_555
H(1) C(2) 3.20(2) 2_555
H(1) C(15) 3.45(3) 1_445
H(1) C(16) 2.97(3) 1_445
H(1) C(17) 3.49(3) 1_445
H(1) H(1) 3.39(4) 2_555
H(1) H(2) 2.75(5) 2_555
H(1) H(10) 2.85(5) 1_445
H(2) O(1) 2.81(4) 2_555
H(2) C(1) 3.38(4) 2_555
H(2) C(12) 3.30(4) 1_445
H(2) C(13) 3.14(4) 1_445
H(2) C(14) 3.06(4) 1_445
H(2) C(15) 3.14(4) 1_445
H(2) C(16) 3.24(5) 1_445
H(2) C(17) 3.31(5) 1_445
H(2) C(18) 3.22(3) 2_555
H(2) H(1) 2.75(5) 2_555
H(2) H(7) 3.52(7) 1_445
H(2) H(8) 3.49(6) 1_445
H(3) O(1) 3.22(3) 2_555
H(3) O(2) 2.56(4) 1_545
H(3) C(14) 3.37(4) 2_666
H(3) C(19) 3.27(4) 1_545
H(3) H(7) 3.33(5) 1_445
H(3) H(8) 2.62(5) 2_666
H(4) C(14) 3.51(4) 2_666
H(4) C(15) 3.16(4) 1_545
H(4) C(16) 3.09(4) 1_545
H(4) C(17) 3.55(4) 1_545
H(4) H(8) 3.02(6) 2_666
H(4) H(9) 3.30(5) 1_545
H(4) H(10) 3.22(6) 1_545
H(5) O(2) 2.65(3) 2_666
H(5) C(11) 3.52(3) 2_666
H(5) C(15) 3.01(3) 1_545
H(5) C(16) 3.23(3) 1_545
H(5) C(19) 3.05(3) 2_666
H(5) H(9) 2.52(5) 1_545
H(5) H(10) 2.99(5) 1_545
H(6) O(2) 3.25(4) 2_666
H(6) N(1) 3.43(3) 2_666
H(6) C(8) 3.58(4) 2_766
H(6) C(15) 3.38(3) 2_776
H(6) C(19) 3.44(4) 2_666
H(6) H(6) 2.93(6) 2_766
H(6) H(9) 3.47(5) 1_545
H(6) H(9) 2.59(4) 2_776
H(7) O(2) 3.38(5) 1_655
H(7) C(14) 3.43(3) 2_776
H(7) C(15) 3.31(4) 2_776
H(7) H(2) 3.52(7) 1_665
H(7) H(3) 3.33(5) 1_665
H(7) H(8) 2.97(4) 2_776
H(7) H(9) 2.75(6) 2_776
H(8) C(3) 2.87(4) 2_666
H(8) C(4) 3.14(4) 2_666
H(8) H(2) 3.49(6) 1_665
H(8) H(3) 2.62(5) 2_666
H(8) H(4) 3.02(6) 2_666
H(8) H(7) 2.97(4) 2_776
H(8) H(8) 3.33(5) 2_776
H(9) O(2) 2.84(3) 2_676
H(9) C(7) 3.16(4) 1_565
H(9) C(8) 3.23(3) 2_776
H(9) C(9) 3.32(3) 2_776
H(9) H(4) 3.30(5) 1_565
H(9) H(5) 2.52(5) 1_565
H(9) H(6) 3.47(5) 1_565
H(9) H(6) 2.59(4) 2_776
H(9) H(7) 2.75(6) 2_776
H(10) C(1) 3.53(4) 1_665
H(10) C(4) 3.48(3) 1_565
H(10) C(5) 3.56(4) 1_565
H(10) C(6) 3.34(4) 1_565
H(10) C(7) 3.09(4) 1_565
H(10) H(1) 2.85(5) 1_665
H(10) H(4) 3.22(6) 1_565
H(10) H(5) 2.99(5) 1_565
H(11) C(17) 3.14(4) 2_675
H(11) H(11) 2.41(6) 2_675
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_3
_geom_torsion_site_symmetry_4
S(1) Ru(1) S(1) C(12) -113.00(11) . 2_665 2_665
S(1) Ru(1) S(1) C(12) -114.93(12) 2_665 . .
S(1) Ru(1) N(1) C(1) -125.3(2) . . .
S(1) Ru(1) N(1) C(5) 43.5(3) . . .
N(1) Ru(1) S(1) Ru(1) 27.8(2) . . 2_665
N(1) Ru(1) S(1) C(12) -87.1(2) . . .
S(1) Ru(1) C(11) C(6) -157.5(2) . . .
S(1) Ru(1) C(11) C(10) 20.4(2) . . .
C(11) Ru(1) S(1) Ru(1) 82.74(8) . . 2_665
C(11) Ru(1) S(1) C(12) -32.19(14) . . .
C(18) Ru(1) S(1) Ru(1) -95.90(9) . . 2_665
C(18) Ru(1) S(1) C(12) 149.17(15) . . .
C(19) Ru(1) S(1) Ru(1) 170.52(9) . . 2_665
C(19) Ru(1) S(1) C(12) 55.60(15) . . .
S(1) Ru(1) N(1) C(1) -97.6(2) 2_665 . .
S(1) Ru(1) N(1) C(5) 71.3(2) 2_665 . .
N(1) Ru(1) S(1) Ru(1) -172.91(6) . 2_665 2_665
N(1) Ru(1) S(1) C(12) 74.08(13) . 2_665 2_665
S(1) Ru(1) C(11) C(6) -75.1(2) 2_665 . .
S(1) Ru(1) C(11) C(10) 102.9(2) 2_665 . .
C(11) Ru(1) S(1) Ru(1) -92.39(8) . 2_665 2_665
C(11) Ru(1) S(1) C(12) 154.60(14) . 2_665 2_665
C(18) Ru(1) S(1) Ru(1) 90.57(9) . 2_665 2_665
C(18) Ru(1) S(1) C(12) -22.44(15) . 2_665 2_665
N(1) Ru(1) C(11) C(6) 9.8(2) . . .
N(1) Ru(1) C(11) C(10) -172.3(3) . . .
C(11) Ru(1) N(1) C(1) 178.4(2) . . .
C(11) Ru(1) N(1) C(5) -12.7(2) . . .
C(18) Ru(1) N(1) C(1) -2.3(2) . . .
C(18) Ru(1) N(1) C(5) 166.6(2) . . .
C(19) Ru(1) N(1) C(1) 92.1(2) . . .
C(19) Ru(1) N(1) C(5) -99.1(2) . . .
C(19) Ru(1) C(11) C(6) 107.2(2) . . .
C(19) Ru(1) C(11) C(10) -74.8(2) . . .
Ru(1) S(1) C(12) C(13) 25.9(3) . . .
Ru(1) S(1) C(12) C(17) -151.7(2) . . .
Ru(1) S(1) C(12) C(13) -79.7(2) 2_665 . .
Ru(1) S(1) C(12) C(17) 102.6(2) 2_665 . .
Ru(1) N(1) C(1) C(2) 165.9(2) . . .
Ru(1) N(1) C(5) C(4) -166.7(2) . . .
Ru(1) N(1) C(5) C(6) 13.0(3) . . .
C(1) N(1) C(5) C(4) 2.8(4) . . .
C(1) N(1) C(5) C(6) -177.5(2) . . .
C(5) N(1) C(1) C(2) -2.4(4) . . .
N(1) C(1) C(2) C(3) -0.3(5) . . .
C(1) C(2) C(3) C(4) 2.4(5) . . .
C(2) C(3) C(4) C(5) -1.9(5) . . .
C(3) C(4) C(5) N(1) -0.7(5) . . .
C(3) C(4) C(5) C(6) 179.6(3) . . .
N(1) C(5) C(6) C(7) 174.3(2) . . .
N(1) C(5) C(6) C(11) -4.6(4) . . .
C(4) C(5) C(6) C(7) -6.0(5) . . .
C(4) C(5) C(6) C(11) 175.1(3) . . .
C(5) C(6) C(7) C(8) 179.9(2) . . .
C(5) C(6) C(11) Ru(1) -6.2(3) . . .
C(5) C(6) C(11) C(10) 175.6(2) . . .
C(7) C(6) C(11) Ru(1) 175.0(2) . . .
C(7) C(6) C(11) C(10) -3.3(4) . . .
C(11) C(6) C(7) C(8) -1.3(5) . . .
C(6) C(7) C(8) C(9) 3.0(5) . . .
C(7) C(8) C(9) C(10) -0.0(4) . . .
C(8) C(9) C(10) C(11) -4.6(4) . . .
C(8) C(9) C(10) C(13) 174.0(3) . . .
C(9) C(10) C(11) Ru(1) -171.8(2) . . .
C(9) C(10) C(11) C(6) 6.0(4) . . .
C(9) C(10) C(13) C(12) 149.2(3) . . .
C(9) C(10) C(13) C(14) -29.8(4) . . .
C(11) C(10) C(13) C(12) -32.3(4) . . .
C(11) C(10) C(13) C(14) 148.7(3) . . .
C(13) C(10) C(11) Ru(1) 9.7(4) . . .
C(13) C(10) C(11) C(6) -172.5(2) . . .
S(1) C(12) C(13) C(10) 8.9(4) . . .
S(1) C(12) C(13) C(14) -172.1(2) . . .
S(1) C(12) C(17) C(16) 173.9(2) . . .
C(13) C(12) C(17) C(16) -3.9(5) . . .
C(17) C(12) C(13) C(10) -173.6(3) . . .
C(17) C(12) C(13) C(14) 5.4(4) . . .
C(10) C(13) C(14) C(15) 176.1(3) . . .
C(12) C(13) C(14) C(15) -2.9(4) . . .
C(13) C(14) C(15) C(16) -1.2(5) . . .
C(14) C(15) C(16) C(17) 2.9(5) . . .
C(15) C(16) C(17) C(12) -0.4(5) . . .
