#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/88/4068802.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_4068802
loop_
_publ_author_name
'Tanabe, Yoshiaki'
'Kanao, Keiichiro'
'Miyake, Yoshihiro'
'Nishibayashi, Yoshiaki'
_publ_section_title
;
 Remarkable Effect of Halogens on Catalytic Activities of Thiolato-Bridged
 Diruthenium Complexes in Propargylic Substitution Reactions
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              1138
_journal_paper_doi               10.1021/om8011079
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C33 H42 Br2 Cl2 Ru2 S2 '
_chemical_formula_sum            'C33 H42 Br2 Cl2 Ru2 S2'
_chemical_formula_weight         935.67
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   15.9650(5)
_cell_length_b                   13.2040(3)
_cell_length_c                   17.0513(4)
_cell_measurement_reflns_used    30499
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      1.8
_cell_volume                     3594.45(16)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SHELXS97
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.129
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            32267
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.45
_exptl_absorpt_coefficient_mu    3.357
_exptl_absorpt_correction_T_max  0.845
_exptl_absorpt_correction_T_min  0.407
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1856.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.19
_refine_diff_density_min         -3.27
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     252
_refine_ls_number_reflns         4221
_refine_ls_R_factor_gt           0.0523
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0008Fo² + 0.4130σ(Fo²)]/(4Fo²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1433
_reflns_number_gt                1551
_reflns_number_total             4225
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            om8011079_si_001.cif
_cod_data_source_block           '_2c.Br.CH2Cl2'
_cod_original_formula_sum        'C33 H42 Br2 Cl2 Ru2 S2 '
_cod_database_code               4068802
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2+Z
3 +X,1/2-Y,+Z
4 1/2-X,-Y,1/2+Z
5 -X,-Y,-Z
6 1/2+X,1/2-Y,1/2-Z
7 -X,1/2+Y,-Z
8 1/2+X,+Y,1/2-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
Ru(1) Ru 0.27752(4) 0.14805(4) 0.79145(3) 0.03357(15) Uani 1.00 1 d .
Br(1) Br 0.27618(9) 0.2500 0.65583(6) 0.0433(3) Uani 1.00 2 d S
Br(2) Br 0.46577(16) 0.2500 0.25127(9) 0.1047(6) Uani 1.00 2 d S
Cl(1) Cl 0.2755(3) 0.2500 0.4160(3) 0.1149(19) Uani 1.00 2 d S
Cl(2) Cl 0.1576(5) 0.2500 0.2773(3) 0.176(2) Uani 1.00 2 d S
S(1) S 0.1600(2) 0.2500 0.80348(15) 0.0381(8) Uani 1.00 2 d S
S(2) S 0.39579(19) 0.2500 0.80166(15) 0.0347(8) Uani 1.00 2 d S
C(1) C 0.2316(6) 0.0069(6) 0.7469(4) 0.047(2) Uani 1.00 1 d .
C(2) C 0.2049(5) 0.0120(6) 0.8271(5) 0.042(2) Uani 1.00 1 d .
C(3) C 0.2807(7) 0.0201(5) 0.8746(4) 0.048(2) Uani 1.00 1 d .
C(4) C 0.3514(6) 0.0132(5) 0.8236(5) 0.046(2) Uani 1.00 1 d .
C(5) C 0.3212(6) 0.0052(6) 0.7458(4) 0.043(2) Uani 1.00 1 d .
C(6) C 0.1782(6) -0.0078(7) 0.6777(4) 0.060(3) Uani 1.00 1 d .
C(7) C 0.1168(6) 0.0047(6) 0.8571(4) 0.065(3) Uani 1.00 1 d .
C(8) C 0.2848(6) 0.0163(6) 0.9633(4) 0.066(2) Uani 1.00 1 d .
C(9) C 0.4390(6) 0.0043(6) 0.8483(5) 0.071(3) Uani 1.00 1 d .
C(10) C 0.3751(5) -0.0075(6) 0.6741(4) 0.060(3) Uani 1.00 1 d .
C(11) C 0.1107(7) 0.2500 0.8966(6) 0.033(3) Uani 1.00 2 d S
C(12) C 0.0264(8) 0.250000(10) 0.8971(6) 0.053(4) Uani 1.00 2 d S
C(13) C -0.0131(11) 0.250000(10) 0.9711(8) 0.085(6) Uani 1.00 2 d S
C(14) C 0.0262(9) 0.250000(10) 1.0371(7) 0.055(4) Uani 1.00 2 d S
C(15) C 0.1100(9) 0.250000(10) 1.0377(6) 0.055(4) Uani 1.00 2 d S
C(16) C 0.1554(8) 0.250000(10) 0.9674(5) 0.045(3) Uani 1.00 2 d S
C(17) C 0.4457(9) 0.2500 0.8945(6) 0.043(3) Uani 1.00 2 d S
C(18) C 0.3994(8) 0.250000(10) 0.9662(5) 0.045(3) Uani 1.00 2 d S
C(19) C 0.4498(10) 0.250000(10) 1.0367(7) 0.061(4) Uani 1.00 2 d S
C(20) C 0.5346(9) 0.250000(10) 1.0350(6) 0.052(4) Uani 1.00 2 d S
C(21) C 0.5764(7) 0.250000(10) 0.9680(6) 0.043(3) Uani 1.00 2 d S
C(22) C 0.5341(8) 0.250000(10) 0.8925(6) 0.053(4) Uani 1.00 2 d S
C(23) C 0.2783(12) 0.250000(10) 0.3081(17) 0.175(11) Uani 1.00 2 d S
H(1) H 0.1210 -0.0055 0.6931 0.072 Uiso 1.00 1 c R
H(2) H 0.1901 -0.0717 0.6547 0.072 Uiso 1.00 1 c R
H(3) H 0.1889 0.0443 0.6407 0.072 Uiso 1.00 1 c R
H(4) H 0.1169 0.0101 0.9126 0.078 Uiso 1.00 1 c R
H(5) H 0.0934 -0.0586 0.8422 0.078 Uiso 1.00 1 c R
H(6) H 0.0842 0.0580 0.8354 0.078 Uiso 1.00 1 c R
H(7) H 0.3417 0.0160 0.9796 0.079 Uiso 1.00 1 c R
H(8) H 0.2580 -0.0435 0.9815 0.079 Uiso 1.00 1 c R
H(9) H 0.2573 0.0739 0.9846 0.079 Uiso 1.00 1 c R
H(10) H 0.4736 -0.0048 0.8036 0.086 Uiso 1.00 1 c R
H(11) H 0.4449 -0.0521 0.8824 0.086 Uiso 1.00 1 c R
H(12) H 0.4553 0.0643 0.8751 0.086 Uiso 1.00 1 c R
H(13) H 0.3404 -0.0159 0.6293 0.072 Uiso 1.00 1 c R
H(14) H 0.4098 -0.0654 0.6802 0.072 Uiso 1.00 1 c R
H(15) H 0.4092 0.0509 0.6675 0.072 Uiso 1.00 1 c R
H(16) H -0.0050 0.2500 0.8498 0.064 Uiso 1.00 2 c R
H(17) H -0.0726 0.2500 0.9724 0.102 Uiso 1.00 2 c R
H(18) H -0.0041 0.2500 1.0851 0.066 Uiso 1.00 2 c R
H(19) H 0.1391 0.2500 1.0863 0.066 Uiso 1.00 2 c R
H(20) H 0.2149 0.2500 0.9676 0.054 Uiso 1.00 2 c R
H(21) H 0.3399 0.2500 0.9674 0.054 Uiso 1.00 2 c R
H(22) H 0.4223 0.2500 1.0861 0.073 Uiso 1.00 2 c R
H(23) H 0.5648 0.2500 1.0830 0.062 Uiso 1.00 2 c R
H(24) H 0.6359 0.2500 0.9693 0.051 Uiso 1.00 2 c R
H(25) H 0.5643 0.2500 0.8445 0.064 Uiso 1.00 2 c R
H(26) H 0.3059 0.1913 0.2889 0.210 Uiso 0.50 1 c R
H(27) H 0.3059 0.3087 0.2889 0.210 Uiso 0.50 1 c R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 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)
;
S S 0.125 0.123
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.148 0.159
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Br Br -0.290 2.459
;
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)
;
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
Ru(1) Ru(1) Br(1) 59.797(19) yes 3_555 .
Ru(1) Ru(1) S(1) 54.51(5) yes 3_555 .
Ru(1) Ru(1) S(2) 54.63(4) yes 3_555 .
Ru(1) Ru(1) C(1) 150.4(2) yes 3_555 .
Ru(1) Ru(1) C(2) 143.9(2) yes 3_555 .
Ru(1) Ru(1) C(3) 139.97(19) yes 3_555 .
Ru(1) Ru(1) C(4) 143.8(2) yes 3_555 .
Ru(1) Ru(1) C(5) 151.0(2) yes 3_555 .
Br(1) Ru(1) S(1) 77.17(6) yes . .
Br(1) Ru(1) S(2) 77.29(6) yes . .
Br(1) Ru(1) C(1) 97.4(2) yes . .
Br(1) Ru(1) C(2) 129.7(2) yes . .
Br(1) Ru(1) C(3) 160.20(19) yes . .
Br(1) Ru(1) C(4) 128.7(2) yes . .
Br(1) Ru(1) C(5) 97.5(2) yes . .
S(1) Ru(1) S(2) 108.33(6) yes . .
S(1) Ru(1) C(1) 105.0(2) yes . .
S(1) Ru(1) C(2) 91.3(2) yes . .
S(1) Ru(1) C(3) 114.0(2) yes . .
S(1) Ru(1) C(4) 151.6(2) yes . .
S(1) Ru(1) C(5) 143.3(2) yes . .
S(2) Ru(1) C(1) 143.9(2) yes . .
S(2) Ru(1) C(2) 150.6(2) yes . .
S(2) Ru(1) C(3) 112.1(2) yes . .
S(2) Ru(1) C(4) 90.8(2) yes . .
S(2) Ru(1) C(5) 105.7(2) yes . .
C(1) Ru(1) C(2) 38.3(3) yes . .
C(1) Ru(1) C(3) 64.5(3) yes . .
C(1) Ru(1) C(4) 64.5(3) yes . .
C(1) Ru(1) C(5) 38.9(3) yes . .
C(2) Ru(1) C(3) 38.5(3) yes . .
C(2) Ru(1) C(4) 63.8(3) yes . .
C(2) Ru(1) C(5) 63.9(3) yes . .
C(3) Ru(1) C(4) 37.8(3) yes . .
C(3) Ru(1) C(5) 63.6(3) yes . .
C(4) Ru(1) C(5) 37.9(3) yes . .
Ru(1) Br(1) Ru(1) 60.41(2) yes . 3_555
Ru(1) S(1) Ru(1) 70.98(9) yes . 3_555
Ru(1) S(1) C(11) 116.0(2) yes . .
Ru(1) S(1) C(11) 116.0(2) yes 3_555 .
Ru(1) S(2) Ru(1) 70.74(8) yes . 3_555
Ru(1) S(2) C(17) 115.6(3) yes . .
Ru(1) S(2) C(17) 115.6(3) yes 3_555 .
Ru(1) C(1) C(2) 73.9(4) yes . .
Ru(1) C(1) C(5) 71.1(4) yes . .
Ru(1) C(1) C(6) 126.8(6) yes . .
C(2) C(1) C(5) 108.1(7) yes . .
C(2) C(1) C(6) 126.8(8) yes . .
C(5) C(1) C(6) 124.7(7) yes . .
Ru(1) C(2) C(1) 67.8(4) yes . .
Ru(1) C(2) C(3) 70.1(4) yes . .
Ru(1) C(2) C(7) 129.4(5) yes . .
C(1) C(2) C(3) 106.6(7) yes . .
C(1) C(2) C(7) 126.9(8) yes . .
C(3) C(2) C(7) 126.4(7) yes . .
Ru(1) C(3) C(2) 71.4(4) yes . .
Ru(1) C(3) C(4) 71.1(4) yes . .
Ru(1) C(3) C(8) 132.0(5) yes . .
C(2) C(3) C(4) 108.2(6) yes . .
C(2) C(3) C(8) 126.0(8) yes . .
C(4) C(3) C(8) 124.9(9) yes . .
Ru(1) C(4) C(3) 71.1(4) yes . .
Ru(1) C(4) C(5) 69.2(4) yes . .
Ru(1) C(4) C(9) 130.3(6) yes . .
C(3) C(4) C(5) 107.8(8) yes . .
C(3) C(4) C(9) 125.8(7) yes . .
C(5) C(4) C(9) 126.1(8) yes . .
Ru(1) C(5) C(1) 70.0(4) yes . .
Ru(1) C(5) C(4) 72.9(4) yes . .
Ru(1) C(5) C(10) 125.1(5) yes . .
C(1) C(5) C(4) 109.1(7) yes . .
C(1) C(5) C(10) 125.7(7) yes . .
C(4) C(5) C(10) 125.1(8) yes . .
S(1) C(11) C(12) 116.7(8) yes . .
S(1) C(11) C(16) 123.0(9) yes . .
C(12) C(11) C(16) 120.3(10) yes . .
C(11) C(12) C(13) 116.9(11) yes . .
C(12) C(13) C(14) 124.3(16) yes . .
C(13) C(14) C(15) 119.6(13) yes . .
C(14) C(15) C(16) 120.7(11) yes . .
C(11) C(16) C(15) 118.2(12) yes . .
S(2) C(17) C(18) 122.1(10) yes . .
S(2) C(17) C(22) 115.3(8) yes . .
C(18) C(17) C(22) 122.5(10) yes . .
C(17) C(18) C(19) 115.1(11) yes . .
C(18) C(19) C(20) 122.5(11) yes . .
C(19) C(20) C(21) 121.5(11) yes . .
C(20) C(21) C(22) 122.0(11) yes . .
C(17) C(22) C(21) 116.3(10) yes . .
Cl(1) C(23) Cl(2) 103.8(11) yes . .
C(1) C(6) H(1) 109.5 no . .
C(1) C(6) H(2) 109.5 no . .
C(1) C(6) H(3) 109.5 no . .
H(1) C(6) H(2) 109.5 no . .
H(1) C(6) H(3) 109.5 no . .
H(2) C(6) H(3) 109.5 no . .
C(2) C(7) H(4) 109.5 no . .
C(2) C(7) H(5) 109.5 no . .
C(2) C(7) H(6) 109.5 no . .
H(4) C(7) H(5) 109.5 no . .
H(4) C(7) H(6) 109.5 no . .
H(5) C(7) H(6) 109.5 no . .
C(3) C(8) H(7) 109.5 no . .
C(3) C(8) H(8) 109.5 no . .
C(3) C(8) H(9) 109.5 no . .
H(7) C(8) H(8) 109.5 no . .
H(7) C(8) H(9) 109.5 no . .
H(8) C(8) H(9) 109.5 no . .
C(4) C(9) H(10) 109.5 no . .
C(4) C(9) H(11) 109.5 no . .
C(4) C(9) H(12) 109.5 no . .
H(10) C(9) H(11) 109.5 no . .
H(10) C(9) H(12) 109.5 no . .
H(11) C(9) H(12) 109.5 no . .
C(5) C(10) H(13) 109.5 no . .
C(5) C(10) H(14) 109.5 no . .
C(5) C(10) H(15) 109.5 no . .
H(13) C(10) H(14) 109.5 no . .
H(13) C(10) H(15) 109.5 no . .
H(14) C(10) H(15) 109.5 no . .
C(11) C(12) H(16) 121.6 no . .
C(13) C(12) H(16) 121.6 no . .
C(12) C(13) H(17) 117.9 no . .
C(14) C(13) H(17) 117.9 no . .
C(13) C(14) H(18) 120.2 no . .
C(15) C(14) H(18) 120.2 no . .
C(14) C(15) H(19) 119.6 no . .
C(16) C(15) H(19) 119.6 no . .
C(11) C(16) H(20) 120.9 no . .
C(15) C(16) H(20) 120.9 no . .
C(17) C(18) H(21) 122.4 no . .
C(19) C(18) H(21) 122.5 no . .
C(18) C(19) H(22) 118.7 no . .
C(20) C(19) H(22) 118.7 no . .
C(19) C(20) H(23) 119.2 no . .
C(21) C(20) H(23) 119.2 no . .
C(20) C(21) H(24) 119.0 no . .
C(22) C(21) H(24) 119.0 no . .
C(17) C(22) H(25) 121.8 no . .
C(21) C(22) H(25) 121.8 no . .
Cl(1) C(23) H(26) 110.9 no . .
Cl(1) C(23) H(26) 110.9 no . 3_555
Cl(1) C(23) H(27) 110.9 no . .
Cl(1) C(23) H(27) 110.9 no . 3_555
Cl(2) C(23) H(26) 110.9 no . .
Cl(2) C(23) H(26) 110.9 no . 3_555
Cl(2) C(23) H(27) 110.9 no . .
Cl(2) C(23) H(27) 110.9 no . 3_555
H(26) C(23) H(26) 109.5 no . 3_555
H(26) C(23) H(27) 109.5 no . .
H(26) C(23) H(27) 0.0 no . 3_555
H(26) C(23) H(27) 0.0 no 3_555 .
H(26) C(23) H(27) 109.5 no 3_555 3_555
H(27) C(23) H(27) 109.5 no . 3_555
C(23) H(26) H(27) 144.7 no . 3_555
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) Ru(1) 2.6923(7) yes 3_555
Ru(1) Br(1) 2.6759(10) yes .
Ru(1) S(1) 2.319(2) yes .
Ru(1) S(2) 2.325(2) yes .
Ru(1) C(1) 2.142(8) yes .
Ru(1) C(2) 2.223(8) yes .
Ru(1) C(3) 2.206(7) yes .
Ru(1) C(4) 2.205(8) yes .
Ru(1) C(5) 2.157(8) yes .
Cl(1) C(23) 1.84(2) yes .
Cl(2) C(23) 2.00(2) yes .
S(1) C(11) 1.773(10) yes .
S(2) C(17) 1.772(11) yes .
C(1) C(2) 1.435(11) yes .
C(1) C(5) 1.431(14) yes .
C(1) C(6) 1.468(12) yes .
C(2) C(3) 1.460(13) yes .
C(2) C(7) 1.500(12) yes .
C(3) C(4) 1.429(13) yes .
C(3) C(8) 1.515(10) yes .
C(4) C(5) 1.415(12) yes .
C(4) C(9) 1.466(14) yes .
C(5) C(10) 1.505(12) yes .
C(11) C(12) 1.345(17) yes .
C(11) C(16) 1.402(15) yes .
C(12) C(13) 1.412(18) yes .
C(13) C(14) 1.29(2) yes .
C(14) C(15) 1.34(2) yes .
C(15) C(16) 1.401(16) yes .
C(17) C(18) 1.428(16) yes .
C(17) C(22) 1.41(2) yes .
C(18) C(19) 1.447(17) yes .
C(19) C(20) 1.35(2) yes .
C(20) C(21) 1.323(16) yes .
C(21) C(22) 1.454(16) yes .
C(6) H(1) 0.950 no .
C(6) H(2) 0.950 no .
C(6) H(3) 0.950 no .
C(7) H(4) 0.950 no .
C(7) H(5) 0.950 no .
C(7) H(6) 0.950 no .
C(8) H(7) 0.950 no .
C(8) H(8) 0.950 no .
C(8) H(9) 0.950 no .
C(9) H(10) 0.950 no .
C(9) H(11) 0.950 no .
C(9) H(12) 0.950 no .
C(10) H(13) 0.950 no .
C(10) H(14) 0.950 no .
C(10) H(15) 0.950 no .
C(12) H(16) 0.950 no .
C(13) H(17) 0.950 no .
C(14) H(18) 0.950 no .
C(15) H(19) 0.950 no .
C(16) H(20) 0.950 no .
C(18) H(21) 0.950 no .
C(19) H(22) 0.950 no .
C(20) H(23) 0.950 no .
C(21) H(24) 0.950 no .
C(22) H(25) 0.950 no .
C(23) H(26) 0.950 no .
C(23) H(26) 0.950 no 3_555
C(23) H(27) 0.950 no .
C(23) H(27) 0.950 no 3_555
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
Br(1) Ru(1) Ru(1) C(1) 43.4(5) . 3_555 3_555
Br(1) Ru(1) Ru(1) C(2) 117.1(3) . 3_555 3_555
Br(1) Ru(1) Ru(1) C(3) -178.5(4) . 3_555 3_555
Br(1) Ru(1) Ru(1) C(4) -115.5(3) . 3_555 3_555
Br(1) Ru(1) Ru(1) C(5) -42.4(5) . 3_555 3_555
Br(1) Ru(1) Ru(1) S(1) 95.71(8) . 3_555 .
Br(1) Ru(1) Ru(1) S(2) -95.80(8) . 3_555 .
Ru(1) Ru(1) S(1) C(11) -110.4(2) 3_555 . .
S(1) Ru(1) Ru(1) C(1) -52.3(5) . 3_555 3_555
S(1) Ru(1) Ru(1) C(2) 21.4(3) . 3_555 3_555
S(1) Ru(1) Ru(1) C(3) 85.8(4) . 3_555 3_555
S(1) Ru(1) Ru(1) C(4) 148.8(4) . 3_555 3_555
S(1) Ru(1) Ru(1) C(5) -138.1(5) . 3_555 3_555
S(1) Ru(1) Ru(1) Br(1) -95.71(8) . 3_555 .
S(1) Ru(1) Ru(1) S(2) 168.49(11) . 3_555 .
Ru(1) Ru(1) S(2) C(17) 109.9(3) 3_555 . .
S(2) Ru(1) Ru(1) C(1) 139.2(5) . 3_555 3_555
S(2) Ru(1) Ru(1) C(2) -147.1(3) . 3_555 3_555
S(2) Ru(1) Ru(1) C(3) -82.7(4) . 3_555 3_555
S(2) Ru(1) Ru(1) C(4) -19.7(4) . 3_555 3_555
S(2) Ru(1) Ru(1) C(5) 53.4(5) . 3_555 3_555
S(2) Ru(1) Ru(1) Br(1) 95.80(8) . 3_555 .
S(2) Ru(1) Ru(1) S(1) -168.49(11) . 3_555 .
Ru(1) Ru(1) C(1) C(2) -114.3(5) 3_555 . .
Ru(1) Ru(1) C(1) C(5) 129.7(5) 3_555 . .
Ru(1) Ru(1) C(1) C(6) 10.0(12) 3_555 . .
C(1) Ru(1) Ru(1) C(2) 73.7(6) . 3_555 3_555
C(1) Ru(1) Ru(1) C(3) 138.1(6) . 3_555 3_555
C(1) Ru(1) Ru(1) C(4) -158.9(6) . 3_555 3_555
C(1) Ru(1) Ru(1) C(5) -85.8(7) . 3_555 3_555
C(1) Ru(1) Ru(1) Br(1) -43.4(5) . 3_555 .
C(1) Ru(1) Ru(1) S(1) 52.3(5) . 3_555 .
C(1) Ru(1) Ru(1) S(2) -139.2(5) . 3_555 .
Ru(1) Ru(1) C(2) C(1) 130.2(4) 3_555 . .
Ru(1) Ru(1) C(2) C(3) -111.3(4) 3_555 . .
Ru(1) Ru(1) C(2) C(7) 10.0(9) 3_555 . .
C(2) Ru(1) Ru(1) C(1) -73.7(6) . 3_555 3_555
C(2) Ru(1) Ru(1) C(3) 64.4(5) . 3_555 3_555
C(2) Ru(1) Ru(1) C(4) 127.4(5) . 3_555 3_555
C(2) Ru(1) Ru(1) C(5) -159.5(6) . 3_555 3_555
C(2) Ru(1) Ru(1) Br(1) -117.1(3) . 3_555 .
C(2) Ru(1) Ru(1) S(1) -21.4(3) . 3_555 .
C(2) Ru(1) Ru(1) S(2) 147.1(3) . 3_555 .
Ru(1) Ru(1) C(3) C(2) 121.5(4) 3_555 . .
Ru(1) Ru(1) C(3) C(4) -120.9(4) 3_555 . .
Ru(1) Ru(1) C(3) C(8) -0.6(5) 3_555 . .
C(3) Ru(1) Ru(1) C(1) -138.1(6) . 3_555 3_555
C(3) Ru(1) Ru(1) C(2) -64.4(5) . 3_555 3_555
C(3) Ru(1) Ru(1) C(4) 63.1(6) . 3_555 3_555
C(3) Ru(1) Ru(1) C(5) 136.1(6) . 3_555 3_555
C(3) Ru(1) Ru(1) Br(1) 178.5(4) . 3_555 .
C(3) Ru(1) Ru(1) S(1) -85.8(4) . 3_555 .
C(3) Ru(1) Ru(1) S(2) 82.7(4) . 3_555 .
Ru(1) Ru(1) C(4) C(3) 110.7(5) 3_555 . .
Ru(1) Ru(1) C(4) C(5) -130.9(4) 3_555 . .
Ru(1) Ru(1) C(4) C(9) -10.7(10) 3_555 . .
C(4) Ru(1) Ru(1) C(1) 158.9(6) . 3_555 3_555
C(4) Ru(1) Ru(1) C(2) -127.4(5) . 3_555 3_555
C(4) Ru(1) Ru(1) C(3) -63.1(6) . 3_555 3_555
C(4) Ru(1) Ru(1) C(5) 73.1(6) . 3_555 3_555
C(4) Ru(1) Ru(1) Br(1) 115.5(3) . 3_555 .
C(4) Ru(1) Ru(1) S(1) -148.8(4) . 3_555 .
C(4) Ru(1) Ru(1) S(2) 19.7(4) . 3_555 .
Ru(1) Ru(1) C(5) C(1) -128.4(5) 3_555 . .
Ru(1) Ru(1) C(5) C(4) 113.1(5) 3_555 . .
Ru(1) Ru(1) C(5) C(10) -8.2(11) 3_555 . .
C(5) Ru(1) Ru(1) C(1) 85.8(7) . 3_555 3_555
C(5) Ru(1) Ru(1) C(2) 159.5(6) . 3_555 3_555
C(5) Ru(1) Ru(1) C(3) -136.1(6) . 3_555 3_555
C(5) Ru(1) Ru(1) C(4) -73.1(6) . 3_555 3_555
C(5) Ru(1) Ru(1) Br(1) 42.4(5) . 3_555 .
C(5) Ru(1) Ru(1) S(1) 138.1(5) . 3_555 .
C(5) Ru(1) Ru(1) S(2) -53.4(5) . 3_555 .
Br(1) Ru(1) S(1) Ru(1) -61.88(4) . . 3_555
Br(1) Ru(1) S(1) C(11) -172.3(2) . . .
S(1) Ru(1) Br(1) Ru(1) 56.19(5) . . 3_555
Br(1) Ru(1) S(2) Ru(1) 61.81(4) . . 3_555
Br(1) Ru(1) S(2) C(17) 171.7(3) . . .
S(2) Ru(1) Br(1) Ru(1) -56.27(5) . . 3_555
Br(1) Ru(1) C(1) C(2) -151.1(4) . . .
Br(1) Ru(1) C(1) C(5) 92.9(4) . . .
Br(1) Ru(1) C(1) C(6) -26.8(8) . . .
C(1) Ru(1) Br(1) Ru(1) 160.0(2) . . 3_555
Br(1) Ru(1) C(2) C(1) 38.6(6) . . .
Br(1) Ru(1) C(2) C(3) 157.0(3) . . .
Br(1) Ru(1) C(2) C(7) -81.7(7) . . .
C(2) Ru(1) Br(1) Ru(1) 137.1(2) . . 3_555
Br(1) Ru(1) C(3) C(2) -62.4(10) . . .
Br(1) Ru(1) C(3) C(4) 55.3(11) . . .
Br(1) Ru(1) C(3) C(8) 175.6(5) . . .
C(3) Ru(1) Br(1) Ru(1) -177.2(8) . . 3_555
Br(1) Ru(1) C(4) C(3) -159.1(3) . . .
Br(1) Ru(1) C(4) C(5) -40.7(6) . . .
Br(1) Ru(1) C(4) C(9) 79.6(8) . . .
C(4) Ru(1) Br(1) Ru(1) -137.0(3) . . 3_555
Br(1) Ru(1) C(5) C(1) -92.4(4) . . .
Br(1) Ru(1) C(5) C(4) 149.1(4) . . .
Br(1) Ru(1) C(5) C(10) 27.8(7) . . .
C(5) Ru(1) Br(1) Ru(1) -160.8(2) . . 3_555
S(1) Ru(1) S(2) Ru(1) -9.85(9) . . 3_555
S(1) Ru(1) S(2) C(17) 100.0(3) . . .
S(2) Ru(1) S(1) Ru(1) 9.87(9) . . 3_555
S(2) Ru(1) S(1) C(11) -100.5(2) . . .
S(1) Ru(1) C(1) C(2) -72.4(5) . . .
S(1) Ru(1) C(1) C(5) 171.5(4) . . .
S(1) Ru(1) C(1) C(6) 51.8(8) . . .
C(1) Ru(1) S(1) Ru(1) -156.2(2) . . 3_555
C(1) Ru(1) S(1) C(11) 93.5(3) . . .
S(1) Ru(1) C(2) C(1) 112.9(5) . . .
S(1) Ru(1) C(2) C(3) -128.6(4) . . .
S(1) Ru(1) C(2) C(7) -7.3(7) . . .
C(2) Ru(1) S(1) Ru(1) 167.6(2) . . 3_555
C(2) Ru(1) S(1) C(11) 57.2(3) . . .
S(1) Ru(1) C(3) C(2) 58.8(4) . . .
S(1) Ru(1) C(3) C(4) 176.4(4) . . .
S(1) Ru(1) C(3) C(8) -63.3(10) . . .
C(3) Ru(1) S(1) Ru(1) 135.4(2) . . 3_555
C(3) Ru(1) S(1) C(11) 25.0(3) . . .
S(1) Ru(1) C(4) C(3) -6.9(8) . . .
S(1) Ru(1) C(4) C(5) 111.5(5) . . .
S(1) Ru(1) C(4) C(9) -128.2(7) . . .
C(4) Ru(1) S(1) Ru(1) 140.0(4) . . 3_555
C(4) Ru(1) S(1) C(11) 29.7(5) . . .
S(1) Ru(1) C(5) C(1) -13.8(6) . . .
S(1) Ru(1) C(5) C(4) -132.3(4) . . .
S(1) Ru(1) C(5) C(10) 106.4(7) . . .
C(5) Ru(1) S(1) Ru(1) -147.2(3) . . 3_555
C(5) Ru(1) S(1) C(11) 102.4(4) . . .
S(2) Ru(1) C(1) C(2) 130.4(4) . . .
S(2) Ru(1) C(1) C(5) 14.4(6) . . .
S(2) Ru(1) C(1) C(6) -105.3(8) . . .
C(1) Ru(1) S(2) Ru(1) 146.8(3) . . 3_555
C(1) Ru(1) S(2) C(17) -103.3(5) . . .
S(2) Ru(1) C(2) C(1) -114.2(5) . . .
S(2) Ru(1) C(2) C(3) 4.3(7) . . .
S(2) Ru(1) C(2) C(7) 125.5(6) . . .
C(2) Ru(1) S(2) Ru(1) -139.3(4) . . 3_555
C(2) Ru(1) S(2) C(17) -29.5(5) . . .
S(2) Ru(1) C(3) C(2) -177.7(4) . . .
S(2) Ru(1) C(3) C(4) -60.1(4) . . .
S(2) Ru(1) C(3) C(8) 60.2(10) . . .
C(3) Ru(1) S(2) Ru(1) -136.5(2) . . 3_555
C(3) Ru(1) S(2) C(17) -26.6(4) . . .
S(2) Ru(1) C(4) C(3) 126.6(4) . . .
S(2) Ru(1) C(4) C(5) -115.0(5) . . .
S(2) Ru(1) C(4) C(9) 5.3(7) . . .
C(4) Ru(1) S(2) Ru(1) -168.6(2) . . 3_555
C(4) Ru(1) S(2) C(17) -58.7(4) . . .
S(2) Ru(1) C(5) C(1) -171.3(4) . . .
S(2) Ru(1) C(5) C(4) 70.3(5) . . .
S(2) Ru(1) C(5) C(10) -51.0(7) . . .
C(5) Ru(1) S(2) Ru(1) 156.2(2) . . 3_555
C(5) Ru(1) S(2) C(17) -94.0(3) . . .
C(1) Ru(1) C(2) C(3) 118.5(7) . . .
C(1) Ru(1) C(2) C(7) -120.3(9) . . .
C(2) Ru(1) C(1) C(5) -116.1(7) . . .
C(2) Ru(1) C(1) C(6) 124.3(11) . . .
C(1) Ru(1) C(3) C(2) -37.1(5) . . .
C(1) Ru(1) C(3) C(4) 80.5(5) . . .
C(1) Ru(1) C(3) C(8) -159.2(11) . . .
C(3) Ru(1) C(1) C(2) 37.3(5) . . .
C(3) Ru(1) C(1) C(5) -78.8(5) . . .
C(3) Ru(1) C(1) C(6) 161.6(9) . . .
C(1) Ru(1) C(4) C(3) -80.7(5) . . .
C(1) Ru(1) C(4) C(5) 37.7(5) . . .
C(1) Ru(1) C(4) C(9) 158.0(9) . . .
C(4) Ru(1) C(1) C(2) 79.4(5) . . .
C(4) Ru(1) C(1) C(5) -36.7(4) . . .
C(4) Ru(1) C(1) C(6) -156.4(9) . . .
C(1) Ru(1) C(5) C(4) -118.5(7) . . .
C(1) Ru(1) C(5) C(10) 120.2(9) . . .
C(5) Ru(1) C(1) C(2) 116.1(7) . . .
C(5) Ru(1) C(1) C(6) -119.7(9) . . .
C(2) Ru(1) C(3) C(4) 117.7(6) . . .
C(2) Ru(1) C(3) C(8) -122.1(12) . . .
C(3) Ru(1) C(2) C(1) -118.5(7) . . .
C(3) Ru(1) C(2) C(7) 121.3(9) . . .
C(2) Ru(1) C(4) C(3) -37.9(4) . . .
C(2) Ru(1) C(4) C(5) 80.5(5) . . .
C(2) Ru(1) C(4) C(9) -159.2(9) . . .
C(4) Ru(1) C(2) C(1) -81.2(5) . . .
C(4) Ru(1) C(2) C(3) 37.2(4) . . .
C(4) Ru(1) C(2) C(7) 158.5(8) . . .
C(2) Ru(1) C(5) C(1) 38.3(4) . . .
C(2) Ru(1) C(5) C(4) -80.1(5) . . .
C(2) Ru(1) C(5) C(10) 158.6(8) . . .
C(5) Ru(1) C(2) C(1) -38.9(5) . . .
C(5) Ru(1) C(2) C(3) 79.6(5) . . .
C(5) Ru(1) C(2) C(7) -159.2(8) . . .
C(3) Ru(1) C(4) C(5) 118.4(7) . . .
C(3) Ru(1) C(4) C(9) -121.3(10) . . .
C(4) Ru(1) C(3) C(2) -117.7(6) . . .
C(4) Ru(1) C(3) C(8) 120.3(12) . . .
C(3) Ru(1) C(5) C(1) 81.5(5) . . .
C(3) Ru(1) C(5) C(4) -37.0(5) . . .
C(3) Ru(1) C(5) C(10) -158.3(8) . . .
C(5) Ru(1) C(3) C(2) -80.6(5) . . .
C(5) Ru(1) C(3) C(4) 37.1(5) . . .
C(5) Ru(1) C(3) C(8) 157.3(11) . . .
C(4) Ru(1) C(5) C(1) 118.5(7) . . .
C(4) Ru(1) C(5) C(10) -121.3(10) . . .
C(5) Ru(1) C(4) C(3) -118.4(7) . . .
C(5) Ru(1) C(4) C(9) 120.3(10) . . .
Ru(1) S(1) C(11) C(12) -139.75(14) . . .
Ru(1) S(1) C(11) C(16) 40.25(14) . . .
Ru(1) S(1) C(11) C(12) 139.75(14) 3_555 . .
Ru(1) S(1) C(11) C(16) -40.25(14) 3_555 . .
Ru(1) S(2) C(17) C(18) -39.93(16) . . .
Ru(1) S(2) C(17) C(22) 140.07(16) . . .
Ru(1) S(2) C(17) C(18) 39.93(16) 3_555 . .
Ru(1) S(2) C(17) C(22) -140.07(16) 3_555 . .
Ru(1) C(1) C(2) C(3) -59.6(5) . . .
Ru(1) C(1) C(2) C(7) 123.4(8) . . .
Ru(1) C(1) C(5) C(4) 62.8(5) . . .
Ru(1) C(1) C(5) C(10) -119.5(8) . . .
C(2) C(1) C(5) Ru(1) -65.2(5) . . .
C(2) C(1) C(5) C(4) -2.4(9) . . .
C(2) C(1) C(5) C(10) 175.3(7) . . .
C(5) C(1) C(2) Ru(1) 63.4(5) . . .
C(5) C(1) C(2) C(3) 3.7(8) . . .
C(5) C(1) C(2) C(7) -173.3(7) . . .
C(6) C(1) C(2) Ru(1) -124.3(9) . . .
C(6) C(1) C(2) C(3) 176.1(8) . . .
C(6) C(1) C(2) C(7) -0.9(13) . . .
C(6) C(1) C(5) Ru(1) 122.3(8) . . .
C(6) C(1) C(5) C(4) -174.9(7) . . .
C(6) C(1) C(5) C(10) 2.8(13) . . .
Ru(1) C(2) C(3) C(4) -61.9(5) . . .
Ru(1) C(2) C(3) C(8) 128.9(7) . . .
C(1) C(2) C(3) Ru(1) 58.1(5) . . .
C(1) C(2) C(3) C(4) -3.8(8) . . .
C(1) C(2) C(3) C(8) -173.0(7) . . .
C(7) C(2) C(3) Ru(1) -124.8(8) . . .
C(7) C(2) C(3) C(4) 173.3(7) . . .
C(7) C(2) C(3) C(8) 4.0(12) . . .
Ru(1) C(3) C(4) C(5) -59.8(5) . . .
Ru(1) C(3) C(4) C(9) 126.6(8) . . .
C(2) C(3) C(4) Ru(1) 62.1(5) . . .
C(2) C(3) C(4) C(5) 2.3(8) . . .
C(2) C(3) C(4) C(9) -171.3(7) . . .
C(8) C(3) C(4) Ru(1) -128.5(7) . . .
C(8) C(3) C(4) C(5) 171.7(7) . . .
C(8) C(3) C(4) C(9) -1.9(12) . . .
Ru(1) C(4) C(5) C(1) -61.0(5) . . .
Ru(1) C(4) C(5) C(10) 121.3(8) . . .
C(3) C(4) C(5) Ru(1) 61.0(5) . . .
C(3) C(4) C(5) C(1) 0.0(8) . . .
C(3) C(4) C(5) C(10) -177.7(7) . . .
C(9) C(4) C(5) Ru(1) -125.4(8) . . .
C(9) C(4) C(5) C(1) 173.6(7) . . .
C(9) C(4) C(5) C(10) -4.1(13) . . .
