#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/22/4072295.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_4072295
loop_
_publ_author_name
'Ito, Masato'
'Endo, Yoshinori'
'Ikariya, Takao'
_publ_section_title
;
 Well-Defined Triflylamide-Tethered Arene−Ru(Tsdpen) Complexes for
 Catalytic Asymmetric Hydrogenation of Ketones
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              6053
_journal_paper_doi               10.1021/om800735z
_journal_volume                  27
_journal_year                    2008
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C30 H30 F3 N3 O4 Ru S2, C2 H3 N '
_chemical_formula_sum            'C32 H33 F3 N4 O4 Ru S2'
_chemical_formula_weight         759.82
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 99.369(10)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   10.3427(18)
_cell_length_b                   13.9319(18)
_cell_length_c                   11.2884(19)
_cell_measurement_reflns_used    4083
_cell_measurement_temperature    193.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.3
_cell_volume                     1604.9(4)
_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 0.983
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17721
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.680
_exptl_absorpt_correction_T_max  0.815
_exptl_absorpt_correction_T_min  0.765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             776.00
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.73
_refine_diff_density_min         -0.77
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  3343 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     449
_refine_ls_number_reflns         7129
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.0064
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0010Fo² + 0.4450σ(Fo²)]/(4Fo²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1132
_reflns_number_gt                6009
_reflns_number_total             7129
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            om800735z_si_004.cif
_cod_data_source_block           '__PhCH2CH2NTfRuTsdpen_no2'
_cod_original_formula_sum        'C32 H33 F3 N4 O4 Ru S2 '
_cod_database_code               4072295
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+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
Ru(1) Ru 0.90026(3) 0.36471(6) 0.58817(3) 0.02202(7) Uani 1.00 1 d .
S(1) S 1.16450(12) 0.21404(10) 0.61710(11) 0.0294(2) Uani 1.00 1 d .
S(2) S 0.77771(11) 0.16941(9) 0.46208(10) 0.0265(2) Uani 1.00 1 d .
F(1) F 1.2741(3) 0.3824(2) 0.6581(4) 0.0693(12) Uani 1.00 1 d .
F(2) F 1.4131(3) 0.2686(2) 0.6632(3) 0.0593(11) Uani 1.00 1 d .
F(3) F 1.3073(3) 0.2884(3) 0.8093(3) 0.0764(13) Uani 1.00 1 d .
O(1) O 1.2052(3) 0.1209(2) 0.6631(3) 0.0467(11) Uani 1.00 1 d .
O(2) O 1.1666(3) 0.2326(2) 0.4923(3) 0.0350(9) Uani 1.00 1 d .
O(3) O 0.7426(3) 0.1656(2) 0.5808(2) 0.0372(9) Uani 1.00 1 d .
O(4) O 0.8733(3) 0.0989(2) 0.4353(3) 0.0353(9) Uani 1.00 1 d .
N(1) N 1.0363(3) 0.2512(2) 0.6561(3) 0.0272(9) Uani 1.00 1 d .
N(2) N 1.0153(3) 0.4075(2) 0.4578(3) 0.0255(9) Uani 1.00 1 d .
N(3) N 0.8194(3) 0.2777(2) 0.4384(3) 0.0213(8) Uani 1.00 1 d .
N(4) N 0.4342(8) 0.4216(6) 0.4284(8) 0.107(3) Uani 1.00 1 d .
C(1) C 1.2962(5) 0.2928(4) 0.6893(5) 0.0438(15) Uani 1.00 1 d .
C(2) C 1.0119(5) 0.2202(3) 0.7764(4) 0.0343(13) Uani 1.00 1 d .
C(3) C 0.9967(5) 0.3094(3) 0.8523(4) 0.0374(13) Uani 1.00 1 d .
C(4) C 0.9054(4) 0.3778(4) 0.7780(3) 0.0309(11) Uani 1.00 1 d .
C(5) C 0.9537(5) 0.4655(3) 0.7354(4) 0.0338(13) Uani 1.00 1 d .
C(6) C 0.8774(5) 0.5142(3) 0.6380(4) 0.0315(12) Uani 1.00 1 d .
C(7) C 0.7546(4) 0.4804(3) 0.5846(4) 0.0314(12) Uani 1.00 1 d .
C(8) C 0.7050(4) 0.3960(3) 0.6284(4) 0.0314(12) Uani 1.00 1 d .
C(9) C 0.7773(4) 0.3461(3) 0.7275(3) 0.0339(13) Uani 1.00 1 d .
C(10) C 0.9374(4) 0.3942(3) 0.3361(3) 0.0225(10) Uani 1.00 1 d .
C(11) C 0.8825(4) 0.2921(3) 0.3304(3) 0.0230(10) Uani 1.00 1 d .
C(12) C 1.0168(4) 0.4155(3) 0.2377(3) 0.0252(11) Uani 1.00 1 d .
C(13) C 1.1370(4) 0.3704(5) 0.2369(3) 0.0403(12) Uani 1.00 1 d .
C(14) C 1.2112(5) 0.3939(4) 0.1481(4) 0.0442(15) Uani 1.00 1 d .
C(15) C 1.1666(5) 0.4593(4) 0.0615(4) 0.0411(15) Uani 1.00 1 d .
C(16) C 1.0449(5) 0.5014(3) 0.0589(4) 0.0384(14) Uani 1.00 1 d .
C(17) C 0.9708(5) 0.4791(3) 0.1468(3) 0.0287(11) Uani 1.00 1 d .
C(18) C 0.7906(4) 0.2797(3) 0.2113(4) 0.0274(11) Uani 1.00 1 d .
C(19) C 0.8255(4) 0.2217(3) 0.1216(4) 0.0310(12) Uani 1.00 1 d .
C(20) C 0.7428(5) 0.2137(4) 0.0113(4) 0.0394(14) Uani 1.00 1 d .
C(21) C 0.6263(5) 0.2624(5) -0.0091(4) 0.0505(17) Uani 1.00 1 d .
C(22) C 0.5905(4) 0.3196(4) 0.0794(4) 0.0423(14) Uani 1.00 1 d .
C(23) C 0.6727(4) 0.3289(3) 0.1905(4) 0.0337(12) Uani 1.00 1 d .
C(24) C 0.6315(4) 0.1453(3) 0.3603(4) 0.0278(11) Uani 1.00 1 d .
C(25) C 0.5147(4) 0.1869(3) 0.3784(4) 0.0317(12) Uani 1.00 1 d .
C(26) C 0.4021(5) 0.1712(4) 0.2977(5) 0.0432(15) Uani 1.00 1 d .
C(27) C 0.4042(5) 0.1124(4) 0.1967(5) 0.0465(16) Uani 1.00 1 d .
C(28) C 0.5205(5) 0.0703(4) 0.1815(4) 0.0393(14) Uani 1.00 1 d .
C(29) C 0.6342(4) 0.0857(3) 0.2617(4) 0.0338(12) Uani 1.00 1 d .
C(30) C 0.2798(6) 0.0998(6) 0.1038(6) 0.071(2) Uani 1.00 1 d .
C(31) C 0.4450(7) 0.4849(6) 0.3630(7) 0.067(2) Uani 1.00 1 d .
C(32) C 0.4590(7) 0.5571(6) 0.2793(9) 0.090(3) Uani 1.00 1 d .
H(1) H 1.0387 0.4732 0.4693 0.031 Uiso 1.00 1 c R
H(2) H 1.0925 0.3695 0.4657 0.031 Uiso 1.00 1 c R
H(3) H 0.9336 0.1834 0.7680 0.040 Uiso 1.00 1 c R
H(4) H 1.0833 0.1824 0.8143 0.040 Uiso 1.00 1 c R
H(5) H 0.9618 0.2917 0.9220 0.045 Uiso 1.00 1 c R
H(6) H 1.0798 0.3390 0.8756 0.044 Uiso 1.00 1 c R
H(7) H 1.0353 0.4912 0.7726 0.041 Uiso 1.00 1 c R
H(8) H 0.9106 0.5714 0.6084 0.039 Uiso 1.00 1 c R
H(9) H 0.7060 0.5142 0.5189 0.039 Uiso 1.00 1 c R
H(10) H 0.6218 0.3724 0.5921 0.039 Uiso 1.00 1 c R
H(11) H 0.7395 0.2923 0.7607 0.042 Uiso 1.00 1 c R
H(12) H 0.8656 0.4376 0.3275 0.027 Uiso 1.00 1 c R
H(13) H 0.9530 0.2480 0.3333 0.028 Uiso 1.00 1 c R
H(14) H 1.1688 0.3245 0.2969 0.049 Uiso 1.00 1 c R
H(15) H 1.2936 0.3638 0.1480 0.054 Uiso 1.00 1 c R
H(16) H 1.2189 0.4760 0.0028 0.051 Uiso 1.00 1 c R
H(17) H 1.0122 0.5452 -0.0033 0.046 Uiso 1.00 1 c R
H(18) H 0.8872 0.5080 0.1446 0.034 Uiso 1.00 1 c R
H(19) H 0.9063 0.1878 0.1352 0.037 Uiso 1.00 1 c R
H(20) H 0.7674 0.1740 -0.0498 0.047 Uiso 1.00 1 c R
H(21) H 0.5702 0.2569 -0.0843 0.060 Uiso 1.00 1 c R
H(22) H 0.5093 0.3529 0.0654 0.049 Uiso 1.00 1 c R
H(23) H 0.6475 0.3686 0.2512 0.041 Uiso 1.00 1 c R
H(24) H 0.5124 0.2267 0.4463 0.039 Uiso 1.00 1 c R
H(25) H 0.3222 0.1999 0.3103 0.052 Uiso 1.00 1 c R
H(26) H 0.5224 0.0297 0.1142 0.047 Uiso 1.00 1 c R
H(27) H 0.7136 0.0556 0.2500 0.041 Uiso 1.00 1 c R
H(28) H 0.2820 0.0392 0.0655 0.083 Uiso 1.00 1 c R
H(29) H 0.2750 0.1493 0.0454 0.083 Uiso 1.00 1 c R
H(30) H 0.2052 0.1029 0.1429 0.083 Uiso 1.00 1 c R
H(31) H 0.4216 0.5352 0.2016 0.107 Uiso 1.00 1 c R
H(32) H 0.5494 0.5705 0.2809 0.107 Uiso 1.00 1 c R
H(33) H 0.4154 0.6138 0.2978 0.106 Uiso 1.00 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)
;
F F 0.017 0.010
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 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
N(1) Ru(1) N(2) 92.60(14) yes
N(1) Ru(1) N(3) 90.79(13) yes
N(1) Ru(1) C(4) 78.45(17) yes
N(1) Ru(1) C(5) 97.50(16) yes
N(1) Ru(1) C(6) 134.08(15) yes
N(1) Ru(1) C(7) 160.28(16) yes
N(1) Ru(1) C(8) 129.74(16) yes
N(1) Ru(1) C(9) 94.51(16) yes
N(2) Ru(1) N(3) 78.59(13) yes
N(2) Ru(1) C(4) 138.06(16) yes
N(2) Ru(1) C(5) 104.29(17) yes
N(2) Ru(1) C(6) 90.39(17) yes
N(2) Ru(1) C(7) 103.91(17) yes
N(2) Ru(1) C(8) 136.84(15) yes
N(2) Ru(1) C(9) 170.47(18) yes
N(3) Ru(1) C(4) 141.48(17) yes
N(3) Ru(1) C(5) 171.03(16) yes
N(3) Ru(1) C(6) 134.52(15) yes
N(3) Ru(1) C(7) 102.85(15) yes
N(3) Ru(1) C(8) 91.24(15) yes
N(3) Ru(1) C(9) 107.60(16) yes
C(4) Ru(1) C(5) 38.7(2) yes
C(4) Ru(1) C(6) 69.31(19) yes
C(4) Ru(1) C(7) 82.03(18) yes
C(4) Ru(1) C(8) 69.41(16) yes
C(4) Ru(1) C(9) 38.34(16) yes
C(5) Ru(1) C(6) 37.98(17) yes
C(5) Ru(1) C(7) 68.27(17) yes
C(5) Ru(1) C(8) 80.85(18) yes
C(5) Ru(1) C(9) 68.49(19) yes
C(6) Ru(1) C(7) 37.15(17) yes
C(6) Ru(1) C(8) 67.25(19) yes
C(6) Ru(1) C(9) 80.11(19) yes
C(7) Ru(1) C(8) 37.37(18) yes
C(7) Ru(1) C(9) 67.97(19) yes
C(8) Ru(1) C(9) 37.89(16) yes
O(1) S(1) O(2) 117.8(2) yes
O(1) S(1) N(1) 114.4(2) yes
O(1) S(1) C(1) 103.1(2) yes
O(2) S(1) N(1) 111.6(2) yes
O(2) S(1) C(1) 101.5(2) yes
N(1) S(1) C(1) 106.4(2) yes
O(3) S(2) O(4) 116.7(2) yes
O(3) S(2) N(3) 107.7(2) yes
O(3) S(2) C(24) 106.1(2) yes
O(4) S(2) N(3) 112.9(2) yes
O(4) S(2) C(24) 105.8(2) yes
N(3) S(2) C(24) 107.09(19) yes
Ru(1) N(1) S(1) 132.6(2) yes
Ru(1) N(1) C(2) 109.7(2) yes
S(1) N(1) C(2) 116.3(3) yes
Ru(1) N(2) C(10) 108.9(2) yes
Ru(1) N(3) S(2) 118.88(18) yes
Ru(1) N(3) C(11) 113.9(2) yes
S(2) N(3) C(11) 115.4(2) yes
S(1) C(1) F(1) 111.5(3) yes
S(1) C(1) F(2) 112.6(4) yes
S(1) C(1) F(3) 110.9(4) yes
F(1) C(1) F(2) 107.9(5) yes
F(1) C(1) F(3) 107.3(5) yes
F(2) C(1) F(3) 106.3(4) yes
N(1) C(2) C(3) 108.9(4) yes
C(2) C(3) C(4) 108.4(3) yes
Ru(1) C(4) C(3) 114.6(3) yes
Ru(1) C(4) C(5) 72.0(2) yes
Ru(1) C(4) C(9) 72.8(2) yes
C(3) C(4) C(5) 120.5(4) yes
C(3) C(4) C(9) 119.2(4) yes
C(5) C(4) C(9) 118.9(4) yes
Ru(1) C(5) C(4) 69.3(2) yes
Ru(1) C(5) C(6) 71.1(2) yes
C(4) C(5) C(6) 119.2(4) yes
Ru(1) C(6) C(5) 70.9(2) yes
Ru(1) C(6) C(7) 72.3(2) yes
C(5) C(6) C(7) 121.7(4) yes
Ru(1) C(7) C(6) 70.5(2) yes
Ru(1) C(7) C(8) 70.6(2) yes
C(6) C(7) C(8) 119.3(4) yes
Ru(1) C(8) C(7) 72.0(2) yes
Ru(1) C(8) C(9) 71.4(2) yes
C(7) C(8) C(9) 120.7(4) yes
Ru(1) C(9) C(4) 68.9(2) yes
Ru(1) C(9) C(8) 70.7(2) yes
C(4) C(9) C(8) 119.9(4) yes
N(2) C(10) C(11) 107.3(3) yes
N(2) C(10) C(12) 112.1(3) yes
C(11) C(10) C(12) 113.1(3) yes
N(3) C(11) C(10) 107.5(3) yes
N(3) C(11) C(18) 114.4(3) yes
C(10) C(11) C(18) 108.4(3) yes
C(10) C(12) C(13) 120.5(4) yes
C(10) C(12) C(17) 120.6(4) yes
C(13) C(12) C(17) 119.0(4) yes
C(12) C(13) C(14) 119.6(5) yes
C(13) C(14) C(15) 120.7(5) yes
C(14) C(15) C(16) 120.0(5) yes
C(15) C(16) C(17) 119.8(4) yes
C(12) C(17) C(16) 120.9(4) yes
C(11) C(18) C(19) 120.7(3) yes
C(11) C(18) C(23) 119.9(4) yes
C(19) C(18) C(23) 119.4(4) yes
C(18) C(19) C(20) 120.2(4) yes
C(19) C(20) C(21) 120.3(5) yes
C(20) C(21) C(22) 119.9(4) yes
C(21) C(22) C(23) 120.5(4) yes
C(18) C(23) C(22) 119.6(4) yes
S(2) C(24) C(25) 119.8(3) yes
S(2) C(24) C(29) 120.3(3) yes
C(25) C(24) C(29) 119.9(4) yes
C(24) C(25) C(26) 120.1(4) yes
C(25) C(26) C(27) 120.4(5) yes
C(26) C(27) C(28) 118.6(4) yes
C(26) C(27) C(30) 120.0(5) yes
C(28) C(27) C(30) 121.3(5) yes
C(27) C(28) C(29) 121.4(5) yes
C(24) C(29) C(28) 119.5(4) yes
N(4) C(31) C(32) 176.7(10) yes
Ru(1) N(2) H(1) 109.6 no
Ru(1) N(2) H(2) 109.6 no
C(10) N(2) H(1) 109.5 no
C(10) N(2) H(2) 109.8 no
H(1) N(2) H(2) 109.5 no
N(1) C(2) H(3) 109.5 no
N(1) C(2) H(4) 109.8 no
C(3) C(2) H(3) 109.3 no
C(3) C(2) H(4) 109.9 no
H(3) C(2) H(4) 109.5 no
C(2) C(3) H(5) 109.8 no
C(2) C(3) H(6) 109.6 no
C(4) C(3) H(5) 109.8 no
C(4) C(3) H(6) 109.8 no
H(5) C(3) H(6) 109.5 no
Ru(1) C(5) H(7) 132.6 no
C(4) C(5) H(7) 120.5 no
C(6) C(5) H(7) 120.3 no
Ru(1) C(6) H(8) 130.6 no
C(5) C(6) H(8) 119.2 no
C(7) C(6) H(8) 119.1 no
Ru(1) C(7) H(9) 130.5 no
C(6) C(7) H(9) 119.9 no
C(8) C(7) H(9) 120.8 no
Ru(1) C(8) H(10) 130.1 no
C(7) C(8) H(10) 119.6 no
C(9) C(8) H(10) 119.6 no
Ru(1) C(9) H(11) 134.4 no
C(4) C(9) H(11) 120.2 no
C(8) C(9) H(11) 119.9 no
N(2) C(10) H(12) 108.2 no
C(11) C(10) H(12) 108.0 no
C(12) C(10) H(12) 108.0 no
N(3) C(11) H(13) 108.7 no
C(10) C(11) H(13) 108.8 no
C(18) C(11) H(13) 108.8 no
C(12) C(13) H(14) 120.3 no
C(14) C(13) H(14) 120.1 no
C(13) C(14) H(15) 119.6 no
C(15) C(14) H(15) 119.7 no
C(14) C(15) H(16) 120.0 no
C(16) C(15) H(16) 120.0 no
C(15) C(16) H(17) 120.0 no
C(17) C(16) H(17) 120.2 no
C(12) C(17) H(18) 119.6 no
C(16) C(17) H(18) 119.6 no
C(18) C(19) H(19) 119.8 no
C(20) C(19) H(19) 120.0 no
C(19) C(20) H(20) 119.8 no
C(21) C(20) H(20) 119.9 no
C(20) C(21) H(21) 120.2 no
C(22) C(21) H(21) 119.9 no
C(21) C(22) H(22) 119.8 no
C(23) C(22) H(22) 119.6 no
C(18) C(23) H(23) 120.2 no
C(22) C(23) H(23) 120.2 no
C(24) C(25) H(24) 120.0 no
C(26) C(25) H(24) 119.9 no
C(25) C(26) H(25) 119.9 no
C(27) C(26) H(25) 119.7 no
C(27) C(28) H(26) 119.2 no
C(29) C(28) H(26) 119.4 no
C(24) C(29) H(27) 120.2 no
C(28) C(29) H(27) 120.3 no
C(27) C(30) H(28) 109.5 no
C(27) C(30) H(29) 109.6 no
C(27) C(30) H(30) 109.4 no
H(28) C(30) H(29) 109.5 no
H(28) C(30) H(30) 109.5 no
H(29) C(30) H(30) 109.5 no
C(31) C(32) H(31) 108.7 no
C(31) C(32) H(32) 109.7 no
C(31) C(32) H(33) 110.1 no
H(31) C(32) H(32) 109.5 no
H(31) C(32) H(33) 109.5 no
H(32) C(32) H(33) 109.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ru(1) N(1) 2.172(3) yes
Ru(1) N(2) 2.124(3) yes
Ru(1) N(3) 2.137(3) yes
Ru(1) C(4) 2.142(4) yes
Ru(1) C(5) 2.177(4) yes
Ru(1) C(6) 2.180(4) yes
Ru(1) C(7) 2.203(4) yes
Ru(1) C(8) 2.185(4) yes
Ru(1) C(9) 2.193(4) yes
S(1) O(1) 1.436(4) yes
S(1) O(2) 1.436(3) yes
S(1) N(1) 1.552(4) yes
S(1) C(1) 1.834(5) yes
S(2) O(3) 1.445(3) yes
S(2) O(4) 1.459(3) yes
S(2) N(3) 1.603(3) yes
S(2) C(24) 1.776(4) yes
F(1) C(1) 1.307(7) yes
F(2) C(1) 1.333(6) yes
F(3) C(1) 1.342(7) yes
N(1) C(2) 1.485(6) yes
N(2) C(10) 1.487(4) yes
N(3) C(11) 1.487(5) yes
N(4) C(31) 1.168(13) yes
C(2) C(3) 1.532(7) yes
C(3) C(4) 1.499(6) yes
C(4) C(5) 1.431(7) yes
C(4) C(9) 1.425(6) yes
C(5) C(6) 1.418(6) yes
C(6) C(7) 1.396(6) yes
C(7) C(8) 1.406(6) yes
C(8) C(9) 1.421(6) yes
C(10) C(11) 1.529(6) yes
C(10) C(12) 1.514(6) yes
C(11) C(18) 1.525(5) yes
C(12) C(13) 1.394(6) yes
C(12) C(17) 1.381(6) yes
C(13) C(14) 1.398(7) yes
C(14) C(15) 1.361(7) yes
C(15) C(16) 1.384(8) yes
C(16) C(17) 1.384(7) yes
C(18) C(19) 1.388(6) yes
C(18) C(23) 1.385(6) yes
C(19) C(20) 1.395(6) yes
C(20) C(21) 1.369(8) yes
C(21) C(22) 1.375(8) yes
C(22) C(23) 1.402(6) yes
C(24) C(25) 1.385(6) yes
C(24) C(29) 1.394(6) yes
C(25) C(26) 1.373(6) yes
C(26) C(27) 1.407(8) yes
C(27) C(28) 1.374(8) yes
C(27) C(30) 1.532(8) yes
C(28) C(29) 1.379(6) yes
C(31) C(32) 1.403(13) yes
N(2) H(1) 0.950 no
N(2) H(2) 0.950 no
C(2) H(3) 0.950 no
C(2) H(4) 0.950 no
C(3) H(5) 0.950 no
C(3) H(6) 0.950 no
C(5) H(7) 0.950 no
C(6) H(8) 0.950 no
C(7) H(9) 0.950 no
C(8) H(10) 0.950 no
C(9) H(11) 0.950 no
C(10) H(12) 0.950 no
C(11) H(13) 0.950 no
C(13) H(14) 0.950 no
C(14) H(15) 0.950 no
C(15) H(16) 0.950 no
C(16) H(17) 0.950 no
C(17) H(18) 0.950 no
C(19) H(19) 0.950 no
C(20) H(20) 0.950 no
C(21) H(21) 0.950 no
C(22) H(22) 0.950 no
C(23) H(23) 0.950 no
C(25) H(24) 0.950 no
C(26) H(25) 0.950 no
C(28) H(26) 0.950 no
C(29) H(27) 0.950 no
C(30) H(28) 0.950 no
C(30) H(29) 0.950 no
C(30) H(30) 0.950 no
C(32) H(31) 0.950 no
C(32) H(32) 0.950 no
C(32) H(33) 0.950 no
