#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:38:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179800 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/96/7009660.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_7009660
loop_
_publ_author_name
'Gemel, Christian'
'John, Roland'
'Slugovc, Christian'
'Mereiter, Kurt'
'Schmid, Roland'
'Kirchner, Karl'
_publ_section_title
;
 Synthesis and characterization of ruthenium quinolin-8-olate
 complexes. Unexpected formation of a κ1-hydrotris(pyrazolyl)borate
 complex
;
_journal_issue                   15
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2607
_journal_paper_doi               10.1039/b002490m
_journal_year                    2000
_chemical_formula_sum            'C24 H25 Cl3 F3 N3 O4 Ru S'
_chemical_formula_weight         715.95
_chemical_name_systematic
; 
 (8-hydroxyquinolinato-N,O)-(eta$6!-p-cymene)-(pyrrole-N)-ruthenium(II) 
 trifluoromethanesulfonate chloroform solvate (1:1)
;
_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                115.46(2)
_cell_angle_beta                 99.12(2)
_cell_angle_gamma                93.28(2)
_cell_formula_units_Z            2
_cell_length_a                   9.899(4)
_cell_length_b                   12.855(6)
_cell_length_c                   12.936(6)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2
_cell_volume                     1452.9(12)
_computing_cell_refinement       'Siemens SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT and SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type
'Siemens SMART 3-circle with CCD area detector'
_diffrn_measurement_method       'omega scans'
_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  0.0166
_diffrn_reflns_av_sigmaI/netI    0.0184
_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       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20908
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.942
_exptl_absorpt_correction_T_max  0.60
_exptl_absorpt_correction_T_min  0.54
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       oval
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_refine_diff_density_max         1.341
_refine_diff_density_min         -1.183
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       0.0125(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         8201
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0402P)²+1.6429P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0857
_refine_ls_wR_factor_ref         0.0891
_reflns_number_gt                7754
_reflns_number_total             8201
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b002490m.txt
_cod_data_source_block           kipx478
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1452.9(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7009660
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
Ru Ru 0.428671(15) 0.248590(12) 0.136289(12) 0.02399(6) Uani 1 1 d . A .
C1 C 0.5617(3) 0.3169(2) 0.31348(19) 0.0385(5) Uani 1 1 d . A .
C2 C 0.4232(3) 0.3178(2) 0.3230(2) 0.0415(5) Uani 1 1 d . . .
H2 H 0.3939 0.3866 0.3730 0.050 Uiso 1 1 calc R . .
C3 C 0.3269(3) 0.2157(3) 0.2577(2) 0.0467(6) Uani 1 1 d . A .
H3 H 0.2338 0.2186 0.2642 0.056 Uiso 1 1 calc R . .
C4 C 0.3655(3) 0.1103(2) 0.1838(2) 0.0453(6) Uani 1 1 d D . .
C5 C 0.5060(3) 0.1100(2) 0.1734(2) 0.0418(5) Uani 1 1 d . A .
H5 H 0.5346 0.0408 0.1233 0.050 Uiso 1 1 calc R . .
C6 C 0.6033(3) 0.2107(2) 0.2362(2) 0.0386(5) Uani 1 1 d . . .
H6 H 0.6958 0.2084 0.2277 0.046 Uiso 1 1 calc R A .
C7 C 0.6640(4) 0.4262(3) 0.3807(3) 0.0629(9) Uani 1 1 d . . .
H7A H 0.7085 0.4290 0.4545 0.094 Uiso 1 1 calc R A .
H7B H 0.6163 0.4934 0.3955 0.094 Uiso 1 1 calc R . .
H7C H 0.7332 0.4265 0.3354 0.094 Uiso 1 1 calc R . .
C8A C 0.2864(5) -0.0146(4) 0.1054(4) 0.0429(9) Uani 0.560(6) 1 d PD A 1
H8A H 0.3398 -0.0594 0.0463 0.051 Uiso 0.560(6) 1 calc PR A 1
C9A C 0.1456(6) -0.0061(6) 0.0443(7) 0.076(2) Uani 0.560(6) 1 d PD A 1
H9A H 0.1558 0.0060 -0.0233 0.114 Uiso 0.560(6) 1 calc PR A 1
H9B H 0.1076 0.0588 0.0981 0.114 Uiso 0.560(6) 1 calc PR A 1
H9C H 0.0838 -0.0776 0.0193 0.114 Uiso 0.560(6) 1 calc PR A 1
C10A C 0.2728(9) -0.0721(7) 0.1857(7) 0.057(2) Uani 0.560(6) 1 d PD A 1
H10A H 0.2101 -0.1446 0.1430 0.086 Uiso 0.560(6) 1 calc PR A 1
H10B H 0.2369 -0.0204 0.2523 0.086 Uiso 0.560(6) 1 calc PR A 1
H10C H 0.3629 -0.0878 0.2129 0.086 Uiso 0.560(6) 1 calc PR A 1
C8B C 0.2346(7) 0.0178(5) 0.1364(4) 0.0429(9) Uani 0.44 1 d PD A 2
H8B H 0.1505 0.0564 0.1426 0.051 Uiso 0.440(6) 1 calc PR A 2
C9B C 0.2333(7) -0.0632(5) 0.0086(5) 0.0501(16) Uani 0.440(6) 1 d PD A 2
H9D H 0.1977 -0.0268 -0.0400 0.075 Uiso 0.440(6) 1 calc PR A 2
H9E H 0.1748 -0.1360 -0.0147 0.075 Uiso 0.440(6) 1 calc PR A 2
H9F H 0.3266 -0.0784 -0.0007 0.075 Uiso 0.440(6) 1 calc PR A 2
C10B C 0.2447(13) -0.0476(9) 0.2113(8) 0.057(2) Uani 0.44 1 d PD A 2
H10D H 0.1789 -0.1185 0.1724 0.086 Uiso 0.440(6) 1 calc PR A 2
H10E H 0.2240 0.0011 0.2868 0.086 Uiso 0.440(6) 1 calc PR A 2
H10F H 0.3375 -0.0671 0.2221 0.086 Uiso 0.440(6) 1 calc PR A 2
O1 O 0.41993(17) 0.14963(12) -0.03995(13) 0.0310(3) Uani 1 1 d . . .
N1 N 0.24897(17) 0.29262(15) 0.06538(16) 0.0279(3) Uani 1 1 d . . .
C11 C 0.1652(2) 0.3635(2) 0.1217(2) 0.0357(4) Uani 1 1 d . A .
H11 H 0.1856 0.4009 0.2039 0.043 Uiso 1 1 calc R . .
C12 C 0.0457(3) 0.3846(2) 0.0615(3) 0.0456(6) Uani 1 1 d . . .
H12 H -0.0124 0.4348 0.1038 0.055 Uiso 1 1 calc R A .
C13 C 0.0149(2) 0.3323(2) -0.0575(3) 0.0465(6) Uani 1 1 d . A .
H13 H -0.0648 0.3457 -0.0975 0.056 Uiso 1 1 calc R . .
C14 C 0.1038(2) 0.2573(2) -0.1213(2) 0.0391(5) Uani 1 1 d . . .
C15 C 0.0848(3) 0.2011(3) -0.2445(3) 0.0515(7) Uani 1 1 d . A .
H15 H 0.0090 0.2117 -0.2911 0.062 Uiso 1 1 calc R . .
C16 C 0.1779(4) 0.1314(2) -0.2950(2) 0.0536(7) Uani 1 1 d . . .
H16 H 0.1647 0.0947 -0.3770 0.064 Uiso 1 1 calc R A .
C17 C 0.2929(3) 0.1118(2) -0.2297(2) 0.0434(5) Uani 1 1 d . A .
H17 H 0.3542 0.0628 -0.2684 0.052 Uiso 1 1 calc R . .
C18 C 0.3162(2) 0.16470(17) -0.10811(18) 0.0310(4) Uani 1 1 d . A .
C19 C 0.2204(2) 0.23888(17) -0.05493(18) 0.0301(4) Uani 1 1 d . A .
N2 N 0.53367(18) 0.37807(14) 0.10627(15) 0.0276(3) Uani 1 1 d . . .
N3 N 0.5422(2) 0.49381(15) 0.17329(16) 0.0317(3) Uani 1 1 d . A .
H3N H 0.4984 0.5251 0.2301 0.038 Uiso 1 1 calc R . .
C20 C 0.6155(2) 0.3666(2) 0.0302(2) 0.0346(4) Uani 1 1 d . A .
H20 H 0.6301 0.2951 -0.0276 0.041 Uiso 1 1 calc R . .
C21 C 0.6763(2) 0.4756(2) 0.0486(2) 0.0391(5) Uani 1 1 d . . .
H21 H 0.7375 0.4915 0.0069 0.047 Uiso 1 1 calc R A .
C22 C 0.6272(3) 0.5544(2) 0.1407(2) 0.0378(5) Uani 1 1 d . A .
H22 H 0.6490 0.6358 0.1749 0.045 Uiso 1 1 calc R . .
S S 0.29923(7) 0.66819(5) 0.34258(5) 0.04041(13) Uani 1 1 d . . .
O2 O 0.4037(2) 0.60053(19) 0.36116(18) 0.0558(5) Uani 1 1 d . . .
O3 O 0.1779(3) 0.6537(3) 0.3845(3) 0.0855(9) Uani 1 1 d . . .
O4 O 0.2759(3) 0.6631(2) 0.22799(18) 0.0603(6) Uani 1 1 d . . .
C23 C 0.3763(4) 0.8179(3) 0.4382(3) 0.0591(8) Uani 1 1 d . . .
F1 F 0.2896(4) 0.89082(19) 0.4332(2) 0.0980(9) Uani 1 1 d . . .
F2 F 0.4881(3) 0.8447(3) 0.4062(3) 0.1086(10) Uani 1 1 d . . .
F3 F 0.4102(4) 0.8365(2) 0.54799(17) 0.1032(10) Uani 1 1 d . . .
C24 C -0.0289(5) 0.7215(4) 0.5504(4) 0.0864(15) Uani 0.976(3) 1 d P . .
H24 H 0.0268 0.6891 0.4895 0.104 Uiso 0.976(3) 1 calc PR . .
Cl1 Cl -0.03829(14) 0.63083(13) 0.62010(14) 0.0972(5) Uani 0.976(3) 1 d P . .
Cl2 Cl 0.04710(15) 0.86279(11) 0.64885(17) 0.1223(7) Uani 0.976(3) 1 d P . .
Cl3 Cl -0.19972(17) 0.72488(12) 0.48227(10) 0.1024(5) Uani 0.976(3) 1 d P . .
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'
F F 0.0171 0.0103 '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
O1 Ru N1 79.36(7) . . ?
O1 Ru N2 82.75(7) . . ?
N1 Ru N2 85.11(7) . . ?
O1 Ru C3 131.01(10) . . ?
N1 Ru C3 91.93(9) . . ?
N2 Ru C3 144.99(10) . . ?
O1 Ru C5 90.62(8) . . ?
N1 Ru C5 141.87(9) . . ?
N2 Ru C5 130.38(9) . . ?
C3 Ru C5 67.22(11) . . ?
O1 Ru C2 167.61(8) . . ?
N1 Ru C2 103.69(9) . . ?
N2 Ru C2 109.36(9) . . ?
C3 Ru C2 37.75(11) . . ?
C5 Ru C2 79.58(9) . . ?
O1 Ru C6 109.08(8) . . ?
N1 Ru C6 170.75(8) . . ?
N2 Ru C6 99.47(9) . . ?
C3 Ru C6 79.69(10) . . ?
C5 Ru C6 37.34(10) . . ?
C2 Ru C6 67.25(10) . . ?
O1 Ru C4 99.66(9) . . ?
N1 Ru C4 107.49(9) . . ?
N2 Ru C4 167.40(9) . . ?
C3 Ru C4 37.31(11) . . ?
C5 Ru C4 37.73(11) . . ?
C2 Ru C4 67.95(10) . . ?
C6 Ru C4 68.01(10) . . ?
O1 Ru C1 144.55(9) . . ?
N1 Ru C1 134.83(9) . . ?
N2 Ru C1 90.34(8) . . ?
C3 Ru C1 67.42(11) . . ?
C5 Ru C1 67.74(9) . . ?
C2 Ru C1 36.84(10) . . ?
C6 Ru C1 37.83(9) . . ?
C4 Ru C1 80.52(10) . . ?
C2 C1 C6 118.6(2) . . ?
C2 C1 C7 120.5(3) . . ?
C6 C1 C7 120.9(3) . . ?
C2 C1 Ru 70.58(14) . . ?
C6 C1 Ru 70.12(13) . . ?
C7 C1 Ru 129.84(17) . . ?
C1 C2 C3 120.3(2) . . ?
C1 C2 Ru 72.59(13) . . ?
C3 C2 Ru 69.89(14) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
Ru C2 H2 130.2 . . ?
C4 C3 C2 122.2(2) . . ?
C4 C3 Ru 72.91(14) . . ?
C2 C3 Ru 72.36(14) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
Ru C3 H3 128.1 . . ?
C3 C4 C5 117.3(2) . . ?
C3 C4 C8B 106.7(3) . . ?
C5 C4 C8B 135.9(3) . . ?
C3 C4 C8A 134.0(3) . . ?
C5 C4 C8A 108.7(3) . . ?
C8B C4 C8A 27.4(3) . . ?
C3 C4 Ru 69.78(14) . . ?
C5 C4 Ru 70.29(13) . . ?
C8B C4 Ru 131.8(3) . . ?
C8A C4 Ru 130.1(2) . . ?
C6 C5 C4 121.5(2) . . ?
C6 C5 Ru 71.88(13) . . ?
C4 C5 Ru 71.97(13) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
Ru C5 H5 129.4 . . ?
C5 C6 C1 120.0(2) . . ?
C5 C6 Ru 70.78(14) . . ?
C1 C6 Ru 72.05(13) . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
Ru C6 H6 129.6 . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9A C8A C10A 111.7(5) . . ?
C9A C8A C4 109.0(4) . . ?
C10A C8A C4 107.0(5) . . ?
C9A C8A H8A 109.7 . . ?
C10A C8A H8A 109.7 . . ?
C4 C8A H8A 109.7 . . ?
C8A C9A H9A 109.5 . . ?
C8A C9A H9B 109.5 . . ?
H9A C9A H9B 109.5 . . ?
C8A C9A H9C 109.5 . . ?
H9A C9A H9C 109.5 . . ?
H9B C9A H9C 109.5 . . ?
C8A C10A H10A 109.5 . . ?
C8A C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
C8A C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C9B C8B C10B 111.6(5) . . ?
C9B C8B C4 107.9(4) . . ?
C10B C8B C4 107.3(6) . . ?
C9B C8B H8B 110.0 . . ?
C10B C8B H8B 110.0 . . ?
C4 C8B H8B 110.0 . . ?
C8B C9B H9D 109.5 . . ?
C8B C9B H9E 109.5 . . ?
H9D C9B H9E 109.5 . . ?
C8B C9B H9F 109.5 . . ?
H9D C9B H9F 109.5 . . ?
H9E C9B H9F 109.5 . . ?
C8B C10B H10D 109.5 . . ?
C8B C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
C8B C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C18 O1 Ru 113.84(13) . . ?
C11 N1 C19 119.31(19) . . ?
C11 N1 Ru 128.09(16) . . ?
C19 N1 Ru 112.60(14) . . ?
N1 C11 C12 121.8(2) . . ?
N1 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C13 C12 C11 120.0(2) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 119.9(2) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15 C14 C19 118.2(2) . . ?
C15 C14 C13 125.0(2) . . ?
C19 C14 C13 116.9(2) . . ?
C16 C15 C14 119.1(2) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C15 C16 C17 123.0(3) . . ?
C15 C16 H16 118.5 . . ?
C17 C16 H16 118.5 . . ?
C18 C17 C16 120.2(3) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
O1 C18 C17 124.4(2) . . ?
O1 C18 C19 118.59(18) . . ?
C17 C18 C19 117.0(2) . . ?
N1 C19 C14 122.1(2) . . ?
N1 C19 C18 115.50(18) . . ?
C14 C19 C18 122.4(2) . . ?
C20 N2 N3 105.62(17) . . ?
C20 N2 Ru 129.49(14) . . ?
N3 N2 Ru 124.50(13) . . ?
C22 N3 N2 111.22(18) . . ?
C22 N3 H3N 124.4 . . ?
N2 N3 H3N 124.4 . . ?
N2 C20 C21 110.6(2) . . ?
N2 C20 H20 124.7 . . ?
C21 C20 H20 124.7 . . ?
C22 C21 C20 105.0(2) . . ?
C22 C21 H21 127.5 . . ?
C20 C21 H21 127.5 . . ?
N3 C22 C21 107.6(2) . . ?
N3 C22 H22 126.2 . . ?
C21 C22 H22 126.2 . . ?
O3 S O4 115.64(18) . . ?
O3 S O2 113.41(17) . . ?
O4 S O2 113.92(13) . . ?
O3 S C23 104.33(18) . . ?
O4 S C23 103.81(14) . . ?
O2 S C23 103.92(16) . . ?
F3 C23 F2 108.5(3) . . ?
F3 C23 F1 107.8(3) . . ?
F2 C23 F1 107.0(3) . . ?
F3 C23 S 111.8(2) . . ?
F2 C23 S 110.8(2) . . ?
F1 C23 S 110.8(3) . . ?
Cl2 C24 Cl1 111.7(3) . . ?
Cl2 C24 Cl3 109.3(3) . . ?
Cl1 C24 Cl3 109.1(2) . . ?
Cl2 C24 H24 108.9 . . ?
Cl1 C24 H24 108.9 . . ?
Cl3 C24 H24 108.9 . . ?
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
Ru O1 2.0627(17) . ?
Ru N1 2.0905(18) . ?
Ru N2 2.1184(18) . ?
Ru C3 2.165(2) . ?
Ru C5 2.183(2) . ?
Ru C2 2.197(2) . ?
Ru C6 2.197(2) . ?
Ru C4 2.205(2) . ?
Ru C1 2.223(2) . ?
C1 C2 1.397(4) . ?
C1 C6 1.433(3) . ?
C1 C7 1.504(4) . ?
C2 C3 1.411(4) . ?
C2 H2 0.9400 . ?
C3 C4 1.398(4) . ?
C3 H3 0.9400 . ?
C4 C5 1.419(4) . ?
C4 C8B 1.553(7) . ?
C4 C8A 1.557(5) . ?
C5 C6 1.402(4) . ?
C5 H5 0.9400 . ?
C6 H6 0.9400 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 H7C 0.9700 . ?
C8A C9A 1.523(4) . ?
C8A C10A 1.529(4) . ?
C8A H8A 0.9900 . ?
C9A H9A 0.9700 . ?
C9A H9B 0.9700 . ?
C9A H9C 0.9700 . ?
C10A H10A 0.9700 . ?
C10A H10B 0.9700 . ?
C10A H10C 0.9700 . ?
C8B C9B 1.526(5) . ?
C8B C10B 1.528(4) . ?
C8B H8B 0.9900 . ?
C9B H9D 0.9700 . ?
C9B H9E 0.9700 . ?
C9B H9F 0.9700 . ?
C10B H10D 0.9700 . ?
C10B H10E 0.9700 . ?
C10B H10F 0.9700 . ?
O1 C18 1.323(3) . ?
N1 C11 1.326(3) . ?
N1 C19 1.376(3) . ?
C11 C12 1.416(3) . ?
C11 H11 0.9400 . ?
C12 C13 1.361(4) . ?
C12 H12 0.9400 . ?
C13 C14 1.424(4) . ?
C13 H13 0.9400 . ?
C14 C15 1.414(4) . ?
C14 C19 1.420(3) . ?
C15 C16 1.365(5) . ?
C15 H15 0.9400 . ?
C16 C17 1.408(4) . ?
C16 H16 0.9400 . ?
C17 C18 1.392(3) . ?
C17 H17 0.9400 . ?
C18 C19 1.425(3) . ?
N2 C20 1.337(3) . ?
N2 N3 1.351(2) . ?
N3 C22 1.346(3) . ?
N3 H3N 0.8700 . ?
C20 C21 1.399(3) . ?
C20 H20 0.9400 . ?
C21 C22 1.373(4) . ?
C21 H21 0.9400 . ?
C22 H22 0.9400 . ?
S O3 1.428(3) . ?
S O4 1.436(2) . ?
S O2 1.445(2) . ?
S C23 1.817(3) . ?
C23 F3 1.317(3) . ?
C23 F2 1.319(5) . ?
C23 F1 1.321(4) . ?
C24 Cl2 1.743(4) . ?
C24 Cl1 1.760(5) . ?
C24 Cl3 1.791(6) . ?
C24 H24 0.9900 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3N O2 0.87 1.97 2.841(3) 178.1 .
C24 H24 O3 0.99 2.12 3.090(5) 167.1 .
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
O1 Ru C1 C2 -159.04(14) . . . . ?
N1 Ru C1 C2 39.60(18) . . . . ?
N2 Ru C1 C2 123.04(14) . . . . ?
C3 Ru C1 C2 -29.17(15) . . . . ?
C5 Ru C1 C2 -102.73(16) . . . . ?
C6 Ru C1 C2 -131.9(2) . . . . ?
C4 Ru C1 C2 -65.67(16) . . . . ?
O1 Ru C1 C6 -27.2(2) . . . . ?
N1 Ru C1 C6 171.46(13) . . . . ?
N2 Ru C1 C6 -105.11(15) . . . . ?
C3 Ru C1 C6 102.69(17) . . . . ?
C5 Ru C1 C6 29.12(15) . . . . ?
C2 Ru C1 C6 131.9(2) . . . . ?
C4 Ru C1 C6 66.18(16) . . . . ?
O1 Ru C1 C7 87.0(3) . . . . ?
N1 Ru C1 C7 -74.4(3) . . . . ?
N2 Ru C1 C7 9.1(3) . . . . ?
C3 Ru C1 C7 -143.2(3) . . . . ?
C5 Ru C1 C7 143.3(3) . . . . ?
C2 Ru C1 C7 -114.0(3) . . . . ?
C6 Ru C1 C7 114.2(3) . . . . ?
C4 Ru C1 C7 -179.7(3) . . . . ?
C6 C1 C2 C3 0.2(3) . . . . ?
C7 C1 C2 C3 178.6(2) . . . . ?
Ru C1 C2 C3 53.08(19) . . . . ?
C6 C1 C2 Ru -52.92(18) . . . . ?
C7 C1 C2 Ru 125.5(2) . . . . ?
O1 Ru C2 C1 104.8(4) . . . . ?
N1 Ru C2 C1 -152.27(13) . . . . ?
N2 Ru C2 C1 -62.69(15) . . . . ?
C3 Ru C2 C1 132.7(2) . . . . ?
C5 Ru C2 C1 66.62(15) . . . . ?
C6 Ru C2 C1 29.70(14) . . . . ?
C4 Ru C2 C1 104.14(16) . . . . ?
O1 Ru C2 C3 -27.9(5) . . . . ?
N1 Ru C2 C3 75.04(16) . . . . ?
N2 Ru C2 C3 164.62(14) . . . . ?
C5 Ru C2 C3 -66.07(17) . . . . ?
C6 Ru C2 C3 -102.99(17) . . . . ?
C4 Ru C2 C3 -28.55(16) . . . . ?
C1 Ru C2 C3 -132.7(2) . . . . ?
C1 C2 C3 C4 1.3(3) . . . . ?
Ru C2 C3 C4 55.6(2) . . . . ?
C1 C2 C3 Ru -54.3(2) . . . . ?
O1 Ru C3 C4 39.3(2) . . . . ?
N1 Ru C3 C4 116.86(16) . . . . ?
N2 Ru C3 C4 -158.92(15) . . . . ?
C5 Ru C3 C4 -30.23(16) . . . . ?
C2 Ru C3 C4 -133.1(2) . . . . ?
C6 Ru C3 C4 -67.09(17) . . . . ?
C1 Ru C3 C4 -104.55(17) . . . . ?
O1 Ru C3 C2 172.36(12) . . . . ?
N1 Ru C3 C2 -110.08(15) . . . . ?
N2 Ru C3 C2 -25.9(2) . . . . ?
C5 Ru C3 C2 102.83(17) . . . . ?
C6 Ru C3 C2 65.97(16) . . . . ?
C4 Ru C3 C2 133.1(2) . . . . ?
C1 Ru C3 C2 28.51(14) . . . . ?
C2 C3 C4 C5 -1.9(3) . . . . ?
Ru C3 C4 C5 53.49(19) . . . . ?
C2 C3 C4 C8B 175.4(3) . . . . ?
Ru C3 C4 C8B -129.2(2) . . . . ?
C2 C3 C4 C8A 177.9(3) . . . . ?
Ru C3 C4 C8A -126.7(3) . . . . ?
C2 C3 C4 Ru -55.4(2) . . . . ?
O1 Ru C4 C3 -150.99(16) . . . . ?
N1 Ru C4 C3 -69.20(17) . . . . ?
N2 Ru C4 C3 108.9(4) . . . . ?
C5 Ru C4 C3 130.7(2) . . . . ?
C2 Ru C4 C3 28.86(16) . . . . ?
C6 Ru C4 C3 102.21(18) . . . . ?
C1 Ru C4 C3 64.97(17) . . . . ?
O1 Ru C4 C5 78.34(15) . . . . ?
N1 Ru C4 C5 160.13(14) . . . . ?
N2 Ru C4 C5 -21.8(5) . . . . ?
C3 Ru C4 C5 -130.7(2) . . . . ?
C2 Ru C4 C5 -101.81(16) . . . . ?
C6 Ru C4 C5 -28.46(14) . . . . ?
C1 Ru C4 C5 -65.70(15) . . . . ?
O1 Ru C4 C8B -56.4(4) . . . . ?
N1 Ru C4 C8B 25.4(4) . . . . ?
N2 Ru C4 C8B -156.5(4) . . . . ?
C3 Ru C4 C8B 94.6(4) . . . . ?
C5 Ru C4 C8B -134.7(4) . . . . ?
C2 Ru C4 C8B 123.5(4) . . . . ?
C6 Ru C4 C8B -163.2(4) . . . . ?
C1 Ru C4 C8B 159.6(4) . . . . ?
O1 Ru C4 C8A -19.9(3) . . . . ?
N1 Ru C4 C8A 61.9(3) . . . . ?
N2 Ru C4 C8A -120.0(4) . . . . ?
C3 Ru C4 C8A 131.1(4) . . . . ?
C5 Ru C4 C8A -98.2(4) . . . . ?
C2 Ru C4 C8A 160.0(3) . . . . ?
C6 Ru C4 C8A -126.7(3) . . . . ?
C1 Ru C4 C8A -163.9(3) . . . . ?
C3 C4 C5 C6 1.1(3) . . . . ?
C8B C4 C5 C6 -175.3(3) . . . . ?
C8A C4 C5 C6 -178.8(2) . . . . ?
Ru C4 C5 C6 54.3(2) . . . . ?
C3 C4 C5 Ru -53.24(19) . . . . ?
C8B C4 C5 Ru 130.4(4) . . . . ?
C8A C4 C5 Ru 126.9(2) . . . . ?
O1 Ru C5 C6 121.66(15) . . . . ?
N1 Ru C5 C6 -164.91(13) . . . . ?
N2 Ru C5 C6 40.66(18) . . . . ?
C3 Ru C5 C6 -103.33(17) . . . . ?
C2 Ru C5 C6 -65.97(16) . . . . ?
C4 Ru C5 C6 -133.2(2) . . . . ?
C1 Ru C5 C6 -29.48(14) . . . . ?
O1 Ru C5 C4 -105.09(15) . . . . ?
N1 Ru C5 C4 -31.7(2) . . . . ?
N2 Ru C5 C4 173.91(13) . . . . ?
C3 Ru C5 C4 29.91(16) . . . . ?
C2 Ru C5 C4 67.28(16) . . . . ?
C6 Ru C5 C4 133.2(2) . . . . ?
C1 Ru C5 C4 103.76(17) . . . . ?
C4 C5 C6 C1 0.3(3) . . . . ?
Ru C5 C6 C1 54.67(19) . . . . ?
C4 C5 C6 Ru -54.4(2) . . . . ?
C2 C1 C6 C5 -0.9(3) . . . . ?
C7 C1 C6 C5 -179.3(2) . . . . ?
Ru C1 C6 C5 -54.08(19) . . . . ?
C2 C1 C6 Ru 53.14(19) . . . . ?
C7 C1 C6 Ru -125.3(2) . . . . ?
O1 Ru C6 C5 -64.24(16) . . . . ?
N1 Ru C6 C5 91.1(5) . . . . ?
N2 Ru C6 C5 -149.79(14) . . . . ?
C3 Ru C6 C5 65.76(16) . . . . ?
C2 Ru C6 C5 103.08(17) . . . . ?
C4 Ru C6 C5 28.73(15) . . . . ?
C1 Ru C6 C5 132.0(2) . . . . ?
O1 Ru C6 C1 163.72(13) . . . . ?
N1 Ru C6 C1 -40.9(6) . . . . ?
N2 Ru C6 C1 78.17(15) . . . . ?
C3 Ru C6 C1 -66.29(16) . . . . ?
C5 Ru C6 C1 -132.0(2) . . . . ?
C2 Ru C6 C1 -28.96(15) . . . . ?
C4 Ru C6 C1 -103.31(17) . . . . ?
C3 C4 C8A C9A 40.9(6) . . . . ?
C5 C4 C8A C9A -139.3(4) . . . . ?
C8B C4 C8A C9A 46.1(6) . . . . ?
Ru C4 C8A C9A -59.7(5) . . . . ?
C3 C4 C8A C10A -80.0(5) . . . . ?
C5 C4 C8A C10A 99.8(4) . . . . ?
C8B C4 C8A C10A -74.9(7) . . . . ?
Ru C4 C8A C10A 179.4(4) . . . . ?
C3 C4 C8B C9B 141.7(4) . . . . ?
C5 C4 C8B C9B -41.7(6) . . . . ?
C8A C4 C8B C9B -34.4(5) . . . . ?
Ru C4 C8B C9B 64.2(6) . . . . ?
C3 C4 C8B C10B -97.9(5) . . . . ?
C5 C4 C8B C10B 78.7(6) . . . . ?
C8A C4 C8B C10B 86.0(7) . . . . ?
Ru C4 C8B C10B -175.4(4) . . . . ?
N1 Ru O1 C18 2.82(13) . . . . ?
N2 Ru O1 C18 -83.53(14) . . . . ?
C3 Ru O1 C18 86.05(17) . . . . ?
C5 Ru O1 C18 145.80(15) . . . . ?
C2 Ru O1 C18 108.3(4) . . . . ?
C6 Ru O1 C18 178.91(14) . . . . ?
C4 Ru O1 C18 108.98(15) . . . . ?
C1 Ru O1 C18 -163.84(15) . . . . ?
O1 Ru N1 C11 178.88(19) . . . . ?
N2 Ru N1 C11 -97.59(18) . . . . ?
C3 Ru N1 C11 47.5(2) . . . . ?
C5 Ru N1 C11 101.7(2) . . . . ?
C2 Ru N1 C11 11.2(2) . . . . ?
C6 Ru N1 C11 22.5(6) . . . . ?
C4 Ru N1 C11 82.0(2) . . . . ?
C1 Ru N1 C11 -12.0(2) . . . . ?
O1 Ru N1 C19 -1.46(13) . . . . ?
N2 Ru N1 C19 82.06(14) . . . . ?
C3 Ru N1 C19 -132.89(15) . . . . ?
C5 Ru N1 C19 -78.67(18) . . . . ?
C2 Ru N1 C19 -169.18(14) . . . . ?
C6 Ru N1 C19 -157.8(5) . . . . ?
C4 Ru N1 C19 -98.35(15) . . . . ?
C1 Ru N1 C19 167.66(13) . . . . ?
C19 N1 C11 C12 0.8(3) . . . . ?
Ru N1 C11 C12 -179.58(16) . . . . ?
N1 C11 C12 C13 -0.6(4) . . . . ?
C11 C12 C13 C14 -0.6(4) . . . . ?
C12 C13 C14 C15 -178.0(2) . . . . ?
C12 C13 C14 C19 1.6(3) . . . . ?
C19 C14 C15 C16 0.3(4) . . . . ?
C13 C14 C15 C16 179.9(3) . . . . ?
C14 C15 C16 C17 0.3(4) . . . . ?
C15 C16 C17 C18 -0.2(4) . . . . ?
Ru O1 C18 C17 176.83(18) . . . . ?
Ru O1 C18 C19 -3.8(2) . . . . ?
C16 C17 C18 O1 178.7(2) . . . . ?
C16 C17 C18 C19 -0.7(3) . . . . ?
C11 N1 C19 C14 0.3(3) . . . . ?
Ru N1 C19 C14 -179.41(15) . . . . ?
C11 N1 C19 C18 179.68(18) . . . . ?
Ru N1 C19 C18 0.0(2) . . . . ?
C15 C14 C19 N1 178.1(2) . . . . ?
C13 C14 C19 N1 -1.4(3) . . . . ?
C15 C14 C19 C18 -1.2(3) . . . . ?
C13 C14 C19 C18 179.2(2) . . . . ?
O1 C18 C19 N1 2.6(3) . . . . ?
C17 C18 C19 N1 -178.02(19) . . . . ?
O1 C18 C19 C14 -178.03(18) . . . . ?
C17 C18 C19 C14 1.4(3) . . . . ?
O1 Ru N2 C20 -31.79(19) . . . . ?
N1 Ru N2 C20 -111.7(2) . . . . ?
C3 Ru N2 C20 162.0(2) . . . . ?
C5 Ru N2 C20 52.8(2) . . . . ?
C2 Ru N2 C20 145.5(2) . . . . ?
C6 Ru N2 C20 76.5(2) . . . . ?
C4 Ru N2 C20 70.2(5) . . . . ?
C1 Ru N2 C20 113.3(2) . . . . ?
O1 Ru N2 N3 156.37(17) . . . . ?
N1 Ru N2 N3 76.50(17) . . . . ?
C3 Ru N2 N3 -9.9(2) . . . . ?
C5 Ru N2 N3 -119.01(17) . . . . ?
C2 Ru N2 N3 -26.31(19) . . . . ?
C6 Ru N2 N3 -95.39(17) . . . . ?
C4 Ru N2 N3 -101.7(4) . . . . ?
C1 Ru N2 N3 -58.50(17) . . . . ?
C20 N2 N3 C22 0.0(2) . . . . ?
Ru N2 N3 C22 173.46(15) . . . . ?
N3 N2 C20 C21 -0.2(3) . . . . ?
Ru N2 C20 C21 -173.19(16) . . . . ?
N2 C20 C21 C22 0.3(3) . . . . ?
N2 N3 C22 C21 0.2(3) . . . . ?
C20 C21 C22 N3 -0.3(3) . . . . ?
O3 S C23 F3 61.2(3) . . . . ?
O4 S C23 F3 -177.3(3) . . . . ?
O2 S C23 F3 -57.8(3) . . . . ?
O3 S C23 F2 -177.7(3) . . . . ?
O4 S C23 F2 -56.1(3) . . . . ?
O2 S C23 F2 63.3(3) . . . . ?
O3 S C23 F1 -59.0(3) . . . . ?
O4 S C23 F1 62.5(3) . . . . ?
O2 S C23 F1 -178.1(2) . . . . ?
