#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:45:54 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179763 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/59/7005943.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_7005943
loop_
_publ_author_name
'Bratsos, Ioannis'
'Birarda, Giovanni'
'Jedner, Stephanie'
'Zangrando, Ennio'
'Alessio, Enzo'
_publ_section_title
;
 Half-sandwich RuII-[9]aneS3 complexes with dicarboxylate ligands:
 synthesis, characterization and chemical behavior.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4048
_journal_page_last               4058
_journal_paper_doi               10.1039/b707011j
_journal_year                    2007
_chemical_formula_moiety         'C12 H22 O5 Ru S4, K 1+, S O3 C F3 1-'
_chemical_formula_sum            'C13 H22 F3 K O8 Ru S5'
_chemical_formula_weight         663.78
_chemical_name_systematic
;
dimethylsulfoxide,S-methylmalonate,O,O'-(1,4,7-tritiacyclononane,S,S',S'')-
-ruthenium(II) potassium triflate
;
_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                108.11(2)
_cell_angle_beta                 103.24(3)
_cell_angle_gamma                101.69(3)
_cell_formula_units_Z            2
_cell_length_a                   10.247(3)
_cell_length_b                   10.176(3)
_cell_length_c                   12.723(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1172.4(7)
_computing_cell_refinement       'Denzo (Otwinowski & Minor 1997)'
_computing_data_collection       'Nonius Xpress'
_computing_data_reduction
'Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep3/windows (Farrugia,1997)'
_computing_publication_material  'Wingx 1.70.00 (Farrugia, 1999)'
_computing_structure_refinement  'SHELX97 (Sheldrick, 1998)'
_computing_structure_solution    'SHELX97 (Sheldrick, 1998)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.899
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_device_type  'image plate dip1030'
_diffrn_measurement_method       'laser scanner'
_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  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13538
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    1.352
_exptl_absorpt_correction_T_max  0.7913
_exptl_absorpt_correction_T_min  0.1961
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
Cubic fit to sin(theta)/lambda - 24 parameters
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.880
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             668
_refine_diff_density_max         0.935
_refine_diff_density_min         -0.602
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         5030
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0502
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1011P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1427
_refine_ls_wR_factor_ref         0.1484
_reflns_number_gt                3802
_reflns_number_total             5030
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b707011j.txt
_cod_data_source_block           3
_cod_original_cell_volume        1172.5(6)
_cod_database_code               7005943
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 0.00061(3) 0.64607(4) 0.27709(3) 0.04778(14) Uani 1 1 d . . .
S1 S -0.14202(11) 0.54728(12) 0.08795(9) 0.0532(3) Uani 1 1 d . . .
S2 S -0.19465(11) 0.61665(13) 0.33495(10) 0.0578(3) Uani 1 1 d . . .
S3 S -0.00307(12) 0.40944(12) 0.26456(10) 0.0545(3) Uani 1 1 d . . .
S4 S -0.00579(12) 0.87358(12) 0.28995(10) 0.0557(3) Uani 1 1 d . . .
O1 O 0.1363(3) 0.7362(3) 0.4503(2) 0.0565(7) Uani 1 1 d . . .
O2 O 0.1798(3) 0.6814(3) 0.2220(3) 0.0554(7) Uani 1 1 d . . .
O3 O 0.4044(3) 0.7282(4) 0.2414(3) 0.0692(9) Uani 1 1 d . . .
O4 O -0.1378(4) 0.9079(4) 0.2981(3) 0.0724(9) Uani 1 1 d . . .
O5 O 0.3467(4) 0.8473(5) 0.5738(3) 0.0811(11) Uani 1 1 d . . .
C1 C -0.3106(5) 0.5680(6) 0.0996(4) 0.0633(11) Uani 1 1 d . . .
H1A H -0.3101 0.6665 0.1092 0.076 Uiso 1 1 calc R . .
H1B H -0.3831 0.5039 0.0273 0.076 Uiso 1 1 calc R . .
C2 C -0.3478(5) 0.5361(6) 0.1988(4) 0.0654(12) Uani 1 1 d . . .
H2A H -0.3800 0.4322 0.1774 0.079 Uiso 1 1 calc R . .
H2B H -0.4239 0.5747 0.2130 0.079 Uiso 1 1 calc R . .
C3 C -0.1976(5) 0.4629(6) 0.3803(4) 0.0651(12) Uani 1 1 d . . .
H3A H -0.1322 0.4968 0.4583 0.078 Uiso 1 1 calc R . .
H3B H -0.2907 0.4255 0.3840 0.078 Uiso 1 1 calc R . .
C4 C -0.1609(5) 0.3406(5) 0.3018(4) 0.0635(11) Uani 1 1 d . . .
H4A H -0.2394 0.2876 0.2309 0.076 Uiso 1 1 calc R . .
H4B H -0.1439 0.2744 0.3405 0.076 Uiso 1 1 calc R . .
C5 C -0.0612(5) 0.3124(5) 0.1067(4) 0.0592(10) Uani 1 1 d . . .
H5A H 0.0168 0.3347 0.0777 0.071 Uiso 1 1 calc R . .
H5B H -0.0882 0.2091 0.0898 0.071 Uiso 1 1 calc R . .
C6 C -0.1829(5) 0.3498(5) 0.0435(4) 0.0591(10) Uani 1 1 d . . .
H6A H -0.2664 0.3123 0.0614 0.071 Uiso 1 1 calc R . .
H6B H -0.2013 0.3055 -0.0399 0.071 Uiso 1 1 calc R . .
C7 C 0.1334(7) 1.0126(6) 0.4077(5) 0.0828(16) Uani 1 1 d . . .
H7A H 0.1276 1.0045 0.4798 0.124 Uiso 1 1 calc R . .
H7B H 0.1259 1.1054 0.4084 0.124 Uiso 1 1 calc R . .
H7C H 0.2217 1.0029 0.3983 0.124 Uiso 1 1 calc R . .
C8 C 0.0298(6) 0.9116(6) 0.1702(5) 0.0767(14) Uani 1 1 d . . .
H8A H -0.0392 0.8431 0.0989 0.115 Uiso 1 1 calc R . .
H8B H 0.1214 0.9045 0.1688 0.115 Uiso 1 1 calc R . .
H8C H 0.0262 1.0077 0.1782 0.115 Uiso 1 1 calc R . .
C9 C 0.2712(5) 0.7635(5) 0.4786(4) 0.0590(10) Uani 1 1 d . . .
C10 C 0.3340(5) 0.6722(6) 0.3941(4) 0.0595(11) Uani 1 1 d . . .
H10 H 0.2832 0.5707 0.3739 0.071 Uiso 1 1 calc R . .
C11 C 0.3075(4) 0.6990(5) 0.2788(4) 0.0535(9) Uani 1 1 d . . .
C12 C 0.4854(6) 0.6902(9) 0.4495(5) 0.096(2) Uani 1 1 d . . .
H12A H 0.5199 0.6319 0.3936 0.143 Uiso 1 1 calc R . .
H12B H 0.4948 0.6603 0.5146 0.143 Uiso 1 1 calc R . .
H12C H 0.5385 0.7900 0.4757 0.143 Uiso 1 1 calc R . .
S20 S 0.37968(15) 0.11267(15) 0.07233(12) 0.0686(3) Uani 1 1 d . . .
O6 O 0.3484(8) -0.0082(6) 0.1023(7) 0.142(2) Uani 1 1 d . . .
O7 O 0.3214(15) 0.1047(14) -0.0307(6) 0.288(8) Uani 1 1 d . . .
O8 O 0.5216(7) 0.1690(7) 0.1139(9) 0.201(4) Uani 1 1 d . . .
C20 C 0.3162(7) 0.2406(8) 0.1657(6) 0.0846(17) Uani 1 1 d . . .
F1 F 0.1854(6) 0.1913(6) 0.1445(8) 0.190(3) Uani 1 1 d . . .
F2 F 0.3233(6) 0.3591(4) 0.1417(5) 0.1413(19) Uani 1 1 d . . .
F3 F 0.3805(12) 0.2823(11) 0.2661(4) 0.286(6) Uani 1 1 d . . .
K1 K 0.59438(11) 0.93991(12) 0.22843(10) 0.0634(3) Uani 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'
O O 0.0106 0.0060 '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'
Ru Ru -1.2594 0.8363 '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'
K K 0.2009 0.2494 '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 O2 88.14(12) . . ?
O1 Ru S2 92.47(9) . . ?
O2 Ru S2 177.46(9) . . ?
O1 Ru S4 88.78(10) . . ?
O2 Ru S4 88.25(9) . . ?
S2 Ru S4 89.29(5) . . ?
O1 Ru S1 178.64(8) . . ?
O2 Ru S1 90.58(9) . . ?
S2 Ru S1 88.82(5) . . ?
S4 Ru S1 91.67(5) . . ?
O1 Ru S3 91.89(10) . . ?
O2 Ru S3 94.26(9) . . ?
S2 Ru S3 88.19(5) . . ?
S4 Ru S3 177.42(4) . . ?
S1 Ru S3 87.72(5) . . ?
C1 S1 C6 99.5(2) . . ?
C1 S1 Ru 103.47(17) . . ?
C6 S1 Ru 106.79(16) . . ?
C3 S2 C2 101.4(2) . . ?
C3 S2 Ru 103.89(17) . . ?
C2 S2 Ru 106.06(17) . . ?
C5 S3 C4 101.5(2) . . ?
C5 S3 Ru 101.14(15) . . ?
C4 S3 Ru 105.18(17) . . ?
O4 S4 C7 107.0(3) . . ?
O4 S4 C8 106.8(3) . . ?
C7 S4 C8 100.3(3) . . ?
O4 S4 Ru 116.54(16) . . ?
C7 S4 Ru 113.1(2) . . ?
C8 S4 Ru 111.6(2) . . ?
C9 O1 Ru 124.1(3) . . ?
C11 O2 Ru 127.6(3) . . ?
C11 O3 K1 145.6(3) . . ?
S4 O4 K1 159.7(2) . 1_455 ?
C9 O5 K1 154.1(4) . 2_676 ?
C2 C1 S1 114.3(3) . . ?
C1 C2 S2 111.7(3) . . ?
C4 C3 S2 114.7(3) . . ?
C3 C4 S3 111.2(3) . . ?
C6 C5 S3 113.2(3) . . ?
C5 C6 S1 109.8(3) . . ?
O5 C9 O1 121.4(4) . . ?
O5 C9 C10 119.5(4) . . ?
O1 C9 C10 118.6(4) . . ?
C12 C10 C9 112.5(4) . . ?
C12 C10 C11 112.6(4) . . ?
C9 C10 C11 111.6(4) . . ?
O3 C11 O2 122.0(4) . . ?
O3 C11 C10 120.3(4) . . ?
O2 C11 C10 117.7(4) . . ?
O7 S20 O8 115.9(8) . . ?
O7 S20 O6 120.2(7) . . ?
O8 S20 O6 106.0(5) . . ?
O7 S20 C20 105.0(4) . . ?
O8 S20 C20 104.7(4) . . ?
O6 S20 C20 103.2(3) . . ?
O7 S20 K1 141.3(3) . 1_545 ?
O8 S20 K1 59.9(4) . 1_545 ?
O6 S20 K1 46.1(3) . 1_545 ?
C20 S20 K1 113.2(2) . 1_545 ?
O7 S20 K1 32.3(5) . 2_665 ?
O8 S20 K1 87.8(5) . 2_665 ?
O6 S20 K1 119.0(3) . 2_665 ?
C20 S20 K1 130.8(2) . 2_665 ?
K1 S20 K1 114.13(5) 1_545 2_665 ?
S20 O6 K1 113.6(4) . 1_545 ?
S20 O7 K1 133.4(7) . 2_665 ?
S20 O8 K1 98.8(4) . 1_545 ?
F3 C20 F1 113.2(8) . . ?
F3 C20 F2 105.2(8) . . ?
F1 C20 F2 101.1(6) . . ?
F3 C20 S20 113.6(5) . . ?
F1 C20 S20 110.6(6) . . ?
F2 C20 S20 112.4(5) . . ?
O5 K1 O3 103.60(14) 2_676 . ?
O5 K1 O7 136.1(3) 2_676 2_665 ?
O3 K1 O7 120.2(3) . 2_665 ?
O5 K1 O4 90.21(13) 2_676 1_655 ?
O3 K1 O4 109.71(12) . 1_655 ?
O7 K1 O4 76.1(2) 2_665 1_655 ?
O5 K1 O6 97.88(17) 2_676 1_565 ?
O3 K1 O6 83.40(15) . 1_565 ?
O7 K1 O6 87.5(2) 2_665 1_565 ?
O4 K1 O6 162.62(15) 1_655 1_565 ?
O5 K1 O8 84.80(19) 2_676 1_565 ?
O3 K1 O8 124.90(14) . 1_565 ?
O7 K1 O8 70.7(2) 2_665 1_565 ?
O4 K1 O8 124.82(13) 1_655 1_565 ?
O6 K1 O8 41.62(16) 1_565 1_565 ?
O5 K1 S20 91.58(10) 2_676 1_565 ?
O3 K1 S20 103.64(9) . 1_565 ?
O7 K1 S20 78.70(15) 2_665 1_565 ?
O4 K1 S20 145.16(9) 1_655 1_565 ?
O6 K1 S20 20.29(12) 1_565 1_565 ?
O8 K1 S20 21.33(11) 1_565 1_565 ?
O5 K1 S20 138.06(11) 2_676 2_665 ?
O3 K1 S20 115.53(10) . 2_665 ?
O7 K1 S20 14.3(2) 2_665 2_665 ?
O4 K1 S20 90.34(9) 1_655 2_665 ?
O6 K1 S20 73.36(13) 1_565 2_665 ?
O8 K1 S20 61.12(15) 1_565 2_665 ?
S20 K1 S20 65.87(5) 1_565 2_665 ?
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 2.110(3) . ?
Ru O2 2.115(3) . ?
Ru S2 2.2812(13) . ?
Ru S4 2.2851(14) . ?
Ru S1 2.2863(15) . ?
Ru S3 2.3552(14) . ?
S1 C1 1.815(5) . ?
S1 C6 1.838(5) . ?
S2 C3 1.826(5) . ?
S2 C2 1.867(5) . ?
S3 C5 1.828(4) . ?
S3 C4 1.852(5) . ?
S4 O4 1.482(4) . ?
S4 C7 1.779(6) . ?
S4 C8 1.780(6) . ?
O1 C9 1.293(5) . ?
O2 C11 1.288(5) . ?
O3 C11 1.219(5) . ?
O3 K1 2.670(4) . ?
O4 K1 2.801(4) 1_455 ?
O5 C9 1.206(5) . ?
O5 K1 2.603(4) 2_676 ?
C1 C2 1.505(7) . ?
C3 C4 1.509(7) . ?
C5 C6 1.507(7) . ?
C9 C10 1.539(6) . ?
C10 C12 1.497(7) . ?
C10 C11 1.548(6) . ?
S20 O7 1.280(7) . ?
S20 O8 1.358(7) . ?
S20 O6 1.396(6) . ?
S20 C20 1.807(6) . ?
S20 K1 3.689(2) 1_545 ?
S20 K1 3.775(2) 2_665 ?
O6 K1 2.901(7) 1_545 ?
O7 K1 2.779(8) 2_665 ?
O8 K1 3.229(10) 1_545 ?
C20 F3 1.188(8) . ?
C20 F1 1.264(8) . ?
C20 F2 1.326(8) . ?
K1 O5 2.603(4) 2_676 ?
K1 O7 2.779(8) 2_665 ?
K1 O4 2.801(4) 1_655 ?
K1 O6 2.901(7) 1_565 ?
K1 O8 3.229(10) 1_565 ?
K1 S20 3.689(2) 1_565 ?
K1 S20 3.775(2) 2_665 ?
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 S1 C1 -178(100) . . . . ?
O2 Ru S1 C1 -157.7(2) . . . . ?
S2 Ru S1 C1 19.81(18) . . . . ?
S4 Ru S1 C1 -69.44(18) . . . . ?
S3 Ru S1 C1 108.04(18) . . . . ?
O1 Ru S1 C6 77(4) . . . . ?
O2 Ru S1 C6 97.87(19) . . . . ?
S2 Ru S1 C6 -84.60(17) . . . . ?
S4 Ru S1 C6 -173.86(17) . . . . ?
S3 Ru S1 C6 3.63(17) . . . . ?
O1 Ru S2 C3 -74.2(2) . . . . ?
O2 Ru S2 C3 -178(39) . . . . ?
S4 Ru S2 C3 -162.93(18) . . . . ?
S1 Ru S2 C3 105.38(18) . . . . ?
S3 Ru S2 C3 17.63(18) . . . . ?
O1 Ru S2 C2 179.4(2) . . . . ?
O2 Ru S2 C2 75.5(19) . . . . ?
S4 Ru S2 C2 90.65(19) . . . . ?
S1 Ru S2 C2 -1.04(18) . . . . ?
S3 Ru S2 C2 -88.79(19) . . . . ?
O1 Ru S3 C5 -160.02(19) . . . . ?
O2 Ru S3 C5 -71.75(19) . . . . ?
S2 Ru S3 C5 107.56(18) . . . . ?
S4 Ru S3 C5 95.1(9) . . . . ?
S1 Ru S3 C5 18.67(18) . . . . ?
O1 Ru S3 C4 94.65(19) . . . . ?
O2 Ru S3 C4 -177.08(18) . . . . ?
S2 Ru S3 C4 2.23(17) . . . . ?
S4 Ru S3 C4 -10.3(9) . . . . ?
S1 Ru S3 C4 -86.66(17) . . . . ?
O1 Ru S4 O4 -107.2(2) . . . . ?
O2 Ru S4 O4 164.6(2) . . . . ?
S2 Ru S4 O4 -14.71(19) . . . . ?
S1 Ru S4 O4 74.09(19) . . . . ?
S3 Ru S4 O4 -2.2(10) . . . . ?
O1 Ru S4 C7 17.4(3) . . . . ?
O2 Ru S4 C7 -70.7(3) . . . . ?
S2 Ru S4 C7 109.9(3) . . . . ?
S1 Ru S4 C7 -161.3(3) . . . . ?
S3 Ru S4 C7 122.4(9) . . . . ?
O1 Ru S4 C8 129.7(2) . . . . ?
O2 Ru S4 C8 41.5(2) . . . . ?
S2 Ru S4 C8 -137.8(2) . . . . ?
S1 Ru S4 C8 -49.0(2) . . . . ?
S3 Ru S4 C8 -125.3(9) . . . . ?
O2 Ru O1 C9 -10.9(4) . . . . ?
S2 Ru O1 C9 171.6(4) . . . . ?
S4 Ru O1 C9 -99.2(4) . . . . ?
S1 Ru O1 C9 10(4) . . . . ?
S3 Ru O1 C9 83.3(4) . . . . ?
O1 Ru O2 C11 20.9(4) . . . . ?
S2 Ru O2 C11 124.9(18) . . . . ?
S4 Ru O2 C11 109.7(4) . . . . ?
S1 Ru O2 C11 -158.6(4) . . . . ?
S3 Ru O2 C11 -70.9(4) . . . . ?
C7 S4 O4 K1 139.2(7) . . . 1_455 ?
C8 S4 O4 K1 32.4(7) . . . 1_455 ?
Ru S4 O4 K1 -93.1(6) . . . 1_455 ?
C6 S1 C1 C2 68.7(4) . . . . ?
Ru S1 C1 C2 -41.3(4) . . . . ?
S1 C1 C2 S2 43.1(5) . . . . ?
C3 S2 C2 C1 -131.4(4) . . . . ?
Ru S2 C2 C1 -23.2(4) . . . . ?
C2 S2 C3 C4 68.4(4) . . . . ?
Ru S2 C3 C4 -41.5(4) . . . . ?
S2 C3 C4 S3 46.1(5) . . . . ?
C5 S3 C4 C3 -132.1(4) . . . . ?
Ru S3 C4 C3 -27.1(4) . . . . ?
C4 S3 C5 C6 62.9(4) . . . . ?
Ru S3 C5 C6 -45.3(4) . . . . ?
S3 C5 C6 S1 51.9(4) . . . . ?
C1 S1 C6 C5 -138.7(3) . . . . ?
Ru S1 C6 C5 -31.4(3) . . . . ?
K1 O5 C9 O1 -19.8(12) 2_676 . . . ?
K1 O5 C9 C10 168.2(6) 2_676 . . . ?
Ru O1 C9 O5 160.4(4) . . . . ?
Ru O1 C9 C10 -27.5(6) . . . . ?
O5 C9 C10 C12 6.2(7) . . . . ?
O1 C9 C10 C12 -166.1(5) . . . . ?
O5 C9 C10 C11 -121.6(5) . . . . ?
O1 C9 C10 C11 66.2(6) . . . . ?
K1 O3 C11 O2 87.3(7) . . . . ?
K1 O3 C11 C10 -96.6(6) . . . . ?
Ru O2 C11 O3 -175.0(3) . . . . ?
Ru O2 C11 C10 8.8(6) . . . . ?
C12 C10 C11 O3 1.4(7) . . . . ?
C9 C10 C11 O3 129.1(5) . . . . ?
C12 C10 C11 O2 177.6(5) . . . . ?
C9 C10 C11 O2 -54.7(5) . . . . ?
O7 S20 O6 K1 133.9(5) . . . 1_545 ?
O8 S20 O6 K1 0.1(5) . . . 1_545 ?
C20 S20 O6 K1 -109.7(3) . . . 1_545 ?
K1 S20 O6 K1 96.6(3) 2_665 . . 1_545 ?
O8 S20 O7 K1 32.1(12) . . . 2_665 ?
O6 S20 O7 K1 -97.5(12) . . . 2_665 ?
C20 S20 O7 K1 147.1(9) . . . 2_665 ?
K1 S20 O7 K1 -41.4(19) 1_545 . . 2_665 ?
O7 S20 O8 K1 -136.2(5) . . . 1_545 ?
O6 S20 O8 K1 0.0(5) . . . 1_545 ?
C20 S20 O8 K1 108.6(3) . . . 1_545 ?
K1 S20 O8 K1 -119.7(2) 2_665 . . 1_545 ?
O7 S20 C20 F3 -166.1(11) . . . . ?
O8 S20 C20 F3 -43.5(10) . . . . ?
O6 S20 C20 F3 67.3(9) . . . . ?
K1 S20 C20 F3 19.7(9) 1_545 . . . ?
K1 S20 C20 F3 -143.5(8) 2_665 . . . ?
O7 S20 C20 F1 65.4(9) . . . . ?
O8 S20 C20 F1 -172.0(7) . . . . ?
O6 S20 C20 F1 -61.3(7) . . . . ?
K1 S20 C20 F1 -108.9(5) 1_545 . . . ?
K1 S20 C20 F1 87.9(6) 2_665 . . . ?
O7 S20 C20 F2 -46.8(9) . . . . ?
O8 S20 C20 F2 75.8(7) . . . . ?
O6 S20 C20 F2 -173.4(6) . . . . ?
K1 S20 C20 F2 139.0(4) 1_545 . . . ?
K1 S20 C20 F2 -24.2(7) 2_665 . . . ?
C11 O3 K1 O5 33.0(6) . . . 2_676 ?
C11 O3 K1 O7 -146.8(6) . . . 2_665 ?
C11 O3 K1 O4 128.2(5) . . . 1_655 ?
C11 O3 K1 O6 -63.6(6) . . . 1_565 ?
C11 O3 K1 O8 -60.2(6) . . . 1_565 ?
C11 O3 K1 S20 -62.0(6) . . . 1_565 ?
C11 O3 K1 S20 -131.5(5) . . . 2_665 ?
