#------------------------------------------------------------------------------
#$Date: 2018-09-24 09:49:13 +0300 (Mon, 24 Sep 2018) $
#$Revision: 211137 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/40/1544015.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_1544015
loop_
_publ_author_name
'Mathiyazhagan Ulaganatha Raja'
'Jiri Tauchman'
'Bruno Therrien'
'Georg Suss-Fink'
'Tina Riedel'
'Paul J. Dyson'
_publ_section_title
;
 Arene ruthenium and pentamethylcyclopentadienyl rhodium and iridium
 complexes containing N,O-chelating ligands derived from piroxicam:
 Synthesis, molecular structure and cytotoxicity
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              479
_journal_page_last               483
_journal_paper_doi               10.1016/j.ica.2013.08.013
_journal_volume                  409B
_journal_year                    2014
_chemical_formula_moiety         'C25 H26 Cl N3 O4 Ru S'
_chemical_formula_sum            'C25 H26 Cl N3 O4 Ru S'
_chemical_formula_weight         601.07
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                98.522(7)
_cell_angle_beta                 102.916(7)
_cell_angle_gamma                92.937(7)
_cell_formula_units_Z            2
_cell_length_a                   7.3759(6)
_cell_length_b                   12.5195(11)
_cell_length_c                   13.1527(11)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.85
_cell_measurement_theta_min      2.00
_cell_volume                     1166.26(18)
_computing_cell_refinement       'CELL (Stoe IPDS Software, 2000)'
_computing_data_collection       'EXPOSE (Stoe IPDS Software, 2000)'
_computing_data_reduction        'INTEGRATE (Stoe IPDS Software, 2000)'
_computing_molecular_graphics    'ORTEP (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       'phi oscillation'
_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  0.0781
_diffrn_reflns_av_sigmaI/netI    0.0523
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22765
_diffrn_reflns_theta_full        29.25
_diffrn_reflns_theta_max         29.25
_diffrn_reflns_theta_min         1.61
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.916
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.779
_refine_diff_density_min         -1.224
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         6311
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0423
_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)+(0.0311P)²+1.7457P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0890
_refine_ls_wR_factor_ref         0.0928
_reflns_number_gt                5471
_reflns_number_total             6311
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2014-409B-479-483-1.cif
_cod_data_source_block           d:complex2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_journal_paper_doi' value
'http://dx.doi.org/10.1016/j.ica.2013.08.013' was changed to
'10.1016/j.ica.2013.08.013'.

Automatic conversion script
Id: cif_fix_values 6433 2018-09-21 13:16:33Z andrius 
;
_cod_original_cell_volume        1166.26(17)
_cod_database_code               1544015
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
C2' C 0.7171(4) 0.2065(2) 0.6499(2) 0.0236(5) Uani 1 1 d . . .
C3' C 0.6556(4) 0.2660(3) 0.5694(2) 0.0292(6) Uani 1 1 d . . .
H3' H 0.6229 0.2319 0.4992 0.035 Uiso 1 1 calc R . .
C4' C 0.6437(4) 0.3738(3) 0.5939(3) 0.0325(7) Uani 1 1 d . . .
H4' H 0.6001 0.4142 0.5409 0.039 Uiso 1 1 calc R . .
C5' C 0.6972(4) 0.4235(2) 0.6987(3) 0.0314(6) Uani 1 1 d . . .
H5' H 0.6951 0.4979 0.7172 0.038 Uiso 1 1 calc R . .
C6' C 0.7526(4) 0.3605(2) 0.7736(2) 0.0278(6) Uani 1 1 d . . .
H6' H 0.7880 0.3937 0.8440 0.033 Uiso 1 1 calc R . .
C3 C 0.8428(4) -0.0735(2) 0.6193(2) 0.0239(5) Uani 1 1 d . . .
C4 C 0.7845(4) -0.0997(2) 0.5092(2) 0.0258(6) Uani 1 1 d . . .
C5 C 0.8477(4) -0.4004(3) 0.4663(2) 0.0296(6) Uani 1 1 d . . .
H5 H 0.8607 -0.4567 0.5055 0.036 Uiso 1 1 calc R . .
C6 C 0.8439(5) -0.4200(3) 0.3597(2) 0.0319(6) Uani 1 1 d . . .
H6 H 0.8533 -0.4896 0.3262 0.038 Uiso 1 1 calc R . .
C7 C 0.8261(4) -0.3353(3) 0.3039(2) 0.0304(6) Uani 1 1 d . . .
H7 H 0.8249 -0.3479 0.2323 0.036 Uiso 1 1 calc R . .
C8 C 0.8101(4) -0.2323(2) 0.3518(2) 0.0270(6) Uani 1 1 d . . .
H8 H 0.7977 -0.1762 0.3123 0.032 Uiso 1 1 calc R . .
C9 C 0.8122(4) -0.2111(2) 0.4585(2) 0.0246(5) Uani 1 1 d . . .
C10 C 0.8323(4) -0.2975(2) 0.5138(2) 0.0256(6) Uani 1 1 d . . .
C11 C 1.1410(5) -0.1360(3) 0.6968(3) 0.0343(7) Uani 1 1 d . . .
H11A H 1.1734 -0.1397 0.6297 0.051 Uiso 1 1 calc R . .
H11B H 1.1934 -0.1934 0.7315 0.051 Uiso 1 1 calc R . .
H11C H 1.1897 -0.0674 0.7398 0.051 Uiso 1 1 calc R . .
C14 C 0.8251(4) 0.0283(2) 0.6767(2) 0.0223(5) Uani 1 1 d . . .
C15 C 0.6604(4) 0.2537(2) 0.9909(2) 0.0237(5) Uani 1 1 d . . .
C16 C 0.5287(4) 0.2025(2) 0.8992(2) 0.0257(6) Uani 1 1 d . . .
H16 H 0.4451 0.2444 0.8623 0.031 Uiso 1 1 calc R . .
C17 C 0.5192(4) 0.0920(2) 0.8619(2) 0.0280(6) Uani 1 1 d . . .
H17 H 0.4290 0.0610 0.8018 0.034 Uiso 1 1 calc R . .
C18 C 0.6462(4) 0.0270(2) 0.9151(2) 0.0277(6) Uani 1 1 d . . .
C19 C 0.7806(4) 0.0769(2) 1.0060(2) 0.0271(6) Uani 1 1 d . . .
H19 H 0.8639 0.0350 1.0430 0.033 Uiso 1 1 calc R . .
C20 C 0.7903(4) 0.1884(2) 1.0414(2) 0.0248(5) Uani 1 1 d . . .
H20 H 0.8843 0.2200 1.0993 0.030 Uiso 1 1 calc R . .
C21 C 0.6578(4) 0.3725(2) 1.0327(2) 0.0277(6) Uani 1 1 d . . .
H21 H 0.5931 0.4064 0.9737 0.033 Uiso 1 1 calc R . .
C22 C 0.6464(5) -0.0894(3) 0.8722(3) 0.0361(7) Uani 1 1 d . . .
H22A H 0.5707 -0.1321 0.9046 0.054 Uiso 1 1 calc R . .
H22B H 0.7719 -0.1101 0.8872 0.054 Uiso 1 1 calc R . .
H22C H 0.5966 -0.1013 0.7971 0.054 Uiso 1 1 calc R . .
C23 C 0.5433(5) 0.3839(3) 1.1160(3) 0.0366(7) Uani 1 1 d . . .
H23A H 0.5977 0.3465 1.1724 0.055 Uiso 1 1 calc R . .
H23B H 0.4177 0.3532 1.0847 0.055 Uiso 1 1 calc R . .
H23C H 0.5422 0.4593 1.1434 0.055 Uiso 1 1 calc R . .
C24 C 0.8487(5) 0.4320(3) 1.0745(3) 0.0347(7) Uani 1 1 d . . .
H24A H 0.8373 0.5087 1.0856 0.052 Uiso 1 1 calc R . .
H24B H 0.9237 0.4150 1.0242 0.052 Uiso 1 1 calc R . .
H24C H 0.9068 0.4103 1.1402 0.052 Uiso 1 1 calc R . .
Cl1 Cl 1.10851(10) 0.24463(6) 0.92714(6) 0.03077(16) Uani 1 1 d . . .
N1' N 0.7592(3) 0.25247(19) 0.75132(19) 0.0229(5) Uani 1 1 d . . .
N2 N 0.9385(3) -0.14745(19) 0.68048(18) 0.0247(5) Uani 1 1 d . . .
N16 N 0.7318(4) 0.0983(2) 0.61961(19) 0.0265(5) Uani 1 1 d . . .
O1S O 0.6500(3) -0.26761(19) 0.65963(17) 0.0350(5) Uani 1 1 d . . .
O2S O 0.9557(4) -0.33910(18) 0.70242(17) 0.0375(5) Uani 1 1 d . . .
O15 O 0.8950(3) 0.05143(16) 0.77515(15) 0.0234(4) Uani 1 1 d . . .
O17 O 0.7061(3) -0.03918(18) 0.44847(16) 0.0322(5) Uani 1 1 d . . .
H17O H 0.6937 0.0189 0.4832 0.048 Uiso 1 1 calc R . .
Ru1 Ru 0.79762(3) 0.164512(18) 0.877188(17) 0.02014(7) Uani 1 1 d . . .
S1 S 0.83651(11) -0.26937(6) 0.64811(6) 0.02731(15) 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'
Cl Cl 0.1484 0.1585 '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'
Ru Ru -1.2594 0.8363 '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'
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
N1' C2' N16 121.8(2) . .
N1' C2' C3' 121.6(3) . .
N16 C2' C3' 116.6(3) . .
C4' C3' C2' 119.5(3) . .
C4' C3' H3' 120.2 . .
C2' C3' H3' 120.2 . .
C3' C4' C5' 119.3(3) . .
C3' C4' H4' 120.3 . .
C5' C4' H4' 120.3 . .
C6' C5' C4' 118.2(3) . .
C6' C5' H5' 120.9 . .
C4' C5' H5' 120.9 . .
N1' C6' C5' 123.4(3) . .
N1' C6' H6' 118.3 . .
C5' C6' H6' 118.3 . .
C4 C3 C14 123.5(3) . .
C4 C3 N2 121.0(3) . .
C14 C3 N2 115.4(2) . .
O17 C4 C3 125.8(3) . .
O17 C4 C9 116.3(2) . .
C3 C4 C9 117.8(2) . .
C10 C5 C6 119.5(3) . .
C10 C5 H5 120.3 . .
C6 C5 H5 120.3 . .
C7 C6 C5 119.1(3) . .
C7 C6 H6 120.5 . .
C5 C6 H6 120.5 . .
C8 C7 C6 121.2(3) . .
C8 C7 H7 119.4 . .
C6 C7 H7 119.4 . .
C7 C8 C9 120.6(3) . .
C7 C8 H8 119.7 . .
C9 C8 H8 119.7 . .
C8 C9 C10 117.3(3) . .
C8 C9 C4 120.4(3) . .
C10 C9 C4 122.2(3) . .
C5 C10 C9 122.3(3) . .
C5 C10 S1 120.9(2) . .
C9 C10 S1 116.8(2) . .
N2 C11 H11A 109.5 . .
N2 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
N2 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
O15 C14 N16 123.2(3) . .
O15 C14 C3 121.0(2) . .
N16 C14 C3 115.8(2) . .
C20 C15 C16 116.8(3) . .
C20 C15 C21 122.4(3) . .
C16 C15 C21 120.8(3) . .
C20 C15 Ru1 69.41(16) . .
C16 C15 Ru1 68.76(16) . .
C21 C15 Ru1 133.8(2) . .
C17 C16 C15 122.5(3) . .
C17 C16 Ru1 71.96(17) . .
C15 C16 Ru1 73.19(16) . .
C17 C16 H16 118.7 . .
C15 C16 H16 118.7 . .
Ru1 C16 H16 128.5 . .
C16 C17 C18 120.0(3) . .
C16 C17 Ru1 70.22(16) . .
C18 C17 Ru1 72.07(16) . .
C16 C17 H17 120.0 . .
C18 C17 H17 120.0 . .
Ru1 C17 H17 130.2 . .
C17 C18 C19 118.3(3) . .
C17 C18 C22 120.6(3) . .
C19 C18 C22 120.9(3) . .
C17 C18 Ru1 70.05(16) . .
C19 C18 Ru1 70.74(16) . .
C22 C18 Ru1 127.4(2) . .
C20 C19 C18 121.0(3) . .
C20 C19 Ru1 70.21(16) . .
C18 C19 Ru1 71.50(17) . .
C20 C19 H19 119.5 . .
C18 C19 H19 119.5 . .
Ru1 C19 H19 131.7 . .
C19 C20 C15 121.2(3) . .
C19 C20 Ru1 72.08(17) . .
C15 C20 Ru1 72.73(16) . .
C19 C20 H20 119.4 . .
C15 C20 H20 119.4 . .
Ru1 C20 H20 128.0 . .
C24 C21 C15 114.0(3) . .
C24 C21 C23 111.3(3) . .
C15 C21 C23 109.1(3) . .
C24 C21 H21 107.4 . .
C15 C21 H21 107.4 . .
C23 C21 H21 107.4 . .
C18 C22 H22A 109.5 . .
C18 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C18 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C21 C23 H23A 109.5 . .
C21 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C21 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C21 C24 H24A 109.5 . .
C21 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C21 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C2' N1' C6' 117.8(2) . .
C2' N1' Ru1 123.67(19) . .
C6' N1' Ru1 118.0(2) . .
C3 N2 C11 114.7(2) . .
C3 N2 S1 112.51(19) . .
C11 N2 S1 117.1(2) . .
C14 N16 C2' 128.6(2) . .
C14 O15 Ru1 124.23(18) . .
C4 O17 H17O 109.5 . .
O15 Ru1 N1' 84.05(8) . .
O15 Ru1 C16 135.11(10) . .
N1' Ru1 C16 88.96(10) . .
O15 Ru1 C20 136.41(9) . .
N1' Ru1 C20 138.72(10) . .
C16 Ru1 C20 68.23(11) . .
O15 Ru1 C17 100.84(10) . .
N1' Ru1 C17 102.05(11) . .
C16 Ru1 C17 37.82(11) . .
C20 Ru1 C17 81.04(11) . .
O15 Ru1 C19 102.21(10) . .
N1' Ru1 C19 168.90(10) . .
C16 Ru1 C19 80.13(11) . .
C20 Ru1 C19 37.71(11) . .
C17 Ru1 C19 67.96(12) . .
O15 Ru1 C18 86.25(10) . .
N1' Ru1 C18 135.28(11) . .
C16 Ru1 C18 68.30(11) . .
C20 Ru1 C18 68.63(11) . .
C17 Ru1 C18 37.87(11) . .
C19 Ru1 C18 37.76(12) . .
O15 Ru1 C15 167.66(9) . .
N1' Ru1 C15 104.31(10) . .
C16 Ru1 C15 38.05(10) . .
C20 Ru1 C15 37.86(10) . .
C17 Ru1 C15 68.81(11) . .
C19 Ru1 C15 68.12(11) . .
C18 Ru1 C15 81.43(11) . .
O15 Ru1 Cl1 85.39(6) . .
N1' Ru1 Cl1 86.75(7) . .
C16 Ru1 Cl1 138.51(8) . .
C20 Ru1 Cl1 88.72(8) . .
C17 Ru1 Cl1 169.62(8) . .
C19 Ru1 Cl1 102.76(8) . .
C18 Ru1 Cl1 135.76(9) . .
C15 Ru1 Cl1 103.91(8) . .
O1S S1 O2S 118.90(15) . .
O1S S1 N2 109.33(14) . .
O2S S1 N2 107.98(14) . .
O1S S1 C10 108.55(14) . .
O2S S1 C10 108.97(14) . .
N2 S1 C10 101.74(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C2' N1' 1.333(4) .
C2' N16 1.372(4) .
C2' C3' 1.392(4) .
C3' C4' 1.352(4) .
C3' H3' 0.9300 .
C4' C5' 1.386(5) .
C4' H4' 0.9300 .
C5' C6' 1.357(4) .
C5' H5' 0.9300 .
C6' N1' 1.346(4) .
C6' H6' 0.9300 .
C3 C4 1.399(4) .
C3 C14 1.410(4) .
C3 N2 1.427(3) .
C4 O17 1.251(3) .
C4 C9 1.498(4) .
C5 C10 1.368(4) .
C5 C6 1.380(4) .
C5 H5 0.9300 .
C6 C7 1.372(4) .
C6 H6 0.9300 .
C7 C8 1.371(4) .
C7 H7 0.9300 .
C8 C9 1.386(4) .
C8 H8 0.9300 .
C9 C10 1.386(4) .
C10 S1 1.743(3) .
C11 N2 1.457(4) .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C14 O15 1.266(3) .
C14 N16 1.352(3) .
C15 C20 1.409(4) .
C15 C16 1.412(4) .
C15 C21 1.510(4) .
C15 Ru1 2.192(3) .
C16 C17 1.391(4) .
C16 Ru1 2.135(3) .
C16 H16 0.9300 .
C17 C18 1.409(4) .
C17 Ru1 2.157(3) .
C17 H17 0.9300 .
C18 C19 1.410(4) .
C18 C22 1.483(4) .
C18 Ru1 2.183(3) .
C19 C20 1.397(4) .
C19 Ru1 2.173(3) .
C19 H19 0.9300 .
C20 Ru1 2.149(3) .
C20 H20 0.9300 .
C21 C24 1.505(4) .
C21 C23 1.522(4) .
C21 H21 0.9800 .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
Cl1 Ru1 2.3646(7) .
N1' Ru1 2.097(2) .
N2 S1 1.620(2) .
O1S S1 1.418(2) .
O2S S1 1.424(2) .
O15 Ru1 2.0719(19) .
O17 H17O 0.8200 .
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
N1' C2' C3' C4' 2.2(5) . . . .
N16 C2' C3' C4' -178.0(3) . . . .
C2' C3' C4' C5' 1.5(5) . . . .
C3' C4' C5' C6' -2.7(5) . . . .
C4' C5' C6' N1' 0.3(5) . . . .
C14 C3 C4 O17 -2.1(5) . . . .
N2 C3 C4 O17 -177.2(3) . . . .
C14 C3 C4 C9 179.9(3) . . . .
N2 C3 C4 C9 4.8(4) . . . .
C10 C5 C6 C7 0.5(5) . . . .
C5 C6 C7 C8 -0.7(5) . . . .
C6 C7 C8 C9 0.2(5) . . . .
C7 C8 C9 C10 0.4(4) . . . .
C7 C8 C9 C4 -176.8(3) . . . .
O17 C4 C9 C8 20.8(4) . . . .
C3 C4 C9 C8 -161.0(3) . . . .
O17 C4 C9 C10 -156.2(3) . . . .
C3 C4 C9 C10 22.0(4) . . . .
C6 C5 C10 C9 0.2(5) . . . .
C6 C5 C10 S1 180.0(2) . . . .
C8 C9 C10 C5 -0.7(4) . . . .
C4 C9 C10 C5 176.5(3) . . . .
C8 C9 C10 S1 179.5(2) . . . .
C4 C9 C10 S1 -3.3(4) . . . .
C4 C3 C14 O15 -173.6(3) . . . .
N2 C3 C14 O15 1.8(4) . . . .
C4 C3 C14 N16 5.7(4) . . . .
N2 C3 C14 N16 -178.9(2) . . . .
C20 C15 C16 C17 3.1(4) . . . .
C21 C15 C16 C17 -176.0(3) . . . .
Ru1 C15 C16 C17 54.8(3) . . . .
C20 C15 C16 Ru1 -51.7(2) . . . .
C21 C15 C16 Ru1 129.2(3) . . . .
C15 C16 C17 C18 -1.1(4) . . . .
Ru1 C16 C17 C18 54.2(2) . . . .
C15 C16 C17 Ru1 -55.3(3) . . . .
C16 C17 C18 C19 0.2(4) . . . .
Ru1 C17 C18 C19 53.5(2) . . . .
C16 C17 C18 C22 -175.8(3) . . . .
Ru1 C17 C18 C22 -122.4(3) . . . .
C16 C17 C18 Ru1 -53.3(2) . . . .
C17 C18 C19 C20 -1.3(4) . . . .
C22 C18 C19 C20 174.6(3) . . . .
Ru1 C18 C19 C20 51.9(2) . . . .
C17 C18 C19 Ru1 -53.2(2) . . . .
C22 C18 C19 Ru1 122.7(3) . . . .
C18 C19 C20 C15 3.4(4) . . . .
Ru1 C19 C20 C15 55.9(2) . . . .
C18 C19 C20 Ru1 -52.5(2) . . . .
C16 C15 C20 C19 -4.2(4) . . . .
C21 C15 C20 C19 174.9(3) . . . .
Ru1 C15 C20 C19 -55.6(2) . . . .
C16 C15 C20 Ru1 51.4(2) . . . .
C21 C15 C20 Ru1 -129.6(3) . . . .
C20 C15 C21 C24 39.9(4) . . . .
C16 C15 C21 C24 -141.1(3) . . . .
Ru1 C15 C21 C24 -51.9(4) . . . .
C20 C15 C21 C23 -85.2(3) . . . .
C16 C15 C21 C23 93.8(3) . . . .
Ru1 C15 C21 C23 -177.0(2) . . . .
N16 C2' N1' C6' 175.7(3) . . . .
C3' C2' N1' C6' -4.5(4) . . . .
N16 C2' N1' Ru1 -13.2(4) . . . .
C3' C2' N1' Ru1 166.6(2) . . . .
C5' C6' N1' C2' 3.3(4) . . . .
C5' C6' N1' Ru1 -168.3(2) . . . .
C4 C3 N2 C11 89.5(3) . . . .
C14 C3 N2 C11 -86.0(3) . . . .
C4 C3 N2 S1 -47.7(3) . . . .
C14 C3 N2 S1 136.8(2) . . . .
O15 C14 N16 C2' 10.0(5) . . . .
C3 C14 N16 C2' -169.3(3) . . . .
N1' C2' N16 C14 -16.6(5) . . . .
C3' C2' N16 C14 163.5(3) . . . .
N16 C14 O15 Ru1 26.2(4) . . . .
C3 C14 O15 Ru1 -154.6(2) . . . .
C14 O15 Ru1 N1' -38.4(2) . . . .
C14 O15 Ru1 C16 44.1(3) . . . .
C14 O15 Ru1 C20 151.1(2) . . . .
C14 O15 Ru1 C17 62.7(2) . . . .
C14 O15 Ru1 C19 132.3(2) . . . .
C14 O15 Ru1 C18 97.9(2) . . . .
C14 O15 Ru1 C15 94.9(5) . . . .
C14 O15 Ru1 Cl1 -125.6(2) . . . .
C2' N1' Ru1 O15 31.5(2) . . . .
C6' N1' Ru1 O15 -157.4(2) . . . .
C2' N1' Ru1 C16 -104.1(2) . . . .
C6' N1' Ru1 C16 67.0(2) . . . .
C2' N1' Ru1 C20 -158.5(2) . . . .
C6' N1' Ru1 C20 12.6(3) . . . .
C2' N1' Ru1 C17 -68.4(2) . . . .
C6' N1' Ru1 C17 102.7(2) . . . .
C2' N1' Ru1 C19 -93.5(6) . . . .
C6' N1' Ru1 C19 77.6(6) . . . .
C2' N1' Ru1 C18 -47.0(3) . . . .
C6' N1' Ru1 C18 124.0(2) . . . .
C2' N1' Ru1 C15 -139.3(2) . . . .
C6' N1' Ru1 C15 31.8(2) . . . .
C2' N1' Ru1 Cl1 117.2(2) . . . .
C6' N1' Ru1 Cl1 -71.7(2) . . . .
C17 C16 Ru1 O15 30.8(2) . . . .
C15 C16 Ru1 O15 164.40(14) . . . .
C17 C16 Ru1 N1' 111.33(18) . . . .
C15 C16 Ru1 N1' -115.10(17) . . . .
C17 C16 Ru1 C20 -103.9(2) . . . .
C15 C16 Ru1 C20 29.64(16) . . . .
C15 C16 Ru1 C17 133.6(3) . . . .
C17 C16 Ru1 C19 -66.61(19) . . . .
C15 C16 Ru1 C19 66.96(18) . . . .
C17 C16 Ru1 C18 -29.21(18) . . . .
C15 C16 Ru1 C18 104.37(19) . . . .
C17 C16 Ru1 C15 -133.6(3) . . . .
C17 C16 Ru1 Cl1 -164.75(14) . . . .
C15 C16 Ru1 Cl1 -31.2(2) . . . .
C19 C20 Ru1 O15 -31.0(2) . . . .
C15 C20 Ru1 O15 -163.18(15) . . . .
C19 C20 Ru1 N1' 163.43(16) . . . .
C15 C20 Ru1 N1' 31.3(2) . . . .
C19 C20 Ru1 C16 102.40(19) . . . .
C15 C20 Ru1 C16 -29.78(16) . . . .
C19 C20 Ru1 C17 65.35(18) . . . .
C15 C20 Ru1 C17 -66.83(18) . . . .
C15 C20 Ru1 C19 -132.2(3) . . . .
C19 C20 Ru1 C18 28.14(17) . . . .
C15 C20 Ru1 C18 -104.04(18) . . . .
C19 C20 Ru1 C15 132.2(3) . . . .
C19 C20 Ru1 Cl1 -112.96(17) . . . .
C15 C20 Ru1 Cl1 114.87(16) . . . .
C16 C17 Ru1 O15 -158.39(17) . . . .
C18 C17 Ru1 O15 69.21(18) . . . .
C16 C17 Ru1 N1' -72.24(18) . . . .
C18 C17 Ru1 N1' 155.37(17) . . . .
C18 C17 Ru1 C16 -132.4(3) . . . .
C16 C17 Ru1 C20 65.86(18) . . . .
C18 C17 Ru1 C20 -66.54(18) . . . .
C16 C17 Ru1 C19 102.7(2) . . . .
C18 C17 Ru1 C19 -29.69(18) . . . .
C16 C17 Ru1 C18 132.4(3) . . . .
C16 C17 Ru1 C15 28.62(17) . . . .
C18 C17 Ru1 C15 -103.78(19) . . . .
C16 C17 Ru1 Cl1 75.3(5) . . . .
C18 C17 Ru1 Cl1 -57.1(5) . . . .
C20 C19 Ru1 O15 158.69(16) . . . .
C18 C19 Ru1 O15 -67.12(18) . . . .
C20 C19 Ru1 N1' -77.8(6) . . . .
C18 C19 Ru1 N1' 56.4(6) . . . .
C20 C19 Ru1 C16 -67.03(18) . . . .
C18 C19 Ru1 C16 67.16(18) . . . .
C18 C19 Ru1 C20 134.2(3) . . . .
C20 C19 Ru1 C17 -104.41(19) . . . .
C18 C19 Ru1 C17 29.77(17) . . . .
C20 C19 Ru1 C18 -134.2(3) . . . .
C20 C19 Ru1 C15 -29.35(17) . . . .
C18 C19 Ru1 C15 104.84(19) . . . .
C20 C19 Ru1 Cl1 70.72(17) . . . .
C18 C19 Ru1 Cl1 -155.10(16) . . . .
C17 C18 Ru1 O15 -113.05(18) . . . .
C19 C18 Ru1 O15 115.52(17) . . . .
C22 C18 Ru1 O15 0.8(3) . . . .
C17 C18 Ru1 N1' -35.4(2) . . . .
C19 C18 Ru1 N1' -166.83(16) . . . .
C22 C18 Ru1 N1' 78.4(3) . . . .
C17 C18 Ru1 C16 29.17(17) . . . .
C19 C18 Ru1 C16 -102.26(19) . . . .
C22 C18 Ru1 C16 143.0(3) . . . .
C17 C18 Ru1 C20 103.34(19) . . . .
C19 C18 Ru1 C20 -28.10(17) . . . .
C22 C18 Ru1 C20 -142.8(3) . . . .
C19 C18 Ru1 C17 -131.4(3) . . . .
C22 C18 Ru1 C17 113.8(4) . . . .
C17 C18 Ru1 C19 131.4(3) . . . .
C22 C18 Ru1 C19 -114.7(4) . . . .
C17 C18 Ru1 C15 66.31(18) . . . .
C19 C18 Ru1 C15 -65.12(18) . . . .
C22 C18 Ru1 C15 -179.8(3) . . . .
C17 C18 Ru1 Cl1 167.48(14) . . . .
C19 C18 Ru1 Cl1 36.0(2) . . . .
C22 C18 Ru1 Cl1 -78.7(3) . . . .
C20 C15 Ru1 O15 69.0(5) . . . .
C16 C15 Ru1 O15 -62.6(5) . . . .
C21 C15 Ru1 O15 -175.4(3) . . . .
C20 C15 Ru1 N1' -159.31(16) . . . .
C16 C15 Ru1 N1' 69.14(18) . . . .
C21 C15 Ru1 N1' -43.7(3) . . . .
C20 C15 Ru1 C16 131.6(3) . . . .
C21 C15 Ru1 C16 -112.8(3) . . . .
C16 C15 Ru1 C20 -131.6(3) . . . .
C21 C15 Ru1 C20 115.6(3) . . . .
C20 C15 Ru1 C17 103.10(19) . . . .
C16 C15 Ru1 C17 -28.46(17) . . . .
C21 C15 Ru1 C17 -141.3(3) . . . .
C20 C15 Ru1 C19 29.24(17) . . . .
C16 C15 Ru1 C19 -102.31(19) . . . .
C21 C15 Ru1 C19 144.8(3) . . . .
C20 C15 Ru1 C18 66.01(18) . . . .
C16 C15 Ru1 C18 -65.54(18) . . . .
C21 C15 Ru1 C18 -178.4(3) . . . .
C20 C15 Ru1 Cl1 -69.14(16) . . . .
C16 C15 Ru1 Cl1 159.31(15) . . . .
C21 C15 Ru1 Cl1 46.5(3) . . . .
C3 N2 S1 O1S -57.4(2) . . . .
C11 N2 S1 O1S 166.5(2) . . . .
C3 N2 S1 O2S 171.9(2) . . . .
C11 N2 S1 O2S 35.8(3) . . . .
C3 N2 S1 C10 57.3(2) . . . .
C11 N2 S1 C10 -78.9(2) . . . .
C5 C10 S1 O1S -98.0(3) . . . .
C9 C10 S1 O1S 81.9(3) . . . .
C5 C10 S1 O2S 32.9(3) . . . .
C9 C10 S1 O2S -147.3(2) . . . .
C5 C10 S1 N2 146.8(3) . . . .
C9 C10 S1 N2 -33.4(3) . . . .
