#------------------------------------------------------------------------------
#$Date: 2018-09-24 09:49:13 +0300 (Mon, 24 Sep 2018) $
#$Revision: 211137 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/40/1544016.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_1544016
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 H27 Cl2 N3 O4 Ru S'
_chemical_formula_sum            'C25 H27 Cl2 N3 O4 Ru S'
_chemical_formula_weight         637.53
_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                114.157(5)
_cell_angle_beta                 90.680(5)
_cell_angle_gamma                92.396(5)
_cell_formula_units_Z            2
_cell_length_a                   9.1907(6)
_cell_length_b                   12.1973(8)
_cell_length_c                   12.8848(8)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.55
_cell_measurement_theta_min      2.20
_cell_volume                     1316.10(16)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0665
_diffrn_reflns_av_sigmaI/netI    0.0614
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21523
_diffrn_reflns_theta_full        29.18
_diffrn_reflns_theta_max         29.18
_diffrn_reflns_theta_min         1.73
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.915
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.700
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         7109
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0394
_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)+(0.0281P)²+0.2840P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0702
_refine_ls_wR_factor_ref         0.0750
_reflns_number_gt                5572
_reflns_number_total             7109
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2014-409B-479-483-2.cif
_cod_data_source_block           complex5
_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        1316.10(15)
_cod_database_code               1544016
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 0.7262(3) 0.5163(2) 0.1689(2) 0.0187(5) Uani 1 1 d . . .
C3' C 0.8594(3) 0.4759(2) 0.1204(2) 0.0250(6) Uani 1 1 d . . .
H3' H 0.8685 0.3954 0.0725 0.030 Uiso 1 1 calc R . .
C4' C 0.9777(3) 0.5575(3) 0.1448(3) 0.0282(6) Uani 1 1 d . . .
H4' H 1.0685 0.5319 0.1161 0.034 Uiso 1 1 calc R . .
C5' C 0.9590(3) 0.6773(3) 0.2124(2) 0.0268(6) Uani 1 1 d . . .
H5' H 1.0364 0.7339 0.2282 0.032 Uiso 1 1 calc R . .
C6' C 0.8242(3) 0.7120(2) 0.2560(2) 0.0234(5) Uani 1 1 d . . .
H6' H 0.8125 0.7930 0.3007 0.028 Uiso 1 1 calc R . .
C3 C 0.4799(3) 0.2517(2) 0.1339(2) 0.0195(5) Uani 1 1 d . . .
C4 C 0.4762(3) 0.1477(2) 0.1502(2) 0.0240(5) Uani 1 1 d . . .
C5 C 0.0752(3) 0.0583(3) 0.1334(3) 0.0283(6) Uani 1 1 d . . .
H5 H -0.0137 0.0921 0.1338 0.034 Uiso 1 1 calc R . .
C6 C 0.0801(4) -0.0590(3) 0.1241(3) 0.0348(7) Uani 1 1 d . . .
H6 H -0.0059 -0.1046 0.1175 0.042 Uiso 1 1 calc R . .
C7 C 0.2140(4) -0.1082(3) 0.1248(3) 0.0339(7) Uani 1 1 d . . .
H7 H 0.2167 -0.1864 0.1195 0.041 Uiso 1 1 calc R . .
C8 C 0.3434(3) -0.0419(3) 0.1331(3) 0.0311(6) Uani 1 1 d . . .
H8 H 0.4320 -0.0760 0.1331 0.037 Uiso 1 1 calc R . .
C9 C 0.3411(3) 0.0757(2) 0.1414(2) 0.0241(5) Uani 1 1 d . . .
C10 C 0.2048(3) 0.1244(2) 0.1419(2) 0.0212(5) Uani 1 1 d . . .
C11 C 0.3369(3) 0.2624(3) -0.0240(2) 0.0303(6) Uani 1 1 d . . .
H11A H 0.4265 0.2840 -0.0501 0.045 Uiso 1 1 calc R . .
H11B H 0.2596 0.3061 -0.0374 0.045 Uiso 1 1 calc R . .
H11C H 0.3148 0.1776 -0.0645 0.045 Uiso 1 1 calc R . .
C14 C 0.6158(3) 0.3250(2) 0.1532(2) 0.0204(5) Uani 1 1 d . . .
C15 C 0.3488(3) 0.7398(2) 0.4696(2) 0.0239(6) Uani 1 1 d . . .
C16 C 0.4772(3) 0.8110(3) 0.5177(2) 0.0259(6) Uani 1 1 d . . .
H16 H 0.4721 0.8941 0.5533 0.031 Uiso 1 1 calc R . .
C17 C 0.6145(3) 0.7597(3) 0.5134(2) 0.0268(6) Uani 1 1 d . . .
H17 H 0.6970 0.8091 0.5466 0.032 Uiso 1 1 calc R . .
C18 C 0.6254(3) 0.6333(3) 0.4586(2) 0.0278(6) Uani 1 1 d . . .
C19 C 0.4977(3) 0.5605(2) 0.4110(2) 0.0284(6) Uani 1 1 d . . .
H19 H 0.5024 0.4772 0.3769 0.034 Uiso 1 1 calc R . .
C20 C 0.3629(3) 0.6131(2) 0.4148(2) 0.0268(6) Uani 1 1 d . . .
H20 H 0.2808 0.5635 0.3805 0.032 Uiso 1 1 calc R . .
C21 C 0.2002(3) 0.7918(3) 0.4738(3) 0.0321(6) Uani 1 1 d . . .
H21 H 0.1351 0.7289 0.4182 0.038 Uiso 1 1 calc R . .
C22 C 0.2028(4) 0.9011(3) 0.4436(3) 0.0385(7) Uani 1 1 d . . .
H22A H 0.2596 0.9665 0.5004 0.058 Uiso 1 1 calc R . .
H22B H 0.1051 0.9249 0.4408 0.058 Uiso 1 1 calc R . .
H22C H 0.2454 0.8804 0.3708 0.058 Uiso 1 1 calc R . .
C23 C 0.1382(4) 0.8233(4) 0.5925(3) 0.0569(11) Uani 1 1 d . . .
H23A H 0.1356 0.7534 0.6090 0.085 Uiso 1 1 calc R . .
H23B H 0.0413 0.8504 0.5939 0.085 Uiso 1 1 calc R . .
H23C H 0.1990 0.8860 0.6485 0.085 Uiso 1 1 calc R . .
C24 C 0.7719(4) 0.5782(3) 0.4477(3) 0.0373(7) Uani 1 1 d . . .
H24A H 0.7940 0.5657 0.5150 0.056 Uiso 1 1 calc R . .
H24B H 0.8457 0.6314 0.4387 0.056 Uiso 1 1 calc R . .
H24C H 0.7691 0.5024 0.3826 0.056 Uiso 1 1 calc R . .
Cl1 Cl 0.55410(8) 0.87568(6) 0.30946(6) 0.02787(15) Uani 1 1 d . . .
Cl2 Cl 0.36794(7) 0.61876(6) 0.16753(6) 0.02261(13) Uani 1 1 d . . .
N1' N 0.7070(2) 0.63293(18) 0.23656(18) 0.0179(4) Uani 1 1 d . . .
N2 N 0.3518(2) 0.29259(18) 0.09912(18) 0.0182(4) Uani 1 1 d . . .
N16 N 0.6063(2) 0.43440(19) 0.14954(19) 0.0190(4) Uani 1 1 d . . .
H16N H 0.527(4) 0.455(3) 0.142(3) 0.034(9) Uiso 1 1 d . . .
O1S O 0.2274(3) 0.34748(19) 0.28196(18) 0.0372(5) Uani 1 1 d . . .
O2S O 0.0819(2) 0.29361(19) 0.1038(2) 0.0360(5) Uani 1 1 d . . .
O15 O 0.7326(2) 0.28985(19) 0.1761(2) 0.0323(5) Uani 1 1 d . . .
O17 O 0.5959(2) 0.1064(2) 0.1795(2) 0.0410(6) Uani 1 1 d . . .
H17O H 0.671(4) 0.160(4) 0.184(3) 0.052(12) Uiso 1 1 d . . .
Ru1 Ru 0.51944(2) 0.696675(19) 0.341619(19) 0.01767(6) Uani 1 1 d . . .
S1 S 0.20431(7) 0.27588(6) 0.16287(6) 0.02222(14) 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' C3' 122.5(2) . .
N1' C2' N16 117.4(2) . .
C3' C2' N16 120.1(2) . .
C4' C3' C2' 119.0(3) . .
C4' C3' H3' 120.5 . .
C2' C3' H3' 120.5 . .
C5' C4' C3' 119.0(3) . .
C5' C4' H4' 120.5 . .
C3' C4' H4' 120.5 . .
C6' C5' C4' 119.1(3) . .
C6' C5' H5' 120.4 . .
C4' C5' H5' 120.4 . .
N1' C6' C5' 123.0(3) . .
N1' C6' H6' 118.5 . .
C5' C6' H6' 118.5 . .
C4 C3 N2 121.4(2) . .
C4 C3 C14 120.3(2) . .
N2 C3 C14 118.3(2) . .
O17 C4 C3 122.1(3) . .
O17 C4 C9 115.0(2) . .
C3 C4 C9 122.8(2) . .
C10 C5 C6 119.2(3) . .
C10 C5 H5 120.4 . .
C6 C5 H5 120.4 . .
C5 C6 C7 119.9(3) . .
C5 C6 H6 120.0 . .
C7 C6 H6 120.0 . .
C8 C7 C6 120.8(3) . .
C8 C7 H7 119.6 . .
C6 C7 H7 119.6 . .
C7 C8 C9 120.3(3) . .
C7 C8 H8 119.9 . .
C9 C8 H8 119.9 . .
C8 C9 C10 118.1(3) . .
C8 C9 C4 121.4(3) . .
C10 C9 C4 120.4(2) . .
C5 C10 C9 121.7(2) . .
C5 C10 S1 120.8(2) . .
C9 C10 S1 117.3(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 122.4(2) . .
O15 C14 C3 121.1(2) . .
N16 C14 C3 116.5(2) . .
C16 C15 C20 116.7(3) . .
C16 C15 C21 123.4(2) . .
C20 C15 C21 119.9(3) . .
C16 C15 Ru1 69.85(15) . .
C20 C15 Ru1 69.42(15) . .
C21 C15 Ru1 131.47(19) . .
C15 C16 C17 122.1(3) . .
C15 C16 Ru1 72.62(16) . .
C17 C16 Ru1 71.28(15) . .
C15 C16 H16 118.9 . .
C17 C16 H16 118.9 . .
Ru1 C16 H16 129.8 . .
C18 C17 C16 120.0(3) . .
C18 C17 Ru1 71.46(16) . .
C16 C17 Ru1 70.57(16) . .
C18 C17 H17 120.0 . .
C16 C17 H17 120.0 . .
Ru1 C17 H17 130.6 . .
C19 C18 C17 118.6(3) . .
C19 C18 C24 120.8(3) . .
C17 C18 C24 120.5(3) . .
C19 C18 Ru1 71.10(16) . .
C17 C18 Ru1 70.71(15) . .
C24 C18 Ru1 127.96(19) . .
C20 C19 C18 120.5(3) . .
C20 C19 Ru1 70.26(15) . .
C18 C19 Ru1 71.30(15) . .
C20 C19 H19 119.8 . .
C18 C19 H19 119.8 . .
Ru1 C19 H19 131.6 . .
C19 C20 C15 122.0(3) . .
C19 C20 Ru1 71.94(16) . .
C15 C20 Ru1 72.57(15) . .
C19 C20 H20 119.0 . .
C15 C20 H20 119.0 . .
Ru1 C20 H20 128.9 . .
C15 C21 C22 113.5(3) . .
C15 C21 C23 109.0(3) . .
C22 C21 C23 110.8(3) . .
C15 C21 H21 107.8 . .
C22 C21 H21 107.8 . .
C23 C21 H21 107.8 . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 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 . .
C18 C24 H24A 109.5 . .
C18 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C18 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C2' N1' C6' 117.2(2) . .
C2' N1' Ru1 124.33(17) . .
C6' N1' Ru1 117.32(17) . .
C3 N2 C11 115.4(2) . .
C3 N2 S1 113.63(16) . .
C11 N2 S1 116.87(18) . .
C14 N16 C2' 123.4(2) . .
C14 N16 H16N 117(3) . .
C2' N16 H16N 119(3) . .
C4 O17 H17O 106(2) . .
C20 Ru1 N1' 133.59(9) . .
C20 Ru1 C16 67.58(11) . .
N1' Ru1 C16 137.82(10) . .
C20 Ru1 C17 80.42(11) . .
N1' Ru1 C17 102.39(9) . .
C16 Ru1 C17 38.16(10) . .
C20 Ru1 C19 37.80(11) . .
N1' Ru1 C19 99.78(9) . .
C16 Ru1 C19 80.12(10) . .
C17 Ru1 C19 67.66(11) . .
C20 Ru1 C18 68.42(11) . .
N1' Ru1 C18 85.61(9) . .
C16 Ru1 C18 68.66(10) . .
C17 Ru1 C18 37.83(11) . .
C19 Ru1 C18 37.60(12) . .
C20 Ru1 C15 38.00(10) . .
N1' Ru1 C15 167.25(9) . .
C16 Ru1 C15 37.53(10) . .
C17 Ru1 C15 68.75(11) . .
C19 Ru1 C15 68.67(10) . .
C18 Ru1 C15 81.86(10) . .
C20 Ru1 Cl1 139.74(8) . .
N1' Ru1 Cl1 86.06(6) . .
C16 Ru1 Cl1 87.84(8) . .
C17 Ru1 Cl1 99.97(8) . .
C19 Ru1 Cl1 167.12(8) . .
C18 Ru1 Cl1 132.77(9) . .
C15 Ru1 Cl1 104.20(7) . .
C20 Ru1 Cl2 88.39(8) . .
N1' Ru1 Cl2 88.04(6) . .
C16 Ru1 Cl2 133.10(8) . .
C17 Ru1 Cl2 168.19(8) . .
C19 Ru1 Cl2 105.44(8) . .
C18 Ru1 Cl2 139.82(8) . .
C15 Ru1 Cl2 100.03(8) . .
Cl1 Ru1 Cl2 86.11(2) . .
O2S S1 O1S 120.11(14) . .
O2S S1 N2 107.96(12) . .
O1S S1 N2 107.42(12) . .
O2S S1 C10 109.68(13) . .
O1S S1 C10 107.48(13) . .
N2 S1 C10 102.82(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C2' N1' 1.350(3) .
C2' C3' 1.395(4) .
C2' N16 1.404(3) .
C3' C4' 1.384(4) .
C3' H3' 0.9300 .
C4' C5' 1.382(4) .
C4' H4' 0.9300 .
C5' C6' 1.376(4) .
C5' H5' 0.9300 .
C6' N1' 1.364(3) .
C6' H6' 0.9300 .
C3 C4 1.367(4) .
C3 N2 1.433(3) .
C3 C14 1.463(4) .
C4 O17 1.342(3) .
C4 C9 1.466(4) .
C5 C10 1.387(4) .
C5 C6 1.389(4) .
C5 H5 0.9300 .
C6 C7 1.392(5) .
C6 H6 0.9300 .
C7 C8 1.388(4) .
C7 H7 0.9300 .
C8 C9 1.395(4) .
C8 H8 0.9300 .
C9 C10 1.408(4) .
C10 S1 1.755(3) .
C11 N2 1.478(3) .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C14 O15 1.248(3) .
C14 N16 1.361(3) .
C15 C16 1.410(4) .
C15 C20 1.425(4) .
C15 C21 1.522(4) .
C15 Ru1 2.208(3) .
C16 C17 1.423(4) .
C16 Ru1 2.172(3) .
C16 H16 0.9300 .
C17 C18 1.418(4) .
C17 Ru1 2.182(3) .
C17 H17 0.9300 .
C18 C19 1.412(4) .
C18 C24 1.512(4) .
C18 Ru1 2.191(3) .
C19 C20 1.411(4) .
C19 Ru1 2.189(3) .
C19 H19 0.9300 .
C20 Ru1 2.167(3) .
C20 H20 0.9300 .
C21 C22 1.534(5) .
C21 C23 1.538(5) .
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 2.3929(7) .
Cl2 Ru1 2.4380(7) .
N1' Ru1 2.172(2) .
N2 S1 1.642(2) .
N16 H16N 0.79(4) .
O1S S1 1.429(2) .
O2S S1 1.424(2) .
O17 H17O 0.92(4) .
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' 1.7(4) . . . .
N16 C2' C3' C4' -177.2(2) . . . .
C2' C3' C4' C5' -2.7(4) . . . .
C3' C4' C5' C6' 1.6(4) . . . .
C4' C5' C6' N1' 0.6(4) . . . .
N2 C3 C4 O17 178.0(3) . . . .
C14 C3 C4 O17 -2.7(4) . . . .
N2 C3 C4 C9 -4.5(4) . . . .
C14 C3 C4 C9 174.8(2) . . . .
C10 C5 C6 C7 0.7(5) . . . .
C5 C6 C7 C8 -0.8(5) . . . .
C6 C7 C8 C9 0.3(5) . . . .
C7 C8 C9 C10 0.4(4) . . . .
C7 C8 C9 C4 -179.9(3) . . . .
O17 C4 C9 C8 -16.8(4) . . . .
C3 C4 C9 C8 165.5(3) . . . .
O17 C4 C9 C10 162.8(3) . . . .
C3 C4 C9 C10 -14.9(4) . . . .
C6 C5 C10 C9 0.0(4) . . . .
C6 C5 C10 S1 -175.9(2) . . . .
C8 C9 C10 C5 -0.6(4) . . . .
C4 C9 C10 C5 179.8(3) . . . .
C8 C9 C10 S1 175.5(2) . . . .
C4 C9 C10 S1 -4.2(4) . . . .
C4 C3 C14 O15 5.6(4) . . . .
N2 C3 C14 O15 -175.1(2) . . . .
C4 C3 C14 N16 -171.8(3) . . . .
N2 C3 C14 N16 7.5(3) . . . .
C20 C15 C16 C17 -0.7(4) . . . .
C21 C15 C16 C17 179.3(3) . . . .
Ru1 C15 C16 C17 -53.6(2) . . . .
C20 C15 C16 Ru1 52.9(2) . . . .
C21 C15 C16 Ru1 -127.1(3) . . . .
C15 C16 C17 C18 0.6(4) . . . .
Ru1 C16 C17 C18 -53.6(2) . . . .
C15 C16 C17 Ru1 54.2(2) . . . .
C16 C17 C18 C19 -1.2(4) . . . .
Ru1 C17 C18 C19 -54.4(2) . . . .
C16 C17 C18 C24 176.6(3) . . . .
Ru1 C17 C18 C24 123.4(2) . . . .
C16 C17 C18 Ru1 53.2(2) . . . .
C17 C18 C19 C20 2.0(4) . . . .
C24 C18 C19 C20 -175.7(2) . . . .
Ru1 C18 C19 C20 -52.2(2) . . . .
C17 C18 C19 Ru1 54.2(2) . . . .
C24 C18 C19 Ru1 -123.6(2) . . . .
C18 C19 C20 C15 -2.3(4) . . . .
Ru1 C19 C20 C15 -54.9(2) . . . .
C18 C19 C20 Ru1 52.6(2) . . . .
C16 C15 C20 C19 1.6(4) . . . .
C21 C15 C20 C19 -178.5(3) . . . .
Ru1 C15 C20 C19 54.6(2) . . . .
C16 C15 C20 Ru1 -53.1(2) . . . .
C21 C15 C20 Ru1 126.9(2) . . . .
C16 C15 C21 C22 45.6(4) . . . .
C20 C15 C21 C22 -134.4(3) . . . .
Ru1 C15 C21 C22 -46.3(4) . . . .
C16 C15 C21 C23 -78.5(4) . . . .
C20 C15 C21 C23 101.6(3) . . . .
Ru1 C15 C21 C23 -170.3(3) . . . .
C3' C2' N1' C6' 0.5(4) . . . .
N16 C2' N1' C6' 179.4(2) . . . .
C3' C2' N1' Ru1 -166.97(19) . . . .
N16 C2' N1' Ru1 11.9(3) . . . .
C5' C6' N1' C2' -1.7(4) . . . .
C5' C6' N1' Ru1 166.7(2) . . . .
C4 C3 N2 C11 -97.8(3) . . . .
C14 C3 N2 C11 83.0(3) . . . .
C4 C3 N2 S1 41.1(3) . . . .
C14 C3 N2 S1 -138.1(2) . . . .
O15 C14 N16 C2' 1.2(4) . . . .
C3 C14 N16 C2' 178.5(2) . . . .
N1' C2' N16 C14 -135.6(3) . . . .
C3' C2' N16 C14 43.3(4) . . . .
C19 C20 Ru1 N1' 32.3(2) . . . .
C15 C20 Ru1 N1' 165.65(15) . . . .
C19 C20 Ru1 C16 -103.24(19) . . . .
C15 C20 Ru1 C16 30.08(16) . . . .
C19 C20 Ru1 C17 -65.71(18) . . . .
C15 C20 Ru1 C17 67.61(17) . . . .
C15 C20 Ru1 C19 133.3(3) . . . .
C19 C20 Ru1 C18 -28.33(17) . . . .
C15 C20 Ru1 C18 105.00(18) . . . .
C19 C20 Ru1 C15 -133.3(3) . . . .
C19 C20 Ru1 Cl1 -159.86(13) . . . .
C15 C20 Ru1 Cl1 -26.5(2) . . . .
C19 C20 Ru1 Cl2 118.08(16) . . . .
C15 C20 Ru1 Cl2 -108.59(16) . . . .
C2' N1' Ru1 C20 23.8(3) . . . .
C6' N1' Ru1 C20 -143.67(19) . . . .
C2' N1' Ru1 C16 129.2(2) . . . .
C6' N1' Ru1 C16 -38.2(2) . . . .
C2' N1' Ru1 C17 112.3(2) . . . .
C6' N1' Ru1 C17 -55.2(2) . . . .
C2' N1' Ru1 C19 43.2(2) . . . .
C6' N1' Ru1 C19 -124.25(19) . . . .
C2' N1' Ru1 C18 78.1(2) . . . .
C6' N1' Ru1 C18 -89.28(19) . . . .
C2' N1' Ru1 C15 67.5(5) . . . .
C6' N1' Ru1 C15 -99.9(5) . . . .
C2' N1' Ru1 Cl1 -148.4(2) . . . .
C6' N1' Ru1 Cl1 44.19(17) . . . .
C2' N1' Ru1 Cl2 -62.15(19) . . . .
C6' N1' Ru1 Cl2 130.42(18) . . . .
C15 C16 Ru1 C20 -30.44(16) . . . .
C17 C16 Ru1 C20 103.51(19) . . . .
C15 C16 Ru1 N1' -161.40(14) . . . .
C17 C16 Ru1 N1' -27.5(2) . . . .
C15 C16 Ru1 C17 -134.0(2) . . . .
C15 C16 Ru1 C19 -67.70(17) . . . .
C17 C16 Ru1 C19 66.25(18) . . . .
C15 C16 Ru1 C18 -105.02(18) . . . .
C17 C16 Ru1 C18 28.94(17) . . . .
C17 C16 Ru1 C15 134.0(2) . . . .
C15 C16 Ru1 Cl1 116.88(15) . . . .
C17 C16 Ru1 Cl1 -109.17(16) . . . .
C15 C16 Ru1 Cl2 34.2(2) . . . .
C17 C16 Ru1 Cl2 168.19(13) . . . .
C18 C17 Ru1 C20 67.00(18) . . . .
C16 C17 Ru1 C20 -65.72(17) . . . .
C18 C17 Ru1 N1' -65.76(18) . . . .
C16 C17 Ru1 N1' 161.52(16) . . . .
C18 C17 Ru1 C16 132.7(3) . . . .
C18 C17 Ru1 C19 29.85(17) . . . .
C16 C17 Ru1 C19 -102.87(19) . . . .
C16 C17 Ru1 C18 -132.7(3) . . . .
C18 C17 Ru1 C15 104.65(18) . . . .
C16 C17 Ru1 C15 -28.07(16) . . . .
C18 C17 Ru1 Cl1 -153.88(16) . . . .
C16 C17 Ru1 Cl1 73.40(16) . . . .
C18 C17 Ru1 Cl2 85.8(4) . . . .
C16 C17 Ru1 Cl2 -46.9(5) . . . .
C18 C19 Ru1 C20 -133.7(2) . . . .
C20 C19 Ru1 N1' -156.86(16) . . . .
C18 C19 Ru1 N1' 69.46(16) . . . .
C20 C19 Ru1 C16 65.98(17) . . . .
C18 C19 Ru1 C16 -67.71(17) . . . .
C20 C19 Ru1 C17 103.66(18) . . . .
C18 C19 Ru1 C17 -30.02(16) . . . .
C20 C19 Ru1 C18 133.7(2) . . . .
C20 C19 Ru1 C15 28.74(16) . . . .
C18 C19 Ru1 C15 -104.94(18) . . . .
C20 C19 Ru1 Cl1 87.0(4) . . . .
C18 C19 Ru1 Cl1 -46.7(5) . . . .
C20 C19 Ru1 Cl2 -66.20(16) . . . .
C18 C19 Ru1 Cl2 160.12(14) . . . .
C19 C18 Ru1 C20 28.46(16) . . . .
C17 C18 Ru1 C20 -102.56(18) . . . .
C24 C18 Ru1 C20 143.3(3) . . . .
C19 C18 Ru1 N1' -112.25(16) . . . .
C17 C18 Ru1 N1' 116.72(17) . . . .
C24 C18 Ru1 N1' 2.5(3) . . . .
C19 C18 Ru1 C16 101.86(18) . . . .
C17 C18 Ru1 C16 -29.16(17) . . . .
C24 C18 Ru1 C16 -143.4(3) . . . .
C19 C18 Ru1 C17 131.0(2) . . . .
C24 C18 Ru1 C17 -114.2(4) . . . .
C17 C18 Ru1 C19 -131.0(2) . . . .
C24 C18 Ru1 C19 114.8(3) . . . .
C19 C18 Ru1 C15 65.39(17) . . . .
C17 C18 Ru1 C15 -65.63(17) . . . .
C24 C18 Ru1 C15 -179.8(3) . . . .
C19 C18 Ru1 Cl1 167.23(13) . . . .
C17 C18 Ru1 Cl1 36.2(2) . . . .
C24 C18 Ru1 Cl1 -78.0(3) . . . .
C19 C18 Ru1 Cl2 -30.5(2) . . . .
C17 C18 Ru1 Cl2 -161.55(13) . . . .
C24 C18 Ru1 Cl2 84.3(3) . . . .
C16 C15 Ru1 C20 130.5(2) . . . .
C21 C15 Ru1 C20 -112.2(3) . . . .
C16 C15 Ru1 N1' 76.0(5) . . . .
C20 C15 Ru1 N1' -54.4(5) . . . .
C21 C15 Ru1 N1' -166.7(3) . . . .
C20 C15 Ru1 C16 -130.5(2) . . . .
C21 C15 Ru1 C16 117.3(3) . . . .
C16 C15 Ru1 C17 28.50(16) . . . .
C20 C15 Ru1 C17 -101.98(18) . . . .
C21 C15 Ru1 C17 145.8(3) . . . .
C16 C15 Ru1 C19 101.89(18) . . . .
C20 C15 Ru1 C19 -28.59(17) . . . .
C21 C15 Ru1 C19 -140.8(3) . . . .
C16 C15 Ru1 C18 65.34(17) . . . .
C20 C15 Ru1 C18 -65.14(18) . . . .
C21 C15 Ru1 C18 -177.4(3) . . . .
C16 C15 Ru1 Cl1 -66.84(16) . . . .
C20 C15 Ru1 Cl1 162.68(15) . . . .
C21 C15 Ru1 Cl1 50.4(3) . . . .
C16 C15 Ru1 Cl2 -155.34(15) . . . .
C20 C15 Ru1 Cl2 74.18(16) . . . .
C21 C15 Ru1 Cl2 -38.1(3) . . . .
C3 N2 S1 O2S -167.09(18) . . . .
C11 N2 S1 O2S -28.9(2) . . . .
C3 N2 S1 O1S 62.0(2) . . . .
C11 N2 S1 O1S -159.73(19) . . . .
C3 N2 S1 C10 -51.2(2) . . . .
C11 N2 S1 C10 87.0(2) . . . .
C5 C10 S1 O2S -35.0(3) . . . .
C9 C10 S1 O2S 148.9(2) . . . .
C5 C10 S1 O1S 97.2(3) . . . .
C9 C10 S1 O1S -78.9(2) . . . .
C5 C10 S1 N2 -149.6(2) . . . .
C9 C10 S1 N2 34.3(2) . . . .
