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#$Date: 2021-11-29 11:35:57 +0200 (Mon, 29 Nov 2021) $
#$Revision: 270907 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/54/1565416.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_1565416
loop_
_publ_author_name
'Bal-Demirci, Tülay'
'Güveli, Şükriye'
'Yeşilyurt, Saffet'
'Özdemir, Namık'
'Ülküseven, Bahri'
_publ_section_title
;
 Thiosemicarbazone ligand, nickel(II) and ruthenium(II) complexes based on
 vitamin B6 vitamer: The synthesis, different coordination behaviors and
 antioxidant activities
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119335
_journal_paper_doi               10.1016/j.ica.2019.119335
_journal_volume                  502
_journal_year                    2020
_chemical_formula_moiety         'C60 H60 N8 O4 P2 Ru S2, C2 H6 O S'
_chemical_formula_sum            'C62 H66 N8 O5 P2 Ru S3'
_chemical_formula_weight         1262.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 116.204(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.3139(11)
_cell_length_b                   15.7050(6)
_cell_length_c                   25.6489(14)
_cell_measurement_reflns_used    105460
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.28
_cell_measurement_theta_min      1.21
_cell_volume                     6257.5(6)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 2012)'
_computing_publication_material
'WinGX (Farrugia, 2012) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2015)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1340
_diffrn_reflns_av_unetI/netI     0.0926
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            71761
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.050
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_min         1.311
_exptl_absorpt_coefficient_mu    0.456
_exptl_absorpt_correction_T_max  0.9205
_exptl_absorpt_correction_T_min  0.7846
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED32 (Stoe & Cie, 2002)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_description       prism
_exptl_crystal_F_000             2624
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.260
_refine_diff_density_max         1.078
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     932
_refine_ls_number_reflns         11080
_refine_ls_number_restraints     789
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.1472
_refine_ls_R_factor_gt           0.0880
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1264P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2069
_refine_ls_wR_factor_ref         0.2379
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6857
_reflns_number_total             11080
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2020-502-119335.cif
_cod_data_source_block           muh102
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1565416
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.811
_shelx_estimated_absorpt_t_max   0.891
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.78784(4) 0.21228(4) 0.81440(3) 0.0473(2) Uani 1 1 d . . . . .
S1 S 0.80357(12) 0.06634(12) 0.84814(8) 0.0531(5) Uani 1 1 d . . . . .
S2 S 0.72359(14) 0.34486(13) 0.76749(10) 0.0607(5) Uani 1 1 d . . . . .
S3 S 0.4659(2) 0.3559(2) 0.88714(14) 0.1004(9) Uani 1 1 d . . . . .
P1 P 0.89068(13) 0.18676(12) 0.78184(9) 0.0516(5) Uani 1 1 d D U . . .
P2 P 0.87052(15) 0.28485(15) 0.89922(10) 0.0666(6) Uani 1 1 d D U . . .
O1 O 0.4639(4) 0.1005(5) 0.6203(3) 0.102(2) Uani 1 1 d . . . . .
H1A H 0.509823 0.085937 0.646936 0.153 Uiso 1 1 calc R U . . .
O2 O 0.6397(5) 0.3932(4) 0.5583(3) 0.0863(19) Uani 1 1 d . . . . .
H2 H 0.615659 0.433910 0.564915 0.130 Uiso 1 1 calc R U . . .
O3 O 0.4551(4) 0.1781(5) 0.8230(4) 0.098(2) Uani 1 1 d . . . . .
H3 H 0.493084 0.203326 0.818386 0.147 Uiso 1 1 calc R U . . .
O4 O 0.7501(5) 0.0771(6) 1.0047(3) 0.101(2) Uani 1 1 d . . . . .
H4 H 0.743913 0.069319 1.034244 0.151 Uiso 1 1 calc R U . . .
O5 O 0.4661(5) 0.3980(5) 0.8349(3) 0.095(2) Uani 1 1 d . . . . .
N1 N 0.6790(5) -0.0234(4) 0.7614(3) 0.0705(16) Uani 1 1 d D U . . .
H1 H 0.635924 -0.025273 0.727546 0.085 Uiso 1 1 calc R U . A 1
N2 N 0.7002(4) 0.1238(4) 0.7510(3) 0.0495(14) Uani 1 1 d . . . . .
N3 N 0.6301(4) 0.1238(4) 0.6979(3) 0.0550(16) Uani 1 1 d . . . . .
N4 N 0.4179(6) 0.2490(6) 0.5036(4) 0.098(3) Uani 1 1 d . . . . .
N5 N 0.5752(5) 0.3600(5) 0.7777(4) 0.0863(19) Uani 1 1 d D U . . .
H5A H 0.541348 0.341683 0.791651 0.104 Uiso 1 1 calc R U . B 1
N6 N 0.6703(4) 0.2450(4) 0.8212(3) 0.0530(15) Uani 1 1 d . . . . .
N7 N 0.6106(4) 0.2105(4) 0.8364(3) 0.0605(16) Uani 1 1 d . . . . .
N8 N 0.4667(5) 0.0061(5) 0.9179(4) 0.074(2) Uani 1 1 d . . . . .
C1A C 0.7659(14) -0.2354(11) 0.7825(10) 0.112(6) Uani 0.558(11) 1 d D U P C 1
H1A1 H 0.716395 -0.266101 0.775637 0.135 Uiso 0.558(11) 1 calc R U P C 1
H1A2 H 0.813173 -0.262884 0.782021 0.135 Uiso 0.558(11) 1 calc R U P C 1
C2A C 0.7691(11) -0.1506(9) 0.7931(8) 0.091(3) Uani 0.558(11) 1 d D U P C 1
H2A H 0.820114 -0.122907 0.799686 0.109 Uiso 0.558(11) 1 calc R U P C 1
C3A C 0.705(2) -0.1008(8) 0.7953(11) 0.084(2) Uani 0.558(11) 1 d D U P C 1
H3A1 H 0.722493 -0.085522 0.835581 0.101 Uiso 0.558(11) 1 calc R U P C 1
H3A2 H 0.653875 -0.136324 0.783495 0.101 Uiso 0.558(11) 1 calc R U P C 1
C1B C 0.6294(16) -0.2004(14) 0.8280(12) 0.119(6) Uani 0.442(11) 1 d D U P C 2
H1B1 H 0.623835 -0.241213 0.800261 0.142 Uiso 0.442(11) 1 calc R U P C 2
H1B2 H 0.606809 -0.210559 0.854224 0.142 Uiso 0.442(11) 1 calc R U P C 2
C2B C 0.6704(14) -0.1261(11) 0.8301(8) 0.089(3) Uani 0.442(11) 1 d D U P C 2
H2B H 0.674254 -0.087427 0.858585 0.107 Uiso 0.442(11) 1 calc R U P C 2
C3B C 0.707(2) -0.1016(10) 0.7942(11) 0.084(3) Uani 0.442(11) 1 d D U P C 2
H3B1 H 0.698183 -0.147401 0.766738 0.101 Uiso 0.442(11) 1 calc R U P C 2
H3B2 H 0.768931 -0.097170 0.818095 0.101 Uiso 0.442(11) 1 calc R U P C 2
C4 C 0.7189(5) 0.0506(5) 0.7804(4) 0.0558(16) Uani 1 1 d D U . . .
C5 C 0.6268(5) 0.1899(5) 0.6665(3) 0.0556(19) Uani 1 1 d . . . . .
H5 H 0.672208 0.228465 0.681175 0.067 Uiso 1 1 calc R U . . .
C6 C 0.5569(5) 0.2070(5) 0.6101(4) 0.064(2) Uani 1 1 d . . . . .
C7 C 0.5643(6) 0.2717(5) 0.5741(4) 0.068(2) Uani 1 1 d . . . . .
C8 C 0.4943(8) 0.2871(7) 0.5219(4) 0.088(3) Uani 1 1 d . . . . .
H8 H 0.500588 0.327173 0.497407 0.106 Uiso 1 1 calc R U . . .
C9 C 0.4076(7) 0.1879(8) 0.5379(5) 0.096(3) Uani 1 1 d . . . . .
C10 C 0.4776(7) 0.1641(6) 0.5903(4) 0.079(3) Uani 1 1 d . . . . .
C11 C 0.6452(6) 0.3264(6) 0.5956(4) 0.071(2) Uani 1 1 d . . . . .
H11A H 0.656513 0.349704 0.633295 0.085 Uiso 1 1 calc R U . . .
H11B H 0.693536 0.290499 0.600602 0.085 Uiso 1 1 calc R U . . .
C12 C 0.3199(7) 0.1463(9) 0.5172(6) 0.131(5) Uani 1 1 d . . . . .
H12A H 0.297486 0.157218 0.544795 0.196 Uiso 1 1 calc R U . . .
H12B H 0.325359 0.085954 0.513776 0.196 Uiso 1 1 calc R U . . .
H12C H 0.281376 0.169287 0.480111 0.196 Uiso 1 1 calc R U . . .
C13A C 0.6664(15) 0.5598(14) 0.8002(12) 0.148(6) Uani 0.604(15) 1 d D U P D 1
H13A H 0.704095 0.559099 0.783290 0.177 Uiso 0.604(15) 1 calc R U P D 1
H13B H 0.674982 0.598119 0.829951 0.177 Uiso 0.604(15) 1 calc R U P D 1
C14A C 0.6027(17) 0.5080(9) 0.7826(10) 0.115(3) Uani 0.604(15) 1 d D U P D 1
H14A H 0.574299 0.519914 0.805253 0.138 Uiso 0.604(15) 1 calc R U P D 1
C15A C 0.5525(9) 0.4380(8) 0.7432(7) 0.102(3) Uani 0.604(15) 1 d D U P D 1
H15A H 0.491308 0.449072 0.727896 0.123 Uiso 0.604(15) 1 calc R U P D 1
H15B H 0.567077 0.432978 0.710863 0.123 Uiso 0.604(15) 1 calc R U P D 1
C13B C 0.5627(16) 0.5880(14) 0.7739(11) 0.134(5) Uani 0.396(15) 1 d D U P D 2
H13C H 0.580993 0.617750 0.750021 0.161 Uiso 0.396(15) 1 calc R U P D 2
H13D H 0.555418 0.616293 0.803254 0.161 Uiso 0.396(15) 1 calc DR U P D 2
C14B C 0.547(2) 0.5080(11) 0.7663(13) 0.112(3) Uani 0.396(15) 1 d D U P D 2
H14B H 0.530372 0.492308 0.794587 0.135 Uiso 0.396(15) 1 calc R U P D 2
C15B C 0.5438(12) 0.4280(9) 0.7344(8) 0.103(3) Uani 0.396(15) 1 d D U P D 2
H15C H 0.485140 0.416385 0.706025 0.124 Uiso 0.396(15) 1 calc R U P D 2
H15D H 0.579658 0.432584 0.714265 0.124 Uiso 0.396(15) 1 calc R U P D 2
C16 C 0.6461(6) 0.3166(5) 0.7882(4) 0.069(2) Uani 1 1 d D U . . .
C17 C 0.6379(5) 0.1507(5) 0.8742(3) 0.058(2) Uani 1 1 d . . . . .
H17 H 0.696319 0.137598 0.891638 0.069 Uiso 1 1 calc R U . . .
C18 C 0.5798(5) 0.1026(5) 0.8908(3) 0.0548(19) Uani 1 1 d . . . . .
C19 C 0.6099(6) 0.0377(6) 0.9316(4) 0.067(2) Uani 1 1 d . . . . .
C20 C 0.5527(7) -0.0082(6) 0.9443(4) 0.078(3) Uani 1 1 d . . . . .
H20 H 0.573931 -0.050905 0.972144 0.094 Uiso 1 1 calc R U . . .
C21 C 0.4360(6) 0.0666(6) 0.8783(4) 0.071(2) Uani 1 1 d . . . . .
C22 C 0.4909(6) 0.1162(5) 0.8637(4) 0.064(2) Uani 1 1 d . . . . .
C23 C 0.7053(6) 0.0176(7) 0.9647(5) 0.084(3) Uani 1 1 d . . . . .
H23A H 0.712005 -0.036888 0.983959 0.101 Uiso 1 1 calc R U . . .
H23B H 0.729532 0.012442 0.937167 0.101 Uiso 1 1 calc R U . . .
C24 C 0.3400(7) 0.0777(8) 0.8488(7) 0.122(5) Uani 1 1 d . . . . .
H24A H 0.321012 0.084934 0.807804 0.183 Uiso 1 1 calc R U . . .
H24B H 0.324598 0.127039 0.864247 0.183 Uiso 1 1 calc R U . . .
H24C H 0.313057 0.028252 0.855512 0.183 Uiso 1 1 calc R U . . .
C25 C 0.8693(5) 0.0878(5) 0.7391(4) 0.060(2) Uani 1 1 d . . . . .
C26 C 0.8087(6) 0.0887(6) 0.6810(4) 0.075(2) Uani 1 1 d . . . . .
H26 H 0.781026 0.139485 0.664551 0.089 Uiso 1 1 calc R U . . .
C27 C 0.7888(7) 0.0160(8) 0.6473(5) 0.098(4) Uani 1 1 d . . . . .
H27 H 0.748472 0.018425 0.608566 0.118 Uiso 1 1 calc R U . . .
C28 C 0.8272(9) -0.0582(8) 0.6702(6) 0.110(4) Uani 1 1 d . . . . .
H28 H 0.813560 -0.106739 0.647117 0.131 Uiso 1 1 calc R U . . .
C29 C 0.8857(9) -0.0628(7) 0.7266(6) 0.108(4) Uani 1 1 d . . . . .
H29 H 0.911530 -0.114635 0.742296 0.130 Uiso 1 1 calc R U . . .
C30 C 0.9074(7) 0.0104(6) 0.7613(5) 0.083(3) Uani 1 1 d . . . . .
H30 H 0.948096 0.006879 0.799901 0.099 Uiso 1 1 calc R U . . .
C31 C 1.0043(5) 0.1731(5) 0.8340(4) 0.0552(19) Uani 1 1 d . . . . .
C32 C 1.0275(6) 0.1157(6) 0.8798(4) 0.076(3) Uani 1 1 d . . . . .
H32 H 0.984574 0.085907 0.884556 0.092 Uiso 1 1 calc R U . . .
C33 C 1.1111(6) 0.1019(7) 0.9179(5) 0.090(3) Uani 1 1 d . . . . .
H33 H 1.124732 0.062658 0.947792 0.108 Uiso 1 1 calc R U . . .
C34 C 1.1749(6) 0.1455(7) 0.9122(5) 0.097(3) Uani 1 1 d . . . . .
H34 H 1.232292 0.134978 0.937509 0.116 Uiso 1 1 calc R U . . .
C35 C 1.1545(7) 0.2039(8) 0.8699(7) 0.119(5) Uani 1 1 d . . . . .
H35 H 1.197806 0.235278 0.866773 0.143 Uiso 1 1 calc R U . . .
C36 C 1.0701(6) 0.2174(6) 0.8313(5) 0.092(3) Uani 1 1 d . . . . .
H36 H 1.057389 0.258066 0.802292 0.110 Uiso 1 1 calc R U . . .
C37 C 0.9027(5) 0.2582(6) 0.7280(4) 0.0724(15) Uani 1 1 d D U . . .
C38A C 0.9561(8) 0.2317(7) 0.7016(5) 0.078(2) Uani 0.674(13) 1 d D U P E 1
H38A H 0.987063 0.181344 0.714222 0.094 Uiso 0.674(13) 1 calc R U P E 1
C39A C 0.9638(9) 0.2778(8) 0.6582(5) 0.083(2) Uani 0.674(13) 1 d D U P E 1
H39A H 0.998929 0.259400 0.641549 0.099 Uiso 0.674(13) 1 calc R U P E 1
C40A C 0.9204(8) 0.3468(8) 0.6420(5) 0.089(2) Uani 0.674(13) 1 d D U P E 1
H40A H 0.926384 0.377018 0.612787 0.106 Uiso 0.674(13) 1 calc R U P E 1
C41A C 0.8660(8) 0.3818(8) 0.6621(5) 0.086(2) Uani 0.674(13) 1 d D U P E 1
H41A H 0.836536 0.432593 0.647859 0.103 Uiso 0.674(13) 1 calc R U P E 1
C42A C 0.8587(7) 0.3328(7) 0.7077(5) 0.081(2) Uani 0.674(13) 1 d D U P E 1
H42A H 0.823039 0.352566 0.723559 0.097 Uiso 0.674(13) 1 calc R U P E 1
C38B C 0.9154(11) 0.2260(10) 0.6812(6) 0.079(2) Uani 0.326(13) 1 d D U P E 2
H38B H 0.926103 0.168054 0.680495 0.095 Uiso 0.326(13) 1 calc R U P E 2
C39B C 0.9127(14) 0.2764(12) 0.6359(7) 0.085(2) Uani 0.326(13) 1 d D U P E 2
H39B H 0.921318 0.253517 0.605421 0.102 Uiso 0.326(13) 1 calc R U P E 2
C40B C 0.8978(12) 0.3557(12) 0.6380(7) 0.088(2) Uani 0.326(13) 1 d D U P E 2
H40B H 0.896083 0.388694 0.607416 0.106 Uiso 0.326(13) 1 calc R U P E 2
C41B C 0.8840(14) 0.3984(10) 0.6800(9) 0.085(2) Uani 0.326(13) 1 d D U P E 2
H41B H 0.873603 0.456680 0.678388 0.103 Uiso 0.326(13) 1 calc R U P E 2
C42B C 0.8870(11) 0.3450(8) 0.7266(7) 0.081(2) Uani 0.326(13) 1 d D U P E 2
H42B H 0.878079 0.369434 0.756567 0.097 Uiso 0.326(13) 1 calc R U P E 2
C43 C 0.9228(6) 0.3856(6) 0.8956(4) 0.0967(19) Uani 1 1 d D U . . .
C44A C 0.9328(9) 0.4104(8) 0.8485(7) 0.103(3) Uani 0.531(9) 1 d D U P F 1
H44A H 0.905949 0.377879 0.814898 0.123 Uiso 0.531(9) 1 calc R U P F 1
C45A C 0.9795(11) 0.4796(9) 0.8464(8) 0.110(3) Uani 0.531(9) 1 d D U P F 1
H45A H 0.984698 0.494696 0.813033 0.132 Uiso 0.531(9) 1 calc R U P F 1
C46A C 1.0194(10) 0.5269(9) 0.8990(8) 0.114(3) Uani 0.531(9) 1 d D U P F 1
H46A H 1.051918 0.574056 0.899190 0.137 Uiso 0.531(9) 1 calc R U P F 1
C47A C 1.0141(12) 0.5098(10) 0.9457(9) 0.114(3) Uani 0.531(9) 1 d D U P F 1
H47A H 1.041220 0.543407 0.978681 0.137 Uiso 0.531(9) 1 calc R U P F 1
C48A C 0.9660(10) 0.4387(9) 0.9454(8) 0.110(3) Uani 0.531(9) 1 d D U P F 1
H48A H 0.961767 0.424999 0.979304 0.132 Uiso 0.531(9) 1 calc R U P F 1
C44B C 0.9788(10) 0.3929(10) 0.8726(6) 0.105(2) Uani 0.469(9) 1 d D U P F 2
H44B H 0.996493 0.342952 0.861514 0.126 Uiso 0.469(9) 1 calc R U P F 2
C45B C 1.0120(12) 0.4681(10) 0.8641(8) 0.111(3) Uani 0.469(9) 1 d D U P F 2
H45B H 1.050729 0.470352 0.848020 0.133 Uiso 0.469(9) 1 calc R U P F 2
C46B C 0.9827(11) 0.5424(10) 0.8816(7) 0.114(3) Uani 0.469(9) 1 d D U P F 2
H46B H 1.003678 0.594553 0.876309 0.136 Uiso 0.469(9) 1 calc R U P F 2
C47B C 0.9303(13) 0.5433(10) 0.9039(9) 0.112(3) Uani 0.469(9) 1 d D U P F 2
H47B H 0.913674 0.594004 0.914769 0.135 Uiso 0.469(9) 1 calc R U P F 2
C48B C 0.8988(11) 0.4652(9) 0.9114(7) 0.107(3) Uani 0.469(9) 1 d D U P F 2
H48B H 0.860169 0.464615 0.927579 0.128 Uiso 0.469(9) 1 calc R U P F 2
C49 C 0.8068(6) 0.3225(6) 0.9372(4) 0.070(2) Uani 1 1 d . . . . .
C50 C 0.7480(10) 0.3892(8) 0.9129(5) 0.120(5) Uani 1 1 d . . . . .
H50 H 0.745598 0.416924 0.880190 0.144 Uiso 1 1 calc R U . . .
C51 C 0.6930(10) 0.4151(10) 0.9364(6) 0.142(6) Uani 1 1 d . . . . .
H51 H 0.650814 0.455926 0.917761 0.170 Uiso 1 1 calc R U . . .
C52 C 0.7024(10) 0.3798(11) 0.9869(7) 0.139(6) Uani 1 1 d . . . . .
H52 H 0.668074 0.398582 1.004058 0.167 Uiso 1 1 calc R U . . .
C53 C 0.7612(10) 0.3171(10) 1.0132(7) 0.129(5) Uani 1 1 d . . . . .
H53 H 0.767914 0.294331 1.048425 0.155 Uiso 1 1 calc R U . . .
C54 C 0.8108(8) 0.2875(7) 0.9872(5) 0.099(3) Uani 1 1 d . . . . .
H54 H 0.848172 0.242295 1.004250 0.119 Uiso 1 1 calc R U . . .
C55 C 0.9557(6) 0.2269(6) 0.9579(4) 0.0840(18) Uani 1 1 d D U . . .
C56A C 0.9361(8) 0.1510(7) 0.9790(5) 0.084(2) Uani 0.61(2) 1 d D U P G 1
H56A H 0.879183 0.132801 0.962987 0.100 Uiso 0.61(2) 1 calc R U P G 1
C57A C 0.9982(8) 0.1022(8) 1.0226(5) 0.092(2) Uani 0.61(2) 1 d D U P G 1
H57A H 0.984271 0.052332 1.036079 0.111 Uiso 0.61(2) 1 calc R U P G 1
C58A C 1.0837(9) 0.1329(10) 1.0453(6) 0.098(3) Uani 0.61(2) 1 d D U P G 1
H58A H 1.126473 0.101410 1.074558 0.117 Uiso 0.61(2) 1 calc R U P G 1
C59A C 1.1069(9) 0.2042(11) 1.0275(7) 0.099(3) Uani 0.61(2) 1 d D U P G 1
H59A H 1.164236 0.221175 1.044232 0.119 Uiso 0.61(2) 1 calc R U P G 1
C60A C 1.0435(8) 0.2540(9) 0.9828(6) 0.096(3) Uani 0.61(2) 1 d D U P G 1
H60A H 1.059012 0.303601 0.969951 0.115 Uiso 0.61(2) 1 calc R U P G 1
C56B C 0.9379(8) 0.1449(8) 0.9727(6) 0.084(2) Uani 0.39(2) 1 d D U P G 2
H56B H 0.887802 0.117587 0.947119 0.101 Uiso 0.39(2) 1 calc R U P G 2
C57B C 0.9915(10) 0.1034(10) 1.0236(8) 0.092(2) Uani 0.39(2) 1 d D U P G 2
H57B H 0.978667 0.049445 1.032613 0.110 Uiso 0.39(2) 1 calc R U P G 2
C58B C 1.0669(13) 0.1476(12) 1.0611(8) 0.097(3) Uani 0.39(2) 1 d D U P G 2
H58B H 1.104023 0.121120 1.095565 0.116 Uiso 0.39(2) 1 calc R U P G 2
C59B C 1.0880(14) 0.2252(12) 1.0500(9) 0.099(3) Uani 0.39(2) 1 d D U P G 2
H59B H 1.138521 0.251061 1.076315 0.119 Uiso 0.39(2) 1 calc R U P G 2
C60B C 1.0331(10) 0.2678(11) 0.9980(8) 0.096(3) Uani 0.39(2) 1 d D U P G 2
H60B H 1.047344 0.321715 0.990004 0.115 Uiso 0.39(2) 1 calc R U P G 2
C61 C 0.3610(8) 0.3198(9) 0.8677(6) 0.116(4) Uani 1 1 d . . . . .
H61A H 0.354965 0.305728 0.902098 0.173 Uiso 1 1 calc R U . . .
H61B H 0.349961 0.270185 0.843572 0.173 Uiso 1 1 calc R U . . .
H61C H 0.320713 0.363746 0.846685 0.173 Uiso 1 1 calc R U . . .
C62 C 0.4603(11) 0.4406(9) 0.9309(8) 0.151(6) Uani 1 1 d . . . . .
H62A H 0.460567 0.417977 0.965752 0.227 Uiso 1 1 calc R U . . .
H62B H 0.408301 0.472304 0.909835 0.227 Uiso 1 1 calc R U . . .
H62C H 0.509072 0.477406 0.940858 0.227 Uiso 1 1 calc R U . . .
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'
P P 0.1023 0.0942 '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'
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
N2 Ru1 N6 80.9(2) . .
N2 Ru1 P2 163.88(17) . .
N6 Ru1 P2 91.18(18) . .
N2 Ru1 P1 90.77(17) . .
N6 Ru1 P1 164.87(17) . .
P2 Ru1 P1 99.79(8) . .
N2 Ru1 S2 99.39(16) . .
N6 Ru1 S2 66.13(17) . .
P2 Ru1 S2 90.08(8) . .
P1 Ru1 S2 103.20(7) . .
N2 Ru1 S1 65.94(16) . .
N6 Ru1 S1 99.01(17) . .
P2 Ru1 S1 101.85(8) . .
P1 Ru1 S1 88.97(7) . .
S2 Ru1 S1 161.37(8) . .
C4 S1 Ru1 82.2(3) . .
C16 S2 Ru1 82.7(3) . .
O5 S3 C61 107.5(6) . .
O5 S3 C62 104.9(6) . .
C61 S3 C62 94.8(7) . .
C31 P1 C25 101.7(4) . .
C31 P1 C37 100.1(4) . .
C25 P1 C37 97.2(4) . .
C31 P1 Ru1 120.3(3) . .
C25 P1 Ru1 112.2(3) . .
C37 P1 Ru1 121.3(3) . .
C55 P2 C43 103.5(5) . .
C55 P2 C49 100.2(4) . .
C43 P2 C49 99.9(5) . .
C55 P2 Ru1 118.1(3) . .
C43 P2 Ru1 119.3(3) . .
C49 P2 Ru1 112.7(3) . .
C10 O1 H1A 109.5 . .
C11 O2 H2 109.5 . .
C22 O3 H3 109.5 . .
C23 O4 H4 109.5 . .
C4 N1 C3A 122.9(8) . .
C4 N1 C3B 122.8(9) . .
C4 N1 H1 118.5 . .
C3A N1 H1 118.5 . .
C4 N2 N3 116.8(6) . .
C4 N2 Ru1 102.3(5) . .
N3 N2 Ru1 140.0(4) . .
C5 N3 N2 113.3(6) . .
C8 N4 C9 118.7(9) . .
C16 N5 C15A 122.2(9) . .
C16 N5 C15B 122.1(9) . .
C16 N5 H5A 118.9 . .
C15A N5 H5A 118.9 . .
C16 N6 N7 116.1(6) . .
C16 N6 Ru1 100.9(5) . .
N7 N6 Ru1 141.2(5) . .
C17 N7 N6 115.6(7) . .
C21 N8 C20 118.9(8) . .
C2A C1A H1A1 120.0 . .
C2A C1A H1A2 120.0 . .
H1A1 C1A H1A2 120.0 . .
C1A C2A C3A 126.9(17) . .
C1A C2A H2A 116.6 . .
C3A C2A H2A 116.6 . .
C2A C3A N1 119(3) . .
C2A C3A H3A1 107.5 . .
N1 C3A H3A1 107.5 . .
C2A C3A H3A2 107.5 . .
N1 C3A H3A2 107.5 . .
H3A1 C3A H3A2 107.0 . .
C2B C1B H1B1 120.0 . .
C2B C1B H1B2 120.0 . .
H1B1 C1B H1B2 120.0 . .
C1B C2B C3B 126.8(18) . .
C1B C2B H2B 116.6 . .
C3B C2B H2B 116.6 . .
C2B C3B N1 119(3) . .
C2B C3B H3B1 107.6 . .
N1 C3B H3B1 107.6 . .
C2B C3B H3B2 107.6 . .
N1 C3B H3B2 107.6 . .
H3B1 C3B H3B2 107.0 . .
N1 C4 N2 126.1(8) . .
N1 C4 S1 124.5(6) . .
N2 C4 S1 109.4(6) . .
N3 C5 C6 123.9(7) . .
N3 C5 H5 118.1 . .
C6 C5 H5 118.1 . .
C10 C6 C7 117.5(8) . .
C10 C6 C5 121.7(8) . .
C7 C6 C5 120.7(8) . .
C8 C7 C6 117.8(9) . .
C8 C7 C11 121.9(9) . .
C6 C7 C11 120.1(7) . .
N4 C8 C7 125.2(10) . .
N4 C8 H8 117.4 . .
C7 C8 H8 117.4 . .
N4 C9 C10 120.0(10) . .
N4 C9 C12 118.3(10) . .
C10 C9 C12 121.7(11) . .
O1 C10 C9 116.7(10) . .
O1 C10 C6 122.6(8) . .
C9 C10 C6 120.6(10) . .
O2 C11 C7 113.8(8) . .
O2 C11 H11A 108.8 . .
C7 C11 H11A 108.8 . .
O2 C11 H11B 108.8 . .
C7 C11 H11B 108.8 . .
H11A C11 H11B 107.7 . .
C9 C12 H12A 109.5 . .
C9 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C9 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C14A C13A H13A 120.0 . .
C14A C13A H13B 120.0 . .
H13A C13A H13B 120.0 . .
C13A C14A C15A 150(2) . .
C13A C14A H14A 105.2 . .
C15A C14A H14A 105.2 . .
N5 C15A C14A 106.8(11) . .
N5 C15A H15A 110.4 . .
C14A C15A H15A 110.4 . .
N5 C15A H15B 110.4 . .
C14A C15A H15B 110.4 . .
H15A C15A H15B 108.6 . .
C14B C13B H13C 120.0 . .
C14B C13B H13D 120.0 . .
H13C C13B H13D 120.0 . .
C13B C14B C15B 150(2) . .
C13B C14B H14B 104.8 . .
C15B C14B H14B 104.8 . .
N5 C15B C14B 106.7(12) . .
N5 C15B H15C 110.4 . .
C14B C15B H15C 110.4 . .
N5 C15B H15D 110.4 . .
C14B C15B H15D 110.4 . .
H15C C15B H15D 108.6 . .
N5 C16 N6 124.0(8) . .
N5 C16 S2 126.1(7) . .
N6 C16 S2 109.8(6) . .
N7 C17 C18 121.7(8) . .
N7 C17 H17 119.1 . .
C18 C17 H17 119.1 . .
C19 C18 C22 116.9(7) . .
C19 C18 C17 121.3(7) . .
C22 C18 C17 121.6(7) . .
C20 C19 C18 119.5(8) . .
C20 C19 C23 118.6(8) . .
C18 C19 C23 121.9(8) . .
N8 C20 C19 122.9(9) . .
N8 C20 H20 118.6 . .
C19 C20 H20 118.6 . .
N8 C21 C22 121.1(9) . .
N8 C21 C24 116.8(9) . .
C22 C21 C24 122.0(9) . .
O3 C22 C18 121.4(7) . .
O3 C22 C21 118.0(8) . .
C18 C22 C21 120.6(8) . .
O4 C23 C19 113.5(9) . .
O4 C23 H23A 108.9 . .
C19 C23 H23A 108.9 . .
O4 C23 H23B 108.9 . .
C19 C23 H23B 108.9 . .
H23A C23 H23B 107.7 . .
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 . .
C30 C25 C26 116.6(8) . .
C30 C25 P1 124.3(7) . .
C26 C25 P1 119.0(7) . .
C27 C26 C25 121.5(10) . .
C27 C26 H26 119.3 . .
C25 C26 H26 119.3 . .
C28 C27 C26 120.4(11) . .
C28 C27 H27 119.8 . .
C26 C27 H27 119.8 . .
C27 C28 C29 120.5(10) . .
C27 C28 H28 119.8 . .
C29 C28 H28 119.8 . .
C28 C29 C30 119.9(11) . .
C28 C29 H29 120.0 . .
C30 C29 H29 120.0 . .
C25 C30 C29 121.1(10) . .
C25 C30 H30 119.5 . .
C29 C30 H30 119.5 . .
C36 C31 C32 115.9(8) . .
C36 C31 P1 123.6(7) . .
C32 C31 P1 120.5(6) . .
C33 C32 C31 121.9(9) . .
C33 C32 H32 119.1 . .
C31 C32 H32 119.1 . .
C32 C33 C34 120.1(10) . .
C32 C33 H33 120.0 . .
C34 C33 H33 120.0 . .
C35 C34 C33 119.5(10) . .
C35 C34 H34 120.2 . .
C33 C34 H34 120.2 . .
C34 C35 C36 120.4(10) . .
C34 C35 H35 119.8 . .
C36 C35 H35 119.8 . .
C31 C36 C35 122.1(10) . .
C31 C36 H36 118.9 . .
C35 C36 H36 118.9 . .
C42B C37 C38B 115.8(10) . .
C42A C37 C38A 116.0(10) . .
C42A C37 P1 124.9(8) . .
C42B C37 P1 121.7(9) . .
C38B C37 P1 121.8(8) . .
C38A C37 P1 118.9(7) . .
C39A C38A C37 122.8(11) . .
C39A C38A H38A 118.6 . .
C37 C38A H38A 118.6 . .
C40A C39A C38A 117.0(13) . .
C40A C39A H39A 121.5 . .
C38A C39A H39A 121.5 . .
C39A C40A C41A 128.2(12) . .
C39A C40A H40A 115.9 . .
C41A C40A H40A 115.9 . .
C40A C41A C42A 114.1(11) . .
C40A C41A H41A 122.9 . .
C42A C41A H41A 122.9 . .
C37 C42A C41A 121.9(12) . .
C37 C42A H42A 119.1 . .
C41A C42A H42A 119.1 . .
C39B C38B C37 123.2(12) . .
C39B C38B H38B 118.4 . .
C37 C38B H38B 118.4 . .
C40B C39B C38B 116.9(14) . .
C40B C39B H39B 121.6 . .
C38B C39B H39B 121.6 . .
C39B C40B C41B 128.1(13) . .
C39B C40B H40B 115.9 . .
C41B C40B H40B 116.0 . .
C40B C41B C42B 114.2(12) . .
C40B C41B H41B 122.9 . .
C42B C41B H41B 122.9 . .
C37 C42B C41B 121.7(12) . .
C37 C42B H42B 119.1 . .
C41B C42B H42B 119.1 . .
C44A C43 C48A 114.1(11) . .
C44B C43 C48B 114.0(12) . .
C44B C43 P2 124.1(9) . .
C44A C43 P2 123.5(9) . .
C48A C43 P2 122.0(9) . .
C48B C43 P2 121.6(9) . .
C43 C44A C45A 125.0(14) . .
C43 C44A H44A 117.5 . .
C45A C44A H44A 117.5 . .
C44A C45A C46A 115.1(14) . .
C44A C45A H45A 122.4 . .
C46A C45A H45A 122.4 . .
C47A C46A C45A 125.3(14) . .
C47A C46A H46A 117.4 . .
C45A C46A H46A 117.4 . .
C46A C47A C48A 117.2(17) . .
C46A C47A H47A 121.4 . .
C48A C47A H47A 121.4 . .
C47A C48A C43 123.3(16) . .
C47A C48A H48A 118.4 . .
C43 C48A H48A 118.4 . .
C43 C44B C45B 125.2(14) . .
C43 C44B H44B 117.4 . .
C45B C44B H44B 117.4 . .
C44B C45B C46B 115.1(14) . .
C44B C45B H45B 122.5 . .
C46B C45B H45B 122.5 . .
C47B C46B C45B 125.3(14) . .
C47B C46B H46B 117.4 . .
C45B C46B H46B 117.4 . .
C46B C47B C48B 117.1(17) . .
C46B C47B H47B 121.5 . .
C48B C47B H47B 121.5 . .
C47B C48B C43 123.4(16) . .
C47B C48B H48B 118.3 . .
C43 C48B H48B 118.3 . .
C54 C49 C50 116.3(10) . .
C54 C49 P2 124.5(7) . .
C50 C49 P2 119.1(8) . .
C51 C50 C49 121.8(12) . .
C51 C50 H50 119.1 . .
C49 C50 H50 119.1 . .
C52 C51 C50 118.6(12) . .
C52 C51 H51 120.7 . .
C50 C51 H51 120.7 . .
C51 C52 C53 121.2(14) . .
C51 C52 H52 119.4 . .
C53 C52 H52 119.4 . .
C52 C53 C54 119.5(14) . .
C52 C53 H53 120.2 . .
C54 C53 H53 120.2 . .
C49 C54 C53 122.2(11) . .
C49 C54 H54 118.9 . .
C53 C54 H54 118.9 . .
C56A C55 C60A 117.9(10) . .
C56B C55 C60B 117.4(10) . .
C56A C55 P2 119.7(8) . .
C56B C55 P2 119.0(8) . .
C60A C55 P2 122.3(9) . .
C60B C55 P2 122.0(9) . .
C57A C56A C55 122.9(11) . .
C57A C56A H56A 118.5 . .
C55 C56A H56A 118.5 . .
C56A C57A C58A 116.1(12) . .
C56A C57A H57A 121.9 . .
C58A C57A H57A 121.9 . .
C59A C58A C57A 124.2(13) . .
C59A C58A H58A 117.9 . .
C57A C58A H58A 117.9 . .
C58A C59A C60A 119.7(14) . .
C58A C59A H59A 120.1 . .
C60A C59A H59A 120.1 . .
C59A C60A C55 119.1(13) . .
C59A C60A H60A 120.4 . .
C55 C60A H60A 120.4 . .
C57B C56B C55 123.2(11) . .
C57B C56B H56B 118.4 . .
C55 C56B H56B 118.4 . .
C56B C57B C58B 116.2(12) . .
C56B C57B H57B 121.9 . .
C58B C57B H57B 121.9 . .
C59B C58B C57B 124.0(13) . .
C59B C58B H58B 118.0 . .
C57B C58B H58B 118.0 . .
C58B C59B C60B 119.8(14) . .
C58B C59B H59B 120.1 . .
C60B C59B H59B 120.1 . .
C59B C60B C55 119.4(13) . .
C59B C60B H60B 120.3 . .
C55 C60B H60B 120.3 . .
S3 C61 H61A 109.5 . .
S3 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
S3 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
S3 C62 H62A 109.5 . .
S3 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
S3 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 N2 2.168(6) .
Ru1 N6 2.178(6) .
Ru1 P2 2.309(2) .
Ru1 P1 2.311(2) .
Ru1 S2 2.416(2) .
Ru1 S1 2.4224(19) .
S1 C4 1.727(8) .
S2 C16 1.707(9) .
S3 O5 1.495(7) .
S3 C61 1.751(12) .
S3 C62 1.771(14) .
P1 C31 1.838(8) .
P1 C25 1.844(9) .
P1 C37 1.861(9) .
P2 C55 1.818(10) .
P2 C43 1.846(10) .
P2 C49 1.862(10) .
O1 C10 1.344(11) .
O1 H1A 0.8200 .
O2 C11 1.393(10) .
O2 H2 0.8200 .
O3 C22 1.358(10) .
O3 H3 0.8200 .
O4 C23 1.351(12) .
O4 H4 0.8200 .
N1 C4 1.330(10) .
N1 C3A 1.445(12) .
N1 C3B 1.447(12) .
N1 H1 0.8600 .
N2 C4 1.333(9) .
N2 N3 1.366(8) .
N3 C5 1.300(9) .
N4 C8 1.333(14) .
N4 C9 1.365(15) .
N5 C16 1.323(11) .
N5 C15A 1.460(13) .
N5 C15B 1.461(13) .
N5 H5A 0.8600 .
N6 C16 1.357(10) .
N6 N7 1.370(9) .
N7 C17 1.280(10) .
N8 C21 1.318(12) .
N8 C20 1.355(12) .
C1A C2A 1.36(2) .
C1A H1A1 0.9300 .
C1A H1A2 0.9300 .
C2A C3A 1.38(5) .
C2A H2A 0.9300 .
C3A H3A1 0.9700 .
C3A H3A2 0.9700 .
C1B C2B 1.35(2) .
C1B H1B1 0.9300 .
C1B H1B2 0.9300 .
C2B C3B 1.39(5) .
C2B H2B 0.9300 .
C3B H3B1 0.9700 .
C3B H3B2 0.9700 .
C5 C6 1.442(11) .
C5 H5 0.9300 .
C6 C10 1.408(13) .
C6 C7 1.417(12) .
C7 C8 1.373(13) .
C7 C11 1.523(13) .
C8 H8 0.9300 .
C9 C10 1.406(14) .
C9 C12 1.518(16) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13A C14A 1.28(2) .
C13A H13A 0.9300 .
C13A H13B 0.9300 .
C14A C15A 1.49(2) .
C14A H14A 0.9300 .
C15A H15A 0.9700 .
C15A H15B 0.9700 .
C13B C14B 1.28(2) .
C13B H13C 0.9300 .
C13B H13D 0.9300 .
C14B C15B 1.48(2) .
C14B H14B 0.9300 .
C15B H15C 0.9700 .
C15B H15D 0.9700 .
C17 C18 1.465(11) .
C17 H17 0.9300 .
C18 C19 1.387(11) .
C18 C22 1.397(11) .
C19 C20 1.376(12) .
C19 C23 1.520(13) .
C20 H20 0.9300 .
C21 C22 1.402(12) .
C21 C24 1.502(14) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 C30 1.379(12) .
C25 C26 1.392(13) .
C26 C27 1.381(13) .
C26 H26 0.9300 .
C27 C28 1.341(16) .
C27 H27 0.9300 .
C28 C29 1.352(17) .
C28 H28 0.9300 .
C29 C30 1.401(14) .
C29 H29 0.9300 .
C30 H30 0.9300 .
C31 C36 1.363(12) .
C31 C32 1.393(12) .
C32 C33 1.359(13) .
C32 H32 0.9300 .
C33 C34 1.361(14) .
C33 H33 0.9300 .
C34 C35 1.343(15) .
C34 H34 0.9300 .
C35 C36 1.373(14) .
C35 H35 0.9300 .
C36 H36 0.9300 .
C37 C42A 1.368(14) .
C37 C42B 1.388(15) .
C37 C38B 1.407(14) .
C37 C38A 1.427(14) .
C38A C39A 1.383(15) .
C38A H38A 0.9300 .
C39A C40A 1.279(16) .
C39A H39A 0.9300 .
C40A C41A 1.374(17) .
C40A H40A 0.9300 .
C41A C42A 1.452(15) .
C41A H41A 0.9300 .
C42A H42A 0.9300 .
C38B C39B 1.390(15) .
C38B H38B 0.9300 .
C39B C40B 1.279(17) .
C39B H39B 0.9300 .
C40B C41B 1.375(17) .
C40B H40B 0.9300 .
C41B C42B 1.444(15) .
C41B H41B 0.9300 .
C42B H42B 0.9300 .
C43 C44B 1.344(16) .
C43 C44A 1.351(16) .
C43 C48A 1.429(17) .
C43 C48B 1.432(17) .
C44A C45A 1.370(16) .
C44A H44A 0.9300 .
C45A C46A 1.423(19) .
C45A H45A 0.9300 .
C46A C47A 1.27(2) .
C46A H46A 0.9300 .
C47A C48A 1.391(19) .
C47A H47A 0.9300 .
C48A H48A 0.9300 .
C44B C45B 1.373(16) .
C44B H44B 0.9300 .
C45B C46B 1.422(19) .
C45B H45B 0.9300 .
C46B C47B 1.27(2) .
C46B H46B 0.9300 .
C47B C48B 1.390(19) .
C47B H47B 0.9300 .
C48B H48B 0.9300 .
C49 C54 1.369(14) .
C49 C50 1.400(15) .
C50 C51 1.394(18) .
C50 H50 0.9300 .
C51 C52 1.35(2) .
C51 H51 0.9300 .
C52 C53 1.362(19) .
C52 H52 0.9300 .
C53 C54 1.378(15) .
C53 H53 0.9300 .
C54 H54 0.9300 .
C55 C56A 1.411(14) .
C55 C56B 1.415(14) .
C55 C60A 1.430(15) .
C55 C60B 1.432(16) .
C56A C57A 1.390(13) .
C56A H56A 0.9300 .
C57A C58A 1.414(17) .
C57A H57A 0.9300 .
C58A C59A 1.338(18) .
C58A H58A 0.9300 .
C59A C60A 1.420(17) .
C59A H59A 0.9300 .
C60A H60A 0.9300 .
C56B C57B 1.386(13) .
C56B H56B 0.9300 .
C57B C58B 1.415(17) .
C57B H57B 0.9300 .
C58B C59B 1.339(18) .
C58B H58B 0.9300 .
C59B C60B 1.418(17) .
C59B H59B 0.9300 .
C60B H60B 0.9300 .
C61 H61A 0.9600 .
C61 H61B 0.9600 .
C61 H61C 0.9600 .
C62 H62A 0.9600 .
C62 H62B 0.9600 .
C62 H62C 0.9600 .
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
O1 H1A N3 0.82 2.00 2.706(9) 144.0 .
O2 H2 N8 0.82 2.02 2.811(9) 162.8 2_656
O3 H3 N7 0.82 1.88 2.609(9) 147.5 .
O4 H4 O2 0.82 2.23 2.844(10) 132.0 4_566
N1 H1 O5 0.86 2.15 2.908(10) 146.2 2_646
N5 H5A O5 0.86 2.23 2.920(10) 136.7 .
C5 H5 S2 0.93 2.70 3.407(8) 133.4 .
C14B H14B O5 0.93 2.35 3.20(3) 152.4 .
C15B H15D S2 0.97 2.64 3.128(15) 111.5 .
C17 H17 S1 0.93 2.79 3.482(8) 132.2 .
C32 H32 S1 0.93 2.86 3.675(9) 146.5 .
C42A H42A S2 0.93 2.44 3.321(13) 157.6 .
C42B H42B S2 0.93 2.84 3.423(15) 122.2 .
C56A H56A S1 0.93 2.84 3.390(11) 118.9 .
C56B H56B S1 0.93 2.44 3.253(15) 146.1 .
C61 H61A N4 0.96 2.49 3.356(16) 150.0 4_566
C61 H61B O3 0.96 2.56 3.250(16) 129.4 .
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
C4 N2 N3 C5 -165.4(7) . . . .
Ru1 N2 N3 C5 27.3(10) . . . .
C16 N6 N7 C17 -170.1(8) . . . .
Ru1 N6 N7 C17 28.6(11) . . . .
C1A C2A C3A N1 -128.8(19) . . . .
C4 N1 C3A C2A -85(2) . . . .
C1B C2B C3B N1 123(2) . . . .
C4 N1 C3B C2B 94.3(18) . . . .
C3A N1 C4 N2 178(2) . . . .
C3B N1 C4 N2 175(3) . . . .
C3A N1 C4 S1 -3(3) . . . .
C3B N1 C4 S1 -5(3) . . . .
N3 N2 C4 N1 4.3(11) . . . .
Ru1 N2 C4 N1 176.0(7) . . . .
N3 N2 C4 S1 -175.1(5) . . . .
Ru1 N2 C4 S1 -3.4(6) . . . .
Ru1 S1 C4 N1 -176.4(7) . . . .
Ru1 S1 C4 N2 3.0(5) . . . .
N2 N3 C5 C6 -176.6(7) . . . .
N3 C5 C6 C10 14.8(13) . . . .
N3 C5 C6 C7 -169.1(8) . . . .
C10 C6 C7 C8 -1.2(13) . . . .
C5 C6 C7 C8 -177.5(8) . . . .
C10 C6 C7 C11 174.0(8) . . . .
C5 C6 C7 C11 -2.3(13) . . . .
C9 N4 C8 C7 -2.0(17) . . . .
C6 C7 C8 N4 3.8(16) . . . .
C11 C7 C8 N4 -171.3(10) . . . .
C8 N4 C9 C10 -2.4(17) . . . .
C8 N4 C9 C12 178.7(11) . . . .
N4 C9 C10 O1 -176.6(10) . . . .
C12 C9 C10 O1 2.2(17) . . . .
N4 C9 C10 C6 4.8(17) . . . .
C12 C9 C10 C6 -176.4(11) . . . .
C7 C6 C10 O1 178.6(9) . . . .
C5 C6 C10 O1 -5.1(15) . . . .
C7 C6 C10 C9 -2.9(14) . . . .
C5 C6 C10 C9 173.4(9) . . . .
C8 C7 C11 O2 1.6(13) . . . .
C6 C7 C11 O2 -173.4(8) . . . .
C16 N5 C15A C14A -81.4(17) . . . .
C13A C14A C15A N5 103(4) . . . .
C16 N5 C15B C14B -116.3(18) . . . .
C13B C14B C15B N5 141(6) . . . .
C15A N5 C16 N6 178.4(11) . . . .
C15B N5 C16 N6 -169.4(12) . . . .
C15A N5 C16 S2 3.3(16) . . . .
C15B N5 C16 S2 15.4(17) . . . .
N7 N6 C16 N5 10.1(13) . . . .
Ru1 N6 C16 N5 178.2(9) . . . .
N7 N6 C16 S2 -174.1(6) . . . .
Ru1 N6 C16 S2 -5.9(7) . . . .
Ru1 S2 C16 N5 -179.0(10) . . . .
Ru1 S2 C16 N6 5.3(6) . . . .
N6 N7 C17 C18 -174.4(7) . . . .
N7 C17 C18 C19 179.6(8) . . . .
N7 C17 C18 C22 3.8(12) . . . .
C22 C18 C19 C20 -1.4(12) . . . .
C17 C18 C19 C20 -177.5(8) . . . .
C22 C18 C19 C23 -179.1(9) . . . .
C17 C18 C19 C23 4.9(13) . . . .
C21 N8 C20 C19 0.0(14) . . . .
C18 C19 C20 N8 1.0(15) . . . .
C23 C19 C20 N8 178.7(9) . . . .
C20 N8 C21 C22 -0.5(14) . . . .
C20 N8 C21 C24 177.8(10) . . . .
C19 C18 C22 O3 -179.9(8) . . . .
C17 C18 C22 O3 -3.9(13) . . . .
C19 C18 C22 C21 0.9(12) . . . .
C17 C18 C22 C21 177.0(8) . . . .
N8 C21 C22 O3 -179.2(9) . . . .
C24 C21 C22 O3 2.6(15) . . . .
N8 C21 C22 C18 0.0(14) . . . .
C24 C21 C22 C18 -178.2(10) . . . .
C20 C19 C23 O4 -106.1(10) . . . .
C18 C19 C23 O4 71.5(12) . . . .
C31 P1 C25 C30 32.8(9) . . . .
C37 P1 C25 C30 134.7(8) . . . .
Ru1 P1 C25 C30 -97.1(8) . . . .
C31 P1 C25 C26 -149.8(7) . . . .
C37 P1 C25 C26 -47.8(7) . . . .
Ru1 P1 C25 C26 80.3(7) . . . .
C30 C25 C26 C27 -0.9(14) . . . .
P1 C25 C26 C27 -178.5(8) . . . .
C25 C26 C27 C28 0.6(17) . . . .
C26 C27 C28 C29 0(2) . . . .
C27 C28 C29 C30 -1(2) . . . .
C26 C25 C30 C29 0.2(14) . . . .
P1 C25 C30 C29 177.7(9) . . . .
C28 C29 C30 C25 0.6(19) . . . .
C25 P1 C31 C36 107.1(9) . . . .
C37 P1 C31 C36 7.5(9) . . . .
Ru1 P1 C31 C36 -128.3(8) . . . .
C25 P1 C31 C32 -73.5(8) . . . .
C37 P1 C31 C32 -173.2(8) . . . .
Ru1 P1 C31 C32 51.1(8) . . . .
C36 C31 C32 C33 -3.0(15) . . . .
P1 C31 C32 C33 177.6(8) . . . .
C31 C32 C33 C34 0.8(17) . . . .
C32 C33 C34 C35 1.9(19) . . . .
C33 C34 C35 C36 -2(2) . . . .
C32 C31 C36 C35 2.6(17) . . . .
P1 C31 C36 C35 -178.1(10) . . . .
C34 C35 C36 C31 0(2) . . . .
C31 P1 C37 C42A -129.5(6) . . . .
C25 P1 C37 C42A 127.2(6) . . . .
Ru1 P1 C37 C42A 5.7(7) . . . .
C31 P1 C37 C42B -102.1(9) . . . .
C25 P1 C37 C42B 154.5(9) . . . .
Ru1 P1 C37 C42B 33.1(9) . . . .
C31 P1 C37 C38B 87.7(9) . . . .
C25 P1 C37 C38B -15.7(9) . . . .
Ru1 P1 C37 C38B -137.2(9) . . . .
C31 P1 C37 C38A 55.9(6) . . . .
C25 P1 C37 C38A -47.5(6) . . . .
Ru1 P1 C37 C38A -169.0(5) . . . .
C42A C37 C38A C39A 0.03(17) . . . .
P1 C37 C38A C39A 175.2(5) . . . .
C37 C38A C39A C40A 0.05(19) . . . .
C38A C39A C40A C41A -0.1(5) . . . .
C39A C40A C41A C42A 0.1(6) . . . .
C38A C37 C42A C41A 0.0(4) . . . .
P1 C37 C42A C41A -174.8(6) . . . .
C40A C41A C42A C37 0.0(5) . . . .
C42B C37 C38B C39B 0.02(18) . . . .
P1 C37 C38B C39B 170.8(7) . . . .
C37 C38B C39B C40B -0.03(19) . . . .
C38B C39B C40B C41B 0.1(5) . . . .
C39B C40B C41B C42B -0.1(6) . . . .
C38B C37 C42B C41B -0.1(4) . . . .
P1 C37 C42B C41B -170.8(7) . . . .
C40B C41B C42B C37 0.1(5) . . . .
C55 P2 C43 C44B 75.3(9) . . . .
C49 P2 C43 C44B 178.5(8) . . . .
Ru1 P2 C43 C44B -58.4(9) . . . .
C55 P2 C43 C44A 117.7(8) . . . .
C49 P2 C43 C44A -139.1(8) . . . .
Ru1 P2 C43 C44A -16.0(9) . . . .
C55 P2 C43 C48A -54.0(8) . . . .
C49 P2 C43 C48A 49.1(8) . . . .
Ru1 P2 C43 C48A 172.3(7) . . . .
C55 P2 C43 C48B -112.0(8) . . . .
C49 P2 C43 C48B -8.9(9) . . . .
Ru1 P2 C43 C48B 114.3(8) . . . .
C48A C43 C44A C45A -0.01(18) . . . .
P2 C43 C44A C45A -172.3(8) . . . .
C43 C44A C45A C46A 0.17(18) . . . .
C44A C45A C46A C47A -0.5(5) . . . .
C45A C46A C47A C48A 0.6(6) . . . .
C46A C47A C48A C43 -0.4(6) . . . .
C44A C43 C48A C47A 0.1(4) . . . .
P2 C43 C48A C47A 172.6(8) . . . .
C48B C43 C44B C45B 0.00(18) . . . .
P2 C43 C44B C45B 173.2(7) . . . .
C43 C44B C45B C46B -0.10(19) . . . .
C44B C45B C46B C47B 0.3(5) . . . .
C45B C46B C47B C48B -0.4(6) . . . .
C46B C47B C48B C43 0.2(6) . . . .
C44B C43 C48B C47B -0.1(4) . . . .
P2 C43 C48B C47B -173.4(8) . . . .
C55 P2 C49 C54 -19.6(10) . . . .
C43 P2 C49 C54 -125.5(10) . . . .
Ru1 P2 C49 C54 106.9(9) . . . .
C55 P2 C49 C50 162.6(10) . . . .
C43 P2 C49 C50 56.8(10) . . . .
Ru1 P2 C49 C50 -70.9(10) . . . .
C54 C49 C50 C51 -3.7(19) . . . .
P2 C49 C50 C51 174.2(11) . . . .
C49 C50 C51 C52 6(2) . . . .
C50 C51 C52 C53 -3(3) . . . .
C51 C52 C53 C54 -2(3) . . . .
C50 C49 C54 C53 -1.3(19) . . . .
P2 C49 C54 C53 -179.1(11) . . . .
C52 C53 C54 C49 4(2) . . . .
C43 P2 C55 C56A 171.0(7) . . . .
C49 P2 C55 C56A 68.1(7) . . . .
Ru1 P2 C55 C56A -54.7(7) . . . .
C43 P2 C55 C56B -179.7(10) . . . .
C49 P2 C55 C56B 77.4(10) . . . .
Ru1 P2 C55 C56B -45.4(10) . . . .
C43 P2 C55 C60A -10.9(8) . . . .
C49 P2 C55 C60A -113.8(8) . . . .
Ru1 P2 C55 C60A 123.5(7) . . . .
C43 P2 C55 C60B 14.9(12) . . . .
C49 P2 C55 C60B -88.0(11) . . . .
Ru1 P2 C55 C60B 149.3(11) . . . .
C60A C55 C56A C57A 0.09(17) . . . .
P2 C55 C56A C57A 178.3(6) . . . .
C55 C56A C57A C58A -0.01(17) . . . .
C56A C57A C58A C59A 0.1(4) . . . .
C57A C58A C59A C60A -0.2(6) . . . .
C58A C59A C60A C55 0.3(5) . . . .
C56A C55 C60A C59A -0.2(4) . . . .
P2 C55 C60A C59A -178.4(7) . . . .
C60B C55 C56B C57B -0.05(17) . . . .
P2 C55 C56B C57B -166.1(8) . . . .
C55 C56B C57B C58B -0.02(17) . . . .
C56B C57B C58B C59B 0.0(4) . . . .
C57B C58B C59B C60B 0.1(6) . . . .
C58B C59B C60B C55 -0.1(5) . . . .
C56B C55 C60B C59B 0.1(4) . . . .
P2 C55 C60B C59B 165.7(9) . . . .
