#------------------------------------------------------------------------------
#$Date: 2021-07-09 12:43:02 +0300 (Fri, 09 Jul 2021) $
#$Revision: 267433 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/40/1564096.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_1564096
loop_
_publ_author_name
'Murugan, Kaliyappan'
'Vijayapritha, Subbarayan'
'Viswanathamurthi, Periasamy'
'Saravanan, Kandasamy'
'Vijayan, Paranthaman'
'Ojwach, Stephen O.'
_publ_section_title
;
 Ru(II) complexes containing
 (2-(pyren-1-ylmethylene)hydrazinyl)benzothiazole: Synthesis, solid-state
 structure, computational study and catalysis in N-alkylation reactions
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119864
_journal_paper_doi               10.1016/j.ica.2020.119864
_journal_volume                  512
_journal_year                    2020
_chemical_formula_moiety         'C61 H45 N3 O P2 Ru S'
_chemical_formula_sum            'C61 H45 N3 O P2 Ru S'
_chemical_formula_weight         1031.07
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                96.369(4)
_cell_angle_beta                 104.386(4)
_cell_angle_gamma                96.658(4)
_cell_formula_units_Z            2
_cell_length_a                   10.6204(10)
_cell_length_b                   13.8955(12)
_cell_length_c                   17.3879(16)
_cell_measurement_reflns_used    9939
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.68
_cell_measurement_theta_min      2.31
_cell_volume                     2442.6(4)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0787
_diffrn_reflns_av_unetI/netI     0.0952
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            40281
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.206
_diffrn_reflns_theta_min         1.222
_exptl_absorpt_coefficient_mu    0.476
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1060
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_refine_diff_density_max         3.109
_refine_diff_density_min         -1.974
_refine_diff_density_rms         0.203
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     626
_refine_ls_number_reflns         13012
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.1253
_refine_ls_R_factor_gt           0.0852
_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)+(0.1690P)²+7.7632P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2693
_refine_ls_wR_factor_ref         0.3009
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8909
_reflns_number_total             13012
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            complex3.cif
_cod_data_source_block           shelx
_cod_database_code               1564096
_shelx_shelxl_version_number     2018/3
_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.
;
loop_
_space_group_symop_operation_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_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 0.17537(5) 0.35641(3) 0.72454(3) 0.02361(16) Uani 1 1 d . . . . .
P2 P 0.21694(15) 0.51291(11) 0.80216(9) 0.0241(3) Uani 1 1 d . . . . .
S1 S -0.24643(16) 0.34835(14) 0.73959(10) 0.0372(4) Uani 1 1 d . . . . .
P1 P 0.13270(16) 0.20989(11) 0.63388(9) 0.0274(3) Uani 1 1 d . . . . .
N3 N -0.0259(4) 0.3673(3) 0.6986(3) 0.0220(9) Uani 1 1 d . . . . .
N2 N -0.0209(5) 0.2981(4) 0.8182(3) 0.0333(12) Uani 1 1 d . . . . .
C19 C -0.1187(6) 0.3978(4) 0.6375(4) 0.0275(12) Uani 1 1 d . . . . .
C42 C -0.2274(10) 0.1653(8) 0.4709(6) 0.072(3) Uani 1 1 d . . . . .
H42 H -0.261783 0.168086 0.416623 0.087 Uiso 1 1 calc R U . . .
C44 C 0.2475(7) 0.5152(5) 0.9113(3) 0.0318(13) Uani 1 1 d . . . . .
N1 N 0.1059(5) 0.2863(4) 0.8155(3) 0.0291(11) Uani 1 1 d . . . . .
C24 C -0.2437(6) 0.3925(5) 0.6493(4) 0.0327(13) Uani 1 1 d . . . . .
C14 C 0.2758(8) 0.0675(6) 0.9258(5) 0.0478(19) Uani 1 1 d . . . . .
H14 H 0.293932 0.088652 0.880208 0.057 Uiso 1 1 calc R U . . .
C16 C 0.1359(7) 0.1989(5) 0.9355(4) 0.0331(13) Uani 1 1 d . . . . .
C17 C 0.1698(7) 0.2381(5) 0.8679(4) 0.0327(13) Uani 1 1 d . . . . .
H17 H 0.251234 0.226528 0.861140 0.039 Uiso 1 1 calc R U . . .
C32 C 0.2101(7) 0.2059(5) 0.5505(4) 0.0309(13) Uani 1 1 d . . . . .
C56 C 0.0810(6) 0.5824(4) 0.7731(3) 0.0269(12) Uani 1 1 d . . . . .
C7 C 0.2516(9) -0.1135(6) 1.1591(5) 0.055(2) Uani 1 1 d . . . . .
H7 H 0.234519 -0.136894 1.204180 0.066 Uiso 1 1 calc R U . . .
O1 O 0.4630(6) 0.3438(5) 0.7678(5) 0.070(2) Uani 1 1 d . . . . .
C3 C 0.0841(7) 0.1294(5) 1.0734(4) 0.0386(15) Uani 1 1 d . . . . .
C51 C 0.4147(8) 0.5837(6) 0.7326(5) 0.0498(19) Uani 1 1 d . . . . .
H51 H 0.385861 0.527884 0.694459 0.060 Uiso 1 1 calc R U . . .
C61 C 0.0787(7) 0.6384(5) 0.7114(4) 0.0402(16) Uani 1 1 d . . . . .
H61 H 0.149854 0.646380 0.689302 0.048 Uiso 1 1 calc R U . . .
C26 C 0.1870(8) 0.1010(5) 0.6764(4) 0.0364(15) Uani 1 1 d . . . . .
C15 C 0.1942(7) 0.1184(5) 0.9646(4) 0.0334(14) Uani 1 1 d . . . . .
C20 C -0.0971(7) 0.4275(5) 0.5678(4) 0.0361(14) Uani 1 1 d . . . . .
H20 H -0.013878 0.431133 0.559111 0.043 Uiso 1 1 calc R U . . .
C35 C 0.3346(9) 0.1971(7) 0.4271(5) 0.051(2) Uani 1 1 d . . . . .
H35 H 0.378086 0.193759 0.386791 0.061 Uiso 1 1 calc R U . . .
C38 C -0.0421(7) 0.1742(5) 0.5841(4) 0.0376(15) Uani 1 1 d . . . . .
C10 C 0.3042(8) -0.0461(6) 1.0232(5) 0.0432(17) Uani 1 1 d . . . . .
C12 C 0.1678(7) 0.0833(5) 1.0335(4) 0.0310(13) Uani 1 1 d . . . . .
C13 C 0.3274(9) -0.0104(7) 0.9532(5) 0.055(2) Uani 1 1 d . . . . .
H13 H 0.379556 -0.041768 0.925793 0.066 Uiso 1 1 calc R U . . .
C57 C -0.0264(7) 0.5718(5) 0.8047(4) 0.0367(14) Uani 1 1 d . . . . .
H57 H -0.027068 0.532614 0.844611 0.044 Uiso 1 1 calc R U . . .
C21 C -0.2012(8) 0.4518(6) 0.5112(5) 0.0476(18) Uani 1 1 d . . . . .
H21 H -0.187765 0.471319 0.463977 0.057 Uiso 1 1 calc R U . . .
C58 C -0.1331(8) 0.6193(6) 0.7770(5) 0.0478(18) Uani 1 1 d . . . . .
H58 H -0.203329 0.613985 0.800066 0.057 Uiso 1 1 calc R U . . .
C43 C -0.0937(9) 0.1803(7) 0.5039(5) 0.054(2) Uani 1 1 d . . . . .
H43 H -0.037529 0.194661 0.471998 0.064 Uiso 1 1 calc R U . . .
C4 C 0.0591(9) 0.0931(6) 1.1431(5) 0.053(2) Uani 1 1 d . . . . .
H4 H 0.005112 0.123509 1.169644 0.063 Uiso 1 1 calc R U . . .
C45 C 0.3249(7) 0.4490(6) 0.9447(4) 0.0395(15) Uani 1 1 d . . . . .
H45 H 0.358015 0.406475 0.912195 0.047 Uiso 1 1 calc R U . . .
C50 C 0.3542(7) 0.5995(5) 0.7945(4) 0.0342(14) Uani 1 1 d . . . . .
C6 C 0.1963(8) -0.0319(6) 1.1326(4) 0.0452(18) Uani 1 1 d . . . . .
C1 C 0.0537(8) 0.2423(5) 0.9766(4) 0.0428(17) Uani 1 1 d . . . . .
H1 H 0.015266 0.295164 0.958259 0.051 Uiso 1 1 calc R U . . .
C11 C 0.2235(7) 0.0024(5) 1.0632(4) 0.0370(15) Uani 1 1 d . . . . .
C31 C 0.1029(9) 0.0193(5) 0.6785(5) 0.0489(19) Uani 1 1 d . . . . .
H31 H 0.012632 0.017595 0.659266 0.059 Uiso 1 1 calc R U . . .
C8 C 0.3299(10) -0.1590(6) 1.1199(6) 0.060(2) Uani 1 1 d . . . . .
H8 H 0.365928 -0.212435 1.138964 0.072 Uiso 1 1 calc R U . . .
C39 C -0.1277(8) 0.1544(5) 0.6313(5) 0.0438(17) Uani 1 1 d . . . . .
H39 H -0.094200 0.151032 0.685544 0.053 Uiso 1 1 calc R U . . .
C55 C 0.4005(8) 0.6847(5) 0.8497(5) 0.0458(17) Uani 1 1 d . . . . .
H55 H 0.361652 0.696601 0.891567 0.055 Uiso 1 1 calc R U . . .
C37 C 0.2741(9) 0.2897(6) 0.5332(4) 0.0449(17) Uani 1 1 d . . . . .
H37 H 0.275422 0.349959 0.562895 0.054 Uiso 1 1 calc R U . . .
C9 C 0.3565(10) -0.1269(6) 1.0523(6) 0.057(2) Uani 1 1 d . . . . .
H9 H 0.409458 -0.159116 1.026121 0.069 Uiso 1 1 calc R U . . .
C36 C 0.3366(9) 0.2849(7) 0.4717(5) 0.056(2) Uani 1 1 d . . . . .
H36 H 0.380020 0.341843 0.460952 0.067 Uiso 1 1 calc R U . . .
C27 C 0.3221(9) 0.1015(6) 0.7064(5) 0.055(2) Uani 1 1 d . . . . .
H27 H 0.380600 0.156682 0.706334 0.066 Uiso 1 1 calc R U . . .
C49 C 0.2006(9) 0.5791(6) 0.9614(4) 0.051(2) Uani 1 1 d . . . . .
H49 H 0.149696 0.624573 0.939751 0.061 Uiso 1 1 calc R U . . .
C23 C -0.3480(7) 0.4179(6) 0.5934(5) 0.0441(17) Uani 1 1 d . . . . .
H23 H -0.431070 0.415281 0.602342 0.053 Uiso 1 1 calc R U . . .
C33 C 0.2072(11) 0.1178(6) 0.5039(5) 0.058(2) Uani 1 1 d . . . . .
H33 H 0.163896 0.060416 0.514056 0.070 Uiso 1 1 calc R U . . .
C59 C -0.1354(8) 0.6733(6) 0.7167(6) 0.054(2) Uani 1 1 d . . . . .
H59 H -0.207772 0.704293 0.698095 0.065 Uiso 1 1 calc R U . . .
C60 C -0.0324(9) 0.6825(6) 0.6831(5) 0.051(2) Uani 1 1 d . . . . .
H60 H -0.035970 0.718592 0.640790 0.061 Uiso 1 1 calc R U . . .
C18 C -0.0799(6) 0.3371(4) 0.7559(4) 0.0279(12) Uani 1 1 d . . . . .
C2 C 0.0288(8) 0.2080(6) 1.0437(4) 0.0431(17) Uani 1 1 d . . . . .
H2 H -0.026159 0.238171 1.069610 0.052 Uiso 1 1 calc R U . . .
C41 C -0.3103(9) 0.1462(8) 0.5191(7) 0.075(3) Uani 1 1 d . . . . .
H41 H -0.400788 0.137387 0.497215 0.090 Uiso 1 1 calc R U . . .
C54 C 0.5028(9) 0.7516(6) 0.8435(6) 0.052(2) Uani 1 1 d . . . . .
H54 H 0.532416 0.807591 0.881451 0.063 Uiso 1 1 calc R U . . .
C22 C -0.3249(8) 0.4473(6) 0.5245(5) 0.051(2) Uani 1 1 d . . . . .
H22 H -0.393564 0.464303 0.486165 0.061 Uiso 1 1 calc R U . . .
C5 C 0.1118(10) 0.0166(7) 1.1709(5) 0.059(2) Uani 1 1 d . . . . .
H5 H 0.092925 -0.005428 1.215969 0.071 Uiso 1 1 calc R U . . .
C52 C 0.5195(10) 0.6527(7) 0.7280(6) 0.064(3) Uani 1 1 d . . . . .
H52 H 0.561280 0.641190 0.687522 0.077 Uiso 1 1 calc R U . . .
C28 C 0.3692(12) 0.0212(7) 0.7360(6) 0.071(3) Uani 1 1 d . . . . .
H28 H 0.459397 0.021965 0.754808 0.085 Uiso 1 1 calc R U . . .
C29 C 0.2845(13) -0.0598(7) 0.7379(5) 0.069(3) Uani 1 1 d . . . . .
H29 H 0.316694 -0.113741 0.758450 0.083 Uiso 1 1 calc R U . . .
C30 C 0.1521(13) -0.0611(6) 0.7094(6) 0.069(3) Uani 1 1 d . . . . .
H30 H 0.094346 -0.116247 0.710656 0.082 Uiso 1 1 calc R U . . .
C34 C 0.2684(12) 0.1145(7) 0.4422(6) 0.070(3) Uani 1 1 d . . . . .
H34 H 0.264264 0.055051 0.410670 0.084 Uiso 1 1 calc R U . . .
C40 C -0.2610(8) 0.1400(6) 0.5984(6) 0.059(2) Uani 1 1 d . . . . .
H40 H -0.317703 0.125965 0.630082 0.071 Uiso 1 1 calc R U . . .
C48 C 0.2290(10) 0.5756(8) 1.0428(5) 0.062(2) Uani 1 1 d . . . . .
H48 H 0.197317 0.618799 1.075568 0.074 Uiso 1 1 calc R U . . .
C53 C 0.5609(9) 0.7366(7) 0.7824(7) 0.064(2) Uani 1 1 d . . . . .
H53 H 0.628151 0.782984 0.777745 0.077 Uiso 1 1 calc R U . . .
C47 C 0.3036(10) 0.5090(7) 1.0754(5) 0.060(2) Uani 1 1 d . . . . .
H47 H 0.321144 0.505875 1.130116 0.072 Uiso 1 1 calc R U . . .
C25 C 0.3522(7) 0.3481(5) 0.7507(4) 0.0376(15) Uani 1 1 d . . . . .
C46 C 0.3530(9) 0.4461(7) 1.0267(5) 0.056(2) Uani 1 1 d . . . . .
H46 H 0.405248 0.401682 1.049028 0.067 Uiso 1 1 calc R U . . .
H1A H 0.201(5) 0.406(4) 0.656(3) 0.002(11) Uiso 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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C25 Ru1 N3 178.1(3) . .
C25 Ru1 N1 103.5(3) . .
N3 Ru1 N1 75.17(19) . .
C25 Ru1 P1 90.4(2) . .
N3 Ru1 P1 91.03(13) . .
N1 Ru1 P1 93.63(15) . .
C25 Ru1 P2 90.6(2) . .
N3 Ru1 P2 88.14(13) . .
N1 Ru1 P2 92.61(15) . .
P1 Ru1 P2 173.27(5) . .
C25 Ru1 H1A 86(2) . .
N3 Ru1 H1A 96(2) . .
N1 Ru1 H1A 171(2) . .
P1 Ru1 H1A 85.5(19) . .
P2 Ru1 H1A 87.9(19) . .
C50 P2 C56 100.7(3) . .
C50 P2 C44 102.4(3) . .
C56 P2 C44 105.6(3) . .
C50 P2 Ru1 118.2(2) . .
C56 P2 Ru1 111.9(2) . .
C44 P2 Ru1 116.1(2) . .
C18 S1 C24 89.5(3) . .
C38 P1 C32 103.5(3) . .
C38 P1 C26 105.3(3) . .
C32 P1 C26 99.3(3) . .
C38 P1 Ru1 112.5(2) . .
C32 P1 Ru1 118.1(2) . .
C26 P1 Ru1 116.2(2) . .
C18 N3 C19 111.6(5) . .
C18 N3 Ru1 111.7(4) . .
C19 N3 Ru1 136.7(4) . .
C18 N2 N1 110.6(5) . .
C20 C19 C24 119.6(6) . .
C20 C19 N3 126.2(6) . .
C24 C19 N3 114.2(5) . .
C43 C42 C41 119.3(10) . .
C43 C42 H42 120.3 . .
C41 C42 H42 120.3 . .
C45 C44 C49 119.0(6) . .
C45 C44 P2 116.3(5) . .
C49 C44 P2 124.8(5) . .
C17 N1 N2 117.1(5) . .
C17 N1 Ru1 127.8(5) . .
N2 N1 Ru1 115.1(4) . .
C19 C24 C23 121.6(6) . .
C19 C24 S1 110.7(5) . .
C23 C24 S1 127.7(6) . .
C13 C14 C15 121.8(7) . .
C13 C14 H14 119.1 . .
C15 C14 H14 119.1 . .
C1 C16 C15 118.6(6) . .
C1 C16 C17 121.9(6) . .
C15 C16 C17 119.3(6) . .
N1 C17 C16 130.8(6) . .
N1 C17 H17 114.6 . .
C16 C17 H17 114.6 . .
C37 C32 C33 118.3(6) . .
C37 C32 P1 121.3(5) . .
C33 C32 P1 120.4(5) . .
C57 C56 C61 119.2(6) . .
C57 C56 P2 121.4(5) . .
C61 C56 P2 119.0(5) . .
C8 C7 C6 121.1(8) . .
C8 C7 H7 119.4 . .
C6 C7 H7 119.4 . .
C2 C3 C12 119.0(6) . .
C2 C3 C4 122.0(7) . .
C12 C3 C4 119.0(7) . .
C50 C51 C52 119.7(8) . .
C50 C51 H51 120.2 . .
C52 C51 H51 120.2 . .
C56 C61 C60 118.9(7) . .
C56 C61 H61 120.5 . .
C60 C61 H61 120.5 . .
C31 C26 C27 118.5(7) . .
C31 C26 P1 123.8(6) . .
C27 C26 P1 117.7(6) . .
C12 C15 C16 119.8(6) . .
C12 C15 C14 117.4(6) . .
C16 C15 C14 122.8(6) . .
C19 C20 C21 119.2(7) . .
C19 C20 H20 120.4 . .
C21 C20 H20 120.4 . .
C34 C35 C36 119.3(7) . .
C34 C35 H35 120.3 . .
C36 C35 H35 120.3 . .
C43 C38 C39 119.0(7) . .
C43 C38 P1 122.1(6) . .
C39 C38 P1 118.3(6) . .
C9 C10 C11 119.6(7) . .
C9 C10 C13 122.7(8) . .
C11 C10 C13 117.8(6) . .
C15 C12 C11 120.9(6) . .
C15 C12 C3 119.9(6) . .
C11 C12 C3 119.2(6) . .
C14 C13 C10 121.9(8) . .
C14 C13 H13 119.1 . .
C10 C13 H13 119.1 . .
C56 C57 C58 120.4(7) . .
C56 C57 H57 119.8 . .
C58 C57 H57 119.8 . .
C22 C21 C20 120.4(7) . .
C22 C21 H21 119.8 . .
C20 C21 H21 119.8 . .
C59 C58 C57 120.3(8) . .
C59 C58 H58 119.9 . .
C57 C58 H58 119.9 . .
C42 C43 C38 120.6(9) . .
C42 C43 H43 119.7 . .
C38 C43 H43 119.7 . .
C5 C4 C3 121.6(8) . .
C5 C4 H4 119.2 . .
C3 C4 H4 119.2 . .
C44 C45 C46 119.9(7) . .
C44 C45 H45 120.0 . .
C46 C45 H45 120.0 . .
C55 C50 C51 117.9(7) . .
C55 C50 P2 120.9(6) . .
C51 C50 P2 121.2(5) . .
C7 C6 C11 118.4(8) . .
C7 C6 C5 123.0(7) . .
C11 C6 C5 118.6(7) . .
C2 C1 C16 121.3(6) . .
C2 C1 H1 119.4 . .
C16 C1 H1 119.4 . .
C10 C11 C12 120.2(6) . .
C10 C11 C6 119.5(6) . .
C12 C11 C6 120.3(7) . .
C26 C31 C30 120.2(9) . .
C26 C31 H31 119.9 . .
C30 C31 H31 119.9 . .
C7 C8 C9 121.1(7) . .
C7 C8 H8 119.5 . .
C9 C8 H8 119.5 . .
C40 C39 C38 120.4(8) . .
C40 C39 H39 119.8 . .
C38 C39 H39 119.8 . .
C54 C55 C50 121.3(8) . .
C54 C55 H55 119.4 . .
C50 C55 H55 119.4 . .
C32 C37 C36 120.6(7) . .
C32 C37 H37 119.7 . .
C36 C37 H37 119.7 . .
C8 C9 C10 120.3(8) . .
C8 C9 H9 119.8 . .
C10 C9 H9 119.8 . .
C35 C36 C37 120.4(8) . .
C35 C36 H36 119.8 . .
C37 C36 H36 119.8 . .
C28 C27 C26 120.6(9) . .
C28 C27 H27 119.7 . .
C26 C27 H27 119.7 . .
C48 C49 C44 120.7(7) . .
C48 C49 H49 119.7 . .
C44 C49 H49 119.7 . .
C22 C23 C24 118.1(7) . .
C22 C23 H23 121.0 . .
C24 C23 H23 121.0 . .
C32 C33 C34 120.4(8) . .
C32 C33 H33 119.8 . .
C34 C33 H33 119.8 . .
C58 C59 C60 120.4(7) . .
C58 C59 H59 119.8 . .
C60 C59 H59 119.8 . .
C59 C60 C61 120.8(7) . .
C59 C60 H60 119.6 . .
C61 C60 H60 119.6 . .
N2 C18 N3 126.4(6) . .
N2 C18 S1 119.6(5) . .
N3 C18 S1 114.0(4) . .
C1 C2 C3 121.5(7) . .
C1 C2 H2 119.3 . .
C3 C2 H2 119.3 . .
C40 C41 C42 120.9(9) . .
C40 C41 H41 119.6 . .
C42 C41 H41 119.6 . .
C53 C54 C55 120.7(8) . .
C53 C54 H54 119.6 . .
C55 C54 H54 119.6 . .
C23 C22 C21 121.1(7) . .
C23 C22 H22 119.4 . .
C21 C22 H22 119.4 . .
C4 C5 C6 121.3(7) . .
C4 C5 H5 119.4 . .
C6 C5 H5 119.4 . .
C53 C52 C51 120.9(9) . .
C53 C52 H52 119.5 . .
C51 C52 H52 119.5 . .
C29 C28 C27 120.4(10) . .
C29 C28 H28 119.8 . .
C27 C28 H28 119.8 . .
C28 C29 C30 119.7(8) . .
C28 C29 H29 120.2 . .
C30 C29 H29 120.2 . .
C29 C30 C31 120.6(9) . .
C29 C30 H30 119.7 . .
C31 C30 H30 119.7 . .
C35 C34 C33 121.0(8) . .
C35 C34 H34 119.5 . .
C33 C34 H34 119.5 . .
C41 C40 C39 119.8(9) . .
C41 C40 H40 120.1 . .
C39 C40 H40 120.1 . .
C47 C48 C49 120.3(8) . .
C47 C48 H48 119.9 . .
C49 C48 H48 119.9 . .
C54 C53 C52 119.4(8) . .
C54 C53 H53 120.3 . .
C52 C53 H53 120.3 . .
C48 C47 C46 119.8(7) . .
C48 C47 H47 120.1 . .
C46 C47 H47 120.1 . .
O1 C25 Ru1 179.2(7) . .
C47 C46 C45 120.3(8) . .
C47 C46 H46 119.8 . .
C45 C46 H46 119.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 C25 1.840(7) .
Ru1 N3 2.099(5) .
Ru1 N1 2.180(5) .
Ru1 P1 2.3568(16) .
Ru1 P2 2.3613(15) .
Ru1 H1A 1.51(5) .
P2 C50 1.821(7) .
P2 C56 1.828(6) .
P2 C44 1.841(6) .
S1 C18 1.749(6) .
S1 C24 1.753(7) .
P1 C38 1.826(7) .
P1 C32 1.835(6) .
P1 C26 1.847(7) .
N3 C18 1.348(7) .
N3 C19 1.399(7) .
N2 C18 1.315(8) .
N2 N1 1.387(7) .
C19 C20 1.384(9) .
C19 C24 1.388(9) .
C42 C43 1.374(13) .
C42 C41 1.382(16) .
C42 H42 0.9300 .
C44 C45 1.384(9) .
C44 C49 1.393(10) .
N1 C17 1.293(8) .
C24 C23 1.389(9) .
C14 C13 1.351(10) .
C14 C15 1.426(10) .
C14 H14 0.9300 .
C16 C1 1.404(10) .
C16 C15 1.423(9) .
C16 C17 1.456(9) .
C17 H17 0.9300 .
C32 C37 1.380(10) .
C32 C33 1.384(10) .
C56 C57 1.383(9) .
C56 C61 1.391(9) .
C7 C8 1.365(14) .
C7 C6 1.407(11) .
C7 H7 0.9300 .
O1 C25 1.150(9) .
C3 C2 1.388(10) .
C3 C12 1.422(10) .
C3 C4 1.433(10) .
C51 C50 1.395(11) .
C51 C52 1.406(11) .
C51 H51 0.9300 .
C61 C60 1.398(10) .
C61 H61 0.9300 .
C26 C31 1.369(11) .
C26 C27 1.399(12) .
C15 C12 1.418(9) .
C20 C21 1.388(9) .
C20 H20 0.9300 .
C35 C34 1.360(13) .
C35 C36 1.367(12) .
C35 H35 0.9300 .
C38 C43 1.382(11) .
C38 C39 1.393(11) .
C10 C9 1.398(10) .
C10 C11 1.414(11) .
C10 C13 1.429(11) .
C12 C11 1.419(9) .
C13 H13 0.9300 .
C57 C58 1.387(10) .
C57 H57 0.9300 .
C21 C22 1.386(12) .
C21 H21 0.9300 .
C58 C59 1.352(12) .
C58 H58 0.9300 .
C43 H43 0.9300 .
C4 C5 1.340(12) .
C4 H4 0.9300 .
C45 C46 1.389(10) .
C45 H45 0.9300 .
C50 C55 1.394(10) .
C6 C11 1.428(10) .
C6 C5 1.428(13) .
C1 C2 1.381(10) .
C1 H1 0.9300 .
C31 C30 1.393(11) .
C31 H31 0.9300 .
C8 C9 1.383(13) .
C8 H8 0.9300 .
C39 C40 1.370(12) .
C39 H39 0.9300 .
C55 C54 1.380(11) .
C55 H55 0.9300 .
C37 C36 1.390(11) .
C37 H37 0.9300 .
C9 H9 0.9300 .
C36 H36 0.9300 .
C27 C28 1.375(11) .
C27 H27 0.9300 .
C49 C48 1.378(11) .
C49 H49 0.9300 .
C23 C22 1.377(12) .
C23 H23 0.9300 .
C33 C34 1.385(12) .
C33 H33 0.9300 .
C59 C60 1.364(13) .
C59 H59 0.9300 .
C60 H60 0.9300 .
C2 H2 0.9300 .
C41 C40 1.364(15) .
C41 H41 0.9300 .
C54 C53 1.364(14) .
C54 H54 0.9300 .
C22 H22 0.9300 .
C5 H5 0.9300 .
C52 C53 1.371(14) .
C52 H52 0.9300 .
C28 C29 1.366(16) .
C28 H28 0.9300 .
C29 C30 1.367(16) .
C29 H29 0.9300 .
C30 H30 0.9300 .
C34 H34 0.9300 .
C40 H40 0.9300 .
C48 C47 1.368(13) .
C48 H48 0.9300 .
C53 H53 0.9300 .
C47 C46 1.385(14) .
C47 H47 0.9300 .
C46 H46 0.9300 .
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
C18 N3 C19 C20 -176.0(6) . . . .
Ru1 N3 C19 C20 4.0(10) . . . .
C18 N3 C19 C24 1.2(7) . . . .
Ru1 N3 C19 C24 -178.7(4) . . . .
C50 P2 C44 C45 -89.5(6) . . . .
C56 P2 C44 C45 165.5(5) . . . .
Ru1 P2 C44 C45 40.8(6) . . . .
C50 P2 C44 C49 89.4(7) . . . .
C56 P2 C44 C49 -15.7(8) . . . .
Ru1 P2 C44 C49 -140.4(7) . . . .
C18 N2 N1 C17 -172.0(6) . . . .
C18 N2 N1 Ru1 9.9(7) . . . .
C20 C19 C24 C23 -1.1(10) . . . .
N3 C19 C24 C23 -178.6(6) . . . .
C20 C19 C24 S1 177.6(5) . . . .
N3 C19 C24 S1 0.1(7) . . . .
C18 S1 C24 C19 -1.0(5) . . . .
C18 S1 C24 C23 177.6(7) . . . .
N2 N1 C17 C16 -5.6(11) . . . .
Ru1 N1 C17 C16 172.3(5) . . . .
C1 C16 C17 N1 -28.9(12) . . . .
C15 C16 C17 N1 155.4(7) . . . .
C38 P1 C32 C37 114.8(6) . . . .
C26 P1 C32 C37 -136.8(6) . . . .
Ru1 P1 C32 C37 -10.2(7) . . . .
C38 P1 C32 C33 -66.1(7) . . . .
C26 P1 C32 C33 42.3(7) . . . .
Ru1 P1 C32 C33 168.8(6) . . . .
C50 P2 C56 C57 -148.3(6) . . . .
C44 P2 C56 C57 -41.9(6) . . . .
Ru1 P2 C56 C57 85.3(5) . . . .
C50 P2 C56 C61 39.2(6) . . . .
C44 P2 C56 C61 145.5(5) . . . .
Ru1 P2 C56 C61 -87.3(5) . . . .
C57 C56 C61 C60 0.1(11) . . . .
P2 C56 C61 C60 172.8(6) . . . .
C38 P1 C26 C31 -9.1(7) . . . .
C32 P1 C26 C31 -116.1(7) . . . .
Ru1 P1 C26 C31 116.1(6) . . . .
C38 P1 C26 C27 169.3(6) . . . .
C32 P1 C26 C27 62.3(6) . . . .
Ru1 P1 C26 C27 -65.5(6) . . . .
C1 C16 C15 C12 0.4(10) . . . .
C17 C16 C15 C12 176.3(6) . . . .
C1 C16 C15 C14 178.0(7) . . . .
C17 C16 C15 C14 -6.1(11) . . . .
C13 C14 C15 C12 -0.6(12) . . . .
C13 C14 C15 C16 -178.2(8) . . . .
C24 C19 C20 C21 0.2(10) . . . .
N3 C19 C20 C21 177.4(6) . . . .
C32 P1 C38 C43 -20.0(7) . . . .
C26 P1 C38 C43 -123.8(7) . . . .
Ru1 P1 C38 C43 108.7(6) . . . .
C32 P1 C38 C39 169.8(5) . . . .
C26 P1 C38 C39 65.9(6) . . . .
Ru1 P1 C38 C39 -61.6(6) . . . .
C16 C15 C12 C11 179.3(6) . . . .
C14 C15 C12 C11 1.6(10) . . . .
C16 C15 C12 C3 -0.5(10) . . . .
C14 C15 C12 C3 -178.2(7) . . . .
C2 C3 C12 C15 0.4(10) . . . .
C4 C3 C12 C15 -179.7(7) . . . .
C2 C3 C12 C11 -179.4(7) . . . .
C4 C3 C12 C11 0.5(10) . . . .
C15 C14 C13 C10 -0.5(15) . . . .
C9 C10 C13 C14 179.8(9) . . . .
C11 C10 C13 C14 0.6(14) . . . .
C61 C56 C57 C58 -2.3(10) . . . .
P2 C56 C57 C58 -174.8(6) . . . .
C19 C20 C21 C22 0.6(12) . . . .
C56 C57 C58 C59 2.7(12) . . . .
C41 C42 C43 C38 1.4(15) . . . .
C39 C38 C43 C42 -1.2(12) . . . .
P1 C38 C43 C42 -171.4(7) . . . .
C2 C3 C4 C5 179.3(9) . . . .
C12 C3 C4 C5 -0.6(13) . . . .
C49 C44 C45 C46 1.0(12) . . . .
P2 C44 C45 C46 179.8(6) . . . .
C52 C51 C50 C55 0.5(12) . . . .
C52 C51 C50 P2 179.3(7) . . . .
C56 P2 C50 C55 70.9(6) . . . .
C44 P2 C50 C55 -38.0(6) . . . .
Ru1 P2 C50 C55 -166.9(5) . . . .
C56 P2 C50 C51 -108.0(6) . . . .
C44 P2 C50 C51 143.2(6) . . . .
Ru1 P2 C50 C51 14.3(7) . . . .
C8 C7 C6 C11 0.2(13) . . . .
C8 C7 C6 C5 178.7(9) . . . .
C15 C16 C1 C2 -0.2(11) . . . .
C17 C16 C1 C2 -176.0(7) . . . .
C9 C10 C11 C12 -178.8(7) . . . .
C13 C10 C11 C12 0.4(11) . . . .
C9 C10 C11 C6 -0.2(12) . . . .
C13 C10 C11 C6 179.0(8) . . . .
C15 C12 C11 C10 -1.5(10) . . . .
C3 C12 C11 C10 178.3(7) . . . .
C15 C12 C11 C6 179.9(7) . . . .
C3 C12 C11 C6 -0.3(10) . . . .
C7 C6 C11 C10 0.2(11) . . . .
C5 C6 C11 C10 -178.4(8) . . . .
C7 C6 C11 C12 178.8(7) . . . .
C5 C6 C11 C12 0.3(11) . . . .
C27 C26 C31 C30 -0.4(12) . . . .
P1 C26 C31 C30 177.9(6) . . . .
C6 C7 C8 C9 -0.6(15) . . . .
C43 C38 C39 C40 0.9(11) . . . .
P1 C38 C39 C40 171.4(6) . . . .
C51 C50 C55 C54 0.1(11) . . . .
P2 C50 C55 C54 -178.7(6) . . . .
C33 C32 C37 C36 -1.5(12) . . . .
P1 C32 C37 C36 177.5(7) . . . .
C7 C8 C9 C10 0.6(15) . . . .
C11 C10 C9 C8 -0.1(14) . . . .
C13 C10 C9 C8 -179.4(9) . . . .
C34 C35 C36 C37 1.4(15) . . . .
C32 C37 C36 C35 0.5(14) . . . .
C31 C26 C27 C28 1.1(12) . . . .
P1 C26 C27 C28 -177.4(7) . . . .
C45 C44 C49 C48 -1.0(13) . . . .
P2 C44 C49 C48 -179.8(7) . . . .
C19 C24 C23 C22 1.2(11) . . . .
S1 C24 C23 C22 -177.3(6) . . . .
C37 C32 C33 C34 0.7(14) . . . .
P1 C32 C33 C34 -178.4(8) . . . .
C57 C58 C59 C60 -0.7(14) . . . .
C58 C59 C60 C61 -1.5(14) . . . .
C56 C61 C60 C59 1.8(12) . . . .
N1 N2 C18 N3 -3.4(9) . . . .
N1 N2 C18 S1 173.6(4) . . . .
C19 N3 C18 N2 175.1(6) . . . .
Ru1 N3 C18 N2 -4.9(8) . . . .
C19 N3 C18 S1 -2.1(6) . . . .
Ru1 N3 C18 S1 177.9(3) . . . .
C24 S1 C18 N2 -175.6(6) . . . .
C24 S1 C18 N3 1.8(5) . . . .
C16 C1 C2 C3 0.1(13) . . . .
C12 C3 C2 C1 -0.2(12) . . . .
C4 C3 C2 C1 179.9(8) . . . .
C43 C42 C41 C40 -1.4(16) . . . .
C50 C55 C54 C53 0.6(13) . . . .
C24 C23 C22 C21 -0.3(12) . . . .
C20 C21 C22 C23 -0.5(13) . . . .
C3 C4 C5 C6 0.6(15) . . . .
C7 C6 C5 C4 -178.9(9) . . . .
C11 C6 C5 C4 -0.4(14) . . . .
C50 C51 C52 C53 -1.7(15) . . . .
C26 C27 C28 C29 -1.2(14) . . . .
C27 C28 C29 C30 0.7(15) . . . .
C28 C29 C30 C31 0.0(15) . . . .
C26 C31 C30 C29 -0.1(13) . . . .
C36 C35 C34 C33 -2.3(17) . . . .
C32 C33 C34 C35 1.3(17) . . . .
C42 C41 C40 C39 1.1(15) . . . .
C38 C39 C40 C41 -0.8(12) . . . .
C44 C49 C48 C47 -0.1(15) . . . .
C55 C54 C53 C52 -1.9(15) . . . .
C51 C52 C53 C54 2.4(16) . . . .
C49 C48 C47 C46 1.3(16) . . . .
C48 C47 C46 C45 -1.3(15) . . . .
C44 C45 C46 C47 0.2(13) . . . .
