#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:33:12 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179334 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/31/4323162.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_4323162
loop_
_publ_author_name
'Falguni Basuli'
'Michael Ruf'
'Cortlandt G. Pierpont'
'Samaresh Bhattacharya'
_publ_section_title
;
 Unusual Coordination Mode of Thiosemicarbazone Ligand. Synthesis,
 Structure, and Redox Properties of Some Ruthenium and Osmium Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6113
_journal_page_last               6116
_journal_paper_doi               10.1021/ic980424i
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C52 H44 N8 O4 P2 Ru S2'
_chemical_formula_weight         1072.08
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.560(13)
_cell_angle_beta                 94.313(10)
_cell_angle_gamma                103.531(10)
_cell_formula_units_Z            2
_cell_length_a                   11.4528(13)
_cell_length_b                   11.996(2)
_cell_length_c                   18.347(2)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31
_cell_measurement_theta_min      0
_cell_volume                     2407.5(6)
_computing_cell_refinement       'Siemens SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.919
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device_type  'Siemens Smart CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            14345
_diffrn_reflns_theta_full        31.21
_diffrn_reflns_theta_max         31.21
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.535
_exptl_absorpt_correction_T_max  0.9113
_exptl_absorpt_correction_T_min  0.7615
_exptl_absorpt_correction_type   semi-empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     798
_refine_ls_number_reflns         14345
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0241
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0300P)²+0.8214P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0594
_refine_ls_wR_factor_ref         0.0618
_reflns_number_gt                12897
_reflns_number_total             14345
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic980424i.cif
_cod_data_source_block           RUNS
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+0.8214P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+0.8214P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4323162
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru Ru 0.391130(8) 0.273351(8) 0.246025(5) 0.01231(3) Uani 1 d . . .
S3 S 0.25145(3) 0.34952(3) 0.321877(16) 0.01638(5) Uani 1 d . . .
S5 S 0.54237(3) 0.17338(3) 0.203666(16) 0.01735(6) Uani 1 d . . .
N1 N 0.37265(12) 0.40942(12) 0.46058(6) 0.0270(2) Uani 1 d . . .
H1A H 0.4331(19) 0.4119(17) 0.4908(11) 0.035(5) Uiso 1 d . . .
H1B H 0.3099(19) 0.4173(18) 0.4764(11) 0.038(5) Uiso 1 d . . .
N2 N 0.46936(9) 0.35123(9) 0.35790(5) 0.01628(18) Uani 1 d . . .
N3 N 0.56588(10) 0.35866(9) 0.40865(6) 0.01862(19) Uani 1 d . . .
N4 N 1.07729(11) 0.36733(12) 0.58210(7) 0.0303(3) Uani 1 d . . .
N5 N 0.53680(13) 0.00207(12) 0.28458(8) 0.0285(3) Uani 1 d . . .
H5A H 0.509(2) -0.031(2) 0.3161(12) 0.047(6) Uiso 1 d . . .
H5B H 0.612(2) 0.0045(19) 0.2747(12) 0.046(6) Uiso 1 d . . .
N6 N 0.39196(10) 0.11441(9) 0.29284(6) 0.01700(19) Uani 1 d . . .
N7 N 0.35852(10) 0.06330(9) 0.35302(6) 0.0194(2) Uani 1 d . . .
N8 N 0.12958(13) -0.03306(14) 0.65597(7) 0.0354(3) Uani 1 d . . .
O1 O 1.06471(13) 0.36757(19) 0.64745(7) 0.0676(5) Uani 1 d . . .
O2 O 1.17456(9) 0.37272(11) 0.55773(6) 0.0333(2) Uani 1 d . . .
O3 O 0.03605(15) -0.01183(19) 0.67503(9) 0.0720(5) Uani 1 d . . .
O4 O 0.19001(12) -0.08291(13) 0.69118(7) 0.0442(3) Uani 1 d . . .
P1 P 0.43981(3) 0.45146(2) 0.209522(16) 0.01312(5) Uani 1 d . . .
P2 P 0.26748(3) 0.16762(3) 0.141471(16) 0.01418(6) Uani 1 d . . .
C1 C 0.37348(11) 0.37395(11) 0.38823(6) 0.0171(2) Uani 1 d . . .
C2 C 0.66323(11) 0.34312(11) 0.38249(7) 0.0192(2) Uani 1 d . . .
H2A H 0.6682(16) 0.3241(16) 0.3263(10) 0.031(5) Uiso 1 d . . .
C3 C 0.76919(11) 0.34903(11) 0.43410(7) 0.0194(2) Uani 1 d . . .
C4 C 0.76289(12) 0.36056(13) 0.51092(7) 0.0229(2) Uani 1 d . . .
H4A H 0.6900(17) 0.3662(16) 0.5313(10) 0.032(5) Uiso 1 d . . .
C5 C 0.86314(13) 0.36543(13) 0.55920(7) 0.0251(3) Uani 1 d . . .
H5C H 0.8639(17) 0.3762(17) 0.6103(11) 0.035(5) Uiso 1 d . . .
C6 C 0.97071(12) 0.35928(12) 0.53026(7) 0.0227(2) Uani 1 d . . .
C7 C 0.98065(12) 0.34783(12) 0.45485(8) 0.0233(2) Uani 1 d . . .
H7B H 1.0540(18) 0.3459(17) 0.4369(10) 0.035(5) Uiso 1 d . . .
C8 C 0.87890(12) 0.34209(12) 0.40693(7) 0.0222(2) Uani 1 d . . .
H8A H 0.8842(16) 0.3371(16) 0.3550(10) 0.030(5) Uiso 1 d . . .
C9 C 0.48810(11) 0.08670(10) 0.26614(7) 0.0175(2) Uani 1 d . . .
C10 C 0.26760(12) 0.09038(11) 0.38153(7) 0.0210(2) Uani 1 d . . .
H10A H 0.2260(15) 0.1410(15) 0.3601(9) 0.021(4) Uiso 1 d . . .
C11 C 0.23276(12) 0.05405(11) 0.45106(7) 0.0208(2) Uani 1 d . . .
C12 C 0.14947(13) 0.10411(13) 0.48739(8) 0.0265(3) Uani 1 d . . .
H12A H 0.1152(17) 0.1576(16) 0.4628(10) 0.031(5) Uiso 1 d . . .
C13 C 0.11610(14) 0.07671(14) 0.55485(9) 0.0301(3) Uani 1 d . . .
H13A H 0.0601(19) 0.1118(18) 0.5806(11) 0.040(5) Uiso 1 d . . .
C14 C 0.16766(13) -0.00081(13) 0.58583(7) 0.0260(3) Uani 1 d . . .
C15 C 0.25144(14) -0.05158(13) 0.55228(8) 0.0271(3) Uani 1 d . . .
H15A H 0.2841(17) -0.1046(17) 0.5757(11) 0.034(5) Uiso 1 d . . .
C16 C 0.28326(14) -0.02387(12) 0.48447(8) 0.0257(3) Uani 1 d . . .
H16A H 0.3405(18) -0.0565(17) 0.4602(11) 0.035(5) Uiso 1 d . . .
C17 C 0.59134(11) 0.50964(10) 0.18184(6) 0.0164(2) Uani 1 d . . .
C18 C 0.68275(11) 0.45192(11) 0.18877(7) 0.0191(2) Uani 1 d . . .
H18A H 0.6642(16) 0.3798(16) 0.2013(9) 0.024(4) Uiso 1 d . . .
C19 C 0.80162(12) 0.50536(13) 0.17878(8) 0.0237(2) Uani 1 d . . .
H19A H 0.8653(16) 0.4656(15) 0.1831(10) 0.026(4) Uiso 1 d . . .
C20 C 0.82944(12) 0.61551(13) 0.16126(8) 0.0264(3) Uani 1 d . . .
H20A H 0.9080(19) 0.6501(18) 0.1525(11) 0.043(6) Uiso 1 d . . .
C21 C 0.73893(13) 0.67429(12) 0.15359(8) 0.0270(3) Uani 1 d . . .
H21A H 0.7569(17) 0.7467(16) 0.1426(10) 0.029(5) Uiso 1 d . . .
C22 C 0.62142(12) 0.62237(11) 0.16445(8) 0.0222(2) Uani 1 d . . .
H22A H 0.5604(18) 0.6633(17) 0.1608(10) 0.034(5) Uiso 1 d . . .
C23 C 0.45154(11) 0.57894(10) 0.28405(6) 0.0154(2) Uani 1 d . . .
C24 C 0.55344(12) 0.61000(11) 0.33708(7) 0.0207(2) Uani 1 d . . .
H24A H 0.6112(16) 0.5655(15) 0.3359(9) 0.025(4) Uiso 1 d . . .
C25 C 0.57288(13) 0.70879(12) 0.39140(7) 0.0240(3) Uani 1 d . . .
H25A H 0.6427(18) 0.7284(17) 0.4254(11) 0.034(5) Uiso 1 d . . .
C26 C 0.49052(13) 0.77729(12) 0.39460(7) 0.0236(3) Uani 1 d . . .
H26A H 0.5031(16) 0.8419(15) 0.4314(9) 0.024(4) Uiso 1 d . . .
C27 C 0.38984(13) 0.74807(12) 0.34233(8) 0.0238(3) Uani 1 d . . .
H27A H 0.3367(18) 0.7972(17) 0.3426(11) 0.036(5) Uiso 1 d . . .
C28 C 0.37093(12) 0.64983(11) 0.28754(7) 0.0197(2) Uani 1 d . . .
H28A H 0.3041(17) 0.6306(16) 0.2532(10) 0.028(4) Uiso 1 d . . .
C29 C 0.33642(11) 0.47810(10) 0.13673(6) 0.0154(2) Uani 1 d . . .
C30 C 0.37055(12) 0.49820(11) 0.06754(7) 0.0202(2) Uani 1 d . . .
H30A H 0.4510(16) 0.5007(15) 0.0576(9) 0.025(4) Uiso 1 d . . .
C31 C 0.28861(13) 0.51895(12) 0.01420(7) 0.0247(3) Uani 1 d . . .
H31A H 0.3142(16) 0.5345(15) -0.0339(10) 0.026(4) Uiso 1 d . . .
C32 C 0.17240(13) 0.52042(12) 0.02942(7) 0.0242(3) Uani 1 d . . .
H32A H 0.1194(17) 0.5374(16) -0.0075(10) 0.032(5) Uiso 1 d . . .
C33 C 0.13606(12) 0.49719(11) 0.09720(7) 0.0208(2) Uani 1 d . . .
H33A H 0.0580(17) 0.4953(16) 0.1070(10) 0.030(5) Uiso 1 d . . .
C34 C 0.21665(11) 0.47458(10) 0.15024(7) 0.0174(2) Uani 1 d . . .
H34A H 0.1882(15) 0.4582(14) 0.1958(9) 0.021(4) Uiso 1 d . . .
C35 C 0.21914(11) 0.01416(10) 0.15408(6) 0.0167(2) Uani 1 d . . .
C36 C 0.12097(13) -0.02305(11) 0.19277(8) 0.0235(3) Uani 1 d . . .
H36A H 0.0721(17) 0.0266(17) 0.2077(10) 0.033(5) Uiso 1 d . . .
C37 C 0.09428(13) -0.13435(12) 0.21040(9) 0.0271(3) Uani 1 d . . .
H37A H 0.0300(19) -0.1568(18) 0.2380(11) 0.040(5) Uiso 1 d . . .
C38 C 0.16408(13) -0.21081(12) 0.18907(8) 0.0251(3) Uani 1 d . . .
H38A H 0.1453(17) -0.2840(17) 0.2008(10) 0.032(5) Uiso 1 d . . .
C39 C 0.26135(13) -0.17540(12) 0.15008(8) 0.0245(3) Uani 1 d . . .
H39A H 0.3065(19) -0.2301(18) 0.1350(11) 0.041(5) Uiso 1 d . . .
C40 C 0.28883(12) -0.06407(11) 0.13256(7) 0.0206(2) Uani 1 d . . .
H40A H 0.3555(17) -0.0399(16) 0.1074(10) 0.029(4) Uiso 1 d . . .
C41 C 0.12110(11) 0.19952(10) 0.11619(7) 0.0177(2) Uani 1 d . . .
C42 C 0.08065(13) 0.20674(12) 0.04349(7) 0.0236(3) Uani 1 d . . .
H42A H 0.1288(17) 0.2000(16) 0.0048(10) 0.029(5) Uiso 1 d . . .
C43 C -0.03315(14) 0.22573(13) 0.02641(9) 0.0293(3) Uani 1 d . . .
H43A H -0.0572(18) 0.2304(17) -0.0220(11) 0.037(5) Uiso 1 d . . .
C44 C -0.10825(13) 0.23755(13) 0.08109(9) 0.0303(3) Uani 1 d . . .
H44A H -0.1822(18) 0.2506(16) 0.0679(10) 0.033(5) Uiso 1 d . . .
C45 C -0.06894(13) 0.23274(12) 0.15383(9) 0.0266(3) Uani 1 d . . .
H45A H -0.1180(17) 0.2414(16) 0.1931(10) 0.032(5) Uiso 1 d . . .
C46 C 0.04511(12) 0.21513(11) 0.17148(7) 0.0205(2) Uani 1 d . . .
H46A H 0.0714(15) 0.2164(14) 0.2201(9) 0.021(4) Uiso 1 d . . .
C47 C 0.32852(11) 0.14998(10) 0.05182(6) 0.0174(2) Uani 1 d . . .
C48 C 0.26771(13) 0.06082(12) -0.00661(7) 0.0229(2) Uani 1 d . . .
H48A H 0.1937(17) 0.0089(16) -0.0007(10) 0.030(5) Uiso 1 d . . .
C49 C 0.31531(14) 0.04594(12) -0.07384(7) 0.0255(3) Uani 1 d . . .
H49A H 0.2752(17) -0.0121(17) -0.1123(11) 0.034(5) Uiso 1 d . . .
C50 C 0.42377(14) 0.11941(12) -0.08378(7) 0.0251(3) Uani 1 d . . .
H50A H 0.4563(17) 0.1103(16) -0.1292(10) 0.032(5) Uiso 1 d . . .
C51 C 0.48448(13) 0.20749(12) -0.02654(7) 0.0236(2) Uani 1 d . . .
H51A H 0.5592(18) 0.2582(17) -0.0308(10) 0.032(5) Uiso 1 d . . .
C52 C 0.43675(12) 0.22311(11) 0.04082(7) 0.0193(2) Uani 1 d . . .
H52A H 0.4777(15) 0.2848(15) 0.0796(9) 0.023(4) Uiso 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'
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
_geom_angle_publ_flag
N2 Ru N6 80.42(4) . . ?
N2 Ru P1 90.58(3) . . ?
N6 Ru P1 165.71(3) . . ?
N2 Ru P2 165.42(3) . . ?
N6 Ru P2 91.82(3) . . ?
P1 Ru P2 99.241(16) . . ?
N2 Ru S5 101.32(3) . . ?
N6 Ru S5 65.47(3) . . ?
P1 Ru S5 105.991(15) . . ?
P2 Ru S5 86.392(16) . . ?
N2 Ru S3 66.33(3) . . ?
N6 Ru S3 99.58(3) . . ?
P1 Ru S3 86.738(16) . . ?
P2 Ru S3 103.273(16) . . ?
S5 Ru S3 162.774(11) . . ?
C1 S3 Ru 80.58(4) . . ?
C9 S5 Ru 82.10(4) . . ?
C1 N2 N3 113.73(10) . . ?
C1 N2 Ru 101.38(8) . . ?
N3 N2 Ru 142.32(8) . . ?
C2 N3 N2 116.56(10) . . ?
O1 N4 O2 123.03(13) . . ?
O1 N4 C6 118.44(13) . . ?
O2 N4 C6 118.53(12) . . ?
C9 N6 N7 113.37(10) . . ?
C9 N6 Ru 100.77(8) . . ?
N7 N6 Ru 140.95(8) . . ?
C10 N7 N6 115.16(11) . . ?
O3 N8 O4 123.22(14) . . ?
O3 N8 C14 117.76(14) . . ?
O4 N8 C14 118.97(13) . . ?
C29 P1 C17 103.61(5) . . ?
C29 P1 C23 101.97(5) . . ?
C17 P1 C23 93.93(5) . . ?
C29 P1 Ru 117.24(4) . . ?
C17 P1 Ru 120.92(4) . . ?
C23 P1 Ru 115.31(4) . . ?
C47 P2 C41 102.59(6) . . ?
C47 P2 C35 100.66(6) . . ?
C41 P2 C35 101.60(6) . . ?
C47 P2 Ru 120.10(4) . . ?
C41 P2 Ru 120.14(4) . . ?
C35 P2 Ru 108.65(4) . . ?
N2 C1 N1 124.07(11) . . ?
N2 C1 S3 111.01(8) . . ?
N1 C1 S3 124.92(10) . . ?
N3 C2 C3 119.06(11) . . ?
C8 C3 C4 119.02(12) . . ?
C8 C3 C2 119.90(11) . . ?
C4 C3 C2 121.08(11) . . ?
C5 C4 C3 120.71(12) . . ?
C4 C5 C6 118.65(12) . . ?
C7 C6 C5 122.42(12) . . ?
C7 C6 N4 119.35(12) . . ?
C5 C6 N4 118.21(12) . . ?
C6 C7 C8 118.30(12) . . ?
C7 C8 C3 120.90(12) . . ?
N6 C9 N5 125.18(12) . . ?
N6 C9 S5 111.02(9) . . ?
N5 C9 S5 123.80(10) . . ?
N7 C10 C11 120.48(12) . . ?
C16 C11 C12 118.76(12) . . ?
C16 C11 C10 122.91(12) . . ?
C12 C11 C10 118.25(12) . . ?
C13 C12 C11 121.12(14) . . ?
C14 C13 C12 118.33(13) . . ?
C13 C14 C15 122.58(13) . . ?
C13 C14 N8 118.51(13) . . ?
C15 C14 N8 118.89(13) . . ?
C14 C15 C16 118.39(14) . . ?
C15 C16 C11 120.83(13) . . ?
C18 C17 C22 118.33(11) . . ?
C18 C17 P1 121.26(9) . . ?
C22 C17 P1 119.67(9) . . ?
C17 C18 C19 120.58(12) . . ?
C20 C19 C18 120.37(13) . . ?
C19 C20 C21 119.83(13) . . ?
C22 C21 C20 120.00(13) . . ?
C21 C22 C17 120.87(12) . . ?
C28 C23 C24 117.94(11) . . ?
C28 C23 P1 124.57(9) . . ?
C24 C23 P1 117.33(9) . . ?
C25 C24 C23 120.72(12) . . ?
C26 C25 C24 120.44(12) . . ?
C27 C26 C25 119.47(12) . . ?
C26 C27 C28 120.11(13) . . ?
C23 C28 C27 121.31(12) . . ?
C30 C29 C34 118.53(11) . . ?
C30 C29 P1 122.75(9) . . ?
C34 C29 P1 118.69(9) . . ?
C31 C30 C29 120.51(12) . . ?
C32 C31 C30 120.37(12) . . ?
C31 C32 C33 119.76(12) . . ?
C32 C33 C34 120.20(12) . . ?
C33 C34 C29 120.53(11) . . ?
C36 C35 C40 118.26(11) . . ?
C36 C35 P2 120.92(9) . . ?
C40 C35 P2 120.41(9) . . ?
C37 C36 C35 120.77(12) . . ?
C38 C37 C36 120.45(13) . . ?
C37 C38 C39 119.44(13) . . ?
C38 C39 C40 120.39(12) . . ?
C39 C40 C35 120.68(12) . . ?
C42 C41 C46 118.00(12) . . ?
C42 C41 P2 122.82(10) . . ?
C46 C41 P2 119.16(9) . . ?
C43 C42 C41 120.78(14) . . ?
C44 C43 C42 120.49(14) . . ?
C43 C44 C45 119.63(13) . . ?
C44 C45 C46 120.23(14) . . ?
C45 C46 C41 120.84(13) . . ?
C52 C47 C48 118.61(11) . . ?
C52 C47 P2 120.71(9) . . ?
C48 C47 P2 120.67(10) . . ?
C49 C48 C47 120.63(12) . . ?
C50 C49 C48 120.01(12) . . ?
C51 C50 C49 119.83(12) . . ?
C50 C51 C52 120.34(13) . . ?
C47 C52 C51 120.57(12) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru N2 2.1563(10) . ?
Ru N6 2.2064(11) . ?
Ru P1 2.2911(5) . ?
Ru P2 2.3066(5) . ?
Ru S5 2.4371(4) . ?
Ru S3 2.4436(4) . ?
S3 C1 1.7226(13) . ?
S5 C9 1.7149(13) . ?
N1 C1 1.3338(16) . ?
N2 C1 1.3328(15) . ?
N2 N3 1.3680(14) . ?
N3 C2 1.2881(16) . ?
N4 O1 1.2180(18) . ?
N4 O2 1.2226(16) . ?
N4 C6 1.4652(17) . ?
N5 C9 1.3398(16) . ?
N6 C9 1.3292(16) . ?
N6 N7 1.3772(14) . ?
N7 C10 1.2857(17) . ?
N8 O3 1.2215(19) . ?
N8 O4 1.2228(19) . ?
N8 C14 1.4662(18) . ?
P1 C29 1.8314(12) . ?
P1 C17 1.8516(12) . ?
P1 C23 1.8655(12) . ?
P2 C47 1.8378(12) . ?
P2 C41 1.8462(13) . ?
P2 C35 1.8488(13) . ?
C2 C3 1.4633(17) . ?
C3 C8 1.4017(18) . ?
C3 C4 1.4046(18) . ?
C4 C5 1.3807(18) . ?
C5 C6 1.3909(19) . ?
C6 C7 1.3858(19) . ?
C7 C8 1.3879(18) . ?
C10 C11 1.4619(17) . ?
C11 C16 1.3979(19) . ?
C11 C12 1.3997(18) . ?
C12 C13 1.386(2) . ?
C13 C14 1.379(2) . ?
C14 C15 1.386(2) . ?
C15 C16 1.3877(19) . ?
C17 C18 1.3917(17) . ?
C17 C22 1.4058(17) . ?
C18 C19 1.4008(18) . ?
C19 C20 1.377(2) . ?
C20 C21 1.393(2) . ?
C21 C22 1.3870(19) . ?
C23 C28 1.3927(17) . ?
C23 C24 1.4020(17) . ?
C24 C25 1.3924(18) . ?
C25 C26 1.387(2) . ?
C26 C27 1.384(2) . ?
C27 C28 1.3934(18) . ?
C29 C30 1.3943(17) . ?
C29 C34 1.4042(17) . ?
C30 C31 1.3944(18) . ?
C31 C32 1.384(2) . ?
C32 C33 1.3871(19) . ?
C33 C34 1.3904(17) . ?
C35 C36 1.3952(17) . ?
C35 C40 1.4005(17) . ?
C36 C37 1.3904(19) . ?
C37 C38 1.385(2) . ?
C38 C39 1.386(2) . ?
C39 C40 1.3900(19) . ?
C41 C42 1.4004(17) . ?
C41 C46 1.4050(18) . ?
C42 C43 1.396(2) . ?
C43 C44 1.382(2) . ?
C44 C45 1.390(2) . ?
C45 C46 1.3935(18) . ?
C47 C52 1.3886(17) . ?
C47 C48 1.4058(17) . ?
C48 C49 1.3898(18) . ?
C49 C50 1.387(2) . ?
C50 C51 1.385(2) . ?
C51 C52 1.3935(17) . ?
