#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:40:20 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179341 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/38/4323856.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_4323856
loop_
_publ_author_name
'Thomas K. Schoch'
'John L. Hubbard'
'Christopher R. Zoch'
'Geun-Bae Yi'
'Morten Sørlie'
_publ_section_title
;
 Synthesis and Structure of the Ruthenium(II) Complexes
 [(η-C5Me5)Ru(NO)(bipy)]2+ and [(η-C5Me5)Ru(NO)(dppz)]2+. DNA Cleavage
 by an Organometallic dppz Complex (bipy = 2,2'-Bipyridine; dppz =
 Dipyrido[3,2-a:2',3'-c]phenazine)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4383
_journal_page_last               4390
_journal_paper_doi               10.1021/ic950743z
_journal_volume                  35
_journal_year                    1996
_chemical_compound_source        'synthesis by Hubbard et al.'
_chemical_formula_moiety         '[(C5Me5)Ru(NO)(dppz)][OTf]2'
_chemical_formula_sum            'C30 H25 F6 N5 O7 Ru S2'
_chemical_formula_weight         846.79
_chemical_melting_point          533
_chemical_name_common            '[(C5Me5)Ru(NO)(dppz)][OTf]2'
_chemical_name_systematic        '[(C5Me5)Ru(NO)(dppz)][OTf]2'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 99.020(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.911(2)
_cell_length_b                   30.516(5)
_cell_length_c                   24.622(4)
_cell_measurement_reflns_used    8650
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.5
_cell_measurement_theta_min      1.5
_cell_volume                     6613(2)
_computing_cell_refinement       'P3 Siemens '
_computing_data_collection       'P3 Siemens '
_computing_data_reduction        'P3 Siemens'
_computing_molecular_graphics    'SHELXTL XPW '
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4 '
_diffrn_measurement_method       omega
_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  0.0417
_diffrn_reflns_av_sigmaI/netI    0.0935
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            9312
_diffrn_reflns_theta_max         22.56
_diffrn_reflns_theta_min         1.58
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.689
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_density_meas      1.70
_exptl_crystal_density_method    'flotation in CCl4/CH2I2 '
_exptl_crystal_description       plate
_exptl_crystal_F_000             3408
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.078
_refine_diff_density_min         -0.892
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       n/a
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.039
_refine_ls_goodness_of_fit_obs   1.124
_refine_ls_hydrogen_treatment    no
_refine_ls_matrix_type           full
_refine_ls_number_parameters     914
_refine_ls_number_reflns         8649
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_restrained_S_obs      1.124
_refine_ls_R_factor_all          0.1438
_refine_ls_R_factor_obs          0.0789
_refine_ls_shift/esd_max         0.131
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0923P)²+36.2412P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2227
_refine_ls_wR_factor_obs         0.1787
_reflns_number_observed          5089
_reflns_number_total             8650
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic950743z_2.cif
_cod_data_source_block           yi27a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0923P)^2^+36.2412P] 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^)+(0.0923P)^2^+36.2412P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        6612.6(21)
_cod_database_code               4323856
loop_
_symmetry_equiv_pos_as_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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ru1 Ru 0.25827(11) 0.01968(3) 0.19084(4) 0.0504(3) Uani 1 d . .
N1 N 0.4026(13) -0.0158(4) 0.2232(5) 0.070(3) Uani 1 d . .
O1 O 0.4831(14) -0.0439(4) 0.2397(5) 0.114(4) Uani 1 d . .
N2 N 0.2556(11) 0.0694(3) 0.2508(4) 0.051(2) Uani 1 d . .
N3 N 0.3933(10) 0.0698(3) 0.1640(4) 0.050(2) Uani 1 d . .
N4 N 0.5306(11) 0.2212(4) 0.1926(4) 0.061(3) Uani 1 d . .
N5 N 0.3688(11) 0.2217(3) 0.2833(4) 0.055(3) Uani 1 d . .
C1 C 0.1550(16) -0.0142(5) 0.1145(6) 0.071(4) Uani 1 d . .
C2 C 0.0830(14) 0.0276(4) 0.1145(5) 0.059(3) Uani 1 d . .
C3 C 0.0104(14) 0.0308(4) 0.1601(5) 0.059(3) Uani 1 d . .
C4 C 0.0324(14) -0.0098(4) 0.1905(5) 0.059(3) Uani 1 d . .
C5 C 0.1195(15) -0.0370(4) 0.1612(7) 0.077(4) Uani 1 d . .
C11 C 0.2311(19) -0.0320(5) 0.0689(7) 0.106(6) Uani 1 d . .
H11A H 0.1571(19) -0.0451(5) 0.0411(7) 0.080 Uiso 1 d R .
H11B H 0.2810(19) -0.0084(5) 0.0531(7) 0.080 Uiso 1 d R .
H11C H 0.3048(19) -0.0536(5) 0.0835(7) 0.080 Uiso 1 d R .
C12 C 0.0793(17) 0.0619(5) 0.0709(5) 0.094(5) Uani 1 d . .
H12A H -0.0077(17) 0.0574(5) 0.0431(5) 0.080 Uiso 1 d R .
H12B H 0.0728(17) 0.0902(5) 0.0874(5) 0.080 Uiso 1 d R .
H12C H 0.1702(17) 0.0603(5) 0.0546(5) 0.080 Uiso 1 d R .
C13 C -0.0865(15) 0.0673(5) 0.1755(6) 0.082(4) Uani 1 d . .
H13A H -0.1879(15) 0.0636(5) 0.1561(6) 0.080 Uiso 1 d R .
H13B H -0.0883(15) 0.0670(5) 0.2144(6) 0.080 Uiso 1 d R .
H13C H -0.0463(15) 0.0947(5) 0.1653(6) 0.080 Uiso 1 d R .
C14 C -0.0483(16) -0.0227(5) 0.2359(6) 0.086(5) Uani 1 d . .
H14A H -0.1454(16) -0.0349(5) 0.2211(6) 0.080 Uiso 1 d R .
H14B H 0.0099(16) -0.0440(5) 0.2590(6) 0.080 Uiso 1 d R .
H14C H -0.0627(16) 0.0029(5) 0.2572(6) 0.080 Uiso 1 d R .
C15 C 0.1575(18) -0.0845(4) 0.1765(8) 0.105(6) Uani 1 d . .
H15A H 0.0800(18) -0.1037(4) 0.1583(8) 0.080 Uiso 1 d R .
H15B H 0.2531(18) -0.0917(4) 0.1654(8) 0.080 Uiso 1 d R .
H15C H 0.1651(18) -0.0881(4) 0.2156(8) 0.080 Uiso 1 d R .
C21 C 0.4706(14) 0.0669(4) 0.1215(5) 0.062(3) Uani 1 d . .
H21A H 0.4724(14) 0.0395(4) 0.1025(5) 0.080 Uiso 1 d R .
C22 C 0.5480(15) 0.1028(5) 0.1050(6) 0.074(4) Uani 1 d . .
H22A H 0.6011(15) 0.1005(5) 0.0741(6) 0.080 Uiso 1 d R .
C23 C 0.5489(14) 0.1414(5) 0.1332(5) 0.060(3) Uani 1 d . .
H23A H 0.6010(14) 0.1664(5) 0.1216(5) 0.080 Uiso 1 d R .
C24 C 0.4736(13) 0.1449(4) 0.1779(5) 0.050(3) Uani 1 d . .
C25 C 0.4634(13) 0.1848(4) 0.2080(4) 0.052(3) Uani 1 d . .
C26 C 0.5169(15) 0.2580(4) 0.2228(6) 0.062(4) Uani 1 d . .
C27 C 0.5863(17) 0.2974(5) 0.2064(6) 0.080(4) Uani 1 d . .
H27A H 0.6405(17) 0.2970(5) 0.1756(6) 0.080 Uiso 1 d R .
C28 C 0.5710(19) 0.3348(5) 0.2353(7) 0.092(5) Uani 1 d . .
H28A H 0.6165(19) 0.3614(5) 0.2248(7) 0.080 Uiso 1 d R .
C29 C 0.4921(19) 0.3349(5) 0.2810(8) 0.093(5) Uani 1 d . .
H29A H 0.4843(19) 0.3618(5) 0.3006(8) 0.080 Uiso 1 d R .
C30 C 0.4260(16) 0.2979(4) 0.2958(6) 0.073(4) Uani 1 d . .
H30A H 0.3739(16) 0.2982(4) 0.3271(6) 0.080 Uiso 1 d R .
C31 C 0.4362(16) 0.2591(4) 0.2667(6) 0.064(4) Uani 1 d . .
C32 C 0.3826(12) 0.1854(4) 0.2539(5) 0.048(3) Uani 1 d . .
C33 C 0.3098(13) 0.1455(4) 0.2694(5) 0.050(3) Uani 1 d . .
C34 C 0.2331(14) 0.1430(4) 0.3146(5) 0.062(3) Uani 1 d . .
H34A H 0.2224(14) 0.1686(4) 0.3363(5) 0.080 Uiso 1 d R .
C35 C 0.1758(15) 0.1037(4) 0.3274(5) 0.063(4) Uani 1 d . .
H35A H 0.1265(15) 0.1009(4) 0.3592(5) 0.080 Uiso 1 d R .
C36 C 0.1882(14) 0.0685(4) 0.2947(5) 0.063(4) Uani 1 d . .
H36A H 0.1467(14) 0.0410(4) 0.3042(5) 0.080 Uiso 1 d R .
C37 C 0.3177(12) 0.1074(4) 0.2394(5) 0.046(3) Uani 1 d . .
C38 C 0.3992(12) 0.1081(4) 0.1918(5) 0.045(3) Uani 1 d . .
Ru2 Ru 0.65183(11) -0.17874(3) 0.46217(4) 0.0512(3) Uani 1 d . .
C6 C 0.6209(16) -0.1750(6) 0.5500(5) 0.077(4) Uani 1 d . .
C7 C 0.7641(15) -0.1939(4) 0.5475(5) 0.057(3) Uani 1 d . .
C8 C 0.8519(14) -0.1624(4) 0.5240(5) 0.062(4) Uani 1 d . .
C9 C 0.7645(22) -0.1233(5) 0.5138(5) 0.079(4) Uani 1 d . .
C10 C 0.6227(20) -0.1320(6) 0.5286(6) 0.091(5) Uani 1 d . .
C16 C 0.4978(19) -0.1947(7) 0.5750(6) 0.140(9) Uani 1 d . .
H16A H 0.5099(19) -0.1884(7) 0.6136(6) 0.080 Uiso 1 d R .
H16B H 0.4022(19) -0.1833(7) 0.5572(6) 0.080 Uiso 1 d R .
H16C H 0.5002(19) -0.2259(7) 0.5696(6) 0.080 Uiso 1 d R .
C17 C 0.8201(20) -0.2361(5) 0.5702(6) 0.100(5) Uani 1 d . .
H17A H 0.8624(20) -0.2327(5) 0.6083(6) 0.080 Uiso 1 d R .
H17B H 0.7387(20) -0.2571(5) 0.5667(6) 0.080 Uiso 1 d R .
H17C H 0.8976(20) -0.2463(5) 0.5502(6) 0.080 Uiso 1 d R .
C18 C 1.0121(16) -0.1647(6) 0.5161(7) 0.102(5) Uani 1 d . .
H18A H 1.0775(16) -0.1558(6) 0.5491(7) 0.080 Uiso 1 d R .
H18B H 1.0352(16) -0.1943(6) 0.5073(7) 0.080 Uiso 1 d R .
H18C H 1.0278(16) -0.1457(6) 0.4864(7) 0.080 Uiso 1 d R .
C19 C 0.8168(25) -0.0803(5) 0.4951(7) 0.139(8) Uani 1 d . .
H19A H 0.8603(25) -0.0632(5) 0.5264(7) 0.080 Uiso 1 d R .
H19B H 0.8923(25) -0.0855(5) 0.4720(7) 0.080 Uiso 1 d R .
H19C H 0.7328(25) -0.0647(5) 0.4748(7) 0.080 Uiso 1 d R .
C20 C 0.4961(22) -0.0992(7) 0.5297(7) 0.178(12) Uani 1 d . .
H20A H 0.5121(22) -0.0829(7) 0.5635(7) 0.080 Uiso 1 d R .
H20B H 0.4945(22) -0.0795(7) 0.4993(7) 0.080 Uiso 1 d R .
H20C H 0.4009(22) -0.1144(7) 0.5265(7) 0.080 Uiso 1 d R .
N6 N 0.4541(13) -0.1855(4) 0.4388(4) 0.070(3) Uani 1 d . .
O2 O 0.3243(12) -0.1863(4) 0.4375(5) 0.109(4) Uani 1 d . .
N7 N 0.7271(10) -0.1562(3) 0.3891(4) 0.050(2) Uani 1 d . .
N8 N 0.7317(10) -0.2360(3) 0.4291(4) 0.045(2) Uani 1 d . .
N9 N 1.0029(11) -0.2010(3) 0.2474(4) 0.053(3) Uani 1 d . .
N10 N 1.0087(10) -0.2876(3) 0.2890(4) 0.052(2) Uani 1 d . .
C41 C 0.7110(14) -0.1158(4) 0.3689(5) 0.064(4) Uani 1 d . .
H41A H 0.6569(14) -0.0945(4) 0.3871(5) 0.080 Uiso 1 d R .
C42 C 0.7708(14) -0.1038(4) 0.3222(6) 0.063(4) Uani 1 d . .
H42A H 0.7578(14) -0.0744(4) 0.3085(6) 0.080 Uiso 1 d R .
C43 C 0.8486(13) -0.1334(4) 0.2966(5) 0.053(3) Uani 1 d . .
H43A H 0.8910(13) -0.1249(4) 0.2646(5) 0.080 Uiso 1 d R .
C44 C 0.8652(12) -0.1769(4) 0.3163(4) 0.042(3) Uani 1 d . .
C45 C 0.9407(12) -0.2111(4) 0.2914(4) 0.045(3) Uani 1 d . .
C46 C 1.0670(13) -0.2345(4) 0.2234(5) 0.054(3) Uani 1 d . .
C47 C 1.1354(14) -0.2249(4) 0.1756(5) 0.060(3) Uani 1 d . .
H47A H 1.1344(14) -0.1957(4) 0.1613(5) 0.080 Uiso 1 d R .
C48 C 1.2015(15) -0.2577(5) 0.1515(6) 0.076(4) Uani 1 d . .
H48A H 1.2471(15) -0.2517(5) 0.1195(6) 0.080 Uiso 1 d R .
C49 C 1.2059(16) -0.3003(5) 0.1729(7) 0.083(5) Uani 1 d . .
H49A H 1.2550(16) -0.3227(5) 0.1546(7) 0.080 Uiso 1 d R .
C50 C 1.1419(14) -0.3113(4) 0.2175(5) 0.061(3) Uani 1 d . .
H50A H 1.1434(14) -0.3409(4) 0.2309(5) 0.080 Uiso 1 d R .
C51 C 1.0726(13) -0.2778(4) 0.2440(5) 0.054(3) Uani 1 d . .
C52 C 0.9452(12) -0.2544(4) 0.3127(4) 0.043(3) Uani 1 d . .
C53 C 0.8716(12) -0.2648(4) 0.3615(4) 0.044(3) Uani 1 d . .
C54 C 0.8649(14) -0.3062(4) 0.3825(5) 0.058(3) Uani 1 d . .
H54A H 0.9124(14) -0.3304(4) 0.3670(5) 0.080 Uiso 1 d R .
C55 C 0.7860(15) -0.3118(4) 0.4257(5) 0.062(3) Uani 1 d . .
H55A H 0.7800(15) -0.3404(4) 0.4412(5) 0.080 Uiso 1 d R .
C56 C 0.7175(14) -0.2767(4) 0.4481(5) 0.056(3) Uani 1 d . .
H56A H 0.6589(14) -0.2814(4) 0.4772(5) 0.080 Uiso 1 d R .
C57 C 0.8053(12) -0.2305(4) 0.3845(4) 0.046(3) Uani 1 d . .
C58 C 0.8028(12) -0.1863(3) 0.3639(4) 0.043(3) Uani 1 d . .
S1 S 0.3078(9) 0.4486(3) 0.4309(3) 0.174(3) Uani 1 d . .
O3 O 0.4049(18) 0.4410(8) 0.4822(5) 0.219(10) Uani 1 d . .
O4 O 0.1504(18) 0.4530(9) 0.4356(8) 0.267(13) Uani 1 d . .
F2 F 0.2158(24) 0.3931(8) 0.3552(11) 0.314(14) Uani 1 d . .
S2 S 0.7543(5) 0.2066(2) 0.0203(2) 0.0977(15) Uani 1 d . .
O6 O 0.8101(17) 0.1864(7) 0.0726(5) 0.201(9) Uani 1 d . .
O7 O 0.5985(15) 0.2148(5) 0.0142(7) 0.169(7) Uani 1 d . .
O8 O 0.8552(17) 0.2376(4) 0.0061(6) 0.145(5) Uani 1 d . .
F4 F 0.6934(18) 0.1280(4) -0.0129(5) 0.173(5) Uani 1 d . .
F5 F 0.9182(18) 0.1518(5) -0.0234(7) 0.205(7) Uani 1 d . .
F6 F 0.7222(18) 0.1709(5) -0.0753(5) 0.168(6) Uani 1 d . .
S3 S 0.3005(6) 0.5716(2) 0.1773(2) 0.0992(15) Uani 1 d . .
O9 O 0.1555(18) 0.5789(5) 0.1803(9) 0.201(8) Uani 1 d . .
O10 O 0.3629(23) 0.5468(8) 0.2291(7) 0.249(11) Uani 1 d . .
O11 O 0.3983(14) 0.6036(4) 0.1623(6) 0.133(5) Uani 1 d . .
F7 F 0.4404(31) 0.5202(6) 0.1254(13) 0.312(15) Uani 1 d . .
F8 F 0.2341(24) 0.4952(4) 0.1416(7) 0.233(9) Uani 1 d . .
F9 F 0.2471(33) 0.5408(9) 0.0829(6) 0.303(17) Uani 1 d . .
S4 S 0.7460(7) 0.0810(2) 0.6288(2) 0.121(2) Uani 1 d . .
O12 O 0.8634(26) 0.1095(7) 0.6232(16) 0.357(23) Uani 1 d . .
O13 O 0.6019(14) 0.0943(5) 0.6041(5) 0.133(5) Uani 1 d . .
O14 O 0.7524(29) 0.0603(11) 0.6771(6) 0.319(19) Uani 1 d . .
F12 F 0.8060(22) 0.0503(9) 0.5422(7) 0.277(13) Uani 1 d . .
F10 F 0.7012(36) 0.0099(8) 0.5879(17) 0.379(23) Uani 1 d . .
F11 F 0.9285(23) 0.0218(7) 0.6093(8) 0.275(12) Uani 1 d . .
C70 C 0.7722(23) 0.1621(6) -0.0262(10) 0.101(5) Uani 1 d . .
F1 F 0.2505(34) 0.3685(8) 0.4496(10) 0.330(16) Uani 1 d . .
C90 C 0.7944(34) 0.0362(10) 0.5889(13) 0.155(11) Uani 1 d . .
C80 C 0.3047(32) 0.5298(6) 0.1300(14) 0.145(10) Uani 1 d . .
O5 O 0.3374(20) 0.4500(11) 0.3774(5) 0.287(15) Uani 1 d . .
F3 F 0.4349(28) 0.3819(14) 0.3997(13) 0.566(37) Uani 1 d . .
C60 C 0.2939(54) 0.3870(15) 0.4139(21) 0.225(16) 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'
F F 0.0171 0.0103 '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
N1 Ru1 N3 100.0(4) . . ?
N1 Ru1 N2 102.2(4) . . ?
N3 Ru1 N2 76.7(4) . . ?
N1 Ru1 C5 89.9(5) . . ?
N3 Ru1 C5 142.0(6) . . ?
N2 Ru1 C5 137.1(5) . . ?
N1 Ru1 C4 110.5(5) . . ?
N3 Ru1 C4 149.1(4) . . ?
N2 Ru1 C4 100.7(4) . . ?
C5 Ru1 C4 37.5(5) . . ?
N1 Ru1 C1 105.8(5) . . ?
N3 Ru1 C1 104.6(5) . . ?
N2 Ru1 C1 151.2(5) . . ?
C5 Ru1 C1 37.7(5) . . ?
C4 Ru1 C1 63.2(5) . . ?
N1 Ru1 C3 148.2(5) . . ?
N3 Ru1 C3 111.3(4) . . ?
N2 Ru1 C3 90.5(4) . . ?
C5 Ru1 C3 62.1(5) . . ?
C4 Ru1 C3 37.9(4) . . ?
C1 Ru1 C3 61.9(5) . . ?
N1 Ru1 C2 142.8(5) . . ?
N3 Ru1 C2 90.9(4) . . ?
N2 Ru1 C2 114.9(4) . . ?
C5 Ru1 C2 61.7(5) . . ?
C4 Ru1 C2 61.9(5) . . ?
C1 Ru1 C2 37.2(5) . . ?
C3 Ru1 C2 35.8(4) . . ?
O1 N1 Ru1 169.3(10) . . ?
C36 N2 C37 116.6(10) . . ?
C36 N2 Ru1 127.8(8) . . ?
C37 N2 Ru1 115.2(7) . . ?
C21 N3 C38 117.9(10) . . ?
C21 N3 Ru1 125.7(8) . . ?
C38 N3 Ru1 116.5(7) . . ?
C25 N4 C26 116.5(11) . . ?
C32 N5 C31 116.4(11) . . ?
C5 C1 C2 106.4(12) . . ?
C5 C1 C11 127.6(14) . . ?
C2 C1 C11 125.3(14) . . ?
C5 C1 Ru1 70.1(8) . . ?
C2 C1 Ru1 73.2(7) . . ?
C11 C1 Ru1 128.9(10) . . ?
C3 C2 C1 109.3(12) . . ?
C3 C2 C12 124.9(13) . . ?
C1 C2 C12 125.8(13) . . ?
C3 C2 Ru1 71.5(7) . . ?
C1 C2 Ru1 69.6(7) . . ?
C12 C2 Ru1 127.3(9) . . ?
C2 C3 C4 108.5(11) . . ?
C2 C3 C13 128.3(13) . . ?
C4 C3 C13 123.0(12) . . ?
C2 C3 Ru1 72.7(7) . . ?
C4 C3 Ru1 69.5(7) . . ?
C13 C3 Ru1 127.2(9) . . ?
C5 C4 C3 106.3(12) . . ?
C5 C4 C14 127.3(13) . . ?
C3 C4 C14 125.3(12) . . ?
C5 C4 Ru1 70.5(7) . . ?
C3 C4 Ru1 72.6(7) . . ?
C14 C4 Ru1 131.3(10) . . ?
C4 C5 C1 109.6(12) . . ?
C4 C5 C15 123.5(15) . . ?
C1 C5 C15 126.8(15) . . ?
C4 C5 Ru1 72.0(7) . . ?
C1 C5 Ru1 72.2(7) . . ?
C15 C5 Ru1 125.4(10) . . ?
N3 C21 C22 121.1(12) . . ?
C23 C22 C21 119.6(13) . . ?
C22 C23 C24 120.5(12) . . ?
C38 C24 C23 116.7(11) . . ?
C38 C24 C25 119.5(11) . . ?
C23 C24 C25 123.7(11) . . ?
N4 C25 C32 120.9(11) . . ?
N4 C25 C24 119.3(11) . . ?
C32 C25 C24 119.8(11) . . ?
N4 C26 C31 123.0(12) . . ?
N4 C26 C27 117.2(14) . . ?
C31 C26 C27 119.7(13) . . ?
C28 C27 C26 118.1(16) . . ?
C27 C28 C29 121.3(15) . . ?
C30 C29 C28 120.3(16) . . ?
C29 C30 C31 120.3(15) . . ?
N5 C31 C26 120.8(12) . . ?
N5 C31 C30 119.0(13) . . ?
C26 C31 C30 120.2(13) . . ?
N5 C32 C25 122.4(10) . . ?
N5 C32 C33 118.0(11) . . ?
C25 C32 C33 119.7(11) . . ?
C37 C33 C34 116.8(11) . . ?
C37 C33 C32 120.0(11) . . ?
C34 C33 C32 123.2(11) . . ?
C35 C34 C33 118.9(12) . . ?
C34 C35 C36 119.4(12) . . ?
N2 C36 C35 124.1(12) . . ?
N2 C37 C33 124.1(11) . . ?
N2 C37 C38 116.9(10) . . ?
C33 C37 C38 119.0(10) . . ?
N3 C38 C24 124.2(11) . . ?
N3 C38 C37 113.9(10) . . ?
C24 C38 C37 121.9(10) . . ?
N6 Ru2 N8 99.0(4) . . ?
N6 Ru2 N7 101.1(4) . . ?
N8 Ru2 N7 76.8(4) . . ?
N6 Ru2 C8 154.1(5) . . ?
N8 Ru2 C8 99.7(4) . . ?
N7 Ru2 C8 100.5(4) . . ?
N6 Ru2 C10 95.1(6) . . ?
N8 Ru2 C10 155.3(5) . . ?
N7 Ru2 C10 120.3(6) . . ?
C8 Ru2 C10 61.4(5) . . ?
N6 Ru2 C6 93.0(5) . . ?
N8 Ru2 C6 121.4(5) . . ?
N7 Ru2 C6 155.1(5) . . ?
C8 Ru2 C6 61.9(5) . . ?
C10 Ru2 C6 37.1(6) . . ?
N6 Ru2 C7 123.8(5) . . ?
N8 Ru2 C7 93.6(4) . . ?
N7 Ru2 C7 135.1(4) . . ?
C8 Ru2 C7 37.3(5) . . ?
C10 Ru2 C7 61.6(5) . . ?
C6 Ru2 C7 36.9(5) . . ?
N6 Ru2 C9 127.0(6) . . ?
N8 Ru2 C9 134.0(5) . . ?
N7 Ru2 C9 93.6(5) . . ?
C8 Ru2 C9 37.1(5) . . ?
C10 Ru2 C9 36.3(6) . . ?
C6 Ru2 C9 61.7(5) . . ?
C7 Ru2 C9 61.9(5) . . ?
C7 C6 C10 107.4(12) . . ?
C7 C6 C16 126.2(17) . . ?
C10 C6 C16 126.2(17) . . ?
C7 C6 Ru2 71.6(7) . . ?
C10 C6 Ru2 71.0(8) . . ?
C16 C6 Ru2 126.9(11) . . ?
C6 C7 C8 107.5(12) . . ?
C6 C7 C17 127.0(14) . . ?
C8 C7 C17 125.2(13) . . ?
C6 C7 Ru2 71.4(7) . . ?
C8 C7 Ru2 70.7(7) . . ?
C17 C7 Ru2 128.2(9) . . ?
C7 C8 C9 108.6(12) . . ?
C7 C8 C18 129.0(13) . . ?
C9 C8 C18 122.1(15) . . ?
C7 C8 Ru2 72.0(7) . . ?
C9 C8 Ru2 73.0(8) . . ?
C18 C8 Ru2 126.3(9) . . ?
C10 C9 C8 106.7(13) . . ?
C10 C9 C19 126.0(17) . . ?
C8 C9 C19 127.1(17) . . ?
C10 C9 Ru2 70.3(9) . . ?
C8 C9 Ru2 69.8(7) . . ?
C19 C9 Ru2 128.3(10) . . ?
C9 C10 C6 109.8(13) . . ?
C9 C10 C20 126.0(20) . . ?
C6 C10 C20 123.7(19) . . ?
C9 C10 Ru2 73.4(8) . . ?
C6 C10 Ru2 71.9(8) . . ?
C20 C10 Ru2 127.9(11) . . ?
O2 N6 Ru2 162.0(11) . . ?
C41 N7 C58 119.5(10) . . ?
C41 N7 Ru2 125.9(8) . . ?
C58 N7 Ru2 114.5(7) . . ?
C56 N8 C57 118.4(10) . . ?
C56 N8 Ru2 125.4(8) . . ?
C57 N8 Ru2 116.2(7) . . ?
C45 N9 C46 116.1(10) . . ?
C52 N10 C51 116.7(10) . . ?
N7 C41 C42 121.4(12) . . ?
C43 C42 C41 120.2(12) . . ?
C42 C43 C44 120.0(11) . . ?
C58 C44 C43 116.4(10) . . ?
C58 C44 C45 118.9(10) . . ?
C43 C44 C45 124.7(10) . . ?
N9 C45 C52 121.8(10) . . ?
N9 C45 C44 117.6(10) . . ?
C52 C45 C44 120.7(10) . . ?
N9 C46 C51 122.8(10) . . ?
N9 C46 C47 117.9(11) . . ?
C51 C46 C47 119.2(11) . . ?
C48 C47 C46 118.8(13) . . ?
C47 C48 C49 120.8(13) . . ?
C50 C49 C48 122.9(13) . . ?
C49 C50 C51 117.8(13) . . ?
N10 C51 C50 119.4(12) . . ?
N10 C51 C46 120.3(11) . . ?
C50 C51 C46 120.4(11) . . ?
N10 C52 C45 122.2(10) . . ?
N10 C52 C53 117.4(10) . . ?
C45 C52 C53 120.3(10) . . ?
C57 C53 C54 120.2(11) . . ?
C57 C53 C52 116.3(10) . . ?
C54 C53 C52 123.5(10) . . ?
C53 C54 C55 117.7(11) . . ?
C54 C55 C56 121.5(12) . . ?
N8 C56 C55 120.2(11) . . ?
C53 C57 N8 121.8(10) . . ?
C53 C57 C58 123.8(10) . . ?
N8 C57 C58 114.4(10) . . ?
N7 C58 C44 122.5(10) . . ?
N7 C58 C57 117.3(10) . . ?
C44 C58 C57 120.0(10) . . ?
O5 S1 O4 114.2(12) . . ?
O5 S1 O3 131.6(11) . . ?
O4 S1 O3 114.1(12) . . ?
O5 S1 C60 80.7(21) . . ?
O4 S1 C60 94.4(19) . . ?
O3 S1 C60 92.4(18) . . ?
O8 S2 O7 121.6(10) . . ?
O8 S2 O6 111.7(9) . . ?
O7 S2 O6 111.8(10) . . ?
O8 S2 C70 103.1(9) . . ?
O7 S2 C70 104.6(10) . . ?
O6 S2 C70 101.2(11) . . ?
O9 S3 O11 123.4(10) . . ?
O9 S3 O10 105.7(12) . . ?
O11 S3 O10 114.3(10) . . ?
O9 S3 C80 106.6(13) . . ?
O11 S3 C80 104.9(10) . . ?
O10 S3 C80 98.9(14) . . ?
O14 S4 O12 117.2(18) . . ?
O14 S4 O13 115.7(13) . . ?
O12 S4 O13 115.7(13) . . ?
O14 S4 C90 98.4(15) . . ?
O12 S4 C90 100.1(17) . . ?
O13 S4 C90 105.8(12) . . ?
F6 C70 F4 106.7(19) . . ?
F6 C70 F5 107.5(19) . . ?
F4 C70 F5 110.6(18) . . ?
F6 C70 S2 113.6(14) . . ?
F4 C70 S2 109.3(15) . . ?
F5 C70 S2 109.2(15) . . ?
F10 C90 F12 112.6(42) . . ?
F10 C90 F11 112.9(31) . . ?
F12 C90 F11 105.6(23) . . ?
F10 C90 S4 108.2(24) . . ?
F12 C90 S4 107.8(21) . . ?
F11 C90 S4 109.7(26) . . ?
F9 C80 F7 103.9(30) . . ?
F9 C80 F8 106.6(27) . . ?
F7 C80 F8 109.7(21) . . ?
F9 C80 S3 112.5(20) . . ?
F7 C80 S3 110.6(24) . . ?
F8 C80 S3 113.1(21) . . ?
F1 C60 F3 124.5(50) . . ?
F1 C60 F2 128.7(45) . . ?
F3 C60 F2 94.1(35) . . ?
F1 C60 S1 109.2(37) . . ?
F3 C60 S1 97.9(32) . . ?
F2 C60 S1 95.3(27) . . ?
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
Ru1 N1 1.773(12) . ?
Ru1 N3 2.114(9) . ?
Ru1 N2 2.119(9) . ?
Ru1 C5 2.185(13) . ?
Ru1 C4 2.205(12) . ?
Ru1 C1 2.214(13) . ?
Ru1 C3 2.245(12) . ?
Ru1 C2 2.261(12) . ?
N1 O1 1.150(13) . ?
N2 C36 1.317(14) . ?
N2 C37 1.335(13) . ?
N3 C21 1.342(14) . ?
N3 C38 1.354(13) . ?
N4 C25 1.344(14) . ?
N4 C26 1.36(2) . ?
N5 C32 1.340(14) . ?
N5 C31 1.380(15) . ?
C1 C5 1.42(2) . ?
C1 C2 1.43(2) . ?
C1 C11 1.50(2) . ?
C2 C3 1.39(2) . ?
C2 C12 1.49(2) . ?
C3 C4 1.45(2) . ?
C3 C13 1.49(2) . ?
C4 C5 1.41(2) . ?
C4 C14 1.47(2) . ?
C5 C15 1.52(2) . ?
C21 C22 1.39(2) . ?
C22 C23 1.36(2) . ?
C23 C24 1.38(2) . ?
C24 C38 1.374(15) . ?
C24 C25 1.44(2) . ?
C25 C32 1.43(2) . ?
C26 C31 1.39(2) . ?
C26 C27 1.44(2) . ?
C27 C28 1.36(2) . ?
C28 C29 1.42(2) . ?
C29 C30 1.35(2) . ?
C30 C31 1.39(2) . ?
C32 C33 1.458(15) . ?
C33 C37 1.384(15) . ?
C33 C34 1.40(2) . ?
C34 C35 1.36(2) . ?
C35 C36 1.36(2) . ?
C37 C38 1.471(15) . ?
Ru2 N6 1.778(11) . ?
Ru2 N8 2.098(9) . ?
Ru2 N7 2.130(9) . ?
Ru2 C8 2.212(13) . ?
Ru2 C10 2.215(14) . ?
Ru2 C6 2.227(12) . ?
Ru2 C7 2.230(12) . ?
Ru2 C9 2.255(14) . ?
C6 C7 1.41(2) . ?
C6 C10 1.41(2) . ?
C6 C16 1.47(2) . ?
C7 C8 1.42(2) . ?
C7 C17 1.46(2) . ?
C8 C9 1.42(2) . ?
C8 C18 1.47(2) . ?
C9 C10 1.39(2) . ?
C9 C19 1.49(2) . ?
C10 C20 1.51(2) . ?
N6 O2 1.152(12) . ?
N7 C41 1.328(15) . ?
N7 C58 1.348(13) . ?
N8 C56 1.340(14) . ?
N8 C57 1.376(13) . ?
N9 C45 1.328(13) . ?
N9 C46 1.353(14) . ?
N10 C52 1.338(13) . ?
N10 C51 1.355(14) . ?
C41 C42 1.39(2) . ?
C42 C43 1.352(15) . ?
C43 C44 1.415(15) . ?
C44 C58 1.403(14) . ?
C44 C45 1.431(14) . ?
C45 C52 1.420(15) . ?
C46 C51 1.41(2) . ?
C46 C47 1.44(2) . ?
C47 C48 1.34(2) . ?
C48 C49 1.40(2) . ?
C49 C50 1.36(2) . ?
C50 C51 1.41(2) . ?
C52 C53 1.491(15) . ?
C53 C57 1.369(14) . ?
C53 C54 1.37(2) . ?
C54 C55 1.37(2) . ?
C55 C56 1.39(2) . ?
C57 C58 1.438(15) . ?
S1 O5 1.385(13) . ?
S1 O4 1.43(2) . ?
S1 O3 1.434(13) . ?
S1 C60 1.93(4) . ?
F2 C60 1.52(5) . ?
S2 O8 1.387(12) . ?
S2 O7 1.395(13) . ?
S2 O6 1.44(2) . ?
S2 C70 1.80(2) . ?
F4 C70 1.33(2) . ?
F5 C70 1.33(2) . ?
F6 C70 1.25(2) . ?
S3 O9 1.325(14) . ?
S3 O11 1.397(11) . ?
S3 O10 1.51(2) . ?
S3 C80 1.73(3) . ?
F7 C80 1.27(3) . ?
F8 C80 1.29(2) . ?
F9 C80 1.24(3) . ?
S4 O14 1.34(2) . ?
S4 O12 1.38(3) . ?
S4 O13 1.392(12) . ?
S4 C90 1.78(3) . ?
F12 C90 1.25(3) . ?
F10 C90 1.15(3) . ?
F11 C90 1.30(3) . ?
F1 C60 1.16(4) . ?
F3 C60 1.37(5) . ?
