#------------------------------------------------------------------------------
#$Date: 2018-09-02 04:56:57 +0300 (Sun, 02 Sep 2018) $
#$Revision: 210349 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/21/4302163.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_4302163
loop_
_publ_author_name
'Dinelli, Luis R.'
'Von Poelhsitz, Gustavo'
'Castellano, Eduardo E.'
'Ellena, Javier'
'Galembeck, Sérgio E.'
'Batista, Alzir A.'
_publ_section_title
;
 On an Electrode Modified by a Supramolecular Ruthenium Mixed Valence
 (RuII/RuIII) Diphosphine-Porphyrin Assembly
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   11
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4692
_journal_page_last               4700
_journal_paper_doi               10.1021/ic702471d
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C77.55 H73.6 Cl7.4 N4 Ni0.5 O1.25 P4 Ru2'
_chemical_formula_weight         1699.31
_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                105.726(2)
_cell_angle_beta                 94.509(2)
_cell_angle_gamma                109.108(2)
_cell_formula_units_Z            2
_cell_length_a                   13.9381(5)
_cell_length_b                   16.7433(6)
_cell_length_c                   19.91612(8)
_cell_measurement_reflns_used    14271
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      1.018
_cell_volume                     4155.2(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'φ scans and ω scans winth κ offsets'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_av_sigmaI/netI    0.1178
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22391
_diffrn_reflns_theta_full        23.00
_diffrn_reflns_theta_max         23.00
_diffrn_reflns_theta_min         2.16
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.832
_exptl_absorpt_correction_T_max  0.9364
_exptl_absorpt_correction_T_min  0.8254
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements 
(Blessing, 1995)
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1729
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.885
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     913
_refine_ls_number_reflns         11534
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1214
_refine_ls_R_factor_gt           0.0669
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1132P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1824
_refine_ls_wR_factor_ref         0.2135
_reflns_number_gt                6826
_reflns_number_total             11534
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic702471d_si_003.cif
_cod_data_source_block           luis
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4155.1(3)
_cod_original_sg_symbol_Hall     -P1
_cod_original_formula_sum        'C77.55 H73.60 Cl7.40 N4 Ni0.50 O1.25 P4 Ru2'
_cod_database_code               4302163
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni 0.5000 0.0000 0.0000 0.0470(5) Uani 1 2 d S . 1
Ru1 Ru 0.26338(5) 0.25431(5) 0.43767(4) 0.0487(3) Uani 1 1 d . A 1
Cl11 Cl 0.22380(16) 0.11065(15) 0.44514(11) 0.0535(6) Uani 1 1 d . A 1
Cl12 Cl 0.43937(15) 0.29786(16) 0.49113(11) 0.0542(6) Uani 1 1 d . A 1
Cl13 Cl 0.29042(18) 0.38487(16) 0.40819(11) 0.0578(6) Uani 1 1 d . A 1
P1 P 0.08711(18) 0.20795(18) 0.38257(12) 0.0547(7) Uani 1 1 d . A 1
P2 P 0.22986(17) 0.31162(17) 0.55000(12) 0.0524(7) Uani 1 1 d . A 1
N11 N 0.3147(5) 0.2034(5) 0.3359(4) 0.0470(19) Uani 1 1 d . A 1
N12 N 0.3744(5) -0.0323(5) 0.0400(3) 0.053(2) Uani 1 1 d . A 1
C10 C 0.3648(6) 0.1474(6) 0.3341(4) 0.052(2) Uani 1 1 d . A 1
H10 H 0.3763 0.1301 0.3748 0.063 Uiso 1 1 calc R A 1
C11 C 0.4005(6) 0.1140(6) 0.2732(5) 0.053(3) Uani 1 1 d . A 1
H11 H 0.4366 0.0747 0.2733 0.064 Uiso 1 1 calc R A 1
C12 C 0.3848(6) 0.1363(7) 0.2131(5) 0.053(3) Uani 1 1 d . A 1
C13 C 0.3359(6) 0.1956(6) 0.2173(4) 0.052(2) Uani 1 1 d . A 1
H13 H 0.3244 0.2142 0.1773 0.062 Uiso 1 1 calc R A 1
C14 C 0.3024(6) 0.2293(6) 0.2794(5) 0.052(2) Uani 1 1 d . A 1
H14 H 0.2703 0.2717 0.2813 0.062 Uiso 1 1 calc R A 1
C15 C 0.4197(6) 0.0953(6) 0.1487(4) 0.048(2) Uani 1 1 d . A 1
C16 C 0.3546(6) 0.0142(6) 0.1032(4) 0.053(2) Uani 1 1 d . A 1
C17 C 0.2559(7) -0.0338(6) 0.1155(5) 0.067(3) Uani 1 1 d . A 1
H17 H 0.2261 -0.0164 0.1556 0.080 Uiso 1 1 calc R A 1
C18 C 0.2136(6) -0.1073(7) 0.0602(5) 0.068(3) Uani 1 1 d . A 1
H18 H 0.1468 -0.1512 0.0531 0.082 Uiso 1 1 calc R A 1
C19 C 0.2857(6) -0.1089(6) 0.0132(4) 0.050(2) Uani 1 1 d . A 1
C111 C 0.0653(6) 0.1422(7) 0.2897(5) 0.058(3) Uani 1 1 d . A 1
C112 C 0.0549(7) 0.0513(8) 0.2738(5) 0.066(3) Uani 1 1 d . A 1
H112 H 0.0569 0.0246 0.3101 0.079 Uiso 1 1 calc R A 1
C113 C 0.0415(7) 0.0026(7) 0.2013(6) 0.071(3) Uani 1 1 d . A 1
H113 H 0.0330 -0.0586 0.1888 0.085 Uiso 1 1 calc R A 1
C114 C 0.0403(8) 0.0403(10) 0.1486(6) 0.082(4) Uani 1 1 d . A 1
H114 H 0.0325 0.0054 0.1007 0.098 Uiso 1 1 calc R A 1
C115 C 0.0502(8) 0.1269(11) 0.1640(5) 0.084(4) Uani 1 1 d . A 1
H115 H 0.0476 0.1516 0.1265 0.101 Uiso 1 1 calc R A 1
C116 C 0.0641(7) 0.1801(8) 0.2334(5) 0.069(3) Uani 1 1 d . A 1
H116 H 0.0728 0.2411 0.2435 0.083 Uiso 1 1 calc R A 1
C121 C -0.0190(7) 0.1368(7) 0.4116(5) 0.058(3) Uani 1 1 d . A 1
C122 C -0.1212(7) 0.1133(7) 0.3753(5) 0.071(3) Uani 1 1 d . A 1
H122 H -0.1324 0.1344 0.3368 0.085 Uiso 1 1 calc R A 1
C123 C -0.2041(7) 0.0595(7) 0.3961(6) 0.069(3) Uani 1 1 d . A 1
H123 H -0.2722 0.0445 0.3719 0.083 Uiso 1 1 calc R A 1
C124 C -0.1899(7) 0.0276(7) 0.4505(5) 0.068(3) Uani 1 1 d . A 1
H124 H -0.2475 -0.0110 0.4629 0.081 Uiso 1 1 calc R A 1
C125 C -0.0924(7) 0.0513(7) 0.4874(5) 0.061(3) Uani 1 1 d . A 1
H125 H -0.0833 0.0309 0.5266 0.073 Uiso 1 1 calc R A 1
C126 C -0.0069(7) 0.1046(6) 0.4684(5) 0.056(3) Uani 1 1 d . A 1
H126 H 0.0602 0.1193 0.4940 0.067 Uiso 1 1 calc R A 1
C131 C 0.0421(7) 0.2985(7) 0.3784(5) 0.063(3) Uani 1 1 d . A 1
H13A H 0.0963 0.3417 0.3634 0.075 Uiso 1 1 calc R A 1
H13B H -0.0197 0.2728 0.3404 0.075 Uiso 1 1 calc R A 1
C132 C 0.0142(7) 0.3516(7) 0.4457(5) 0.069(3) Uani 1 1 d . A 1
H13C H -0.0458 0.3102 0.4577 0.082 Uiso 1 1 calc R A 1
H13D H -0.0084 0.3971 0.4336 0.082 Uiso 1 1 calc R A 1
C211 C 0.2191(7) 0.2406(6) 0.6067(4) 0.054(3) Uani 1 1 d . A 1
C212 C 0.3025(7) 0.2169(7) 0.6227(5) 0.058(3) Uani 1 1 d . A 1
H212 H 0.3602 0.2310 0.5998 0.070 Uiso 1 1 calc R A 1
C213 C 0.3010(8) 0.1727(7) 0.6720(6) 0.070(3) Uani 1 1 d . A 1
H213 H 0.3586 0.1569 0.6826 0.084 Uiso 1 1 calc R A 1
C214 C 0.2197(10) 0.1508(8) 0.7062(5) 0.081(3) Uani 1 1 d . A 1
H214 H 0.2209 0.1203 0.7399 0.097 Uiso 1 1 calc R A 1
C215 C 0.1358(10) 0.1738(8) 0.6909(6) 0.087(4) Uani 1 1 d . A 1
H215 H 0.0785 0.1588 0.7140 0.105 Uiso 1 1 calc R A 1
C216 C 0.1352(8) 0.2189(7) 0.6414(5) 0.072(3) Uani 1 1 d . A 1
H216 H 0.0776 0.2350 0.6312 0.086 Uiso 1 1 calc R A 1
C221 C 0.3303(6) 0.4164(6) 0.6093(5) 0.052(2) Uani 1 1 d . A 1
C222 C 0.3871(7) 0.4808(6) 0.5838(5) 0.057(3) Uani 1 1 d . A 1
H222 H 0.3786 0.4712 0.5341 0.068 Uiso 1 1 calc R A 1
C223 C 0.4583(7) 0.5612(7) 0.6306(5) 0.064(3) Uani 1 1 d . A 1
H223 H 0.4963 0.6066 0.6126 0.077 Uiso 1 1 calc R A 1
C224 C 0.4733(7) 0.5748(7) 0.7023(5) 0.058(3) Uani 1 1 d . A 1
H224 H 0.5234 0.6284 0.7338 0.069 Uiso 1 1 calc R A 1
C225 C 0.4158(7) 0.5109(6) 0.7280(5) 0.060(3) Uani 1 1 d . A 1
H225 H 0.4256 0.5201 0.7776 0.072 Uiso 1 1 calc R A 1
C226 C 0.3425(7) 0.4321(7) 0.6819(5) 0.059(3) Uani 1 1 d . A 1
H226 H 0.3008 0.3889 0.7005 0.071 Uiso 1 1 calc R A 1
C231 C 0.1138(6) 0.3395(7) 0.5554(5) 0.058(3) Uani 1 1 d . A 1
H23A H 0.0528 0.2833 0.5391 0.069 Uiso 1 1 calc R A 1
H23B H 0.1146 0.3691 0.6058 0.069 Uiso 1 1 calc R A 1
C232 C 0.1000(7) 0.3992(7) 0.5128(5) 0.064(3) Uani 1 1 d . A 1
H23C H 0.1663 0.4260 0.4983 0.077 Uiso 1 1 calc R A 1
H23D H 0.0839 0.4483 0.5441 0.077 Uiso 1 1 calc R A 1
Ru2 Ru -0.18428(5) -0.49540(5) -0.14866(4) 0.0528(3) Uani 1 1 d . B 1
Cl21 Cl -0.23605(17) -0.39445(16) -0.18908(12) 0.0612(7) Uani 1 1 d . B 1
Cl22 Cl -0.19930(18) -0.4324(2) -0.02898(12) 0.0798(9) Uani 1 1 d . B 1
Cl23 Cl -0.11674(18) -0.58977(18) -0.11052(13) 0.0694(8) Uani 1 1 d . B 1
P3 P -0.15359(17) -0.55964(17) -0.26373(13) 0.0550(7) Uani 1 1 d . B 1
P4 P -0.35593(18) -0.5938(2) -0.17712(14) 0.0632(8) Uani 1 1 d . B 1
N21 N -0.0258(5) -0.3936(5) -0.1167(4) 0.0483(19) Uani 1 1 d . B 1
N22 N 0.5596(5) 0.1112(5) 0.0789(3) 0.051(2) Uani 1 1 d . A 1
C20 C 0.0395(7) -0.3844(7) -0.0593(5) 0.057(3) Uani 1 1 d . B 1
H20 H 0.0199 -0.4261 -0.0340 0.069 Uiso 1 1 calc R B 1
C21 C 0.1350(7) -0.3152(7) -0.0362(5) 0.062(3) Uani 1 1 d . B 1
H21 H 0.1790 -0.3100 0.0049 0.074 Uiso 1 1 calc R B 1
C22 C 0.1670(6) -0.2540(6) -0.0716(4) 0.050(2) Uani 1 1 d . B 1
C23 C 0.0994(6) -0.2643(6) -0.1312(5) 0.051(2) Uani 1 1 d . B 1
H23 H 0.1174 -0.2238 -0.1577 0.062 Uiso 1 1 calc R B 1
C24 C 0.0060(7) -0.3342(7) -0.1510(5) 0.057(3) Uani 1 1 d . B 1
H24 H -0.0391 -0.3407 -0.1920 0.068 Uiso 1 1 calc R B 1
C25 C 0.2690(6) -0.1771(6) -0.0478(4) 0.051(2) Uani 1 1 d . . 1
C26 C 0.6562(6) 0.1777(6) 0.0902(4) 0.048(2) Uani 1 1 d . . 1
C27 C 0.6698(7) 0.2490(6) 0.1529(4) 0.059(3) Uani 1 1 d . A 1
H27 H 0.7288 0.3023 0.1715 0.071 Uiso 1 1 calc R A 1
C28 C 0.5836(7) 0.2273(6) 0.1812(5) 0.062(3) Uani 1 1 d . A 1
H28 H 0.5706 0.2620 0.2233 0.075 Uiso 1 1 calc R A 1
C29 C 0.5159(6) 0.1418(6) 0.1353(4) 0.048(2) Uani 1 1 d . A 1
C311 C -0.0171(7) -0.5143(7) -0.2694(5) 0.056(3) Uani 1 1 d . B 1
C312 C 0.0188(7) -0.4552(7) -0.3071(5) 0.061(3) Uani 1 1 d . B 1
H312 H -0.0287 -0.4368 -0.3300 0.073 Uiso 1 1 calc R B 1
C313 C 0.1203(7) -0.4230(7) -0.3121(5) 0.065(3) Uani 1 1 d . B 1
H313 H 0.1431 -0.3822 -0.3378 0.078 Uiso 1 1 calc R B 1
C314 C 0.1898(8) -0.4497(7) -0.2797(5) 0.068(3) Uani 1 1 d . B 1
H314 H 0.2601 -0.4290 -0.2848 0.081 Uiso 1 1 calc R B 1
C315 C 0.1571(7) -0.5081(7) -0.2388(5) 0.064(3) Uani 1 1 d . B 1
H315 H 0.2050 -0.5253 -0.2151 0.077 Uiso 1 1 calc R B 1
C316 C 0.0530(7) -0.5392(7) -0.2346(5) 0.062(3) Uani 1 1 d . B 1
H316 H 0.0294 -0.5781 -0.2075 0.075 Uiso 1 1 calc R B 1
C321 C -0.1757(7) -0.6786(7) -0.3020(6) 0.066(3) Uani 1 1 d . B 1
C322 C -0.1499(8) -0.7045(7) -0.3679(6) 0.080(4) Uani 1 1 d . B 1
H322 H -0.1234 -0.6616 -0.3912 0.096 Uiso 1 1 calc R B 1
C323 C -0.1626(9) -0.7944(10) -0.4010(7) 0.097(4) Uani 1 1 d . B 1
H323 H -0.1503 -0.8134 -0.4479 0.116 Uiso 1 1 calc R B 1
C324 C -0.1932(9) -0.8531(9) -0.3639(7) 0.085(4) Uani 1 1 d . B 1
H324 H -0.1941 -0.9118 -0.3840 0.103 Uiso 1 1 calc R B 1
C325 C -0.2227(8) -0.8320(9) -0.2986(8) 0.091(4) Uani 1 1 d . B 1
H325 H -0.2492 -0.8761 -0.2764 0.110 Uiso 1 1 calc R B 1
C326 C -0.2116(7) -0.7384(8) -0.2647(6) 0.075(3) Uani 1 1 d . B 1
H326 H -0.2284 -0.7198 -0.2191 0.090 Uiso 1 1 calc R B 1
C331 C -0.2176(7) -0.5364(7) -0.3364(5) 0.065(3) Uani 1 1 d . B 1
H33A H -0.2129 -0.4738 -0.3190 0.077 Uiso 1 1 calc R B 1
H33B H -0.1772 -0.5409 -0.3751 0.077 Uiso 1 1 calc R B 1
C332 C -0.3325(6) -0.5952(7) -0.3694(5) 0.064(3) Uani 1 1 d . B 1
H33C H -0.3534 -0.5773 -0.4100 0.077 Uiso 1 1 calc R B 1
H33D H -0.3380 -0.6579 -0.3883 0.077 Uiso 1 1 calc R B 1
C411 C -0.4544(7) -0.5527(8) -0.1432(5) 0.065(3) Uani 1 1 d . B 1
C412 C -0.4349(7) -0.4662(9) -0.1053(5) 0.080(4) Uani 1 1 d . B 1
H412 H -0.3671 -0.4236 -0.0978 0.095 Uiso 1 1 calc R B 1
C413 C -0.5127(9) -0.4376(10) -0.0764(5) 0.104(5) Uani 1 1 d . B 1
H413 H -0.4987 -0.3772 -0.0501 0.125 Uiso 1 1 calc R B 1
C414 C -0.6134(8) -0.5049(12) -0.0893(6) 0.101(5) Uani 1 1 d . B 1
H414 H -0.6673 -0.4891 -0.0700 0.122 Uiso 1 1 calc R B 1
C415 C -0.6335(8) -0.5901(10) -0.1282(6) 0.089(4) Uani 1 1 d . B 1
H415 H -0.7016 -0.6328 -0.1378 0.106 Uiso 1 1 calc R B 1
C416 C -0.5554(7) -0.6155(9) -0.1542(6) 0.083(4) Uani 1 1 d . B 1
H416 H -0.5699 -0.6761 -0.1799 0.099 Uiso 1 1 calc R B 1
C421 C -0.3844(7) -0.6859(8) -0.1425(7) 0.078(3) Uani 1 1 d . B 1
C422 C -0.4277(9) -0.7761(10) -0.1860(8) 0.100(4) Uani 1 1 d . B 1
H422 H -0.4340 -0.7906 -0.2361 0.120 Uiso 1 1 calc R B 1
C423 C -0.4610(10) -0.8435(11) -0.1551(11) 0.124(5) Uani 1 1 d . B 1
H423 H -0.4890 -0.9043 -0.1835 0.148 Uiso 1 1 calc R B 1
C424 C -0.4521(11) -0.8190(17) -0.0794(12) 0.130(7) Uani 1 1 d . B 1
H424 H -0.4793 -0.8643 -0.0584 0.156 Uiso 1 1 calc R B 1
C425 C -0.4053(12) -0.7317(14) -0.0359(11) 0.121(6) Uani 1 1 d . B 1
H425 H -0.3963 -0.7166 0.0143 0.145 Uiso 1 1 calc R B 1
C426 C -0.3715(8) -0.6661(10) -0.0696(7) 0.090(4) Uani 1 1 d . B 1
H426 H -0.3383 -0.6057 -0.0409 0.108 Uiso 1 1 calc R B 1
C431 C -0.4125(7) -0.6488(7) -0.2710(5) 0.065(3) Uani 1 1 d . B 1
H43A H -0.3776 -0.6905 -0.2906 0.078 Uiso 1 1 calc R B 1
H43B H -0.4859 -0.6851 -0.2745 0.078 Uiso 1 1 calc R B 1
C432 C -0.4080(6) -0.5900(7) -0.3188(5) 0.056(3) Uani 1 1 d . B 1
H43C H -0.4779 -0.6081 -0.3468 0.068 Uiso 1 1 calc R B 1
H43D H -0.3880 -0.5274 -0.2885 0.068 Uiso 1 1 calc R B 1
Cl1S Cl 0.7592(3) 0.3739(3) 0.46856(19) 0.0793(12) Uani 0.70 1 d P C 1
Cl2S Cl 0.6764(3) 0.2141(3) 0.3489(2) 0.0824(12) Uani 0.70 1 d P C 1
C1S C 0.6711(12) 0.2721(13) 0.4334(11) 0.132(8) Uani 0.70 1 d P C 1
H11S H 0.6018 0.2760 0.4336 0.158 Uiso 0.70 1 d PR C 1
H12S H 0.6791 0.2371 0.4648 0.158 Uiso 0.70 1 d PR C 1
O1W O 0.9898(12) 0.7406(12) 0.1065(9) 0.087(5) Uani 0.40 1 d P D 1
H11W H 0.9335 0.7014 0.0694 0.130 Uiso 0.40 1 d PR D 1
H12W H 1.0295 0.7074 0.1167 0.130 Uiso 0.40 1 d PR D 1
O2S O 0.513(2) 0.098(2) 0.5742(19) 0.132(8) Uani 0.25 1 d P E 1
H2S H 0.5485 0.1479 0.5704 0.197 Uiso 0.25 1 d PR E 1
C2S C 0.522(3) 0.035(3) 0.516(2) 0.097(19) Uani 0.25 1 d P E 1
H21S H 0.4925 0.0366 0.4700 0.145 Uiso 0.25 1 d PR E 1
H22S H 0.4849 -0.0227 0.5217 0.145 Uiso 0.25 1 d PR E 1
H23S H 0.5952 0.0428 0.5165 0.145 Uiso 0.25 1 d PR E 1
O3S O 0.2617(16) 0.9708(18) 0.8136(12) 0.093(9) Uani 0.30 1 d P F 1
H3S H 0.2429 0.9152 0.8034 0.139 Uiso 0.30 1 d PR F 1
C3S C 0.2600(18) 1.0082(17) 0.8828(16) 0.037(7) Uani 0.30 1 d P F 1
H31S H 0.3259 1.0171 0.9107 0.056 Uiso 0.30 1 d PR F 1
H32S H 0.2033 0.9679 0.8975 0.056 Uiso 0.30 1 d PR F 1
H33S H 0.2514 1.0656 0.8907 0.056 Uiso 0.30 1 d PR F 1
O4S O 0.2551(17) 1.0831(18) 0.9102(12) 0.087(5) Uani 0.30 1 d PD G 2
H4S H 0.2142 1.0831 0.8783 0.130 Uiso 0.30 1 d PR G 2
C4S C 0.244(3) 1.132(2) 0.9797(18) 0.116(18) Uani 0.30 1 d PD G 2
H41S H 0.3058 1.1508 1.0141 0.175 Uiso 0.30 1 d PR G 2
H42S H 0.1865 1.0968 0.9954 0.175 Uiso 0.30 1 d PR G 2
H43S H 0.2320 1.1836 0.9745 0.175 Uiso 0.30 1 d PR G 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Ni Ni 0.3393 1.1124 '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'
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
N22 Ni N22 180.0(5) . 2_655 ?
N22 Ni N12 90.0(3) . . ?
N22 Ni N12 90.0(3) 2_655 . ?
N22 Ni N12 90.0(3) . 2_655 ?
N22 Ni N12 90.0(3) 2_655 2_655 ?
N12 Ni N12 180.0(6) . 2_655 ?
N11 Ru1 P2 173.29(19) . . ?
N11 Ru1 Cl11 85.8(2) . . ?
P2 Ru1 Cl11 94.11(9) . . ?
N11 Ru1 Cl13 86.2(2) . . ?
P2 Ru1 Cl13 94.60(9) . . ?
Cl11 Ru1 Cl13 169.53(8) . . ?
N11 Ru1 Cl12 85.00(18) . . ?
P2 Ru1 Cl12 88.30(8) . . ?
Cl11 Ru1 Cl12 92.10(8) . . ?
Cl13 Ru1 Cl12 93.97(9) . . ?
N11 Ru1 P1 94.12(18) . . ?
P2 Ru1 P1 92.58(8) . . ?
Cl11 Ru1 P1 87.11(9) . . ?
Cl13 Ru1 P1 86.70(9) . . ?
Cl12 Ru1 P1 178.86(9) . . ?
C121 P1 C111 100.2(4) . . ?
C121 P1 C131 101.8(5) . . ?
C111 P1 C131 103.1(5) . . ?
C121 P1 Ru1 122.7(3) . . ?
C111 P1 Ru1 111.1(3) . . ?
C131 P1 Ru1 115.3(3) . . ?
C231 P2 C211 103.1(5) . . ?
C231 P2 C221 101.3(4) . . ?
C211 P2 C221 100.2(4) . . ?
C231 P2 Ru1 118.0(3) . . ?
C211 P2 Ru1 115.2(3) . . ?
C221 P2 Ru1 116.5(3) . . ?
C14 N11 C10 118.9(8) . . ?
C14 N11 Ru1 123.7(6) . . ?
C10 N11 Ru1 117.3(6) . . ?
C16 N12 C19 104.0(6) . . ?
C16 N12 Ni 127.9(5) . . ?
C19 N12 Ni 128.1(5) . . ?
N11 C10 C11 120.7(9) . . ?
N11 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C12 C11 C10 121.6(9) . . ?
C12 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
C13 C12 C11 116.2(8) . . ?
C13 C12 C15 124.4(9) . . ?
C11 C12 C15 119.3(9) . . ?
C12 C13 C14 121.0(9) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
N11 C14 C13 121.4(9) . . ?
N11 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C16 C15 C29 122.6(7) . . ?
C16 C15 C12 118.4(7) . . ?
C29 C15 C12 118.9(7) . . ?
C15 C16 N12 125.7(7) . . ?
C15 C16 C17 123.4(8) . . ?
N12 C16 C17 110.8(7) . . ?
C18 C17 C16 107.1(8) . . ?
C18 C17 H17 126.5 . . ?
C16 C17 H17 126.5 . . ?
C17 C18 C19 108.3(8) . . ?
C17 C18 H18 125.9 . . ?
C19 C18 H18 125.9 . . ?
C25 C19 N12 126.2(7) . . ?
C25 C19 C18 124.0(8) . . ?
N12 C19 C18 109.8(7) . . ?
C112 C111 C116 119.6(9) . . ?
C112 C111 P1 118.0(8) . . ?
C116 C111 P1 122.3(8) . . ?
C113 C112 C111 116.7(11) . . ?
C113 C112 H112 121.6 . . ?
C111 C112 H112 121.6 . . ?
C114 C113 C112 122.4(11) . . ?
C114 C113 H113 118.8 . . ?
C112 C113 H113 118.8 . . ?
C115 C114 C113 120.7(11) . . ?
C115 C114 H114 119.7 . . ?
C113 C114 H114 119.7 . . ?
C114 C115 C116 121.1(12) . . ?
C114 C115 H115 119.4 . . ?
C116 C115 H115 119.4 . . ?
C115 C116 C111 119.4(11) . . ?
C115 C116 H116 120.3 . . ?
C111 C116 H116 120.3 . . ?
C126 C121 C122 117.7(9) . . ?
C126 C121 P1 124.2(7) . . ?
C122 C121 P1 118.2(8) . . ?
C123 C122 C121 119.9(10) . . ?
C123 C122 H122 120.1 . . ?
C121 C122 H122 120.1 . . ?
C124 C123 C122 121.1(10) . . ?
C124 C123 H123 119.4 . . ?
C122 C123 H123 119.4 . . ?
C123 C124 C125 119.9(10) . . ?
C123 C124 H124 120.0 . . ?
C125 C124 H124 120.0 . . ?
C124 C125 C126 121.0(10) . . ?
C124 C125 H125 119.5 . . ?
C126 C125 H125 119.5 . . ?
C125 C126 C121 120.3(9) . . ?
C125 C126 H126 119.9 . . ?
C121 C126 H126 119.9 . . ?
C132 C131 P1 119.3(7) . . ?
C132 C131 H13A 107.5 . . ?
P1 C131 H13A 107.5 . . ?
C132 C131 H13B 107.5 . . ?
P1 C131 H13B 107.5 . . ?
H13A C131 H13B 107.0 . . ?
C131 C132 C232 117.0(8) . . ?
C131 C132 H13C 108.0 . . ?
C232 C132 H13C 108.0 . . ?
C131 C132 H13D 108.0 . . ?
C232 C132 H13D 108.0 . . ?
H13C C132 H13D 107.3 . . ?
C212 C211 C216 118.8(10) . . ?
C212 C211 P2 118.6(7) . . ?
C216 C211 P2 122.1(8) . . ?
C213 C212 C211 119.5(9) . . ?
C213 C212 H212 120.2 . . ?
C211 C212 H212 120.2 . . ?
C214 C213 C212 122.4(11) . . ?
C214 C213 H213 118.8 . . ?
C212 C213 H213 118.8 . . ?
C213 C214 C215 118.9(11) . . ?
C213 C214 H214 120.5 . . ?
C215 C214 H214 120.5 . . ?
C214 C215 C216 120.0(11) . . ?
C214 C215 H215 120.0 . . ?
C216 C215 H215 120.0 . . ?
C215 C216 C211 120.3(11) . . ?
C215 C216 H216 119.8 . . ?
C211 C216 H216 119.8 . . ?
C222 C221 C226 119.1(8) . . ?
C222 C221 P2 121.8(7) . . ?
C226 C221 P2 119.0(7) . . ?
C221 C222 C223 120.2(9) . . ?
C221 C222 H222 119.9 . . ?
C223 C222 H222 119.9 . . ?
C224 C223 C222 120.4(9) . . ?
C224 C223 H223 119.8 . . ?
C222 C223 H223 119.8 . . ?
C225 C224 C223 119.4(9) . . ?
C225 C224 H224 120.3 . . ?
C223 C224 H224 120.3 . . ?
C224 C225 C226 120.4(9) . . ?
C224 C225 H225 119.8 . . ?
C226 C225 H225 119.8 . . ?
C221 C226 C225 120.4(9) . . ?
C221 C226 H226 119.8 . . ?
C225 C226 H226 119.8 . . ?
C232 C231 P2 116.0(6) . . ?
C232 C231 H23A 108.3 . . ?
P2 C231 H23A 108.3 . . ?
C232 C231 H23B 108.3 . . ?
P2 C231 H23B 108.3 . . ?
H23A C231 H23B 107.4 . . ?
C231 C232 C132 114.8(9) . . ?
C231 C232 H23C 108.6 . . ?
C132 C232 H23C 108.6 . . ?
C231 C232 H23D 108.6 . . ?
C132 C232 H23D 108.6 . . ?
H23C C232 H23D 107.5 . . ?
N21 Ru2 P4 175.3(2) . . ?
N21 Ru2 Cl21 87.7(2) . . ?
P4 Ru2 Cl21 89.47(10) . . ?
N21 Ru2 Cl23 87.4(2) . . ?
P4 Ru2 Cl23 95.56(10) . . ?
Cl21 Ru2 Cl23 174.47(9) . . ?
N21 Ru2 Cl22 84.34(19) . . ?
P4 Ru2 Cl22 92.15(9) . . ?
Cl21 Ru2 Cl22 93.68(10) . . ?
Cl23 Ru2 Cl22 88.44(11) . . ?
N21 Ru2 P3 92.04(19) . . ?
P4 Ru2 P3 91.69(9) . . ?
Cl21 Ru2 P3 90.62(9) . . ?
Cl23 Ru2 P3 86.94(10) . . ?
Cl22 Ru2 P3 174.25(9) . . ?
C311 P3 C331 102.7(5) . . ?
C311 P3 C321 98.3(4) . . ?
C331 P3 C321 102.4(5) . . ?
C311 P3 Ru2 111.6(3) . . ?
C331 P3 Ru2 115.0(3) . . ?
C321 P3 Ru2 123.7(4) . . ?
C421 P4 C411 97.1(5) . . ?
C421 P4 C431 102.3(5) . . ?
C411 P4 C431 102.1(4) . . ?
C421 P4 Ru2 116.3(3) . . ?
C411 P4 Ru2 118.6(4) . . ?
C431 P4 Ru2 117.3(3) . . ?
C24 N21 C20 117.0(8) . . ?
C24 N21 Ru2 120.8(6) . . ?
C20 N21 Ru2 122.1(6) . . ?
C29 N22 C26 104.5(6) . . ?
C29 N22 Ni 128.2(5) . . ?
C26 N22 Ni 127.3(5) . . ?
N21 C20 C21 121.4(9) . . ?
N21 C20 H20 119.3 . . ?
C21 C20 H20 119.3 . . ?
C22 C21 C20 121.3(9) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C21 C22 C23 117.1(8) . . ?
C21 C22 C25 123.1(8) . . ?
C23 C22 C25 119.8(9) . . ?
C24 C23 C22 118.5(9) . . ?
C24 C23 H23 120.7 . . ?
C22 C23 H23 120.7 . . ?
N21 C24 C23 124.8(9) . . ?
N21 C24 H24 117.6 . . ?
C23 C24 H24 117.6 . . ?
C19 C25 C26 121.9(8) . 2_655 ?
C19 C25 C22 120.1(7) . . ?
C26 C25 C22 118.1(7) 2_655 . ?
C25 C26 N22 126.6(7) 2_655 . ?
C25 C26 C27 123.3(8) 2_655 . ?
N22 C26 C27 110.1(7) . . ?
C28 C27 C26 107.7(8) . . ?
C28 C27 H27 126.1 . . ?
C26 C27 H27 126.1 . . ?
C27 C28 C29 106.5(7) . . ?
C27 C28 H28 126.8 . . ?
C29 C28 H28 126.8 . . ?
N22 C29 C15 125.4(7) . . ?
N22 C29 C28 111.2(7) . . ?
C15 C29 C28 123.4(7) . . ?
C316 C311 C312 119.0(9) . . ?
C316 C311 P3 119.0(8) . . ?
C312 C311 P3 122.0(8) . . ?
C313 C312 C311 121.6(10) . . ?
C313 C312 H312 119.2 . . ?
C311 C312 H312 119.2 . . ?
C312 C313 C314 119.9(11) . . ?
C312 C313 H313 120.1 . . ?
C314 C313 H313 120.1 . . ?
C313 C314 C315 120.5(9) . . ?
C313 C314 H314 119.7 . . ?
C315 C314 H314 119.7 . . ?
C316 C315 C314 118.0(10) . . ?
C316 C315 H315 121.0 . . ?
C314 C315 H315 121.0 . . ?
C311 C316 C315 121.1(10) . . ?
C311 C316 H316 119.5 . . ?
C315 C316 H316 119.5 . . ?
C322 C321 C326 121.8(10) . . ?
C322 C321 P3 116.6(9) . . ?
C326 C321 P3 121.5(8) . . ?
C321 C322 C323 120.6(12) . . ?
C321 C322 H322 119.7 . . ?
C323 C322 H322 119.7 . . ?
C324 C323 C322 118.3(12) . . ?
C324 C323 H323 120.8 . . ?
C322 C323 H323 120.8 . . ?
C323 C324 C325 123.7(12) . . ?
C323 C324 H324 118.1 . . ?
C325 C324 H324 118.1 . . ?
C324 C325 C326 117.7(12) . . ?
C324 C325 H325 121.2 . . ?
C326 C325 H325 121.2 . . ?
C321 C326 C325 117.6(11) . . ?
C321 C326 H326 121.2 . . ?
C325 C326 H326 121.2 . . ?
C332 C331 P3 118.7(7) . . ?
C332 C331 H33A 107.6 . . ?
P3 C331 H33A 107.6 . . ?
C332 C331 H33B 107.6 . . ?
P3 C331 H33B 107.6 . . ?
H33A C331 H33B 107.1 . . ?
C432 C332 C331 115.0(7) . . ?
C432 C332 H33C 108.5 . . ?
C331 C332 H33C 108.5 . . ?
C432 C332 H33D 108.5 . . ?
C331 C332 H33D 108.5 . . ?
H33C C332 H33D 107.5 . . ?
C412 C411 C416 118.5(10) . . ?
C412 C411 P4 123.8(8) . . ?
C416 C411 P4 117.6(9) . . ?
C411 C412 C413 122.2(11) . . ?
C411 C412 H412 118.9 . . ?
C413 C412 H412 118.9 . . ?
C412 C413 C414 116.3(12) . . ?
C412 C413 H413 121.8 . . ?
C414 C413 H413 121.8 . . ?
C415 C414 C413 121.6(11) . . ?
C415 C414 H414 119.2 . . ?
C413 C414 H414 119.2 . . ?
C414 C415 C416 120.3(12) . . ?
C414 C415 H415 119.9 . . ?
C416 C415 H415 119.9 . . ?
C415 C416 C411 121.1(12) . . ?
C415 C416 H416 119.5 . . ?
C411 C416 H416 119.5 . . ?
C426 C421 C422 119.4(12) . . ?
C426 C421 P4 117.1(10) . . ?
C422 C421 P4 123.3(10) . . ?
C423 C422 C421 119.8(14) . . ?
C423 C422 H422 120.1 . . ?
C421 C422 H422 120.1 . . ?
C422 C423 C424 118.6(17) . . ?
C422 C423 H423 120.7 . . ?
C424 C423 H423 120.7 . . ?
C425 C424 C423 122.3(18) . . ?
C425 C424 H424 118.9 . . ?
C423 C424 H424 118.9 . . ?
C424 C425 C426 116.9(17) . . ?
C424 C425 H425 121.5 . . ?
C426 C425 H425 121.5 . . ?
C421 C426 C425 122.9(15) . . ?
C421 C426 H426 118.6 . . ?
C425 C426 H426 118.6 . . ?
C432 C431 P4 117.8(7) . . ?
C432 C431 H43A 107.9 . . ?
P4 C431 H43A 107.9 . . ?
C432 C431 H43B 107.9 . . ?
P4 C431 H43B 107.9 . . ?
H43A C431 H43B 107.2 . . ?
C332 C432 C431 113.6(8) . . ?
C332 C432 H43C 108.9 . . ?
C431 C432 H43C 108.9 . . ?
C332 C432 H43D 108.9 . . ?
C431 C432 H43D 108.9 . . ?
H43C C432 H43D 107.7 . . ?
Cl1S C1S Cl2S 116.6(11) . . ?
Cl1S C1S H11S 108.5 . . ?
Cl2S C1S H11S 108.7 . . ?
Cl1S C1S H12S 107.5 . . ?
Cl2S C1S H12S 107.7 . . ?
H11S C1S H12S 107.4 . . ?
H11W O1W H12W 107.7 . . ?
C2S O2S H2S 105.4 . . ?
O2S C2S H21S 113.7 . . ?
O2S C2S H22S 105.2 . . ?
H21S C2S H22S 109.5 . . ?
O2S C2S H23S 109.3 . . ?
H21S C2S H23S 109.5 . . ?
H22S C2S H23S 109.5 . . ?
C3S O3S H3S 110.6 . . ?
O3S C3S H31S 107.6 . . ?
O3S C3S H32S 109.6 . . ?
H31S C3S H32S 109.5 . . ?
O3S C3S H33S 111.3 . . ?
H31S C3S H33S 109.5 . . ?
H32S C3S H33S 109.5 . . ?
C4S O4S H33S 166.8 . . ?
C4S O4S H4S 111.9 . . ?
H33S O4S H4S 63.1 . . ?
O4S C4S H41S 111.0 . . ?
O4S C4S H42S 110.9 . . ?
H41S C4S H42S 109.5 . . ?
O4S C4S H43S 106.4 . . ?
H41S C4S H43S 109.5 . . ?
H42S C4S H43S 109.5 . . ?
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
Ni N22 1.955(6) . ?
Ni N22 1.955(6) 2_655 ?
Ni N12 1.955(7) . ?
Ni N12 1.955(7) 2_655 ?
Ru1 N11 2.244(7) . ?
Ru1 P2 2.332(2) . ?
Ru1 Cl11 2.335(3) . ?
Ru1 Cl13 2.336(3) . ?
Ru1 Cl12 2.383(2) . ?
Ru1 P1 2.389(2) . ?
P1 C121 1.815(10) . ?
P1 C111 1.821(10) . ?
P1 C131 1.839(10) . ?
P2 C231 1.827(9) . ?
P2 C211 1.830(10) . ?
P2 C221 1.855(9) . ?
N11 C14 1.329(11) . ?
N11 C10 1.335(11) . ?
N12 C16 1.389(10) . ?
N12 C19 1.396(10) . ?
C10 C11 1.394(12) . ?
C10 H10 0.9500 . ?
C11 C12 1.369(12) . ?
C11 H11 0.9500 . ?
C12 C13 1.364(12) . ?
C12 C15 1.482(11) . ?
C13 C14 1.397(11) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.373(11) . ?
C15 C29 1.399(11) . ?
C16 C17 1.426(12) . ?
C17 C18 1.328(12) . ?
C17 H17 0.9500 . ?
C18 C19 1.428(11) . ?
C18 H18 0.9500 . ?
C19 C25 1.365(11) . ?
C111 C112 1.423(14) . ?
C111 C116 1.431(14) . ?
C112 C113 1.416(13) . ?
C112 H112 0.9500 . ?
C113 C114 1.364(15) . ?
C113 H113 0.9500 . ?
C114 C115 1.356(16) . ?
C114 H114 0.9500 . ?
C115 C116 1.385(14) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C121 C126 1.399(13) . ?
C121 C122 1.423(13) . ?
C122 C123 1.384(13) . ?
C122 H122 0.9500 . ?
C123 C124 1.359(14) . ?
C123 H123 0.9500 . ?
C124 C125 1.369(12) . ?
C124 H124 0.9500 . ?
C125 C126 1.384(12) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
C131 C132 1.548(12) . ?
C131 H13A 0.9900 . ?
C131 H13B 0.9900 . ?
C132 C232 1.550(12) . ?
C132 H13C 0.9900 . ?
C132 H13D 0.9900 . ?
C211 C212 1.387(13) . ?
C211 C216 1.401(13) . ?
C212 C213 1.378(13) . ?
C212 H212 0.9500 . ?
C213 C214 1.365(14) . ?
C213 H213 0.9500 . ?
C214 C215 1.383(16) . ?
C214 H214 0.9500 . ?
C215 C216 1.396(15) . ?
C215 H215 0.9500 . ?
C216 H216 0.9500 . ?
C221 C222 1.359(12) . ?
C221 C226 1.384(12) . ?
C222 C223 1.403(12) . ?
C222 H222 0.9500 . ?
C223 C224 1.371(12) . ?
C223 H223 0.9500 . ?
C224 C225 1.359(13) . ?
C224 H224 0.9500 . ?
C225 C226 1.393(12) . ?
C225 H225 0.9500 . ?
C226 H226 0.9500 . ?
C231 C232 1.521(13) . ?
C231 H23A 0.9900 . ?
C231 H23B 0.9900 . ?
C232 H23C 0.9900 . ?
C232 H23D 0.9900 . ?
Ru2 N21 2.217(7) . ?
Ru2 P4 2.336(3) . ?
Ru2 Cl21 2.339(3) . ?
Ru2 Cl23 2.339(3) . ?
Ru2 Cl22 2.387(2) . ?
Ru2 P3 2.390(2) . ?
P3 C311 1.829(9) . ?
P3 C331 1.836(10) . ?
P3 C321 1.838(11) . ?
P4 C421 1.798(12) . ?
P4 C411 1.823(11) . ?
P4 C431 1.823(9) . ?
N21 C24 1.333(12) . ?
N21 C20 1.344(11) . ?
N22 C29 1.376(10) . ?
N22 C26 1.393(10) . ?
C20 C21 1.390(12) . ?
C20 H20 0.9500 . ?
C21 C22 1.373(13) . ?
C21 H21 0.9500 . ?
C22 C23 1.391(12) . ?
C22 C25 1.507(12) . ?
C23 C24 1.376(12) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.392(11) 2_655 ?
C26 C25 1.392(11) 2_655 ?
C26 C27 1.425(11) . ?
C27 C28 1.351(12) . ?
C27 H27 0.9500 . ?
C28 C29 1.430(11) . ?
C28 H28 0.9500 . ?
C311 C316 1.387(13) . ?
C311 C312 1.390(13) . ?
C312 C313 1.361(12) . ?
C312 H312 0.9500 . ?
C313 C314 1.376(14) . ?
C313 H313 0.9500 . ?
C314 C315 1.424(14) . ?
C314 H314 0.9500 . ?
C315 C316 1.390(12) . ?
C315 H315 0.9500 . ?
C316 H316 0.9500 . ?
C321 C322 1.382(14) . ?
C321 C326 1.393(15) . ?
C322 C323 1.413(16) . ?
C322 H322 0.9500 . ?
C323 C324 1.365(17) . ?
C323 H323 0.9500 . ?
C324 C325 1.384(16) . ?
C324 H324 0.9500 . ?
C325 C326 1.479(15) . ?
C325 H325 0.9500 . ?
C326 H326 0.9500 . ?
C331 C332 1.555(12) . ?
C331 H33A 0.9900 . ?
C331 H33B 0.9900 . ?
C332 C432 1.521(12) . ?
C332 H33C 0.9900 . ?
C332 H33D 0.9900 . ?
C411 C412 1.364(15) . ?
C411 C416 1.412(13) . ?
C412 C413 1.424(14) . ?
C412 H412 0.9500 . ?
C413 C414 1.435(17) . ?
C413 H413 0.9500 . ?
C414 C415 1.348(17) . ?
C414 H414 0.9500 . ?
C415 C416 1.380(15) . ?
C415 H415 0.9500 . ?
C416 H416 0.9500 . ?
C421 C426 1.382(15) . ?
C421 C422 1.416(17) . ?
C422 C423 1.396(18) . ?
C422 H422 0.9500 . ?
C423 C424 1.44(2) . ?
C423 H423 0.9500 . ?
C424 C425 1.38(2) . ?
C424 H424 0.9500 . ?
C425 C426 1.409(18) . ?
C425 H425 0.9500 . ?
C426 H426 0.9500 . ?
C431 C432 1.536(13) . ?
C431 H43A 0.9900 . ?
C431 H43B 0.9900 . ?
C432 H43C 0.9900 . ?
C432 H43D 0.9900 . ?
Cl1S C1S 1.658(18) . ?
Cl2S C1S 1.720(17) . ?
C1S H11S 0.9900 . ?
C1S H12S 0.9900 . ?
O1W H11W 0.9500 . ?
O1W H12W 0.9500 . ?
O2S C2S 1.39(4) . ?
O2S H2S 0.8400 . ?
C2S H21S 0.9800 . ?
C2S H22S 0.9800 . ?
C2S H23S 0.9800 . ?
O3S C3S 1.36(3) . ?
O3S H3S 0.8400 . ?
C3S H31S 0.9800 . ?
C3S H32S 0.9800 . ?
C3S H33S 0.9800 . ?
O4S C4S 1.455(19) . ?
O4S H33S 0.4066 . ?
O4S H4S 0.8200 . ?
C4S H41S 0.9600 . ?
C4S H42S 0.9600 . ?
C4S H43S 0.9600 . ?
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
_geom_torsion_publ_flag
N11 Ru1 P1 C121 125.4(4) . . . . ?
P2 Ru1 P1 C121 -54.2(4) . . . . ?
Cl11 Ru1 P1 C121 39.8(4) . . . . ?
Cl13 Ru1 P1 C121 -148.7(4) . . . . ?
Cl12 Ru1 P1 C121 86(5) . . . . ?
N11 Ru1 P1 C111 7.1(5) . . . . ?
P2 Ru1 P1 C111 -172.5(4) . . . . ?
Cl11 Ru1 P1 C111 -78.5(4) . . . . ?
Cl13 Ru1 P1 C111 93.0(4) . . . . ?
Cl12 Ru1 P1 C111 -32(5) . . . . ?
N11 Ru1 P1 C131 -109.8(4) . . . . ?
P2 Ru1 P1 C131 70.6(3) . . . . ?
Cl11 Ru1 P1 C131 164.6(3) . . . . ?
Cl13 Ru1 P1 C131 -23.8(3) . . . . ?
Cl12 Ru1 P1 C131 -149(5) . . . . ?
N11 Ru1 P2 C231 162.4(19) . . . . ?
Cl11 Ru1 P2 C231 -108.4(4) . . . . ?
Cl13 Ru1 P2 C231 65.8(4) . . . . ?
Cl12 Ru1 P2 C231 159.6(4) . . . . ?
P1 Ru1 P2 C231 -21.1(4) . . . . ?
N11 Ru1 P2 C211 -75.3(19) . . . . ?
Cl11 Ru1 P2 C211 13.9(3) . . . . ?
Cl13 Ru1 P2 C211 -171.9(3) . . . . ?
Cl12 Ru1 P2 C211 -78.1(3) . . . . ?
P1 Ru1 P2 C211 101.2(3) . . . . ?
N11 Ru1 P2 C221 42(2) . . . . ?
Cl11 Ru1 P2 C221 130.8(4) . . . . ?
Cl13 Ru1 P2 C221 -55.1(4) . . . . ?
Cl12 Ru1 P2 C221 38.8(4) . . . . ?
P1 Ru1 P2 C221 -141.9(4) . . . . ?
P2 Ru1 N11 C14 -125.8(18) . . . . ?
Cl11 Ru1 N11 C14 144.5(6) . . . . ?
Cl13 Ru1 N11 C14 -28.7(6) . . . . ?
Cl12 Ru1 N11 C14 -123.1(6) . . . . ?
P1 Ru1 N11 C14 57.7(6) . . . . ?
P2 Ru1 N11 C10 51(2) . . . . ?
Cl11 Ru1 N11 C10 -39.0(6) . . . . ?
Cl13 Ru1 N11 C10 147.8(6) . . . . ?
Cl12 Ru1 N11 C10 53.5(6) . . . . ?
P1 Ru1 N11 C10 -125.8(6) . . . . ?
N22 Ni N12 C16 177.1(8) 2_655 . . . ?
N22 Ni N12 C16 -2.9(8) . . . . ?
N12 Ni N12 C16 -35(100) 2_655 . . . ?
N22 Ni N12 C19 0.0(8) 2_655 . . . ?
N22 Ni N12 C19 -180.0(8) . . . . ?
N12 Ni N12 C19 148(100) 2_655 . . . ?
C14 N11 C10 C11 -2.3(12) . . . . ?
Ru1 N11 C10 C11 -179.0(6) . . . . ?
N11 C10 C11 C12 -0.7(13) . . . . ?
C10 C11 C12 C13 2.4(13) . . . . ?
C10 C11 C12 C15 -176.9(7) . . . . ?
C11 C12 C13 C14 -1.3(12) . . . . ?
C15 C12 C13 C14 178.0(8) . . . . ?
C10 N11 C14 C13 3.5(12) . . . . ?
Ru1 N11 C14 C13 180.0(6) . . . . ?
C12 C13 C14 N11 -1.7(13) . . . . ?
C13 C12 C15 C16 -93.3(12) . . . . ?
C11 C12 C15 C16 86.0(11) . . . . ?
C13 C12 C15 C29 84.7(11) . . . . ?
C11 C12 C15 C29 -96.0(11) . . . . ?
C29 C15 C16 N12 0.6(16) . . . . ?
C12 C15 C16 N12 178.5(9) . . . . ?
C29 C15 C16 C17 -179.4(10) . . . . ?
C12 C15 C16 C17 -1.5(15) . . . . ?
C19 N12 C16 C15 -179.2(10) . . . . ?
Ni N12 C16 C15 3.2(15) . . . . ?
C19 N12 C16 C17 0.8(11) . . . . ?
Ni N12 C16 C17 -176.8(7) . . . . ?
C15 C16 C17 C18 178.2(10) . . . . ?
N12 C16 C17 C18 -1.8(13) . . . . ?
C16 C17 C18 C19 2.0(13) . . . . ?
C16 N12 C19 C25 -178.3(10) . . . . ?
Ni N12 C19 C25 -0.7(14) . . . . ?
C16 N12 C19 C18 0.4(11) . . . . ?
Ni N12 C19 C18 178.1(7) . . . . ?
C17 C18 C19 C25 177.2(10) . . . . ?
C17 C18 C19 N12 -1.6(12) . . . . ?
C121 P1 C111 C112 -52.3(8) . . . . ?
C131 P1 C111 C112 -157.1(7) . . . . ?
Ru1 P1 C111 C112 78.8(7) . . . . ?
C121 P1 C111 C116 131.2(8) . . . . ?
C131 P1 C111 C116 26.4(8) . . . . ?
Ru1 P1 C111 C116 -97.7(7) . . . . ?
C116 C111 C112 C113 -1.4(13) . . . . ?
P1 C111 C112 C113 -177.9(6) . . . . ?
C111 C112 C113 C114 1.2(14) . . . . ?
C112 C113 C114 C115 -1.2(16) . . . . ?
C113 C114 C115 C116 1.4(17) . . . . ?
C114 C115 C116 C111 -1.6(16) . . . . ?
C112 C111 C116 C115 1.6(14) . . . . ?
P1 C111 C116 C115 178.1(7) . . . . ?
C111 P1 C121 C126 124.3(8) . . . . ?
C131 P1 C121 C126 -129.9(8) . . . . ?
Ru1 P1 C121 C126 0.8(10) . . . . ?
C111 P1 C121 C122 -56.7(9) . . . . ?
C131 P1 C121 C122 49.1(8) . . . . ?
Ru1 P1 C121 C122 179.9(6) . . . . ?
C126 C121 C122 C123 -0.6(14) . . . . ?
P1 C121 C122 C123 -179.7(8) . . . . ?
C121 C122 C123 C124 -0.7(16) . . . . ?
C122 C123 C124 C125 2.3(16) . . . . ?
C123 C124 C125 C126 -2.7(15) . . . . ?
C124 C125 C126 C121 1.3(14) . . . . ?
C122 C121 C126 C125 0.3(14) . . . . ?
P1 C121 C126 C125 179.4(7) . . . . ?
C121 P1 C131 C132 56.8(8) . . . . ?
C111 P1 C131 C132 160.3(7) . . . . ?
Ru1 P1 C131 C132 -78.4(8) . . . . ?
P1 C131 C132 C232 57.9(12) . . . . ?
C231 P2 C211 C212 -171.2(7) . . . . ?
C221 P2 C211 C212 -67.0(8) . . . . ?
Ru1 P2 C211 C212 58.8(8) . . . . ?
C231 P2 C211 C216 0.6(8) . . . . ?
C221 P2 C211 C216 104.8(8) . . . . ?
Ru1 P2 C211 C216 -129.4(7) . . . . ?
C216 C211 C212 C213 0.1(13) . . . . ?
P2 C211 C212 C213 172.1(7) . . . . ?
C211 C212 C213 C214 0.1(15) . . . . ?
C212 C213 C214 C215 0.0(17) . . . . ?
C213 C214 C215 C216 -0.3(18) . . . . ?
C214 C215 C216 C211 0.5(17) . . . . ?
C212 C211 C216 C215 -0.4(14) . . . . ?
P2 C211 C216 C215 -172.1(8) . . . . ?
C231 P2 C221 C222 -94.6(8) . . . . ?
C211 P2 C221 C222 159.7(8) . . . . ?
Ru1 P2 C221 C222 34.8(9) . . . . ?
C231 P2 C221 C226 80.8(8) . . . . ?
C211 P2 C221 C226 -24.9(8) . . . . ?
Ru1 P2 C221 C226 -149.8(6) . . . . ?
C226 C221 C222 C223 1.0(14) . . . . ?
P2 C221 C222 C223 176.4(7) . . . . ?
C221 C222 C223 C224 1.8(14) . . . . ?
C222 C223 C224 C225 -2.4(15) . . . . ?
C223 C224 C225 C226 0.3(15) . . . . ?
C222 C221 C226 C225 -3.1(14) . . . . ?
P2 C221 C226 C225 -178.7(7) . . . . ?
C224 C225 C226 C221 2.5(14) . . . . ?
C211 P2 C231 C232 -179.9(7) . . . . ?
C221 P2 C231 C232 76.7(7) . . . . ?
Ru1 P2 C231 C232 -51.7(8) . . . . ?
P2 C231 C232 C132 107.4(8) . . . . ?
C131 C132 C232 C231 -81.0(11) . . . . ?
N21 Ru2 P3 C311 9.9(5) . . . . ?
P4 Ru2 P3 C311 -172.9(4) . . . . ?
Cl21 Ru2 P3 C311 97.6(4) . . . . ?
Cl23 Ru2 P3 C311 -77.5(4) . . . . ?
Cl22 Ru2 P3 C311 -40.9(12) . . . . ?
N21 Ru2 P3 C331 -106.6(4) . . . . ?
P4 Ru2 P3 C331 70.6(4) . . . . ?
Cl21 Ru2 P3 C331 -18.9(4) . . . . ?
Cl23 Ru2 P3 C331 166.0(4) . . . . ?
Cl22 Ru2 P3 C331 -157.4(10) . . . . ?
N21 Ru2 P3 C321 126.7(4) . . . . ?
P4 Ru2 P3 C321 -56.1(4) . . . . ?
Cl21 Ru2 P3 C321 -145.6(4) . . . . ?
Cl23 Ru2 P3 C321 39.3(4) . . . . ?
Cl22 Ru2 P3 C321 75.9(11) . . . . ?
N21 Ru2 P4 C421 -115(3) . . . . ?
Cl21 Ru2 P4 C421 -167.3(5) . . . . ?
Cl23 Ru2 P4 C421 15.0(5) . . . . ?
Cl22 Ru2 P4 C421 -73.6(5) . . . . ?
P3 Ru2 P4 C421 102.1(5) . . . . ?
N21 Ru2 P4 C411 0(3) . . . . ?
Cl21 Ru2 P4 C411 -52.0(4) . . . . ?
Cl23 Ru2 P4 C411 130.3(4) . . . . ?
Cl22 Ru2 P4 C411 41.6(4) . . . . ?
P3 Ru2 P4 C411 -142.6(4) . . . . ?
N21 Ru2 P4 C431 124(3) . . . . ?
Cl21 Ru2 P4 C431 71.3(4) . . . . ?
Cl23 Ru2 P4 C431 -106.4(4) . . . . ?
Cl22 Ru2 P4 C431 165.0(4) . . . . ?
P3 Ru2 P4 C431 -19.3(4) . . . . ?
P4 Ru2 N21 C24 -81(3) . . . . ?
Cl21 Ru2 N21 C24 -28.5(6) . . . . ?
Cl23 Ru2 N21 C24 148.9(7) . . . . ?
Cl22 Ru2 N21 C24 -122.4(7) . . . . ?
P3 Ru2 N21 C24 62.1(7) . . . . ?
P4 Ru2 N21 C20 94(3) . . . . ?
Cl21 Ru2 N21 C20 146.5(7) . . . . ?
Cl23 Ru2 N21 C20 -36.2(7) . . . . ?
Cl22 Ru2 N21 C20 52.5(7) . . . . ?
P3 Ru2 N21 C20 -123.0(7) . . . . ?
N22 Ni N22 C29 -158(100) 2_655 . . . ?
N12 Ni N22 C29 -0.2(8) . . . . ?
N12 Ni N22 C29 179.8(8) 2_655 . . . ?
N22 Ni N22 C26 23(100) 2_655 . . . ?
N12 Ni N22 C26 -179.6(8) . . . . ?
N12 Ni N22 C26 0.4(8) 2_655 . . . ?
C24 N21 C20 C21 1.1(13) . . . . ?
Ru2 N21 C20 C21 -174.0(7) . . . . ?
N21 C20 C21 C22 -0.8(14) . . . . ?
C20 C21 C22 C23 0.4(13) . . . . ?
C20 C21 C22 C25 179.0(8) . . . . ?
C21 C22 C23 C24 -0.2(13) . . . . ?
C25 C22 C23 C24 -178.9(8) . . . . ?
C20 N21 C24 C23 -1.0(13) . . . . ?
Ru2 N21 C24 C23 174.2(7) . . . . ?
C22 C23 C24 N21 0.6(14) . . . . ?
N12 C19 C25 C26 1.8(16) . . . 2_655 ?
C18 C19 C25 C26 -176.9(9) . . . 2_655 ?
N12 C19 C25 C22 -177.3(9) . . . . ?
C18 C19 C25 C22 4.0(15) . . . . ?
C21 C22 C25 C19 -68.8(13) . . . . ?
C23 C22 C25 C19 109.8(10) . . . . ?
C21 C22 C25 C26 112.1(10) . . . 2_655 ?
C23 C22 C25 C26 -69.4(12) . . . 2_655 ?
C29 N22 C26 C25 179.0(9) . . . 2_655 ?
Ni N22 C26 C25 -1.5(14) . . . 2_655 ?
C29 N22 C26 C27 -0.9(10) . . . . ?
Ni N22 C26 C27 178.6(6) . . . . ?
C25 C26 C27 C28 -179.1(9) 2_655 . . . ?
N22 C26 C27 C28 0.8(12) . . . . ?
C26 C27 C28 C29 -0.3(12) . . . . ?
C26 N22 C29 C15 -177.0(9) . . . . ?
Ni N22 C29 C15 3.5(14) . . . . ?
C26 N22 C29 C28 0.8(10) . . . . ?
Ni N22 C29 C28 -178.7(7) . . . . ?
C16 C15 C29 N22 -4.0(15) . . . . ?
C12 C15 C29 N22 178.1(9) . . . . ?
C16 C15 C29 C28 178.4(10) . . . . ?
C12 C15 C29 C28 0.6(14) . . . . ?
C27 C28 C29 N22 -0.3(12) . . . . ?
C27 C28 C29 C15 177.5(9) . . . . ?
C331 P3 C311 C316 -163.8(7) . . . . ?
C321 P3 C311 C316 -58.9(8) . . . . ?
Ru2 P3 C311 C316 72.4(7) . . . . ?
C331 P3 C311 C312 16.6(9) . . . . ?
C321 P3 C311 C312 121.5(8) . . . . ?
Ru2 P3 C311 C312 -107.1(7) . . . . ?
C316 C311 C312 C313 1.6(14) . . . . ?
P3 C311 C312 C313 -178.8(7) . . . . ?
C311 C312 C313 C314 0.6(14) . . . . ?
C312 C313 C314 C315 -2.5(14) . . . . ?
C313 C314 C315 C316 2.1(14) . . . . ?
C312 C311 C316 C315 -1.9(13) . . . . ?
P3 C311 C316 C315 178.5(7) . . . . ?
C314 C315 C316 C311 0.1(13) . . . . ?
C311 P3 C321 C322 -54.3(9) . . . . ?
C331 P3 C321 C322 50.8(8) . . . . ?
Ru2 P3 C321 C322 -177.3(6) . . . . ?
C311 P3 C321 C326 122.5(8) . . . . ?
C331 P3 C321 C326 -132.4(8) . . . . ?
Ru2 P3 C321 C326 -0.5(9) . . . . ?
C326 C321 C322 C323 2.2(16) . . . . ?
P3 C321 C322 C323 179.0(8) . . . . ?
C321 C322 C323 C324 -5.1(17) . . . . ?
C322 C323 C324 C325 7.0(18) . . . . ?
C323 C324 C325 C326 -5.6(17) . . . . ?
C322 C321 C326 C325 -0.8(14) . . . . ?
P3 C321 C326 C325 -177.4(7) . . . . ?
C324 C325 C326 C321 2.3(14) . . . . ?
C311 P3 C331 C332 155.8(7) . . . . ?
C321 P3 C331 C332 54.1(8) . . . . ?
Ru2 P3 C331 C332 -82.8(8) . . . . ?
P3 C331 C332 C432 62.7(11) . . . . ?
C421 P4 C411 C412 129.0(10) . . . . ?
C431 P4 C411 C412 -126.8(10) . . . . ?
Ru2 P4 C411 C412 3.8(11) . . . . ?
C421 P4 C411 C416 -47.7(9) . . . . ?
C431 P4 C411 C416 56.5(9) . . . . ?
Ru2 P4 C411 C416 -172.9(7) . . . . ?
C416 C411 C412 C413 0.2(16) . . . . ?
P4 C411 C412 C413 -176.6(8) . . . . ?
C411 C412 C413 C414 0.1(17) . . . . ?
C412 C413 C414 C415 -1.7(18) . . . . ?
C413 C414 C415 C416 3(2) . . . . ?
C414 C415 C416 C411 -2.6(18) . . . . ?
C412 C411 C416 C415 1.0(16) . . . . ?
P4 C411 C416 C415 178.0(9) . . . . ?
C411 P4 C421 C426 -62.5(9) . . . . ?
C431 P4 C421 C426 -166.6(8) . . . . ?
Ru2 P4 C421 C426 64.3(9) . . . . ?
C411 P4 C421 C422 111.5(10) . . . . ?
C431 P4 C421 C422 7.5(11) . . . . ?
Ru2 P4 C421 C422 -121.6(9) . . . . ?
C426 C421 C422 C423 2.9(17) . . . . ?
P4 C421 C422 C423 -171.0(9) . . . . ?
C421 C422 C423 C424 1.2(19) . . . . ?
C422 C423 C424 C425 -5(2) . . . . ?
C423 C424 C425 C426 4(2) . . . . ?
C422 C421 C426 C425 -4.0(18) . . . . ?
P4 C421 C426 C425 170.3(10) . . . . ?
C424 C425 C426 C421 1(2) . . . . ?
C421 P4 C431 C432 177.2(7) . . . . ?
C411 P4 C431 C432 77.1(8) . . . . ?
Ru2 P4 C431 C432 -54.3(8) . . . . ?
C331 C332 C432 C431 -81.2(11) . . . . ?
P4 C431 C432 C332 108.4(8) . . . . ?
