#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/50/7015065.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_7015065
loop_
_publ_author_name
'Eller, Sylvia'
'Trettenbrein, Barbara'
'Fessler, Markus'
'Haringer, Stephan'
'Ruggenthaler, Martin'
'Gutmann, Rene'
'van der Veer, Wytze E.'
'Kopacka, Holger'
'Müller, Thomas'
'Obendorf, Dagmar'
'Brüggeller, Peter'
_publ_section_title
;
 Surprising photochemical reactivity and visible light-driven energy
 transfer in heterodimetallic complexes.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3815
_journal_page_last               3829
_journal_paper_doi               10.1039/c0dt00253d
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety
'C72 H60 Cl2 N4 Ni P4 Ru, 2(F6 P), 2.7(C H2 Cl2), C O, O'
_chemical_formula_sum            'C75.7 H65.4 Cl7.4 F12 N4 Ni O2 P6 Ru'
_chemical_formula_weight         1899.03
_chemical_name_systematic        '[Ru(bpy)2(dppcb)NiCl2](PF6)2'
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.379(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.7459(4)
_cell_length_b                   15.6939(3)
_cell_length_c                   24.8759(3)
_cell_measurement_reflns_used    81262
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     8487.1(2)
_computing_cell_refinement       'Denzo and Scalepack'
_computing_data_collection       'Kappa CCD'
_computing_data_reduction        'Denzo and Scalepack'
_computing_molecular_graphics    'SHELXTL-NT V6.1'
_computing_publication_material  'SHELXTL-NT V6.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measurement_device_type  'Kappa CCD'
_diffrn_measurement_method       'phi- and omega-scans'
_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  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            24545
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.87
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.818
_exptl_absorpt_correction_T_max  0.835
_exptl_absorpt_correction_T_min  0.790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Otwinowski et al, 1997'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3837.6
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.700
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.143(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     977
_refine_ls_number_reflns         16732
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+3.7000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1145
_refine_ls_wR_factor_ref         0.1379
_reflns_number_gt                15419
_reflns_number_total             19492
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00253d.txt
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      'C c'
_cod_original_formula_sum        'C75.70 H65.40 Cl7.40 F12 N4 Ni O2 P6 Ru'
_cod_database_code               7015065
#BEGIN Tags that were not found in dictionaries:
_diffrn_measured_fraction        0.993
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.02815(2) -0.03636(3) 0.25167(2) 0.03016(12) Uani 1 1 d . . .
Ru1 Ru 0.306980(12) 0.174287(18) 0.161351(11) 0.02501(8) Uani 1 1 d . . .
P1 P 0.05614(5) 0.09211(7) 0.23846(4) 0.0276(2) Uani 1 1 d . . .
P2 P 0.09904(5) -0.07810(6) 0.19940(4) 0.0263(2) Uani 1 1 d . . .
P3 P 0.28734(5) 0.03252(6) 0.18161(4) 0.02523(19) Uani 1 1 d . . .
P4 P 0.23967(5) 0.20233(7) 0.23052(4) 0.0263(2) Uani 1 1 d . . .
Cl1 Cl -0.04902(7) 0.01219(10) 0.29791(6) 0.0572(3) Uani 1 1 d . . .
Cl2 Cl -0.00208(6) -0.16771(7) 0.25751(5) 0.0442(3) Uani 1 1 d . . .
C1 C 0.13131(18) 0.0966(2) 0.20485(15) 0.0266(7) Uani 1 1 d . . .
H1A H 0.1307 0.1386 0.1751 0.032 Uiso 1 1 calc R . .
C2 C 0.15563(18) 0.0083(3) 0.18600(15) 0.0268(7) Uani 1 1 d . . .
H2A H 0.1652 0.0100 0.1473 0.032 Uiso 1 1 calc R . .
C3 C 0.21494(18) 0.0216(2) 0.22089(15) 0.0257(7) Uani 1 1 d . . .
H3A H 0.2192 -0.0214 0.2499 0.031 Uiso 1 1 calc R . .
C4 C 0.18954(18) 0.1074(2) 0.24162(15) 0.0267(7) Uani 1 1 d . . .
H4A H 0.1788 0.1028 0.2800 0.032 Uiso 1 1 calc R . .
N1 N 0.39266(16) 0.1589(2) 0.20186(15) 0.0317(7) Uani 1 1 d . . .
N2 N 0.36894(19) 0.1604(2) 0.09704(15) 0.0351(8) Uani 1 1 d . . .
N3 N 0.31960(16) 0.3067(2) 0.14869(14) 0.0295(7) Uani 1 1 d . . .
N4 N 0.23789(16) 0.2026(2) 0.10388(13) 0.0294(7) Uani 1 1 d . . .
C11 C 0.0658(2) 0.1594(3) 0.29691(18) 0.0362(9) Uani 1 1 d . . .
C12 C 0.0645(2) 0.2470(3) 0.2948(2) 0.0455(11) Uani 1 1 d . . .
H12A H 0.0546 0.2749 0.2623 0.055 Uiso 1 1 calc R . .
C13 C 0.0776(3) 0.2936(5) 0.3407(3) 0.072(2) Uani 1 1 d . . .
H13A H 0.0761 0.3535 0.3395 0.087 Uiso 1 1 calc R . .
C14 C 0.0931(4) 0.2526(7) 0.3885(3) 0.091(3) Uani 1 1 d . . .
H14A H 0.1017 0.2846 0.4197 0.109 Uiso 1 1 calc R . .
C15 C 0.0960(4) 0.1647(6) 0.3904(3) 0.083(3) Uani 1 1 d . . .
H15A H 0.1083 0.1372 0.4225 0.100 Uiso 1 1 calc R . .
C16 C 0.0809(3) 0.1175(4) 0.3457(2) 0.0546(13) Uani 1 1 d . . .
H16A H 0.0807 0.0576 0.3475 0.065 Uiso 1 1 calc R . .
C21 C 0.0023(2) 0.1436(3) 0.19163(19) 0.0357(9) Uani 1 1 d . . .
C22 C -0.0494(2) 0.1828(3) 0.2100(2) 0.0462(12) Uani 1 1 d . . .
H22A H -0.0560 0.1867 0.2471 0.055 Uiso 1 1 calc R . .
C23 C -0.0926(3) 0.2173(5) 0.1728(3) 0.0645(17) Uani 1 1 d . . .
H23A H -0.1273 0.2463 0.1852 0.077 Uiso 1 1 calc R . .
C24 C -0.0842(3) 0.2085(5) 0.1190(3) 0.073(2) Uani 1 1 d . . .
H24A H -0.1138 0.2297 0.0943 0.088 Uiso 1 1 calc R . .
C25 C -0.0328(3) 0.1691(5) 0.1010(3) 0.0692(19) Uani 1 1 d . . .
H25A H -0.0267 0.1642 0.0638 0.083 Uiso 1 1 calc R . .
C26 C 0.0106(3) 0.1362(4) 0.1368(2) 0.0505(13) Uani 1 1 d . . .
H26A H 0.0457 0.1087 0.1240 0.061 Uiso 1 1 calc R . .
C31 C 0.0684(2) -0.0951(3) 0.13126(16) 0.0326(8) Uani 1 1 d . . .
C32 C 0.1071(2) -0.1035(4) 0.08802(18) 0.0450(11) Uani 1 1 d . . .
H32A H 0.1499 -0.1058 0.0939 0.054 Uiso 1 1 calc R . .
C33 C 0.0829(3) -0.1083(5) 0.0369(2) 0.0689(19) Uani 1 1 d . . .
H33A H 0.1091 -0.1111 0.0074 0.083 Uiso 1 1 calc R . .
C34 C 0.0196(4) -0.1090(5) 0.0287(2) 0.073(2) Uani 1 1 d . . .
H34A H 0.0030 -0.1145 -0.0064 0.088 Uiso 1 1 calc R . .
C35 C -0.0188(3) -0.1018(6) 0.0709(3) 0.074(2) Uani 1 1 d . . .
H35A H -0.0616 -0.1016 0.0648 0.089 Uiso 1 1 calc R . .
C36 C 0.0051(3) -0.0948(4) 0.1224(2) 0.0523(14) Uani 1 1 d . . .
H36A H -0.0214 -0.0898 0.1516 0.063 Uiso 1 1 calc R . .
C41 C 0.1404(2) -0.1735(3) 0.21930(18) 0.0328(9) Uani 1 1 d . . .
C42 C 0.1448(2) -0.2442(3) 0.1858(2) 0.0395(10) Uani 1 1 d . . .
H42A H 0.1263 -0.2431 0.1513 0.047 Uiso 1 1 calc R . .
C43 C 0.1762(3) -0.3159(4) 0.2031(3) 0.0560(14) Uani 1 1 d . . .
H43A H 0.1784 -0.3638 0.1806 0.067 Uiso 1 1 calc R . .
C44 C 0.2040(4) -0.3170(4) 0.2528(3) 0.0694(19) Uani 1 1 d . . .
H44A H 0.2255 -0.3659 0.2643 0.083 Uiso 1 1 calc R . .
C45 C 0.2010(3) -0.2478(4) 0.2861(3) 0.0657(17) Uani 1 1 d . . .
H45A H 0.2209 -0.2488 0.3201 0.079 Uiso 1 1 calc R . .
C46 C 0.1683(3) -0.1764(3) 0.2694(2) 0.0467(12) Uani 1 1 d . . .
H46A H 0.1652 -0.1294 0.2926 0.056 Uiso 1 1 calc R . .
C51 C 0.2800(2) -0.0511(3) 0.13005(17) 0.0325(8) Uani 1 1 d . . .
C52 C 0.2870(2) -0.0331(3) 0.07604(18) 0.0407(10) Uani 1 1 d . . .
H52A H 0.2943 0.0233 0.0652 0.049 Uiso 1 1 calc R . .
C53 C 0.2834(3) -0.0970(4) 0.0379(2) 0.0528(13) Uani 1 1 d . . .
H53A H 0.2889 -0.0843 0.0014 0.063 Uiso 1 1 calc R . .
C54 C 0.2716(3) -0.1793(3) 0.0535(2) 0.0503(13) Uani 1 1 d . . .
H54A H 0.2679 -0.2225 0.0275 0.060 Uiso 1 1 calc R . .
C55 C 0.2651(2) -0.1986(3) 0.1069(2) 0.0425(10) Uani 1 1 d . . .
H55A H 0.2575 -0.2552 0.1172 0.051 Uiso 1 1 calc R . .
C56 C 0.2697(2) -0.1350(3) 0.14570(18) 0.0338(9) Uani 1 1 d . . .
H56A H 0.2657 -0.1485 0.1823 0.041 Uiso 1 1 calc R . .
C61 C 0.3445(2) -0.0192(3) 0.22649(17) 0.0310(8) Uani 1 1 d . . .
C62 C 0.3980(2) -0.0494(3) 0.2034(2) 0.0395(10) Uani 1 1 d . . .
H62A H 0.4034 -0.0448 0.1662 0.047 Uiso 1 1 calc R . .
C63 C 0.4438(3) -0.0866(4) 0.2364(3) 0.0559(14) Uani 1 1 d . . .
H63A H 0.4804 -0.1064 0.2215 0.067 Uiso 1 1 calc R . .
C64 C 0.4351(3) -0.0938(4) 0.2894(3) 0.0629(17) Uani 1 1 d . . .
H64A H 0.4656 -0.1203 0.3109 0.075 Uiso 1 1 calc R . .
C65 C 0.3836(3) -0.0641(4) 0.3129(3) 0.0583(15) Uani 1 1 d . . .
H65A H 0.3794 -0.0688 0.3503 0.070 Uiso 1 1 calc R . .
C66 C 0.3369(2) -0.0265(3) 0.2813(2) 0.0428(11) Uani 1 1 d . . .
H66A H 0.3008 -0.0064 0.2972 0.051 Uiso 1 1 calc R . .
C71 C 0.1875(2) 0.2950(3) 0.21907(18) 0.0347(9) Uani 1 1 d . . .
C72 C 0.1905(3) 0.3657(4) 0.2539(3) 0.0566(14) Uani 1 1 d . . .
H72A H 0.2167 0.3652 0.2845 0.068 Uiso 1 1 calc R . .
C73 C 0.1538(4) 0.4367(4) 0.2420(3) 0.0721(19) Uani 1 1 d . . .
H73A H 0.1559 0.4840 0.2651 0.087 Uiso 1 1 calc R . .
C74 C 0.1156(3) 0.4399(4) 0.1987(3) 0.0693(18) Uani 1 1 d . . .
H74A H 0.0917 0.4889 0.1921 0.083 Uiso 1 1 calc R . .
C75 C 0.1115(3) 0.3716(4) 0.1643(3) 0.0551(14) Uani 1 1 d . . .
H75A H 0.0847 0.3735 0.1341 0.066 Uiso 1 1 calc R . .
C76 C 0.1473(2) 0.2995(3) 0.1745(2) 0.0385(10) Uani 1 1 d . . .
H76A H 0.1444 0.2528 0.1509 0.046 Uiso 1 1 calc R . .
C81 C 0.2723(2) 0.2272(3) 0.29745(18) 0.0375(9) Uani 1 1 d . . .
C82 C 0.3158(2) 0.2927(3) 0.3007(2) 0.0458(11) Uani 1 1 d . . .
H82A H 0.3256 0.3221 0.2692 0.055 Uiso 1 1 calc R . .
C83 C 0.3448(3) 0.3158(5) 0.3484(3) 0.0647(17) Uani 1 1 d . . .
H83A H 0.3738 0.3602 0.3494 0.078 Uiso 1 1 calc R . .
C84 C 0.3305(6) 0.2725(7) 0.3944(3) 0.125(5) Uani 1 1 d . . .
H84A H 0.3479 0.2888 0.4277 0.150 Uiso 1 1 calc R . .
C85 C 0.2902(8) 0.2048(9) 0.3909(3) 0.114(8) Uani 1 1 d . . .
H85A H 0.2826 0.1725 0.4218 0.137 Uiso 1 1 calc R . .
C86 C 0.2608(5) 0.1836(5) 0.3429(2) 0.092(3) Uani 1 1 d . . .
H86A H 0.2326 0.1382 0.3419 0.111 Uiso 1 1 calc R . .
C1A C 0.4039(2) 0.1482(3) 0.25467(19) 0.0375(10) Uani 1 1 d . . .
H1AA H 0.3706 0.1517 0.2779 0.045 Uiso 1 1 calc R . .
C1B C 0.4617(2) 0.1321(3) 0.2769(2) 0.0455(12) Uani 1 1 d . . .
H1BA H 0.4669 0.1238 0.3142 0.055 Uiso 1 1 calc R . .
C1C C 0.5110(2) 0.1284(3) 0.2442(3) 0.0527(14) Uani 1 1 d . . .
H1CA H 0.5508 0.1194 0.2586 0.063 Uiso 1 1 calc R . .
C1D C 0.5015(2) 0.1381(3) 0.1901(2) 0.0464(11) Uani 1 1 d . . .
H1DA H 0.5348 0.1343 0.1668 0.056 Uiso 1 1 calc R . .
C1E C 0.4425(2) 0.1535(3) 0.1691(2) 0.0365(9) Uani 1 1 d . . .
C2A C 0.3546(2) 0.1663(3) 0.04405(18) 0.0404(10) Uani 1 1 d . . .
H2AA H 0.3128 0.1675 0.0336 0.049 Uiso 1 1 calc R . .
C2B C 0.3981(3) 0.1707(4) 0.0039(2) 0.0579(15) Uani 1 1 d . . .
H2BA H 0.3861 0.1718 -0.0326 0.069 Uiso 1 1 calc R . .
C2C C 0.4589(3) 0.1733(5) 0.0194(3) 0.073(2) Uani 1 1 d . . .
H2CA H 0.4894 0.1791 -0.0065 0.088 Uiso 1 1 calc R . .
C2D C 0.4750(3) 0.1673(5) 0.0727(3) 0.0619(17) Uani 1 1 d . . .
H2DA H 0.5167 0.1674 0.0834 0.074 Uiso 1 1 calc R . .
C2E C 0.4291(2) 0.1611(3) 0.1115(2) 0.0401(10) Uani 1 1 d . . .
C3A C 0.3594(2) 0.3577(3) 0.17572(19) 0.0365(9) Uani 1 1 d . . .
H3AA H 0.3888 0.3326 0.1991 0.044 Uiso 1 1 calc R . .
C3B C 0.3589(3) 0.4449(3) 0.1705(2) 0.0487(12) Uani 1 1 d . . .
H3BA H 0.3864 0.4787 0.1909 0.058 Uiso 1 1 calc R . .
C3C C 0.3176(3) 0.4821(4) 0.1349(3) 0.0622(16) Uani 1 1 d . . .
H3CA H 0.3168 0.5415 0.1304 0.075 Uiso 1 1 calc R . .
C3D C 0.2772(3) 0.4304(3) 0.1058(3) 0.0581(15) Uani 1 1 d . . .
H3DA H 0.2486 0.4547 0.0813 0.070 Uiso 1 1 calc R . .
C3E C 0.2791(2) 0.3432(3) 0.11276(19) 0.0378(10) Uani 1 1 d . . .
C4A C 0.1984(2) 0.1467(3) 0.08070(16) 0.0326(9) Uani 1 1 d . . .
H4AA H 0.1990 0.0901 0.0931 0.039 Uiso 1 1 calc R . .
C4B C 0.1571(3) 0.1680(3) 0.0397(2) 0.0442(11) Uani 1 1 d . . .
H4BA H 0.1303 0.1270 0.0246 0.053 Uiso 1 1 calc R . .
C4C C 0.1562(3) 0.2515(4) 0.0212(2) 0.0545(14) Uani 1 1 d . . .
H4CA H 0.1282 0.2685 -0.0060 0.065 Uiso 1 1 calc R . .
C4D C 0.1972(3) 0.3089(3) 0.0436(2) 0.0481(12) Uani 1 1 d . . .
H4DA H 0.1985 0.3652 0.0308 0.058 Uiso 1 1 calc R . .
C4E C 0.2366(2) 0.2831(3) 0.08538(17) 0.0353(9) Uani 1 1 d . . .
P5 P 0.15333(7) -0.39795(9) 0.03564(6) 0.0529(3) Uani 1 1 d . . .
F1 F 0.1715(3) -0.4913(3) 0.0186(3) 0.123(3) Uani 1 1 d . . .
F2 F 0.1915(3) -0.3557(5) -0.0097(2) 0.1128(18) Uani 1 1 d . . .
F3 F 0.1132(3) -0.4380(6) 0.0804(3) 0.147(3) Uani 1 1 d . . .
F4 F 0.2118(2) -0.3940(3) 0.07455(19) 0.0828(13) Uani 1 1 d . . .
F5 F 0.1341(3) -0.3074(3) 0.0542(3) 0.1099(19) Uani 1 1 d . . .
F6 F 0.0951(2) -0.4000(3) -0.00411(17) 0.0816(12) Uani 1 1 d . . .
P6 P 0.22373(9) -0.05886(16) 0.41184(6) 0.0727(5) Uani 1 1 d . . .
F7 F 0.2517(3) -0.0950(5) 0.4662(2) 0.134(3) Uani 1 1 d . . .
F8 F 0.2627(3) -0.1256(4) 0.3767(2) 0.1014(15) Uani 1 1 d . . .
F9 F 0.1703(3) -0.1258(5) 0.4113(2) 0.133(3) Uani 1 1 d . . .
F10 F 0.1959(2) -0.0211(3) 0.35699(16) 0.0917(15) Uani 1 1 d . . .
F11 F 0.2821(2) 0.0040(4) 0.40877(18) 0.0951(15) Uani 1 1 d . . .
F12 F 0.1871(3) 0.0070(6) 0.4444(2) 0.158(3) Uani 1 1 d . . .
C5 C 0.0222(5) -0.1457(8) 0.3990(4) 0.106(3) Uani 1 1 d . . .
H5A H -0.0058 -0.1336 0.3685 0.127 Uiso 1 1 calc R . .
H5B H 0.0640 -0.1321 0.3879 0.127 Uiso 1 1 calc R . .
Cl3 Cl 0.0038(4) -0.0806(4) 0.45100(15) 0.243(3) Uani 1 1 d . . .
Cl4 Cl 0.0188(3) -0.2474(3) 0.4126(2) 0.249(4) Uani 1 1 d . . .
C6 C 0.4962(7) 0.0548(8) 0.4980(6) 0.128(4) Uani 1 1 d . . .
H6A H 0.5153 -0.0005 0.5059 0.154 Uiso 1 1 calc R . .
H6B H 0.5288 0.0929 0.4859 0.154 Uiso 1 1 calc R . .
Cl5 Cl 0.4445(4) 0.0413(4) 0.4461(3) 0.243(3) Uani 1 1 d . . .
Cl6 Cl 0.4689(3) 0.0940(6) 0.5555(3) 0.254(4) Uani 1 1 d . . .
C7 C 0.3823(2) 0.4039(3) -0.09905(13) 0.94(15) Uani 0.70 1 d P . .
H7A H 0.4260 0.4184 -0.0960 1.130 Uiso 0.70 1 calc PR . .
H7B H 0.3600 0.4491 -0.1186 1.130 Uiso 0.70 1 calc PR . .
Cl7 Cl 0.3517(2) 0.3838(3) -0.03855(13) 0.154(2) Uani 0.70 1 d PR . .
Cl8 Cl 0.3690(2) 0.2932(3) -0.13138(13) 0.479(18) Uani 0.70 1 d PR . .
O1 O 0.2523(2) 0.5161(3) 0.35569(13) 0.195(6) Uani 1 1 d R . .
C8 C 0.2171(2) 0.4944(3) 0.39518(13) 0.77(8) Uani 1 1 d R . .
O2 O 0.1246(2) 0.5693(3) 0.38243(13) 0.311(13) Uani 1 1 d R . .
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'
F F 0.0171 0.0103 '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'
Cl Cl 0.1484 0.1585 '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'
Ru Ru -1.2594 0.8363 '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
P1 Ni1 P2 89.05(4) . . ?
P1 Ni1 Cl2 174.91(5) . . ?
P2 Ni1 Cl2 88.49(5) . . ?
P1 Ni1 Cl1 88.69(5) . . ?
P2 Ni1 Cl1 174.14(6) . . ?
Cl2 Ni1 Cl1 93.33(6) . . ?
N4 Ru1 N1 163.67(14) . . ?
N4 Ru1 N3 77.54(13) . . ?
N1 Ru1 N3 93.84(13) . . ?
N4 Ru1 N2 88.01(15) . . ?
N1 Ru1 N2 77.26(16) . . ?
N3 Ru1 N2 84.37(14) . . ?
N4 Ru1 P3 102.61(10) . . ?
N1 Ru1 P3 87.24(10) . . ?
N3 Ru1 P3 174.78(10) . . ?
N2 Ru1 P3 100.85(11) . . ?
N4 Ru1 P4 90.63(10) . . ?
N1 Ru1 P4 103.44(11) . . ?
N3 Ru1 P4 90.60(10) . . ?
N2 Ru1 P4 174.97(11) . . ?
P3 Ru1 P4 84.18(4) . . ?
C11 P1 C21 108.4(2) . . ?
C11 P1 C1 104.67(19) . . ?
C21 P1 C1 104.8(2) . . ?
C11 P1 Ni1 117.20(17) . . ?
C21 P1 Ni1 109.67(15) . . ?
C1 P1 Ni1 111.30(13) . . ?
C41 P2 C31 107.5(2) . . ?
C41 P2 C2 108.90(19) . . ?
C31 P2 C2 99.66(19) . . ?
C41 P2 Ni1 116.57(15) . . ?
C31 P2 Ni1 110.88(15) . . ?
C2 P2 Ni1 111.93(13) . . ?
C51 P3 C61 98.85(19) . . ?
C51 P3 C3 103.78(19) . . ?
C61 P3 C3 101.88(19) . . ?
C51 P3 Ru1 123.05(15) . . ?
C61 P3 Ru1 115.45(14) . . ?
C3 P3 Ru1 111.13(12) . . ?
C81 P4 C71 101.1(2) . . ?
C81 P4 C4 104.46(19) . . ?
C71 P4 C4 106.85(19) . . ?
C81 P4 Ru1 118.29(16) . . ?
C71 P4 Ru1 115.23(15) . . ?
C4 P4 Ru1 109.73(13) . . ?
C4 C1 C2 89.8(3) . . ?
C4 C1 P1 117.0(3) . . ?
C2 C1 P1 114.2(3) . . ?
C4 C1 H1A 111.4 . . ?
C2 C1 H1A 111.4 . . ?
P1 C1 H1A 111.4 . . ?
C3 C2 C1 89.7(3) . . ?
C3 C2 P2 122.7(3) . . ?
C1 C2 P2 111.2(3) . . ?
C3 C2 H2A 110.4 . . ?
C1 C2 H2A 110.4 . . ?
P2 C2 H2A 110.4 . . ?
C4 C3 C2 90.3(3) . . ?
C4 C3 P3 113.8(3) . . ?
C2 C3 P3 114.6(3) . . ?
C4 C3 H3A 112.1 . . ?
C2 C3 H3A 112.1 . . ?
P3 C3 H3A 112.1 . . ?
C3 C4 C1 90.1(3) . . ?
C3 C4 P4 115.4(3) . . ?
C1 C4 P4 118.0(3) . . ?
C3 C4 H4A 110.6 . . ?
C1 C4 H4A 110.6 . . ?
P4 C4 H4A 110.6 . . ?
C1A N1 C1E 116.4(4) . . ?
C1A N1 Ru1 128.3(3) . . ?
C1E N1 Ru1 115.1(3) . . ?
C2E N2 C2A 117.4(4) . . ?
C2E N2 Ru1 115.3(3) . . ?
C2A N2 Ru1 126.3(3) . . ?
C3A N3 C3E 118.3(4) . . ?
C3A N3 Ru1 126.3(3) . . ?
C3E N3 Ru1 115.1(3) . . ?
C4E N4 C4A 117.2(4) . . ?
C4E N4 Ru1 116.2(3) . . ?
C4A N4 Ru1 126.3(3) . . ?
C12 C11 C16 120.2(5) . . ?
C12 C11 P1 123.5(4) . . ?
C16 C11 P1 116.1(4) . . ?
C11 C12 C13 119.7(6) . . ?
C11 C12 H12A 120.2 . . ?
C13 C12 H12A 120.2 . . ?
C12 C13 C14 120.2(7) . . ?
C12 C13 H13A 119.9 . . ?
C14 C13 H13A 119.9 . . ?
C15 C14 C13 120.2(6) . . ?
C15 C14 H14A 119.9 . . ?
C13 C14 H14A 119.9 . . ?
C16 C15 C14 120.2(7) . . ?
C16 C15 H15A 119.9 . . ?
C14 C15 H15A 119.9 . . ?
C15 C16 C11 119.4(7) . . ?
C15 C16 H16A 120.3 . . ?
C11 C16 H16A 120.3 . . ?
C22 C21 C26 119.6(5) . . ?
C22 C21 P1 120.4(4) . . ?
C26 C21 P1 119.7(4) . . ?
C21 C22 C23 119.6(6) . . ?
C21 C22 H22A 120.2 . . ?
C23 C22 H22A 120.2 . . ?
C24 C23 C22 120.1(6) . . ?
C24 C23 H23A 120.0 . . ?
C22 C23 H23A 120.0 . . ?
C25 C24 C23 120.0(6) . . ?
C25 C24 H24A 120.0 . . ?
C23 C24 H24A 120.0 . . ?
C24 C25 C26 120.7(6) . . ?
C24 C25 H25A 119.7 . . ?
C26 C25 H25A 119.7 . . ?
C25 C26 C21 120.0(6) . . ?
C25 C26 H26A 120.0 . . ?
C21 C26 H26A 120.0 . . ?
C32 C31 C36 119.6(4) . . ?
C32 C31 P2 121.3(3) . . ?
C36 C31 P2 119.0(4) . . ?
C33 C32 C31 120.0(5) . . ?
C33 C32 H32A 120.0 . . ?
C31 C32 H32A 120.0 . . ?
C32 C33 C34 119.7(6) . . ?
C32 C33 H33A 120.2 . . ?
C34 C33 H33A 120.2 . . ?
C35 C34 C33 120.7(5) . . ?
C35 C34 H34A 119.7 . . ?
C33 C34 H34A 119.7 . . ?
C34 C35 C36 120.0(6) . . ?
C34 C35 H35A 120.0 . . ?
C36 C35 H35A 120.0 . . ?
C35 C36 C31 119.8(5) . . ?
C35 C36 H36A 120.1 . . ?
C31 C36 H36A 120.1 . . ?
C46 C41 C42 118.8(4) . . ?
C46 C41 P2 118.7(4) . . ?
C42 C41 P2 122.5(4) . . ?
C43 C42 C41 120.3(5) . . ?
C43 C42 H42A 119.8 . . ?
C41 C42 H42A 119.8 . . ?
C44 C43 C42 119.9(6) . . ?
C44 C43 H43A 120.0 . . ?
C42 C43 H43A 120.0 . . ?
C43 C44 C45 120.8(5) . . ?
C43 C44 H44A 119.6 . . ?
C45 C44 H44A 119.6 . . ?
C44 C45 C46 119.5(5) . . ?
C44 C45 H45A 120.2 . . ?
C46 C45 H45A 120.2 . . ?
C41 C46 C45 120.7(5) . . ?
C41 C46 H46A 119.7 . . ?
C45 C46 H46A 119.7 . . ?
C52 C51 C56 119.1(4) . . ?
C52 C51 P3 121.4(4) . . ?
C56 C51 P3 119.4(3) . . ?
C53 C52 C51 120.8(5) . . ?
C53 C52 H52A 119.6 . . ?
C51 C52 H52A 119.6 . . ?
C54 C53 C52 119.8(5) . . ?
C54 C53 H53A 120.1 . . ?
C52 C53 H53A 120.1 . . ?
C55 C54 C53 120.3(5) . . ?
C55 C54 H54A 119.8 . . ?
C53 C54 H54A 119.8 . . ?
C54 C55 C56 120.4(5) . . ?
C54 C55 H55A 119.8 . . ?
C56 C55 H55A 119.8 . . ?
C55 C56 C51 119.6(4) . . ?
C55 C56 H56A 120.2 . . ?
C51 C56 H56A 120.2 . . ?
C66 C61 C62 120.0(4) . . ?
C66 C61 P3 122.7(4) . . ?
C62 C61 P3 117.3(3) . . ?
C61 C62 C63 119.2(5) . . ?
C61 C62 H62A 120.4 . . ?
C63 C62 H62A 120.4 . . ?
C64 C63 C62 119.8(6) . . ?
C64 C63 H63A 120.1 . . ?
C62 C63 H63A 120.1 . . ?
C63 C64 C65 122.1(5) . . ?
C63 C64 H64A 118.9 . . ?
C65 C64 H64A 118.9 . . ?
C64 C65 C66 119.9(6) . . ?
C64 C65 H65A 120.1 . . ?
C66 C65 H65A 120.1 . . ?
C61 C66 C65 119.1(5) . . ?
C61 C66 H66A 120.5 . . ?
C65 C66 H66A 120.5 . . ?
C76 C71 C72 117.8(5) . . ?
C76 C71 P4 121.9(3) . . ?
C72 C71 P4 120.2(4) . . ?
C73 C72 C71 118.7(6) . . ?
C73 C72 H72A 120.7 . . ?
C71 C72 H72A 120.7 . . ?
C74 C73 C72 122.6(6) . . ?
C74 C73 H73A 118.7 . . ?
C72 C73 H73A 118.7 . . ?
C73 C74 C75 119.9(5) . . ?
C73 C74 H74A 120.0 . . ?
C75 C74 H74A 120.0 . . ?
C74 C75 C76 119.6(6) . . ?
C74 C75 H75A 120.2 . . ?
C76 C75 H75A 120.2 . . ?
C75 C76 C71 121.4(5) . . ?
C75 C76 H76A 119.3 . . ?
C71 C76 H76A 119.3 . . ?
C86 C81 C82 117.6(5) . . ?
C86 C81 P4 125.1(4) . . ?
C82 C81 P4 117.1(4) . . ?
C83 C82 C81 122.6(5) . . ?
C83 C82 H82A 118.7 . . ?
C81 C82 H82A 118.7 . . ?
C84 C83 C82 118.6(6) . . ?
C84 C83 H83A 120.7 . . ?
C82 C83 H83A 120.7 . . ?
C83 C84 C85 119.1(6) . . ?
C83 C84 H84A 120.4 . . ?
C85 C84 H84A 120.4 . . ?
C84 C85 C86 121.3(8) . . ?
C84 C85 H85A 119.3 . . ?
C86 C85 H85A 119.3 . . ?
C81 C86 C85 120.7(7) . . ?
C81 C86 H86A 119.7 . . ?
C85 C86 H86A 119.7 . . ?
N1 C1A C1B 123.9(5) . . ?
N1 C1A H1AA 118.1 . . ?
C1B C1A H1AA 118.1 . . ?
C1C C1B C1A 119.2(5) . . ?
C1C C1B H1BA 120.4 . . ?
C1A C1B H1BA 120.4 . . ?
C1B C1C C1D 118.8(5) . . ?
C1B C1C H1CA 120.6 . . ?
C1D C1C H1CA 120.6 . . ?
C1C C1D C1E 120.3(5) . . ?
C1C C1D H1DA 119.9 . . ?
C1E C1D H1DA 119.9 . . ?
N1 C1E C1D 121.4(5) . . ?
N1 C1E C2E 115.8(4) . . ?
C1D C1E C2E 122.7(5) . . ?
N2 C2A C2B 123.9(5) . . ?
N2 C2A H2AA 118.1 . . ?
C2B C2A H2AA 118.1 . . ?
C2C C2B C2A 117.9(5) . . ?
C2C C2B H2BA 121.0 . . ?
C2A C2B H2BA 121.0 . . ?
C2D C2C C2B 119.6(6) . . ?
C2D C2C H2CA 120.2 . . ?
C2B C2C H2CA 120.2 . . ?
C2C C2D C2E 120.1(6) . . ?
C2C C2D H2DA 120.0 . . ?
C2E C2D H2DA 120.0 . . ?
N2 C2E C2D 121.1(5) . . ?
N2 C2E C1E 115.5(4) . . ?
C2D C2E C1E 123.4(5) . . ?
N3 C3A C3B 122.7(4) . . ?
N3 C3A H3AA 118.7 . . ?
C3B C3A H3AA 118.7 . . ?
C3C C3B C3A 119.2(5) . . ?
C3C C3B H3BA 120.4 . . ?
C3A C3B H3BA 120.4 . . ?
C3B C3C C3D 118.9(5) . . ?
C3B C3C H3CA 120.5 . . ?
C3D C3C H3CA 120.5 . . ?
C3E C3D C3C 119.8(5) . . ?
C3E C3D H3DA 120.1 . . ?
C3C C3D H3DA 120.1 . . ?
N3 C3E C3D 121.0(4) . . ?
N3 C3E C4E 114.9(4) . . ?
C3D C3E C4E 124.1(4) . . ?
N4 C4A C4B 123.6(4) . . ?
N4 C4A H4AA 118.2 . . ?
C4B C4A H4AA 118.2 . . ?
C4A C4B C4C 118.4(5) . . ?
C4A C4B H4BA 120.8 . . ?
C4C C4B H4BA 120.8 . . ?
C4D C4C C4B 118.7(5) . . ?
C4D C4C H4CA 120.6 . . ?
C4B C4C H4CA 120.6 . . ?
C4C C4D C4E 119.5(5) . . ?
C4C C4D H4DA 120.2 . . ?
C4E C4D H4DA 120.2 . . ?
N4 C4E C4D 122.5(4) . . ?
N4 C4E C3E 115.8(4) . . ?
C4D C4E C3E 121.7(4) . . ?
F5 P5 F2 88.8(4) . . ?
F5 P5 F3 89.8(5) . . ?
F2 P5 F3 177.9(4) . . ?
F5 P5 F1 177.9(4) . . ?
F2 P5 F1 93.4(4) . . ?
F3 P5 F1 88.0(5) . . ?
F5 P5 F4 90.1(3) . . ?
F2 P5 F4 89.6(3) . . ?
F3 P5 F4 92.0(3) . . ?
F1 P5 F4 89.8(2) . . ?
F5 P5 F6 89.3(3) . . ?
F2 P5 F6 89.3(3) . . ?
F3 P5 F6 89.1(3) . . ?
F1 P5 F6 90.9(3) . . ?
F4 P5 F6 178.7(3) . . ?
F12 P6 F9 93.5(5) . . ?
F12 P6 F7 89.1(4) . . ?
F9 P6 F7 92.1(3) . . ?
F12 P6 F10 90.5(4) . . ?
F9 P6 F10 88.6(3) . . ?
F7 P6 F10 179.3(4) . . ?
F12 P6 F11 91.8(4) . . ?
F9 P6 F11 174.6(4) . . ?
F7 P6 F11 88.5(3) . . ?
F10 P6 F11 90.9(3) . . ?
F12 P6 F8 178.4(5) . . ?
F9 P6 F8 87.7(4) . . ?
F7 P6 F8 92.0(4) . . ?
F10 P6 F8 88.4(3) . . ?
F11 P6 F8 87.0(3) . . ?
Cl4 C5 Cl3 114.6(7) . . ?
Cl4 C5 H5A 108.6 . . ?
Cl3 C5 H5A 108.6 . . ?
Cl4 C5 H5B 108.6 . . ?
Cl3 C5 H5B 108.6 . . ?
H5A C5 H5B 107.6 . . ?
Cl6 C6 Cl5 116.8(9) . . ?
Cl6 C6 H6A 108.1 . . ?
Cl5 C6 H6A 108.1 . . ?
Cl6 C6 H6B 108.1 . . ?
Cl5 C6 H6B 108.1 . . ?
H6A C6 H6B 107.3 . . ?
Cl7 C7 Cl8 98.3 . . ?
Cl7 C7 H7A 112.1 . . ?
Cl8 C7 H7A 112.1 . . ?
Cl7 C7 H7B 112.1 . . ?
Cl8 C7 H7B 112.1 . . ?
H7A C7 H7B 109.7 . . ?
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
Ni1 P1 2.1338(12) . ?
Ni1 P2 2.1430(13) . ?
Ni1 Cl2 2.1696(13) . ?
Ni1 Cl1 2.1939(15) . ?
Ru1 N4 2.096(3) . ?
Ru1 N1 2.111(3) . ?
Ru1 N3 2.120(3) . ?
Ru1 N2 2.127(4) . ?
Ru1 P3 2.3231(11) . ?
Ru1 P4 2.3277(12) . ?
P1 C11 1.806(4) . ?
P1 C21 1.821(4) . ?
P1 C1 1.855(4) . ?
P2 C41 1.810(4) . ?
P2 C31 1.826(4) . ?
P2 C2 1.866(4) . ?
P3 C51 1.839(4) . ?
P3 C61 1.839(4) . ?
P3 C3 1.881(4) . ?
P4 C81 1.837(4) . ?
P4 C71 1.862(5) . ?
P4 C4 1.871(4) . ?
C1 C4 1.553(5) . ?
C1 C2 1.560(6) . ?
C1 H1A 0.9900 . ?
C2 C3 1.551(5) . ?
C2 H2A 0.9900 . ?
C3 C4 1.548(6) . ?
C3 H3A 0.9900 . ?
C4 H4A 0.9900 . ?
N1 C1A 1.341(6) . ?
N1 C1E 1.374(6) . ?
N2 C2E 1.348(6) . ?
N2 C2A 1.350(6) . ?
N3 C3A 1.347(6) . ?
N3 C3E 1.366(6) . ?
N4 C4E 1.344(5) . ?
N4 C4A 1.347(6) . ?
C11 C12 1.375(7) . ?
C11 C16 1.413(7) . ?
C12 C13 1.379(8) . ?
C12 H12A 0.9400 . ?
C13 C14 1.387(13) . ?
C13 H13A 0.9400 . ?
C14 C15 1.382(14) . ?
C14 H14A 0.9400 . ?
C15 C16 1.369(9) . ?
C15 H15A 0.9400 . ?
C16 H16A 0.9400 . ?
C21 C22 1.368(7) . ?
C21 C26 1.384(7) . ?
C22 C23 1.410(8) . ?
C22 H22A 0.9400 . ?
C23 C24 1.363(11) . ?
C23 H23A 0.9400 . ?
C24 C25 1.362(11) . ?
C24 H24A 0.9400 . ?
C25 C26 1.382(8) . ?
C25 H25A 0.9400 . ?
C26 H26A 0.9400 . ?
C31 C32 1.387(7) . ?
C31 C36 1.390(7) . ?
C32 C33 1.366(7) . ?
C32 H32A 0.9400 . ?
C33 C34 1.388(10) . ?
C33 H33A 0.9400 . ?
C34 C35 1.361(10) . ?
C34 H34A 0.9400 . ?
C35 C36 1.375(8) . ?
C35 H35A 0.9400 . ?
C36 H36A 0.9400 . ?
C41 C46 1.374(7) . ?
C41 C42 1.392(6) . ?
C42 C43 1.378(7) . ?
C42 H42A 0.9400 . ?
C43 C44 1.364(10) . ?
C43 H43A 0.9400 . ?
C44 C45 1.369(10) . ?
C44 H44A 0.9400 . ?
C45 C46 1.386(8) . ?
C45 H45A 0.9400 . ?
C46 H46A 0.9400 . ?
C51 C52 1.385(6) . ?
C51 C56 1.393(7) . ?
C52 C53 1.382(7) . ?
C52 H52A 0.9400 . ?
C53 C54 1.373(8) . ?
C53 H53A 0.9400 . ?
C54 C55 1.373(8) . ?
C54 H54A 0.9400 . ?
C55 C56 1.391(6) . ?
C55 H55A 0.9400 . ?
C56 H56A 0.9400 . ?
C61 C66 1.383(7) . ?
C61 C62 1.393(7) . ?
C62 C63 1.403(7) . ?
C62 H62A 0.9400 . ?
C63 C64 1.340(10) . ?
C63 H63A 0.9400 . ?
C64 C65 1.358(10) . ?
C64 H64A 0.9400 . ?
C65 C66 1.400(7) . ?
C65 H65A 0.9400 . ?
C66 H66A 0.9400 . ?
C71 C76 1.397(6) . ?
C71 C72 1.408(7) . ?
C72 C73 1.398(9) . ?
C72 H72A 0.9400 . ?
C73 C74 1.344(10) . ?
C73 H73A 0.9400 . ?
C74 C75 1.373(10) . ?
C74 H74A 0.9400 . ?
C75 C76 1.394(7) . ?
C75 H75A 0.9400 . ?
C76 H76A 0.9400 . ?
C81 C86 1.351(8) . ?
C81 C82 1.396(7) . ?
C82 C83 1.378(7) . ?
C82 H82A 0.9400 . ?
C83 C84 1.373(12) . ?
C83 H83A 0.9400 . ?
C84 C85 1.377(13) . ?
C84 H84A 0.9400 . ?
C85 C86 1.381(9) . ?
C85 H85A 0.9400 . ?
C86 H86A 0.9400 . ?
C1A C1B 1.385(6) . ?
C1A H1AA 0.9400 . ?
C1B C1C 1.361(9) . ?
C1B H1BA 0.9400 . ?
C1C C1D 1.367(8) . ?
C1C H1CA 0.9400 . ?
C1D C1E 1.394(7) . ?
C1D H1DA 0.9400 . ?
C1E C2E 1.460(7) . ?
C2A C2B 1.393(7) . ?
C2A H2AA 0.9400 . ?
C2B C2C 1.368(10) . ?
C2B H2BA 0.9400 . ?
C2C C2D 1.366(10) . ?
C2C H2CA 0.9400 . ?
C2D C2E 1.408(7) . ?
C2D H2DA 0.9400 . ?
C3A C3B 1.376(7) . ?
C3A H3AA 0.9400 . ?
C3B C3C 1.374(8) . ?
C3B H3BA 0.9400 . ?
C3C C3D 1.388(9) . ?
C3C H3CA 0.9400 . ?
C3D C3E 1.380(7) . ?
C3D H3DA 0.9400 . ?
C3E C4E 1.476(7) . ?
C4A C4B 1.384(7) . ?
C4A H4AA 0.9400 . ?
C4B C4C 1.388(8) . ?
C4B H4BA 0.9400 . ?
C4C C4D 1.374(8) . ?
C4C H4CA 0.9400 . ?
C4D C4E 1.391(6) . ?
C4D H4DA 0.9400 . ?
P5 F5 1.554(5) . ?
P5 F2 1.563(5) . ?
P5 F3 1.564(6) . ?
P5 F1 1.578(5) . ?
P5 F4 1.581(4) . ?
P5 F6 1.588(4) . ?
P6 F12 1.547(7) . ?
P6 F9 1.567(6) . ?
P6 F7 1.574(4) . ?
P6 F10 1.594(4) . ?
P6 F11 1.611(5) . ?
P6 F8 1.617(6) . ?
C5 Cl4 1.633(13) . ?
C5 Cl3 1.704(13) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C6 Cl6 1.679(14) . ?
C6 Cl5 1.705(14) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C7 Cl7 1.6897 . ?
C7 Cl8 1.9335 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
O1 C8 1.3056 . ?
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
P2 Ni1 P1 C11 -132.71(17) . . . . ?
Cl1 Ni1 P1 C11 52.70(18) . . . . ?
P2 Ni1 P1 C21 103.14(17) . . . . ?
Cl1 Ni1 P1 C21 -71.45(17) . . . . ?
P2 Ni1 P1 C1 -12.31(14) . . . . ?
Cl1 Ni1 P1 C1 173.09(14) . . . . ?
P1 Ni1 P2 C41 140.44(16) . . . . ?
Cl2 Ni1 P2 C41 -44.02(17) . . . . ?
P1 Ni1 P2 C31 -96.16(16) . . . . ?
Cl2 Ni1 P2 C31 79.38(16) . . . . ?
P1 Ni1 P2 C2 14.15(13) . . . . ?
Cl2 Ni1 P2 C2 -170.30(14) . . . . ?
N4 Ru1 P3 C51 53.0(2) . . . . ?
N1 Ru1 P3 C51 -113.8(2) . . . . ?
N2 Ru1 P3 C51 -37.3(2) . . . . ?
P4 Ru1 P3 C51 142.38(17) . . . . ?
N4 Ru1 P3 C61 173.89(19) . . . . ?
N1 Ru1 P3 C61 7.04(19) . . . . ?
N2 Ru1 P3 C61 83.5(2) . . . . ?
P4 Ru1 P3 C61 -96.77(17) . . . . ?
N4 Ru1 P3 C3 -70.75(17) . . . . ?
N1 Ru1 P3 C3 122.40(17) . . . . ?
N2 Ru1 P3 C3 -161.13(17) . . . . ?
P4 Ru1 P3 C3 18.59(13) . . . . ?
N4 Ru1 P4 C81 -159.2(2) . . . . ?
N1 Ru1 P4 C81 12.4(2) . . . . ?
N3 Ru1 P4 C81 -81.7(2) . . . . ?
P3 Ru1 P4 C81 98.16(18) . . . . ?
N4 Ru1 P4 C71 -39.47(18) . . . . ?
N1 Ru1 P4 C71 132.16(18) . . . . ?
N3 Ru1 P4 C71 38.07(18) . . . . ?
P3 Ru1 P4 C71 -142.08(16) . . . . ?
N4 Ru1 P4 C4 81.16(16) . . . . ?
N1 Ru1 P4 C4 -107.21(16) . . . . ?
N3 Ru1 P4 C4 158.70(16) . . . . ?
P3 Ru1 P4 C4 -21.46(13) . . . . ?
C11 P1 C1 C4 32.1(3) . . . . ?
C21 P1 C1 C4 146.1(3) . . . . ?
Ni1 P1 C1 C4 -95.4(3) . . . . ?
C11 P1 C1 C2 135.0(3) . . . . ?
C21 P1 C1 C2 -110.9(3) . . . . ?
Ni1 P1 C1 C2 7.5(3) . . . . ?
C4 C1 C2 C3 -2.4(3) . . . . ?
P1 C1 C2 C3 -122.1(3) . . . . ?
C4 C1 C2 P2 122.9(3) . . . . ?
P1 C1 C2 P2 3.2(3) . . . . ?
C41 P2 C2 C3 -39.1(4) . . . . ?
C31 P2 C2 C3 -151.4(3) . . . . ?
Ni1 P2 C2 C3 91.3(3) . . . . ?
C41 P2 C2 C1 -143.2(3) . . . . ?
C31 P2 C2 C1 104.5(3) . . . . ?
Ni1 P2 C2 C1 -12.8(3) . . . . ?
C1 C2 C3 C4 2.4(3) . . . . ?
P2 C2 C3 C4 -112.9(3) . . . . ?
C1 C2 C3 P3 -114.1(3) . . . . ?
P2 C2 C3 P3 130.6(3) . . . . ?
C51 P3 C3 C4 -145.4(3) . . . . ?
C61 P3 C3 C4 112.3(3) . . . . ?
Ru1 P3 C3 C4 -11.2(3) . . . . ?
C51 P3 C3 C2 -43.3(3) . . . . ?
C61 P3 C3 C2 -145.7(3) . . . . ?
Ru1 P3 C3 C2 90.8(3) . . . . ?
C2 C3 C4 C1 -2.4(3) . . . . ?
P3 C3 C4 C1 114.8(3) . . . . ?
C2 C3 C4 P4 -123.8(3) . . . . ?
P3 C3 C4 P4 -6.6(4) . . . . ?
C2 C1 C4 C3 2.4(3) . . . . ?
P1 C1 C4 C3 119.7(3) . . . . ?
C2 C1 C4 P4 121.6(3) . . . . ?
P1 C1 C4 P4 -121.2(3) . . . . ?
C81 P4 C4 C3 -106.4(3) . . . . ?
C71 P4 C4 C3 147.0(3) . . . . ?
Ru1 P4 C4 C3 21.4(3) . . . . ?
C81 P4 C4 C1 148.9(3) . . . . ?
C71 P4 C4 C1 42.2(3) . . . . ?
Ru1 P4 C4 C1 -83.4(3) . . . . ?
N4 Ru1 N1 C1A 162.6(5) . . . . ?
N3 Ru1 N1 C1A 105.3(4) . . . . ?
N2 Ru1 N1 C1A -171.4(4) . . . . ?
P3 Ru1 N1 C1A -69.6(4) . . . . ?
P4 Ru1 N1 C1A 13.7(4) . . . . ?
N4 Ru1 N1 C1E -22.3(7) . . . . ?
N3 Ru1 N1 C1E -79.6(3) . . . . ?
N2 Ru1 N1 C1E 3.7(3) . . . . ?
P3 Ru1 N1 C1E 105.5(3) . . . . ?
P4 Ru1 N1 C1E -171.2(3) . . . . ?
N4 Ru1 N2 C2E 164.2(3) . . . . ?
N1 Ru1 N2 C2E -8.7(3) . . . . ?
N3 Ru1 N2 C2E 86.5(3) . . . . ?
P3 Ru1 N2 C2E -93.4(3) . . . . ?
N4 Ru1 N2 C2A -3.3(4) . . . . ?
N1 Ru1 N2 C2A -176.2(4) . . . . ?
N3 Ru1 N2 C2A -80.9(4) . . . . ?
P3 Ru1 N2 C2A 99.2(4) . . . . ?
N4 Ru1 N3 C3A 174.9(4) . . . . ?
N1 Ru1 N3 C3A -19.2(4) . . . . ?
N2 Ru1 N3 C3A -95.9(4) . . . . ?
P4 Ru1 N3 C3A 84.4(4) . . . . ?
N4 Ru1 N3 C3E 1.0(3) . . . . ?
N1 Ru1 N3 C3E 167.0(3) . . . . ?
N2 Ru1 N3 C3E 90.2(3) . . . . ?
P4 Ru1 N3 C3E -89.5(3) . . . . ?
N1 Ru1 N4 C4E -55.8(6) . . . . ?
N3 Ru1 N4 C4E 3.5(3) . . . . ?
N2 Ru1 N4 C4E -81.2(3) . . . . ?
P3 Ru1 N4 C4E 178.1(3) . . . . ?
P4 Ru1 N4 C4E 94.0(3) . . . . ?
N1 Ru1 N4 C4A 118.3(5) . . . . ?
N3 Ru1 N4 C4A 177.6(4) . . . . ?
N2 Ru1 N4 C4A 92.9(4) . . . . ?
P3 Ru1 N4 C4A -7.8(4) . . . . ?
P4 Ru1 N4 C4A -92.0(4) . . . . ?
C21 P1 C11 C12 -34.0(5) . . . . ?
C1 P1 C11 C12 77.4(4) . . . . ?
Ni1 P1 C11 C12 -158.8(4) . . . . ?
C21 P1 C11 C16 151.7(4) . . . . ?
C1 P1 C11 C16 -96.9(4) . . . . ?
Ni1 P1 C11 C16 26.9(4) . . . . ?
C16 C11 C12 C13 -0.3(8) . . . . ?
P1 C11 C12 C13 -174.4(5) . . . . ?
C11 C12 C13 C14 1.0(10) . . . . ?
C12 C13 C14 C15 0.6(12) . . . . ?
C13 C14 C15 C16 -2.9(13) . . . . ?
C14 C15 C16 C11 3.5(12) . . . . ?
C12 C11 C16 C15 -1.9(9) . . . . ?
P1 C11 C16 C15 172.5(6) . . . . ?
C11 P1 C21 C22 -41.7(5) . . . . ?
C1 P1 C21 C22 -153.0(4) . . . . ?
Ni1 P1 C21 C22 87.4(4) . . . . ?
C11 P1 C21 C26 144.4(4) . . . . ?
C1 P1 C21 C26 33.1(5) . . . . ?
Ni1 P1 C21 C26 -86.5(4) . . . . ?
C26 C21 C22 C23 -1.8(8) . . . . ?
P1 C21 C22 C23 -175.7(5) . . . . ?
C21 C22 C23 C24 2.6(10) . . . . ?
C22 C23 C24 C25 -2.3(12) . . . . ?
C23 C24 C25 C26 1.3(13) . . . . ?
C24 C25 C26 C21 -0.5(11) . . . . ?
C22 C21 C26 C25 0.8(9) . . . . ?
P1 C21 C26 C25 174.7(5) . . . . ?
C41 P2 C31 C32 -66.2(4) . . . . ?
C2 P2 C31 C32 47.3(4) . . . . ?
Ni1 P2 C31 C32 165.3(4) . . . . ?
C41 P2 C31 C36 117.5(5) . . . . ?
C2 P2 C31 C36 -129.0(4) . . . . ?
Ni1 P2 C31 C36 -11.0(5) . . . . ?
C36 C31 C32 C33 2.3(9) . . . . ?
P2 C31 C32 C33 -174.0(5) . . . . ?
C31 C32 C33 C34 -3.2(10) . . . . ?
C32 C33 C34 C35 2.4(13) . . . . ?
C33 C34 C35 C36 -0.8(13) . . . . ?
C34 C35 C36 C31 0.0(12) . . . . ?
C32 C31 C36 C35 -0.7(9) . . . . ?
P2 C31 C36 C35 175.6(6) . . . . ?
C31 P2 C41 C46 179.7(4) . . . . ?
C2 P2 C41 C46 72.6(4) . . . . ?
Ni1 P2 C41 C46 -55.2(4) . . . . ?
C31 P2 C41 C42 -0.7(5) . . . . ?
C2 P2 C41 C42 -107.7(4) . . . . ?
Ni1 P2 C41 C42 124.5(4) . . . . ?
C46 C41 C42 C43 0.5(8) . . . . ?
P2 C41 C42 C43 -179.2(4) . . . . ?
C41 C42 C43 C44 -1.1(9) . . . . ?
C42 C43 C44 C45 0.3(11) . . . . ?
C43 C44 C45 C46 1.2(12) . . . . ?
C42 C41 C46 C45 0.9(8) . . . . ?
P2 C41 C46 C45 -179.4(5) . . . . ?
C44 C45 C46 C41 -1.8(11) . . . . ?
C61 P3 C51 C52 -127.3(4) . . . . ?
C3 P3 C51 C52 128.1(4) . . . . ?
Ru1 P3 C51 C52 1.0(5) . . . . ?
C61 P3 C51 C56 50.2(4) . . . . ?
C3 P3 C51 C56 -54.4(4) . . . . ?
Ru1 P3 C51 C56 178.5(3) . . . . ?
C56 C51 C52 C53 0.4(8) . . . . ?
P3 C51 C52 C53 177.9(4) . . . . ?
C51 C52 C53 C54 1.2(9) . . . . ?
C52 C53 C54 C55 -1.8(9) . . . . ?
C53 C54 C55 C56 0.8(9) . . . . ?
C54 C55 C56 C51 0.9(7) . . . . ?
C52 C51 C56 C55 -1.4(7) . . . . ?
P3 C51 C56 C55 -179.0(3) . . . . ?
C51 P3 C61 C66 -130.1(4) . . . . ?
C3 P3 C61 C66 -23.9(4) . . . . ?
Ru1 P3 C61 C66 96.6(4) . . . . ?
C51 P3 C61 C62 52.0(4) . . . . ?
C3 P3 C61 C62 158.2(3) . . . . ?
Ru1 P3 C61 C62 -81.3(4) . . . . ?
C66 C61 C62 C63 -0.2(7) . . . . ?
P3 C61 C62 C63 177.8(4) . . . . ?
C61 C62 C63 C64 0.9(8) . . . . ?
C62 C63 C64 C65 -1.7(10) . . . . ?
C63 C64 C65 C66 1.7(10) . . . . ?
C62 C61 C66 C65 0.1(8) . . . . ?
P3 C61 C66 C65 -177.7(4) . . . . ?
C64 C65 C66 C61 -0.9(9) . . . . ?
C81 P4 C71 C76 -173.4(4) . . . . ?
C4 P4 C71 C76 -64.4(4) . . . . ?
Ru1 P4 C71 C76 57.8(4) . . . . ?
C81 P4 C71 C72 10.7(5) . . . . ?
C4 P4 C71 C72 119.7(5) . . . . ?
Ru1 P4 C71 C72 -118.1(4) . . . . ?
C76 C71 C72 C73 -0.6(9) . . . . ?
P4 C71 C72 C73 175.5(5) . . . . ?
C71 C72 C73 C74 0.3(12) . . . . ?
C72 C73 C74 C75 0.1(13) . . . . ?
C73 C74 C75 C76 -0.3(11) . . . . ?
C74 C75 C76 C71 0.0(9) . . . . ?
C72 C71 C76 C75 0.4(8) . . . . ?
P4 C71 C76 C75 -175.6(4) . . . . ?
C71 P4 C81 C86 111.1(7) . . . . ?
C4 P4 C81 C86 0.2(7) . . . . ?
Ru1 P4 C81 C86 -122.1(7) . . . . ?
C71 P4 C81 C82 -73.7(4) . . . . ?
C4 P4 C81 C82 175.5(4) . . . . ?
Ru1 P4 C81 C82 53.1(4) . . . . ?
C86 C81 C82 C83 -2.6(10) . . . . ?
P4 C81 C82 C83 -178.2(5) . . . . ?
C81 C82 C83 C84 0.2(12) . . . . ?
C82 C83 C84 C85 3.4(19) . . . . ?
C83 C84 C85 C86 -5(3) . . . . ?
C82 C81 C86 C85 1.5(16) . . . . ?
P4 C81 C86 C85 176.7(11) . . . . ?
C84 C85 C86 C81 2(2) . . . . ?
C1E N1 C1A C1B -0.2(7) . . . . ?
Ru1 N1 C1A C1B 174.8(4) . . . . ?
N1 C1A C1B C1C 1.4(8) . . . . ?
C1A C1B C1C C1D -2.0(8) . . . . ?
C1B C1C C1D C1E 1.6(8) . . . . ?
C1A N1 C1E C1D -0.3(6) . . . . ?
Ru1 N1 C1E C1D -176.0(4) . . . . ?
C1A N1 C1E C2E 177.0(4) . . . . ?
Ru1 N1 C1E C2E 1.3(5) . . . . ?
C1C C1D C1E N1 -0.4(7) . . . . ?
C1C C1D C1E C2E -177.6(5) . . . . ?
C2E N2 C2A C2B 1.8(7) . . . . ?
Ru1 N2 C2A C2B 169.0(4) . . . . ?
N2 C2A C2B C2C -3.3(9) . . . . ?
C2A C2B C2C C2D 3.2(11) . . . . ?
C2B C2C C2D C2E -1.8(11) . . . . ?
C2A N2 C2E C2D -0.3(7) . . . . ?
Ru1 N2 C2E C2D -168.9(4) . . . . ?
C2A N2 C2E C1E -179.3(4) . . . . ?
Ru1 N2 C2E C1E 12.1(5) . . . . ?
C2C C2D C2E N2 0.4(10) . . . . ?
C2C C2D C2E C1E 179.2(6) . . . . ?
N1 C1E C2E N2 -9.0(6) . . . . ?
C1D C1E C2E N2 168.3(4) . . . . ?
N1 C1E C2E C2D 172.1(5) . . . . ?
C1D C1E C2E C2D -10.6(8) . . . . ?
C3E N3 C3A C3B 3.2(7) . . . . ?
Ru1 N3 C3A C3B -170.5(4) . . . . ?
N3 C3A C3B C3C -2.3(9) . . . . ?
C3A C3B C3C C3D 0.7(10) . . . . ?
C3B C3C C3D C3E -0.1(11) . . . . ?
C3A N3 C3E C3D -2.5(7) . . . . ?
Ru1 N3 C3E C3D 171.9(5) . . . . ?
C3A N3 C3E C4E -179.3(4) . . . . ?
Ru1 N3 C3E C4E -4.9(5) . . . . ?
C3C C3D C3E N3 1.0(10) . . . . ?
C3C C3D C3E C4E 177.5(6) . . . . ?
C4E N4 C4A C4B -0.3(7) . . . . ?
Ru1 N4 C4A C4B -174.4(4) . . . . ?
N4 C4A C4B C4C 0.1(8) . . . . ?
C4A C4B C4C C4D 1.4(9) . . . . ?
C4B C4C C4D C4E -2.5(9) . . . . ?
C4A N4 C4E C4D -0.9(7) . . . . ?
Ru1 N4 C4E C4D 173.8(4) . . . . ?
C4A N4 C4E C3E 178.2(4) . . . . ?
Ru1 N4 C4E C3E -7.1(5) . . . . ?
C4C C4D C4E N4 2.4(9) . . . . ?
C4C C4D C4E C3E -176.7(5) . . . . ?
N3 C3E C4E N4 8.0(6) . . . . ?
C3D C3E C4E N4 -168.7(5) . . . . ?
N3 C3E C4E C4D -172.9(5) . . . . ?
C3D C3E C4E C4D 10.4(8) . . . . ?
