#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/27/4102725.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_4102725
loop_
_publ_author_name
'Shigeru Yamaguchi'
'Hiroshi Shinokubo'
'Atsuhiro Osuka'
_publ_section_title
;
 η2-Porphyrin Ru(II) π Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9992
_journal_page_last               9993
_journal_paper_doi               10.1021/ja104842h
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C94.5 H88 Cl8 F6 N8 O1.5 P Ru'
_chemical_formula_weight         1889.37
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.560(2)
_cell_angle_beta                 108.486(2)
_cell_angle_gamma                95.273(2)
_cell_formula_units_Z            2
_cell_length_a                   15.6211(15)
_cell_length_b                   16.9965(16)
_cell_length_c                   18.8231(17)
_cell_measurement_reflns_used    9641
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.20
_cell_volume                     4635.1(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0179
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            34970
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.16
_exptl_absorpt_coefficient_mu    0.480
_exptl_absorpt_correction_T_max  0.8693
_exptl_absorpt_correction_T_min  0.7615
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1944
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.30
_refine_diff_density_max         2.479
_refine_diff_density_min         -2.381
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1164
_refine_ls_number_reflns         22837
_refine_ls_number_restraints     113
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_gt           0.0814
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1459P)²+13.3521P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2320
_refine_ls_wR_factor_ref         0.2459
_reflns_number_gt                19368
_reflns_number_total             22837
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja104842h_si_001.cif
_cod_data_source_block           90713yamaguchi
_cod_original_formula_sum        'C94.50 H88 Cl8 F6 N8 O1.50 P Ru'
_cod_database_code               4102725
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
C1 C 0.6778(3) 0.8362(2) 0.2443(2) 0.0258(7) Uani 1 1 d . . .
C2 C 0.7441(3) 0.7819(2) 0.2407(2) 0.0267(7) Uani 1 1 d . . .
C3 C 0.7173(3) 0.7145(2) 0.2626(2) 0.0281(7) Uani 1 1 d . . .
H3 H 0.7478 0.6687 0.2677 0.034 Uiso 1 1 calc R . .
C4 C 0.6330(3) 0.7257(2) 0.2769(2) 0.0262(7) Uani 1 1 d . . .
C5 C 0.5787(3) 0.6637(2) 0.2930(2) 0.0270(7) Uani 1 1 d . . .
C6 C 0.4918(3) 0.6685(2) 0.2956(2) 0.0276(7) Uani 1 1 d . . .
C7 C 0.4318(3) 0.6067(2) 0.3077(2) 0.0310(8) Uani 1 1 d . . .
H7 H 0.4443 0.5540 0.3138 0.037 Uiso 1 1 calc R . .
C8 C 0.3548(3) 0.6356(2) 0.3091(2) 0.0319(8) Uani 1 1 d . . .
H8 H 0.3040 0.6071 0.3164 0.038 Uiso 1 1 calc R . .
C9 C 0.3633(3) 0.7182(2) 0.2973(2) 0.0303(8) Uani 1 1 d . . .
C10 C 0.3017(3) 0.7710(2) 0.2984(2) 0.0314(8) Uani 1 1 d . . .
C11 C 0.3161(3) 0.8544(2) 0.2932(2) 0.0318(8) Uani 1 1 d . . .
C12 C 0.2469(3) 0.9059(3) 0.2918(3) 0.0418(10) Uani 1 1 d . . .
H12 H 0.1862 0.8902 0.2901 0.050 Uiso 1 1 calc R . .
C13 C 0.2860(3) 0.9807(3) 0.2934(3) 0.0398(10) Uani 1 1 d . . .
H13 H 0.2585 1.0283 0.2947 0.048 Uiso 1 1 calc R . .
C14 C 0.3780(3) 0.9746(2) 0.2930(2) 0.0298(8) Uani 1 1 d . . .
C15 C 0.4408(3) 1.0395(2) 0.2946(2) 0.0273(7) Uani 1 1 d . . .
C16 C 0.5279(3) 1.0344(2) 0.28944(19) 0.0254(7) Uani 1 1 d . . .
C17 C 0.5942(3) 1.0967(2) 0.2893(2) 0.0284(7) Uani 1 1 d . . .
H17 H 0.5900 1.1526 0.2968 0.034 Uiso 1 1 calc R . .
C18 C 0.6658(3) 1.0627(2) 0.2764(2) 0.0275(7) Uani 1 1 d . . .
H18 H 0.7201 1.0907 0.2740 0.033 Uiso 1 1 calc R . .
C19 C 0.6437(3) 0.9784(2) 0.2675(2) 0.0253(7) Uani 1 1 d . . .
C20 C 0.6949(3) 0.9199(2) 0.2447(2) 0.0254(7) Uani 1 1 d . . .
H20 H 0.7438 0.9383 0.2287 0.031 Uiso 1 1 calc R . .
C21 C 0.6145(3) 0.5861(2) 0.3030(2) 0.0282(7) Uani 1 1 d . . .
C22 C 0.5739(3) 0.5173(2) 0.2471(2) 0.0311(8) Uani 1 1 d . . .
H22 H 0.5234 0.5206 0.2039 0.037 Uiso 1 1 calc R . .
C23 C 0.6058(3) 0.4441(2) 0.2536(2) 0.0327(8) Uani 1 1 d . . .
C24 C 0.6794(3) 0.4421(2) 0.3178(3) 0.0359(9) Uani 1 1 d . . .
H24 H 0.7027 0.3927 0.3227 0.043 Uiso 1 1 calc R . .
C25 C 0.7210(3) 0.5091(2) 0.3755(3) 0.0340(8) Uani 1 1 d . A .
C26 C 0.6871(3) 0.5817(2) 0.3669(2) 0.0304(8) Uani 1 1 d . . .
H26 H 0.7141 0.6283 0.4052 0.037 Uiso 1 1 calc R . .
C27 C 0.5604(4) 0.3696(2) 0.1896(3) 0.0405(10) Uani 1 1 d . . .
C28 C 0.5603(5) 0.2924(3) 0.2220(3) 0.0565(15) Uani 1 1 d . . .
H28A H 0.5287 0.2467 0.1806 0.085 Uiso 1 1 calc R . .
H28B H 0.5288 0.2969 0.2596 0.085 Uiso 1 1 calc R . .
H28C H 0.6234 0.2841 0.2466 0.085 Uiso 1 1 calc R . .
C29 C 0.4620(5) 0.3770(4) 0.1434(5) 0.093(3) Uani 1 1 d . . .
H29A H 0.4625 0.4197 0.1138 0.139 Uiso 1 1 calc R . .
H29B H 0.4279 0.3901 0.1782 0.139 Uiso 1 1 calc R . .
H29C H 0.4326 0.3258 0.1087 0.139 Uiso 1 1 calc R . .
C30 C 0.6140(6) 0.3639(4) 0.1345(3) 0.0634(17) Uani 1 1 d . . .
H30A H 0.6767 0.3566 0.1616 0.095 Uiso 1 1 calc R . .
H30B H 0.6146 0.4135 0.1138 0.095 Uiso 1 1 calc R . .
H30C H 0.5850 0.3179 0.0927 0.095 Uiso 1 1 calc R . .
C31 C 0.8001(3) 0.5056(3) 0.4480(3) 0.0438(11) Uani 1 1 d D . .
C32 C 0.8263(8) 0.4242(5) 0.4535(7) 0.079(4) Uani 0.715(11) 1 d PD A 5
H32A H 0.8779 0.4274 0.5005 0.118 Uiso 0.715(11) 1 calc PR A 5
H32B H 0.8438 0.4038 0.4094 0.118 Uiso 0.715(11) 1 calc PR A 5
H32C H 0.7744 0.3877 0.4542 0.118 Uiso 0.715(11) 1 calc PR A 5
C33 C 0.8815(5) 0.5677(6) 0.4563(5) 0.061(2) Uani 0.715(11) 1 d PD A 5
H33A H 0.8634 0.6215 0.4588 0.091 Uiso 0.715(11) 1 calc PR A 5
H33B H 0.9018 0.5553 0.4122 0.091 Uiso 0.715(11) 1 calc PR A 5
H33C H 0.9315 0.5662 0.5031 0.091 Uiso 0.715(11) 1 calc PR A 5
C34 C 0.7694(6) 0.5314(6) 0.5182(4) 0.057(2) Uani 0.715(11) 1 d PD A 5
H34A H 0.8161 0.5238 0.5646 0.085 Uiso 0.715(11) 1 calc PR A 5
H34B H 0.7116 0.4984 0.5114 0.085 Uiso 0.715(11) 1 calc PR A 5
H34C H 0.7613 0.5882 0.5225 0.085 Uiso 0.715(11) 1 calc PR A 5
C35 C 0.2168(3) 0.7396(2) 0.3122(2) 0.0324(8) Uani 1 1 d . . .
C36 C 0.1581(3) 0.6727(2) 0.2647(2) 0.0338(8) Uani 1 1 d . . .
H36 H 0.1685 0.6496 0.2195 0.041 Uiso 1 1 calc R . .
C37 C 0.0843(3) 0.6387(2) 0.2818(3) 0.0354(8) Uani 1 1 d . . .
C38 C 0.0676(3) 0.6767(3) 0.3465(3) 0.0367(9) Uani 1 1 d . . .
H38 H 0.0167 0.6547 0.3583 0.044 Uiso 1 1 calc R . .
C39 C 0.1233(3) 0.7459(3) 0.3941(3) 0.0364(9) Uani 1 1 d . . .
C40 C 0.1985(3) 0.7759(2) 0.3763(3) 0.0357(8) Uani 1 1 d . . .
H40 H 0.2382 0.8222 0.4086 0.043 Uiso 1 1 calc R . .
C41 C 0.0256(3) 0.5602(3) 0.2314(3) 0.0427(10) Uani 1 1 d . . .
C42 C 0.0010(4) 0.5661(4) 0.1468(3) 0.0602(15) Uani 1 1 d . . .
H42A H -0.0339 0.5150 0.1151 0.090 Uiso 1 1 calc R . .
H42B H 0.0570 0.5777 0.1350 0.090 Uiso 1 1 calc R . .
H42C H -0.0359 0.6094 0.1364 0.090 Uiso 1 1 calc R . .
C43 C -0.0620(5) 0.5404(4) 0.2476(5) 0.082(2) Uani 1 1 d . . .
H43A H -0.0958 0.5862 0.2434 0.123 Uiso 1 1 calc R . .
H43B H -0.0475 0.5290 0.2993 0.123 Uiso 1 1 calc R . .
H43C H -0.0993 0.4931 0.2107 0.123 Uiso 1 1 calc R . .
C44 C 0.0837(4) 0.4914(3) 0.2454(3) 0.0539(13) Uani 1 1 d . . .
H44A H 0.0981 0.4847 0.2986 0.081 Uiso 1 1 calc R . .
H44B H 0.1405 0.5047 0.2351 0.081 Uiso 1 1 calc R . .
H44C H 0.0493 0.4413 0.2114 0.081 Uiso 1 1 calc R . .
C45 C 0.1036(4) 0.7925(3) 0.4626(3) 0.0461(11) Uani 1 1 d . . .
C46 C 0.0229(5) 0.7495(4) 0.4769(4) 0.0632(16) Uani 1 1 d . . .
H46A H 0.0370 0.6976 0.4904 0.095 Uiso 1 1 calc R . .
H46B H -0.0308 0.7407 0.4306 0.095 Uiso 1 1 calc R . .
H46C H 0.0104 0.7824 0.5188 0.095 Uiso 1 1 calc R . .
C47 C 0.1864(5) 0.8043(4) 0.5350(3) 0.0636(16) Uani 1 1 d . . .
H47A H 0.1735 0.8361 0.5772 0.095 Uiso 1 1 calc R . .
H47B H 0.2392 0.8327 0.5270 0.095 Uiso 1 1 calc R . .
H47C H 0.1999 0.7518 0.5472 0.095 Uiso 1 1 calc R . .
C48 C 0.0838(5) 0.8757(3) 0.4450(4) 0.0639(16) Uani 1 1 d . . .
H48A H 0.0313 0.8692 0.3981 0.096 Uiso 1 1 calc R . .
H48B H 0.1373 0.9044 0.4384 0.096 Uiso 1 1 calc R . .
H48C H 0.0701 0.9066 0.4873 0.096 Uiso 1 1 calc R . .
C49 C 0.4136(3) 1.1221(2) 0.3015(2) 0.0277(7) Uani 1 1 d . . .
C50 C 0.3381(3) 1.1393(2) 0.2463(2) 0.0291(7) Uani 1 1 d . . .
H50 H 0.3058 1.0995 0.2023 0.035 Uiso 1 1 calc R . .
C51 C 0.3091(3) 1.2148(2) 0.2547(2) 0.0299(8) Uani 1 1 d . . .
C52 C 0.3594(3) 1.2720(2) 0.3186(2) 0.0320(8) Uani 1 1 d . . .
H52 H 0.3396 1.3230 0.3253 0.038 Uiso 1 1 calc R . .
C53 C 0.4378(3) 1.2580(2) 0.3735(2) 0.0309(8) Uani 1 1 d . . .
C54 C 0.4635(3) 1.1818(2) 0.3648(2) 0.0302(8) Uani 1 1 d . . .
H54 H 0.5155 1.1702 0.4022 0.036 Uiso 1 1 calc R . .
C55 C 0.2218(3) 1.2289(3) 0.1957(2) 0.0345(8) Uani 1 1 d . . .
C56 C 0.2010(4) 1.3146(3) 0.2125(3) 0.0496(12) Uani 1 1 d . . .
H56A H 0.2534 1.3532 0.2158 0.074 Uiso 1 1 calc R . .
H56B H 0.1894 1.3233 0.2610 0.074 Uiso 1 1 calc R . .
H56C H 0.1471 1.3222 0.1715 0.074 Uiso 1 1 calc R . .
C57 C 0.2289(4) 1.2137(4) 0.1160(3) 0.0492(12) Uani 1 1 d . . .
H57A H 0.1738 1.2261 0.0793 0.074 Uiso 1 1 calc R . .
H57B H 0.2349 1.1572 0.1019 0.074 Uiso 1 1 calc R . .
H57C H 0.2824 1.2482 0.1155 0.074 Uiso 1 1 calc R . .
C58 C 0.1411(3) 1.1695(3) 0.1964(3) 0.0479(11) Uani 1 1 d . . .
H58A H 0.1365 1.1775 0.2476 0.072 Uiso 1 1 calc R . .
H58B H 0.1513 1.1142 0.1822 0.072 Uiso 1 1 calc R . .
H58C H 0.0843 1.1791 0.1598 0.072 Uiso 1 1 calc R . .
C59 C 0.4905(3) 1.3246(3) 0.4424(3) 0.0387(9) Uani 1 1 d . . .
C60 C 0.4342(4) 1.3345(4) 0.4960(3) 0.0578(14) Uani 1 1 d . . .
H60A H 0.4629 1.3814 0.5368 0.087 Uiso 1 1 calc R . .
H60B H 0.4315 1.2862 0.5184 0.087 Uiso 1 1 calc R . .
H60C H 0.3722 1.3421 0.4671 0.087 Uiso 1 1 calc R . .
C61 C 0.5843(4) 1.3047(4) 0.4862(4) 0.0608(16) Uani 1 1 d . . .
H61A H 0.6179 1.2922 0.4510 0.091 Uiso 1 1 calc R . .
H61B H 0.5763 1.2582 0.5098 0.091 Uiso 1 1 calc R . .
H61C H 0.6187 1.3511 0.5260 0.091 Uiso 1 1 calc R . .
C62 C 0.5055(5) 1.4047(3) 0.4171(3) 0.0554(13) Uani 1 1 d . . .
H62A H 0.5442 1.4451 0.4611 0.083 Uiso 1 1 calc R . .
H62B H 0.4465 1.4228 0.3954 0.083 Uiso 1 1 calc R . .
H62C H 0.5354 1.3977 0.3785 0.083 Uiso 1 1 calc R . .
C63 C 0.8101(3) 0.7953(2) 0.2017(2) 0.0283(7) Uani 1 1 d . . .
C64 C 0.8962(3) 0.7727(2) 0.2213(3) 0.0373(9) Uani 1 1 d . . .
H64 H 0.9188 0.7500 0.2656 0.045 Uiso 1 1 calc R . .
C65 C 0.9491(3) 0.7836(3) 0.1761(3) 0.0434(11) Uani 1 1 d . . .
H65 H 1.0088 0.7694 0.1895 0.052 Uiso 1 1 calc R . .
C66 C 0.9143(3) 0.8152(3) 0.1111(3) 0.0403(10) Uani 1 1 d . . .
H66 H 0.9491 0.8224 0.0788 0.048 Uiso 1 1 calc R . .
C67 C 0.8267(3) 0.8364(2) 0.0941(3) 0.0323(8) Uani 1 1 d . . .
H67 H 0.8024 0.8579 0.0493 0.039 Uiso 1 1 calc R . .
C68 C 0.4518(3) 0.8317(2) 0.1035(2) 0.0263(7) Uani 1 1 d . . .
C69 C 0.3689(3) 0.8537(3) 0.1030(2) 0.0319(8) Uani 1 1 d . . .
H69 H 0.3212 0.8151 0.1035 0.038 Uiso 1 1 calc R . .
C70 C 0.3565(3) 0.9341(3) 0.1017(2) 0.0355(9) Uani 1 1 d . . .
H70 H 0.3000 0.9504 0.1020 0.043 Uiso 1 1 calc R . .
C71 C 0.4256(3) 0.9900(3) 0.1000(2) 0.0318(8) Uani 1 1 d . . .
H71 H 0.4164 1.0442 0.0976 0.038 Uiso 1 1 calc R . .
C72 C 0.5088(3) 0.9656(2) 0.1018(2) 0.0262(7) Uani 1 1 d . . .
C73 C 0.4767(3) 0.7501(2) 0.0984(2) 0.0269(7) Uani 1 1 d . . .
C74 C 0.4150(3) 0.6813(3) 0.0866(2) 0.0329(8) Uani 1 1 d . . .
H74 H 0.3545 0.6853 0.0859 0.040 Uiso 1 1 calc R . .
C75 C 0.4428(3) 0.6064(3) 0.0757(2) 0.0369(9) Uani 1 1 d . . .
H75 H 0.4020 0.5586 0.0683 0.044 Uiso 1 1 calc R . .
C76 C 0.5309(3) 0.6029(2) 0.0758(2) 0.0337(8) Uani 1 1 d . . .
H76 H 0.5509 0.5524 0.0669 0.040 Uiso 1 1 calc R . .
C77 C 0.5898(3) 0.6737(2) 0.0892(2) 0.0288(7) Uani 1 1 d . . .
H77 H 0.6504 0.6707 0.0897 0.035 Uiso 1 1 calc R . .
C78 C 0.5902(3) 1.0152(2) 0.1004(2) 0.0265(7) Uani 1 1 d . . .
C79 C 0.5917(3) 1.0948(2) 0.0894(2) 0.0311(8) Uani 1 1 d . . .
H79 H 0.5386 1.1199 0.0832 0.037 Uiso 1 1 calc R . .
C80 C 0.6704(3) 1.1366(2) 0.0876(2) 0.0366(9) Uani 1 1 d . . .
H80 H 0.6720 1.1905 0.0796 0.044 Uiso 1 1 calc R . .
C81 C 0.7472(3) 1.0991(3) 0.0977(3) 0.0390(9) Uani 1 1 d . . .
H81 H 0.8026 1.1271 0.0974 0.047 Uiso 1 1 calc R . .
C82 C 0.7420(3) 1.0204(2) 0.1082(2) 0.0328(8) Uani 1 1 d . . .
H82 H 0.7948 0.9947 0.1146 0.039 Uiso 1 1 calc R . .
C3I C 0.9574(7) 0.0530(6) 0.1958(6) 0.057(3) Uiso 0.603(12) 1 d P B 1
C1I C 0.975(6) 0.066(5) 0.322(5) 0.32(3) Uiso 0.603(12) 1 d P B 1
C2I C 0.9664(10) 0.0121(9) 0.2572(9) 0.084(4) Uiso 0.603(12) 1 d P B 1
O1I O 1.0495(8) 0.0036(7) 0.2848(7) 0.097(4) Uiso 0.603(12) 1 d P B 1
C1S C 0.1620(4) 0.4580(4) 0.0573(3) 0.0587(15) Uani 1 1 d . . .
H1S1 H 0.1196 0.4309 0.0785 0.070 Uiso 1 1 calc R . .
H1S2 H 0.1288 0.4942 0.0253 0.070 Uiso 1 1 calc R . .
C2S C 0.1927(5) 0.3967(4) 0.0095(4) 0.0679(18) Uani 1 1 d . . .
H2S1 H 0.1391 0.3581 -0.0250 0.082 Uiso 1 1 calc R . .
H2S2 H 0.2344 0.3665 0.0428 0.082 Uiso 1 1 calc R . .
C3S C 0.8721(9) 0.2985(5) 0.2311(6) 0.101(3) Uani 1 1 d U . .
C4S C 0.9531(8) 0.2442(10) 0.2303(7) 0.134(4) Uani 1 1 d U . .
C5S C 0.5314(9) 0.9724(9) 0.4942(6) 0.132(5) Uani 1 1 d . . .
C10S C -0.0131(13) 0.0389(10) 0.9959(11) 0.159(6) Uiso 1 1 d . . .
C11S C -0.0334(12) 0.0329(11) 0.9129(11) 0.159(6) Uiso 1 1 d . . .
C12S C 0.2673(13) 0.1463(12) 0.4492(12) 0.077(5) Uiso 0.424(8) 1 d PD C 3
C13S C 0.212(6) 0.140(6) 0.501(5) 0.35(5) Uiso 0.424(8) 1 d PD C 3
Cl8 Cl 0.1409(6) 0.0909(5) 0.5711(4) 0.110(2) Uiso 0.424(8) 1 d P C 3
Cl9 Cl 0.1952(4) 0.2085(3) 0.4348(3) 0.0869(19) Uiso 0.424(8) 1 d PD C 3
C4I C 0.1695(8) 0.1069(6) 0.5582(5) 0.0392(18) Uiso 0.576(8) 1 d P C 4
C5I C 0.2439(8) 0.1774(7) 0.4307(6) 0.054(2) Uiso 0.576(8) 1 d P C 4
C6I C 0.2777(15) 0.1506(12) 0.5342(12) 0.105(5) Uiso 0.576(8) 1 d P C 4
O2I O 0.2031(9) 0.0986(8) 0.5569(7) 0.094(4) Uiso 0.576(8) 1 d P C 4
O1T O 0.9294(14) 0.0213(13) 0.3604(12) 0.117(7) Uiso 0.397(12) 1 d P B 2
C1T C 0.8879(15) 0.0510(14) 0.2440(12) 0.087(6) Uiso 0.397(12) 1 d PD B 2
C2T C 0.9448(12) 0.0645(11) 0.3191(10) 0.059(4) Uiso 0.397(12) 1 d PD B 2
C3T C 1.041(6) 0.06(2) 0.365(6) 0.9(3) Uiso 0.397(12) 1 d PD B 2
Cl1 Cl 0.61446(6) 0.82893(5) -0.01411(5) 0.02839(19) Uani 1 1 d . . .
Cl2 Cl 0.25726(10) 0.51617(9) 0.13368(8) 0.0564(3) Uani 1 1 d . . .
Cl3 Cl 0.25023(10) 0.44240(11) -0.04621(9) 0.0678(4) Uani 1 1 d . . .
Cl5 Cl 0.8111(2) 0.25238(16) 0.27984(17) 0.1028(7) Uani 1 1 d U . .
Cl6 Cl 1.0355(3) 0.3006(2) 0.3389(2) 0.1406(12) Uani 1 1 d U . .
Cl7 Cl 0.6235(2) 1.0468(2) 0.48971(16) 0.1376(13) Uani 1 1 d . . .
Cl10 Cl 0.1168(9) -0.0022(8) 1.0077(8) 0.378(6) Uiso 1 1 d . . .
F1 F 0.8676(7) 0.1999(6) -0.0577(6) 0.114(4) Uani 0.675(12) 1 d PDU D 7
F2 F 0.9930(9) 0.2829(9) -0.0072(14) 0.191(9) Uani 0.675(12) 1 d PD D 7
F3 F 0.9387(11) 0.2215(7) 0.0616(7) 0.147(5) Uani 0.675(12) 1 d PD D 7
F4 F 0.9359(7) 0.3467(6) 0.0804(5) 0.108(4) Uani 0.675(12) 1 d PD D 7
F5 F 0.8293(8) 0.3185(9) -0.0539(8) 0.153(6) Uani 0.675(12) 1 d PD D 7
F6 F 0.8044(6) 0.2736(11) 0.0203(9) 0.149(7) Uani 0.675(12) 1 d PD D 7
N1 N 0.6099(2) 0.79960(18) 0.26723(17) 0.0254(6) Uani 1 1 d . . .
N2 N 0.4472(2) 0.73442(18) 0.28905(18) 0.0278(6) Uani 1 1 d . . .
H2 H 0.4692 0.7804 0.2808 0.033 Uiso 1 1 calc R . .
N3 N 0.3942(2) 0.89539(18) 0.29227(18) 0.0278(6) Uani 1 1 d . . .
N4 N 0.5616(2) 0.96328(17) 0.27711(17) 0.0239(6) Uani 1 1 d . . .
H4 H 0.5341 0.9153 0.2757 0.029 Uiso 1 1 calc R . .
N7 N 0.5643(2) 0.74648(18) 0.10140(17) 0.0247(6) Uani 1 1 d . . .
N6 N 0.5201(2) 0.88789(18) 0.10563(16) 0.0234(6) Uani 1 1 d . . .
N8 N 0.6656(2) 0.97856(19) 0.10973(18) 0.0268(6) Uani 1 1 d . . .
N5 N 0.7753(2) 0.82765(18) 0.13854(19) 0.0260(6) Uani 1 1 d . . .
P1 P 0.89950(9) 0.28090(9) 0.00574(9) 0.0522(3) Uani 1 1 d D . .
Ru1 Ru 0.641558(18) 0.857895(15) 0.118812(15) 0.02164(10) Uani 1 1 d . . .
C33T C 0.8394(19) 0.5805(14) 0.5017(15) 0.078(8) Uani 0.285(11) 1 d PDU A 6
H33D H 0.7927 0.6159 0.4984 0.117 Uiso 0.285(11) 1 calc PR A 6
H33E H 0.8901 0.6069 0.4895 0.117 Uiso 0.285(11) 1 calc PR A 6
H33F H 0.8620 0.5695 0.5535 0.117 Uiso 0.285(11) 1 calc PR A 6
C32T C 0.8750(19) 0.463(2) 0.4211(18) 0.086(8) Uani 0.285(11) 1 d PDU A 6
H32D H 0.8996 0.4973 0.3923 0.129 Uiso 0.285(11) 1 calc PR A 6
H32E H 0.8466 0.4109 0.3886 0.129 Uiso 0.285(11) 1 calc PR A 6
H32F H 0.9245 0.4561 0.4659 0.129 Uiso 0.285(11) 1 calc PR A 6
C34T C 0.766(2) 0.4470(19) 0.4888(18) 0.088(9) Uani 0.285(11) 1 d PDU A 6
H34D H 0.8170 0.4223 0.5177 0.132 Uiso 0.285(11) 1 calc PR A 6
H34E H 0.7196 0.4050 0.4515 0.132 Uiso 0.285(11) 1 calc PR A 6
H34F H 0.7392 0.4753 0.5239 0.132 Uiso 0.285(11) 1 calc PR A 6
F2T F 0.9882(12) 0.255(2) 0.049(2) 0.30(4) Uani 0.325(12) 1 d PD D 8
F1T F 0.8208(12) 0.2513(15) 0.0306(13) 0.088(6) Uani 0.325(12) 1 d PDU D 8
F3T F 0.9207(19) 0.3713(5) 0.020(2) 0.153(10) Uani 0.325(12) 1 d PDU D 8
F6T F 0.9705(18) 0.3262(19) -0.0184(19) 0.147(9) Uani 0.325(12) 1 d PDU D 8
F4T F 0.8528(18) 0.2074(13) 0.0212(17) 0.139(9) Uani 0.325(12) 1 d PDU D 8
F5T F 0.856(3) 0.256(3) -0.0794(5) 0.20(2) Uani 0.325(12) 1 d PD D 8
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'
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
N1 C1 C20 124.9(3) . .
N1 C1 C2 110.0(3) . .
C20 C1 C2 123.1(4) . .
N1 C1 Ru1 119.4(2) . .
C20 C1 Ru1 70.3(2) . .
C2 C1 Ru1 96.9(2) . .
C3 C2 C1 106.8(3) . .
C3 C2 C63 129.3(3) . .
C1 C2 C63 122.1(3) . .
C2 C3 C4 106.6(3) . .
C2 C3 H3 126.7 . .
C4 C3 H3 126.7 . .
N1 C4 C5 125.1(3) . .
N1 C4 C3 111.8(3) . .
C5 C4 C3 123.0(3) . .
C6 C5 C4 124.1(3) . .
C6 C5 C21 117.3(3) . .
C4 C5 C21 118.4(3) . .
N2 C6 C5 126.4(3) . .
N2 C6 C7 106.7(3) . .
C5 C6 C7 126.8(3) . .
C8 C7 C6 108.8(3) . .
C8 C7 H7 125.6 . .
C6 C7 H7 125.6 . .
C7 C8 C9 107.8(4) . .
C7 C8 H8 126.1 . .
C9 C8 H8 126.1 . .
N2 C9 C10 126.9(4) . .
N2 C9 C8 106.3(3) . .
C10 C9 C8 126.7(4) . .
C9 C10 C11 125.0(4) . .
C9 C10 C35 116.5(3) . .
C11 C10 C35 118.3(3) . .
N3 C11 C10 126.0(4) . .
N3 C11 C12 111.8(3) . .
C10 C11 C12 122.2(4) . .
C13 C12 C11 106.3(4) . .
C13 C12 H12 126.9 . .
C11 C12 H12 126.9 . .
C12 C13 C14 106.9(4) . .
C12 C13 H13 126.5 . .
C14 C13 H13 126.5 . .
N3 C14 C15 125.6(4) . .
N3 C14 C13 109.9(3) . .
C15 C14 C13 124.5(3) . .
C14 C15 C16 125.5(3) . .
C14 C15 C49 118.1(3) . .
C16 C15 C49 116.4(3) . .
N4 C16 C15 124.4(3) . .
N4 C16 C17 106.6(3) . .
C15 C16 C17 128.8(3) . .
C18 C17 C16 108.4(3) . .
C18 C17 H17 125.8 . .
C16 C17 H17 125.8 . .
C17 C18 C19 107.3(3) . .
C17 C18 H18 126.4 . .
C19 C18 H18 126.4 . .
N4 C19 C18 107.8(3) . .
N4 C19 C20 126.4(3) . .
C18 C19 C20 125.5(4) . .
C1 C20 C19 124.7(4) . .
C1 C20 Ru1 74.0(2) . .
C19 C20 Ru1 116.5(2) . .
C1 C20 H20 117.6 . .
C19 C20 H20 117.6 . .
Ru1 C20 H20 79.4 . .
C26 C21 C22 119.7(3) . .
C26 C21 C5 120.8(3) . .
C22 C21 C5 119.4(3) . .
C23 C22 C21 121.4(4) . .
C23 C22 H22 119.3 . .
C21 C22 H22 119.3 . .
C24 C23 C22 117.3(4) . .
C24 C23 C27 122.8(4) . .
C22 C23 C27 119.8(4) . .
C23 C24 C25 123.1(4) . .
C23 C24 H24 118.4 . .
C25 C24 H24 118.4 . .
C24 C25 C26 117.9(4) . .
C24 C25 C31 122.8(4) . .
C26 C25 C31 119.3(4) . .
C21 C26 C25 120.6(4) . .
C21 C26 H26 119.7 . .
C25 C26 H26 119.7 . .
C30 C27 C28 109.1(4) . .
C30 C27 C29 107.1(6) . .
C28 C27 C29 109.0(5) . .
C30 C27 C23 108.4(4) . .
C28 C27 C23 111.3(4) . .
C29 C27 C23 111.9(4) . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C27 C29 H29A 109.5 . .
C27 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C27 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C27 C30 H30A 109.5 . .
C27 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C27 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C33T C31 C32 128.4(12) . .
C33T C31 C34T 108.1(19) . .
C32 C31 C34T 54.3(14) . .
C33T C31 C33 49.2(13) . .
C32 C31 C33 111.9(7) . .
C34T C31 C33 142.6(13) . .
C33T C31 C25 117.0(11) . .
C32 C31 C25 114.6(5) . .
C34T C31 C25 107.6(13) . .
C33 C31 C25 109.5(4) . .
C33T C31 C34 57.6(14) . .
C32 C31 C34 105.8(7) . .
C34T C31 C34 56.4(14) . .
C33 C31 C34 106.4(6) . .
C25 C31 C34 108.1(4) . .
C33T C31 C32T 112.2(18) . .
C32 C31 C32T 50.0(13) . .
C34T C31 C32T 104.1(19) . .
C33 C31 C32T 69.3(14) . .
C25 C31 C32T 107.0(12) . .
C34 C31 C32T 143.8(13) . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
C31 C33 H33A 109.5 . .
C31 C33 H33B 109.5 . .
C31 C33 H33C 109.5 . .
C31 C34 H34A 109.5 . .
C31 C34 H34B 109.5 . .
C31 C34 H34C 109.5 . .
C36 C35 C40 119.1(4) . .
C36 C35 C10 121.3(4) . .
C40 C35 C10 119.5(4) . .
C35 C36 C37 121.3(4) . .
C35 C36 H36 119.4 . .
C37 C36 H36 119.4 . .
C36 C37 C38 118.1(4) . .
C36 C37 C41 119.7(4) . .
C38 C37 C41 122.1(4) . .
C39 C38 C37 122.1(4) . .
C39 C38 H38 119.0 . .
C37 C38 H38 119.0 . .
C40 C39 C38 117.7(4) . .
C40 C39 C45 118.7(4) . .
C38 C39 C45 123.5(4) . .
C39 C40 C35 121.6(4) . .
C39 C40 H40 119.2 . .
C35 C40 H40 119.2 . .
C43 C41 C42 108.3(5) . .
C43 C41 C37 113.0(4) . .
C42 C41 C37 110.0(4) . .
C43 C41 C44 109.8(5) . .
C42 C41 C44 107.8(5) . .
C37 C41 C44 107.8(4) . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C41 C43 H43A 109.5 . .
C41 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C41 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C41 C44 H44A 109.5 . .
C41 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C41 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C46 C45 C47 108.4(5) . .
C46 C45 C48 109.8(5) . .
C47 C45 C48 108.4(5) . .
C46 C45 C39 112.0(4) . .
C47 C45 C39 110.8(5) . .
C48 C45 C39 107.5(4) . .
C45 C46 H46A 109.5 . .
C45 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C45 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C45 C47 H47A 109.5 . .
C45 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C45 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C45 C48 H48A 109.5 . .
C45 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C45 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C50 C49 C54 119.7(3) . .
C50 C49 C15 120.5(3) . .
C54 C49 C15 119.8(3) . .
C49 C50 C51 120.8(4) . .
C49 C50 H50 119.6 . .
C51 C50 H50 119.6 . .
C52 C51 C50 118.0(4) . .
C52 C51 C55 123.0(3) . .
C50 C51 C55 119.0(4) . .
C51 C52 C53 122.8(3) . .
C51 C52 H52 118.6 . .
C53 C52 H52 118.6 . .
C54 C53 C52 117.9(4) . .
C54 C53 C59 122.1(4) . .
C52 C53 C59 119.9(3) . .
C53 C54 C49 120.8(4) . .
C53 C54 H54 119.6 . .
C49 C54 H54 119.6 . .
C57 C55 C51 110.6(4) . .
C57 C55 C56 108.4(4) . .
C51 C55 C56 112.2(4) . .
C57 C55 C58 108.4(4) . .
C51 C55 C58 108.7(4) . .
C56 C55 C58 108.4(4) . .
C55 C56 H56A 109.5 . .
C55 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C55 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C55 C57 H57A 109.5 . .
C55 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C55 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C55 C58 H58A 109.5 . .
C55 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C55 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C62 C59 C61 107.9(5) . .
C62 C59 C53 110.8(4) . .
C61 C59 C53 111.8(4) . .
C62 C59 C60 108.7(4) . .
C61 C59 C60 109.1(5) . .
C53 C59 C60 108.5(4) . .
C59 C60 H60A 109.5 . .
C59 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C59 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
C59 C61 H61A 109.5 . .
C59 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
C59 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
C59 C62 H62A 109.5 . .
C59 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
C59 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
N5 C63 C64 121.9(4) . .
N5 C63 C2 112.5(3) . .
C64 C63 C2 125.4(4) . .
C65 C64 C63 119.4(4) . .
C65 C64 H64 120.3 . .
C63 C64 H64 120.3 . .
C64 C65 C66 119.4(4) . .
C64 C65 H65 120.3 . .
C66 C65 H65 120.3 . .
C65 C66 C67 118.5(4) . .
C65 C66 H66 120.8 . .
C67 C66 H66 120.8 . .
N5 C67 C66 122.7(4) . .
N5 C67 H67 118.7 . .
C66 C67 H67 118.7 . .
N6 C68 C69 119.9(4) . .
N6 C68 C73 112.6(3) . .
C69 C68 C73 127.5(4) . .
C68 C69 C70 118.6(4) . .
C68 C69 H69 120.7 . .
C70 C69 H69 120.7 . .
C71 C70 C69 120.6(4) . .
C71 C70 H70 119.7 . .
C69 C70 H70 119.7 . .
C70 C71 C72 118.9(4) . .
C70 C71 H71 120.5 . .
C72 C71 H71 120.5 . .
N6 C72 C71 119.3(4) . .
N6 C72 C78 113.4(3) . .
C71 C72 C78 127.3(3) . .
N7 C73 C74 121.9(4) . .
N7 C73 C68 114.6(3) . .
C74 C73 C68 123.4(4) . .
C73 C74 C75 119.2(4) . .
C73 C74 H74 120.4 . .
C75 C74 H74 120.4 . .
C76 C75 C74 118.8(4) . .
C76 C75 H75 120.6 . .
C74 C75 H75 120.6 . .
C75 C76 C77 119.3(4) . .
C75 C76 H76 120.3 . .
C77 C76 H76 120.3 . .
N7 C77 C76 122.4(4) . .
N7 C77 H77 118.8 . .
C76 C77 H77 118.8 . .
N8 C78 C79 120.9(4) . .
N8 C78 C72 115.7(3) . .
C79 C78 C72 123.5(3) . .
C80 C79 C78 119.7(4) . .
C80 C79 H79 120.1 . .
C78 C79 H79 120.1 . .
C79 C80 C81 119.1(4) . .
C79 C80 H80 120.5 . .
C81 C80 H80 120.5 . .
C82 C81 C80 118.9(4) . .
C82 C81 H81 120.6 . .
C80 C81 H81 120.6 . .
N8 C82 C81 122.8(4) . .
N8 C82 H82 118.6 . .
C81 C82 H82 118.6 . .
C2I C1I O1I 43(2) . .
O1I C2I C1I 90(4) . .
O1I C2I C3I 107.8(13) . .
C1I C2I C3I 109(4) . .
C2I O1I C1I 47(3) . .
C2S C1S Cl2 110.9(4) . .
C2S C1S H1S1 109.5 . .
Cl2 C1S H1S1 109.5 . .
C2S C1S H1S2 109.5 . .
Cl2 C1S H1S2 109.5 . .
H1S1 C1S H1S2 108.0 . .
C1S C2S Cl3 111.4(4) . .
C1S C2S H2S1 109.3 . .
Cl3 C2S H2S1 109.3 . .
C1S C2S H2S2 109.3 . .
Cl3 C2S H2S2 109.3 . .
H2S1 C2S H2S2 108.0 . .
C4S C3S Cl5 105.0(7) . .
C3S C4S Cl6 93.1(8) . .
C5S C5S Cl7 98.6(14) 2_676 .
C10S C10S C11S 99.7(19) 2_557 .
C10S C10S Cl10 88.3(16) 2_557 2_557
C11S C10S Cl10 97.1(14) . 2_557
C10S C10S Cl10 50.1(12) 2_557 .
C11S C10S Cl10 91.0(11) . .
Cl10 C10S Cl10 138.4(10) 2_557 .
C13S C12S Cl9 71(4) . .
C12S C13S Cl8 161(7) . .
O2I C4I C6I 39.8(19) . .
O2I C6I C5I 119.2(13) . .
O2I C6I C4I 13.0(6) . .
C5I C6I C4I 112.4(11) . .
C4I O2I C6I 127(2) . .
C2T O1T C3T 54(7) . .
O1T C2T C1T 119(2) . .
O1T C2T C3T 84(10) . .
C1T C2T C3T 141(5) . .
C2T C3T O1T 42(4) . .
C10S Cl10 C10S 41.6(10) 2_557 .
C4 N1 C1 104.8(3) . .
C6 N2 C9 110.3(3) . .
C6 N2 H2 124.9 . .
C9 N2 H2 124.9 . .
C11 N3 C14 105.1(3) . .
C19 N4 C16 109.9(3) . .
C19 N4 H4 125.1 . .
C16 N4 H4 125.1 . .
C77 N7 C73 118.3(3) . .
C77 N7 Ru1 127.5(3) . .
C73 N7 Ru1 114.0(2) . .
C68 N6 C72 122.5(3) . .
C68 N6 Ru1 119.1(2) . .
C72 N6 Ru1 118.3(3) . .
C82 N8 C78 118.6(3) . .
C82 N8 Ru1 128.7(3) . .
C78 N8 Ru1 112.6(3) . .
C67 N5 C63 118.1(3) . .
C67 N5 Ru1 126.1(3) . .
C63 N5 Ru1 115.8(3) . .
F4T P1 F5T 93.5(15) . .
F4T P1 F2T 86.8(15) . .
F5T P1 F2T 122(3) . .
F4T P1 F3T 148.5(19) . .
F5T P1 F3T 105(2) . .
F2T P1 F3T 104.0(17) . .
F4T P1 F6T 154(2) . .
F5T P1 F6T 80.9(18) . .
F2T P1 F6T 75.4(18) . .
F3T P1 F6T 56.0(18) . .
F4T P1 F1T 37.1(13) . .
F5T P1 F1T 100.0(16) . .
F2T P1 F1T 112.9(16) . .
F3T P1 F1T 113.2(16) . .
F6T P1 F1T 168.6(17) . .
F4T P1 F2 122.3(15) . .
F5T P1 F2 87(2) . .
F2T P1 F2 47.5(16) . .
F3T P1 F2 84.6(13) . .
F6T P1 F2 32.9(13) . .
F1T P1 F2 158.1(13) . .
F4T P1 F5 110.1(12) . .
F5T P1 F5 48(2) . .
F2T P1 F5 159.8(15) . .
F3T P1 F5 67.5(13) . .
F6T P1 F5 85.0(15) . .
F1T P1 F5 87.1(10) . .
F2 P1 F5 112.4(11) . .
F4T P1 F4 109.3(13) . .
F5T P1 F4 151.4(19) . .
F2T P1 F4 77.5(17) . .
F3T P1 F4 47.2(13) . .
F6T P1 F4 85.1(13) . .
F1T P1 F4 89.1(10) . .
F2 P1 F4 94.7(8) . .
F5 P1 F4 105.7(8) . .
F4T P1 F3 49.5(10) . .
F5T P1 F3 124.5(19) . .
F2T P1 F3 38.9(11) . .
F3T P1 F3 128.5(15) . .
F6T P1 F3 114.2(15) . .
F1T P1 F3 74.8(11) . .
F2 P1 F3 84.1(11) . .
F5 P1 F3 159.5(8) . .
F4 P1 F3 84.0(7) . .
F4T P1 F6 54.2(14) . .
F5T P1 F6 93.6(18) . .
F2T P1 F6 129.8(16) . .
F3T P1 F6 98.5(14) . .
F6T P1 F6 150.6(15) . .
F1T P1 F6 18.5(11) . .
F2 P1 F6 176.6(10) . .
F5 P1 F6 70.3(8) . .
F4 P1 F6 86.5(7) . .
F3 P1 F6 92.8(9) . .
F4T P1 F1 60.3(13) . .
F5T P1 F1 41.4(16) . .
F2T P1 F1 93.8(17) . .
F3T P1 F1 145.4(16) . .
F6T P1 F1 101.9(14) . .
F1T P1 F1 85.7(11) . .
F2 P1 F1 86.0(7) . .
F5 P1 F1 85.7(7) . .
F4 P1 F1 167.2(7) . .
F3 P1 F1 83.3(7) . .
F6 P1 F1 92.1(7) . .
N6 Ru1 N7 78.71(13) . .
N6 Ru1 N8 79.74(13) . .
N7 Ru1 N8 156.03(13) . .
N6 Ru1 N5 177.37(12) . .
N7 Ru1 N5 102.09(12) . .
N8 Ru1 N5 99.91(12) . .
N6 Ru1 C20 91.74(12) . .
N7 Ru1 C20 112.29(12) . .
N8 Ru1 C20 78.68(12) . .
N5 Ru1 C20 85.64(13) . .
N6 Ru1 C1 98.36(12) . .
N7 Ru1 C1 79.21(12) . .
N8 Ru1 C1 114.37(12) . .
N5 Ru1 C1 79.39(13) . .
C20 Ru1 C1 35.69(12) . .
N6 Ru1 Cl1 93.21(9) . .
N7 Ru1 Cl1 85.28(9) . .
N8 Ru1 Cl1 85.57(9) . .
N5 Ru1 Cl1 89.36(9) . .
C20 Ru1 Cl1 162.38(10) . .
C1 Ru1 Cl1 158.38(9) . .
C31 C33T H33D 109.5 . .
C31 C33T H33E 109.5 . .
C31 C33T H33F 109.5 . .
C31 C32T H32D 109.5 . .
C31 C32T H32E 109.5 . .
C31 C32T H32F 109.5 . .
C31 C34T H34D 109.5 . .
C31 C34T H34E 109.5 . .
C31 C34T H34F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.396(5) .
C1 C20 1.422(5) .
C1 C2 1.460(5) .
C1 Ru1 2.342(4) .
C2 C3 1.348(5) .
C2 C63 1.462(6) .
C3 C4 1.449(5) .
C3 H3 0.9500 .
C4 N1 1.360(4) .
C4 C5 1.420(5) .
C5 C6 1.383(6) .
C5 C21 1.493(5) .
C6 N2 1.373(5) .
C6 C7 1.435(6) .
C7 C8 1.346(6) .
C7 H7 0.9500 .
C8 C9 1.455(5) .
C8 H8 0.9500 .
C9 N2 1.375(5) .
C9 C10 1.378(5) .
C10 C11 1.437(5) .
C10 C35 1.496(6) .
C11 N3 1.355(5) .
C11 C12 1.448(6) .
C12 C13 1.351(6) .
C12 H12 0.9500 .
C13 C14 1.453(6) .
C13 H13 0.9500 .
C14 N3 1.391(5) .
C14 C15 1.398(6) .
C15 C16 1.404(6) .
C15 C49 1.502(5) .
C16 N4 1.380(4) .
C16 C17 1.412(5) .
C17 C18 1.377(5) .
C17 H17 0.9500 .
C18 C19 1.414(5) .
C18 H18 0.9500 .
C19 N4 1.358(5) .
C19 C20 1.431(5) .
C20 Ru1 2.294(4) .
C20 H20 0.9500 .
C21 C26 1.384(6) .
C21 C22 1.397(5) .
C22 C23 1.390(5) .
C22 H22 0.9500 .
C23 C24 1.387(6) .
C23 C27 1.547(6) .
C24 C25 1.396(6) .
C24 H24 0.9500 .
C25 C26 1.397(5) .
C25 C31 1.537(6) .
C26 H26 0.9500 .
C27 C30 1.524(8) .
C27 C28 1.526(6) .
C27 C29 1.535(8) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C33T 1.45(2) .
C31 C32 1.488(8) .
C31 C34T 1.50(2) .
C31 C33 1.528(9) .
C31 C34 1.559(10) .
C31 C32T 1.60(2) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 C36 1.385(6) .
C35 C40 1.397(6) .
C36 C37 1.392(6) .
C36 H36 0.9500 .
C37 C38 1.403(6) .
C37 C41 1.538(6) .
C38 C39 1.395(6) .
C38 H38 0.9500 .
C39 C40 1.393(6) .
C39 C45 1.543(6) .
C40 H40 0.9500 .
C41 C43 1.513(8) .
C41 C42 1.536(8) .
C41 C44 1.547(7) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 C46 1.516(8) .
C45 C47 1.524(9) .
C45 C48 1.535(8) .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 C50 1.390(5) .
C49 C54 1.401(5) .
C50 C51 1.402(5) .
C50 H50 0.9500 .
C51 C52 1.386(6) .
C51 C55 1.527(6) .
C52 C53 1.396(6) .
C52 H52 0.9500 .
C53 C54 1.393(5) .
C53 C59 1.535(6) .
C54 H54 0.9500 .
C55 C57 1.525(6) .
C55 C56 1.529(6) .
C55 C58 1.546(7) .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59 C62 1.530(7) .
C59 C61 1.533(7) .
C59 C60 1.538(7) .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
C63 N5 1.360(5) .
C63 C64 1.385(5) .
C64 C65 1.381(7) .
C64 H64 0.9500 .
C65 C66 1.381(7) .
C65 H65 0.9500 .
C66 C67 1.398(6) .
C66 H66 0.9500 .
C67 N5 1.344(5) .
C67 H67 0.9500 .
C68 N6 1.351(5) .
C68 C69 1.379(5) .
C68 C73 1.472(5) .
C69 C70 1.401(6) .
C69 H69 0.9500 .
C70 C71 1.383(7) .
C70 H70 0.9500 .
C71 C72 1.391(5) .
C71 H71 0.9500 .
C72 N6 1.358(5) .
C72 C78 1.470(6) .
C73 N7 1.359(5) .
C73 C74 1.387(6) .
C74 C75 1.388(6) .
C74 H74 0.9500 .
C75 C76 1.383(7) .
C75 H75 0.9500 .
C76 C77 1.385(6) .
C76 H76 0.9500 .
C77 N7 1.344(5) .
C77 H77 0.9500 .
C78 N8 1.358(5) .
C78 C79 1.398(5) .
C79 C80 1.374(7) .
C79 H79 0.9500 .
C80 C81 1.384(7) .
C80 H80 0.9500 .
C81 C82 1.380(6) .
C81 H81 0.9500 .
C82 N8 1.343(5) .
C82 H82 0.9500 .
C3I C2I 1.412(18) .
C1I C2I 1.37(8) .
C1I O1I 1.87(8) .
C2I O1I 1.266(17) .
C1S C2S 1.487(10) .
C1S Cl2 1.791(6) .
C1S H1S1 0.9900 .
C1S H1S2 0.9900 .
C2S Cl3 1.795(8) .
C2S H2S1 0.9900 .
C2S H2S2 0.9900 .
C3S C4S 1.635(16) .
C3S Cl5 1.732(9) .
C4S Cl6 2.067(15) .
C5S C5S 1.46(3) 2_676
C5S Cl7 1.857(16) .
C10S C10S 1.43(3) 2_557
C10S C11S 1.48(2) .
C10S Cl10 1.66(2) 2_557
C10S Cl10 2.16(2) .
C12S C13S 1.51(3) .
C12S Cl9 1.602(18) .
C13S Cl8 2.17(5) .
C4I O2I 0.564(14) .
C4I C6I 1.99(2) .
C5I C6I 1.98(2) .
C6I O2I 1.60(2) .
O1T C2T 1.21(3) .
O1T C3T 1.8(2) .
C1T C2T 1.38(2) .
C2T C3T 1.47(3) .
Cl1 Ru1 2.3674(9) .
Cl10 C10S 1.66(2) 2_557
F1 P1 1.605(6) .
F2 P1 1.553(7) .
F3 P1 1.588(6) .
F4 P1 1.568(6) .
F5 P1 1.561(6) .
F6 P1 1.591(7) .
N2 H2 0.8800 .
N4 H4 0.8800 .
N7 Ru1 2.072(3) .
N6 Ru1 1.959(3) .
N8 Ru1 2.093(3) .
N5 Ru1 2.128(3) .
P1 F4T 1.501(8) .
P1 F5T 1.504(9) .
P1 F2T 1.506(9) .
P1 F3T 1.506(9) .
P1 F6T 1.516(9) .
P1 F1T 1.518(8) .
C33T H33D 0.9800 .
C33T H33E 0.9800 .
C33T H33F 0.9800 .
C32T H32D 0.9800 .
C32T H32E 0.9800 .
C32T H32F 0.9800 .
C34T H34D 0.9800 .
C34T H34E 0.9800 .
C34T H34F 0.9800 .
