#------------------------------------------------------------------------------
#$Date: 2016-03-21 14:35:21 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178717 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/28/4082825.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_4082825
loop_
_publ_author_name
'Vajpayee, Vaishali'
'Bivaud, Sébastien'
'Goeb, Sébastien'
'Croué, Vincent'
'Allain, Magali'
'Popp, Brian V.'
'Garci, Amine'
'Therrien, Bruno'
'Sallé, Marc'
_publ_section_title
;
 Electron-Rich Arene--Ruthenium Metalla-architectures Incorporating
 Tetrapyridyl--Tetrathiafulvene Donor Moieties
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1651
_journal_paper_doi               10.1021/om401142j
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety
'C70 H72 N4 O8 Ru4 S4, 2(C6 H2 N3 O7),2(C F3 O3 S), O H2'
_chemical_formula_sum            'C84 H78 F6 N10 O29 Ru4 S6'
_chemical_formula_weight         2402.2
_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_date             2013-02-18T16:53:38-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                105.210(10)
_cell_angle_beta                 95.917(9)
_cell_angle_gamma                90.810(10)
_cell_formula_units_Z            2
_cell_length_a                   12.9710(10)
_cell_length_b                   15.232(2)
_cell_length_c                   24.656(3)
_cell_measurement_reflns_used    18361
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.05
_cell_measurement_theta_min      2.06
_cell_volume                     4671.4(9)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'DIAMOND 3.2i (Crystal Impact GbR 2005)'
_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      200(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1286
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            72741
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         27.03
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.865
_exptl_absorpt_correction_T_max  0.909
_exptl_absorpt_correction_T_min  0.719
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 '(SADABS (Sheldrick, Bruker, 2008))'
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2420
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.049
_refine_diff_density_min         -1.281
_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     1303
_refine_ls_number_reflns         18120
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.2194
_refine_ls_R_factor_gt           0.0909
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0206P)²+53.0788P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1299
_refine_ls_wR_factor_ref         0.1722
_reflns_number_gt                9059
_reflns_number_total             18120
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om401142j_si_002.cif
_cod_data_source_block           3.PA
_cod_depositor_comments          'Adding full bibliography for 4082825.cif.'
_cod_database_code               4082825
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
_atom_site_disorder_assembly
C1 C 1.4677(7) 0.5130(6) 0.4806(4) 0.027(2) Uani 1 d . . .
C2 C 1.3778(7) 0.5409(6) 0.3885(4) 0.025(2) Uani 1 d . . .
C3 C 1.3053(7) 0.5564(6) 0.4244(4) 0.026(2) Uani 1 d . . .
C4 C 1.3570(7) 0.5378(7) 0.3273(4) 0.032(2) Uani 1 d . . .
C5 C 1.3103(6) 0.4601(6) 0.2895(4) 0.026(2) Uani 1 d . . .
H5 H 1.2974 0.4097 0.3028 0.031 Uiso 1 calc R . .
C6 C 1.3768(9) 0.6129(8) 0.3074(5) 0.054(3) Uani 1 d . . .
H6 H 1.407 0.6665 0.3317 0.065 Uiso 1 calc R . .
C7 C 1.3503(11) 0.6061(8) 0.2497(5) 0.067(4) Uani 1 d . . .
H7 H 1.3658 0.6538 0.2345 0.08 Uiso 1 calc R . .
C8 C 1.3016(8) 0.5280(7) 0.2169(4) 0.046(3) Uani 1 d . . .
H8 H 1.2798 0.5257 0.1794 0.055 Uiso 1 calc R . .
C9 C 1.1962(7) 0.5791(6) 0.4097(4) 0.030(2) Uani 1 d . . .
C10 C 1.1226(7) 0.5086(7) 0.3881(4) 0.032(2) Uani 1 d . . A
H10 H 1.1417 0.449 0.3854 0.038 Uiso 1 calc R . .
C11 C 1.1665(8) 0.6676(7) 0.4161(5) 0.053(3) Uani 1 d . . .
H11 H 1.2146 0.7161 0.4305 0.064 Uiso 1 calc R . .
C12 C 1.0646(9) 0.6830(7) 0.4007(6) 0.062(4) Uani 1 d . . .
H12 H 1.0426 0.7422 0.4063 0.074 Uiso 1 calc R . .
C13 C 0.9961(8) 0.6109(7) 0.3774(5) 0.044(3) Uani 1 d . . A
H13 H 0.9284 0.6223 0.3656 0.053 Uiso 1 calc R . .
C14 C 1.0786(7) 0.3423(6) 0.2673(4) 0.030(2) Uani 1 d . . A
C15 C 1.0303(7) 0.4081(6) 0.2364(4) 0.023(2) Uani 1 d . . A
C16 C 1.0641(8) 0.3546(8) 0.0618(5) 0.054(3) Uani 1 d . . .
H16A H 1.0344 0.3142 0.0267 0.081 Uiso 1 calc R . .
H16B H 1.0903 0.4096 0.0549 0.081 Uiso 1 calc R . .
H16C H 1.0119 0.369 0.0873 0.081 Uiso 1 calc R . .
C17 C 1.1519(7) 0.3090(7) 0.0877(4) 0.035(3) Uani 1 d . . .
C18 C 1.1328(8) 0.2303(7) 0.1060(4) 0.036(3) Uani 1 d . . .
H18 H 1.0669 0.2021 0.0985 0.043 Uiso 1 calc R . .
C19 C 1.2135(8) 0.1943(6) 0.1359(4) 0.035(3) Uani 1 d . . .
H19 H 1.1986 0.1431 0.148 0.042 Uiso 1 calc R . .
C20 C 1.3180(7) 0.2335(6) 0.1483(4) 0.031(2) Uani 1 d . . .
C21 C 1.3343(7) 0.3117(7) 0.1273(4) 0.033(2) Uani 1 d . . .
H21 H 1.4005 0.3392 0.1333 0.04 Uiso 1 calc R . .
C22 C 1.2538(8) 0.3482(7) 0.0980(4) 0.037(3) Uani 1 d . . .
H22 H 1.268 0.399 0.0853 0.044 Uiso 1 calc R . .
C23 C 1.4048(8) 0.1975(7) 0.1797(4) 0.039(3) Uani 1 d . . .
H23 H 1.4465 0.2495 0.2046 0.047 Uiso 1 calc R . .
C24 C 1.3676(10) 0.1397(9) 0.2158(6) 0.075(4) Uani 1 d . . .
H24A H 1.319 0.1725 0.2395 0.113 Uiso 1 calc R . .
H24B H 1.4258 0.1255 0.2389 0.113 Uiso 1 calc R . .
H24C H 1.3346 0.0842 0.1918 0.113 Uiso 1 calc R . .
C25 C 1.4718(10) 0.1454(10) 0.1365(6) 0.076(4) Uani 1 d . . .
H25A H 1.4312 0.0962 0.1103 0.114 Uiso 1 calc R . .
H25B H 1.5288 0.1214 0.1553 0.114 Uiso 1 calc R . .
H25C H 1.4981 0.1855 0.1164 0.114 Uiso 1 calc R . .
C26 C 0.9047(10) 0.3252(9) 0.4377(5) 0.062(4) Uani 1 d . . .
H26 H 0.9594 0.2888 0.4194 0.074 Uiso 0.277(15) calc PR 2 A
H26A H 0.9421 0.3751 0.465 0.093 Uiso 0.723(15) calc PR 1 A
H26B H 0.9524 0.2804 0.4219 0.093 Uiso 0.723(15) calc PR 1 A
H26C H 0.8555 0.2982 0.4558 0.093 Uiso 0.723(15) calc PR 1 A
C27 C 0.8492(7) 0.3586(8) 0.3922(4) 0.038(3) Uani 1 d . . A
C28 C 0.8245(7) 0.3013(7) 0.3361(5) 0.037(3) Uani 1 d . . .
H28 H 0.8444 0.2413 0.3287 0.045 Uiso 1 calc R . A
C29 C 0.7735(7) 0.3291(7) 0.2924(4) 0.030(2) Uani 1 d . . A
H29 H 0.7576 0.288 0.2571 0.036 Uiso 1 calc R . .
C30 C 0.7445(7) 0.4225(7) 0.3016(4) 0.033(2) Uani 1 d . . .
C31 C 0.7672(8) 0.4818(7) 0.3558(5) 0.041(3) Uani 1 d . . A
H31 H 0.7484 0.5421 0.3626 0.05 Uiso 1 calc R . .
C32 C 0.8186(8) 0.4501(8) 0.4003(5) 0.043(3) Uani 1 d . . .
H32 H 0.8327 0.4905 0.4359 0.052 Uiso 1 calc R . A
C33 C 0.6947(7) 0.4588(8) 0.2550(5) 0.043(3) Uani 1 d . . A
H33 H 0.7309 0.5165 0.2566 0.052 Uiso 0.723(15) calc PR 1 A
H33A H 0.6243 0.4728 0.2615 0.065 Uiso 0.277(15) calc PR 2 A
H33B H 0.6954 0.4139 0.2195 0.065 Uiso 0.277(15) calc PR 2 A
H33C H 0.7324 0.5131 0.2542 0.065 Uiso 0.277(15) calc PR 2 A
C34A C 0.6987(12) 0.3954(12) 0.1968(7) 0.059(5) Uani 0.723(15) d P 1 A
H34A H 0.7692 0.3801 0.1916 0.088 Uiso 0.723(15) calc PR 1 A
H34B H 0.6719 0.425 0.1687 0.088 Uiso 0.723(15) calc PR 1 A
H34C H 0.6574 0.3409 0.1931 0.088 Uiso 0.723(15) calc PR 1 A
C34B C 0.824(3) 0.249(2) 0.4492(15) 0.038(8) Uani 0.277(15) d P 2 A
H34D H 0.8606 0.2139 0.4714 0.057 Uiso 0.277(15) calc PR 2 A
H34E H 0.7946 0.2096 0.4137 0.057 Uiso 0.277(15) calc PR 2 A
H34F H 0.7693 0.2797 0.4692 0.057 Uiso 0.277(15) calc PR 2 A
C35A C 0.5828(11) 0.4786(13) 0.2671(8) 0.064(6) Uani 0.723(15) d P 1 A
H35A H 0.5474 0.4235 0.2684 0.096 Uiso 0.723(15) calc PR 1 A
H35B H 0.548 0.5015 0.2376 0.096 Uiso 0.723(15) calc PR 1 A
H35C H 0.5827 0.5232 0.3027 0.096 Uiso 0.723(15) calc PR 1 A
C35B C 0.954(3) 0.387(3) 0.4784(15) 0.038(8) Uani 0.277(15) d P 2 A
H35D H 0.9065 0.4158 0.5042 0.057 Uiso 0.277(15) calc PR 2 A
H35E H 0.9862 0.431 0.4634 0.057 Uiso 0.277(15) calc PR 2 A
H35F H 1.0064 0.3589 0.4981 0.057 Uiso 0.277(15) calc PR 2 A
C36 C 0.4881(7) 0.9980(6) 0.4726(4) 0.027(2) Uani 1 d . . .
C37 C 0.3923(7) 0.9955(6) 0.3731(4) 0.023(2) Uani 1 d . . .
C38 C 0.4928(7) 0.9862(6) 0.3651(4) 0.030(2) Uani 1 d . . .
C39 C 0.3061(6) 1.0086(6) 0.3320(4) 0.024(2) Uani 1 d . . .
C40 C 0.2737(6) 0.9439(7) 0.2820(3) 0.025(2) Uani 1 d . . .
H40 H 0.307 0.889 0.2744 0.03 Uiso 1 calc R . .
C41 C 0.2525(8) 1.0883(7) 0.3440(4) 0.040(3) Uani 1 d . . .
H41 H 0.2692 1.1321 0.3782 0.048 Uiso 1 calc R . .
C42 C 0.1741(8) 1.1029(7) 0.3050(4) 0.041(3) Uani 1 d . . .
H42 H 0.139 1.1568 0.3121 0.049 Uiso 1 calc R . .
C43 C 0.1495(7) 1.0354(6) 0.2555(4) 0.031(2) Uani 1 d . . .
H43 H 0.0978 1.0452 0.2289 0.038 Uiso 1 calc R . .
C44 C 0.5444(6) 0.9896(6) 0.3150(4) 0.021(2) Uani 1 d . . .
C45 C 0.5391(6) 0.9171(6) 0.2665(4) 0.025(2) Uani 1 d . . .
H45 H 0.5049 0.8633 0.2671 0.03 Uiso 1 calc R . .
C46 C 0.6019(7) 1.0670(7) 0.3145(4) 0.032(2) Uani 1 d . . .
H46 H 0.6097 1.1164 0.3464 0.039 Uiso 1 calc R . .
C47 C 0.6470(8) 1.0710(7) 0.2674(4) 0.040(3) Uani 1 d . . .
H47 H 0.6865 1.1224 0.2672 0.048 Uiso 1 calc R . .
C48 C 0.6334(7) 0.9985(6) 0.2205(4) 0.027(2) Uani 1 d . . .
H48 H 0.6617 1.0032 0.1881 0.033 Uiso 1 calc R . .
C49 C 0.3597(7) 0.7940(6) 0.1687(4) 0.025(2) Uani 1 d . . .
C50 C 0.3588(7) 0.8694(6) 0.1381(4) 0.026(2) Uani 1 d . . .
C51 C 0.0651(9) 0.9382(9) 0.0602(5) 0.055(3) Uani 1 d . . .
H51A H 0.1374 0.9381 0.055 0.083 Uiso 1 calc R . .
H51B H 0.0474 0.9985 0.0794 0.083 Uiso 1 calc R . .
H51C H 0.0243 0.9191 0.024 0.083 Uiso 1 calc R . .
C52 C 0.0433(7) 0.8739(7) 0.0950(4) 0.035(2) Uani 1 d . . B
C53 C -0.0037(6) 0.9006(7) 0.1455(4) 0.031(2) Uani 1 d . . B
H53 H -0.0306 0.9581 0.1561 0.037 Uiso 1 calc R . .
C54 C -0.0103(7) 0.8394(8) 0.1810(4) 0.040(3) Uani 1 d . . B
H54 H -0.0413 0.8582 0.2142 0.047 Uiso 1 calc R . .
C55 C 0.0297(8) 0.7508(8) 0.1659(5) 0.042(3) Uani 1 d . . B
C56 C 0.0750(8) 0.7269(8) 0.1141(5) 0.045(3) Uani 1 d . . B
H56 H 0.1006 0.669 0.1026 0.055 Uiso 1 calc R . .
C57 C 0.0830(7) 0.7853(7) 0.0799(4) 0.039(3) Uani 1 d . . B
H57 H 0.1145 0.7663 0.0468 0.046 Uiso 1 calc R . .
C58 C 0.0276(11) 0.6844(10) 0.2018(7) 0.075(4) Uani 1 d . . .
H58A H 0.0895 0.6498 0.1925 0.09 Uiso 0.67(3) calc PR 3 B
H58B H -0.008 0.7221 0.2323 0.09 Uiso 0.33(3) d PR 4 B
C59 C -0.0585(10) 0.6139(9) 0.1762(7) 0.087(5) Uani 1 d . . B
H59A H -0.0381 0.5723 0.1429 0.13 Uiso 1 calc R . .
H59B H -0.1199 0.6433 0.1663 0.13 Uiso 1 calc R . .
H59C H -0.0726 0.581 0.2032 0.13 Uiso 1 calc R . .
C60A C 0.050(3) 0.724(2) 0.2622(12) 0.114(11) Uani 0.67(3) d P 3 B
H60A H 0.0713 0.6768 0.28 0.171 Uiso 0.67(3) calc PR 3 B
H60B H -0.0106 0.7507 0.2773 0.171 Uiso 0.67(3) calc PR 3 B
H60C H 0.1053 0.7695 0.2693 0.171 Uiso 0.67(3) calc PR 3 B
C60B C 0.106(6) 0.671(5) 0.232(3) 0.114(11) Uani 0.33(3) d P 4 B
H60D H 0.1233 0.7243 0.2629 0.171 Uiso 0.33(3) calc PR 4 B
H60E H 0.1629 0.6567 0.2103 0.171 Uiso 0.33(3) calc PR 4 B
H60F H 0.0905 0.6205 0.2475 0.171 Uiso 0.33(3) calc PR 4 B
C61 C 0.6179(10) 0.6104(8) 0.1615(5) 0.060(4) Uani 1 d . . .
H61A H 0.6291 0.6345 0.2018 0.09 Uiso 1 calc R . .
H61B H 0.6617 0.56 0.1501 0.09 Uiso 1 calc R . .
H61C H 0.5466 0.5901 0.1505 0.09 Uiso 1 calc R . .
C62 C 0.6433(8) 0.6825(7) 0.1338(4) 0.037(3) Uani 1 d . . .
C63 C 0.7147(7) 0.7527(8) 0.1599(4) 0.040(3) Uani 1 d . . .
H63 H 0.7528 0.7519 0.1939 0.048 Uiso 1 calc R . .
C64 C 0.7311(7) 0.8265(7) 0.1359(4) 0.039(3) Uani 1 d . . .
H64 H 0.7798 0.8729 0.1543 0.047 Uiso 1 calc R . .
C65 C 0.6748(7) 0.8301(7) 0.0847(4) 0.034(2) Uani 1 d . . .
C66 C 0.6028(7) 0.7551(7) 0.0567(4) 0.035(2) Uani 1 d . . .
H66 H 0.5657 0.7548 0.0223 0.042 Uiso 1 calc R . .
C67 C 0.5882(8) 0.6830(7) 0.0805(4) 0.039(3) Uani 1 d . . .
H67 H 0.5421 0.6348 0.0616 0.046 Uiso 1 calc R . .
C68 C 0.6921(9) 0.9092(8) 0.0599(5) 0.049(3) Uani 1 d . . .
H68 H 0.7216 0.9611 0.0906 0.059 Uiso 1 calc R . .
C69 C 0.5938(11) 0.9388(9) 0.0319(6) 0.081(5) Uani 1 d . . .
H69A H 0.5682 0.8915 -0.0011 0.122 Uiso 1 calc R . .
H69B H 0.6087 0.9934 0.0212 0.122 Uiso 1 calc R . .
H69C H 0.5423 0.95 0.058 0.122 Uiso 1 calc R . .
C70 C 0.7707(9) 0.8837(8) 0.0173(4) 0.053(3) Uani 1 d . . .
H70A H 0.8309 0.8609 0.0343 0.079 Uiso 1 calc R . .
H70B H 0.7905 0.9365 0.0058 0.079 Uiso 1 calc R . .
H70C H 0.7403 0.8375 -0.0152 0.079 Uiso 1 calc R . .
C71 C 0.2185(11) 0.5297(10) -0.0190(5) 0.065(4) Uani 1 d . . .
C72 C 0.7947(15) 0.1863(12) 0.0879(7) 0.087(5) Uani 1 d . . .
C73 C 0.3431(8) 0.3107(7) 0.4140(4) 0.037(3) Uani 1 d . . .
C74 C 0.3140(8) 0.3002(7) 0.4675(5) 0.040(3) Uani 1 d . . .
C75 C 0.3787(9) 0.2722(7) 0.5070(5) 0.048(3) Uani 1 d . . .
H75 H 0.3558 0.2693 0.541 0.057 Uiso 1 calc R . .
C76 C 0.4787(10) 0.2483(7) 0.4955(5) 0.045(3) Uani 1 d . . .
C77 C 0.5138(9) 0.2528(6) 0.4460(5) 0.045(3) Uani 1 d . . .
H77 H 0.581 0.2367 0.4391 0.055 Uiso 1 calc R . .
C78 C 0.4504(7) 0.2812(6) 0.4061(4) 0.033(2) Uani 1 d . . .
C79 C 0.8244(8) 0.8903(7) 0.3254(5) 0.042(3) Uani 1 d . . .
C80 C 0.7962(8) 0.8386(8) 0.3643(5) 0.043(3) Uani 1 d . . .
C81 C 0.8125(8) 0.8666(10) 0.4211(6) 0.060(4) Uani 1 d . . .
H81 H 0.7931 0.8292 0.443 0.072 Uiso 1 calc R . .
C82 C 0.8583(9) 0.9512(11) 0.4462(5) 0.059(4) Uani 1 d . . .
C83 C 0.8864(9) 1.0086(9) 0.4157(5) 0.056(3) Uani 1 d . . .
H83 H 0.915 1.0665 0.4337 0.067 Uiso 1 calc R . .
C84 C 0.8713(8) 0.9785(8) 0.3569(5) 0.045(3) Uani 1 d . . .
F1 F 0.2088(6) 0.4395(6) -0.0288(3) 0.086(3) Uani 1 d . . .
F2 F 0.1225(7) 0.5622(7) -0.0155(4) 0.121(4) Uani 1 d . . .
F3 F 0.2504(10) 0.5474(7) -0.0622(4) 0.142(4) Uani 1 d . . .
F4 F 0.7444(13) 0.1188(9) 0.0507(5) 0.200(8) Uani 1 d . . .
F5 F 0.7270(10) 0.2476(12) 0.0979(6) 0.180(6) Uani 1 d . . .
F6 F 0.8597(7) 0.2224(8) 0.0610(4) 0.128(4) Uani 1 d . . .
N1 N 1.2827(6) 0.4542(5) 0.2346(3) 0.0283(18) Uani 1 d . . .
N2 N 1.0224(5) 0.5240(5) 0.3708(3) 0.0297(19) Uani 1 d . . .
N3 N 0.1976(6) 0.9555(5) 0.2441(3) 0.0281(18) Uani 1 d . . B
N4 N 0.5800(5) 0.9193(5) 0.2188(3) 0.0250(17) Uani 1 d . . .
N5 N 0.2117(9) 0.3235(11) 0.4820(6) 0.080(4) Uani 1 d . . .
N6 N 0.5517(11) 0.2204(7) 0.5375(5) 0.068(3) Uani 1 d . . .
N7 N 0.4930(8) 0.2879(6) 0.3542(5) 0.051(3) Uani 1 d . . .
N8 N 0.7449(11) 0.7511(9) 0.3378(5) 0.074(4) Uani 1 d . . .
N9 N 0.8775(9) 0.9807(16) 0.5089(5) 0.101(6) Uani 1 d . . .
N10 N 0.9092(8) 1.0401(8) 0.3256(6) 0.058(3) Uani 1 d . . .
O1 O 1.1569(5) 0.3028(4) 0.2492(2) 0.0272(15) Uani 1 d . . .
O2 O 1.0722(4) 0.4187(4) 0.1943(3) 0.0279(15) Uani 1 d . . .
O3 O 1.0390(4) 0.3350(4) 0.3100(3) 0.0271(15) Uani 1 d . . .
O4 O 0.9532(4) 0.4502(4) 0.2554(3) 0.0277(15) Uani 1 d . . .
O5 O 0.2769(4) 0.7792(4) 0.1884(2) 0.0254(14) Uani 1 d . . B
O6 O 0.2754(4) 0.9103(4) 0.1340(3) 0.0272(15) Uani 1 d . . B
O7 O 0.4444(4) 0.7591(4) 0.1770(3) 0.0270(15) Uani 1 d . . .
O8 O 0.4414(4) 0.8859(4) 0.1195(3) 0.0285(15) Uani 1 d . . .
O9 O 0.3921(7) 0.5322(7) 0.0373(6) 0.123(5) Uani 1 d . . .
O10 O 0.2411(8) 0.5597(6) 0.0871(3) 0.074(3) Uani 1 d . . .
O11 O 0.3056(6) 0.6760(5) 0.0500(4) 0.066(2) Uani 1 d . . .
O12 O 0.7700(8) 0.1365(8) 0.1748(4) 0.111(4) Uani 1 d . . .
O13 O 0.9091(6) 0.2425(6) 0.1806(4) 0.074(3) Uani 1 d . . .
O14 O 0.9201(12) 0.0916(8) 0.1247(6) 0.149(6) Uani 1 d . . .
O15 O 0.2875(6) 0.3411(5) 0.3808(3) 0.0474(19) Uani 1 d . . .
O16A O 0.1441(14) 0.287(2) 0.4365(10) 0.098(12) Uani 0.51(3) d P . .
O16B O 0.1598(13) 0.3839(16) 0.4664(8) 0.062(8) Uani 0.49(3) d P . .
O17 O 0.1919(9) 0.3298(8) 0.5288(5) 0.115(4) Uani 1 d . . .
O18 O 0.5187(9) 0.2223(6) 0.5823(4) 0.086(3) Uani 1 d . . .
O19 O 0.6393(8) 0.1979(6) 0.5235(5) 0.084(3) Uani 1 d . . .
O20 O 0.5882(7) 0.2816(6) 0.3541(4) 0.071(3) Uani 1 d . . .
O21 O 0.4381(7) 0.3001(8) 0.3145(4) 0.090(4) Uani 1 d . . .
O22 O 0.8108(6) 0.8629(6) 0.2736(3) 0.059(2) Uani 1 d . . .
O23 O 0.7199(16) 0.7042(10) 0.3601(6) 0.189(9) Uani 1 d . . .
O24A O 0.7917(15) 0.6949(13) 0.2983(10) 0.084(9) Uani 0.48(2) d P . .
O24B O 0.6662(15) 0.7487(12) 0.2989(9) 0.089(9) Uani 0.52(2) d P . .
O25 O 0.8659(8) 0.9271(12) 0.5362(5) 0.122(6) Uani 1 d . . .
O26 O 0.9048(8) 1.0627(11) 0.5302(5) 0.114(5) Uani 1 d . . .
O27 O 0.9316(11) 1.1189(7) 0.3513(5) 0.122(5) Uani 1 d . . .
O28 O 0.9176(9) 1.0136(8) 0.2758(6) 0.102(4) Uani 1 d . . .
O29 O 0.5058(9) 0.3856(9) 0.0652(5) 0.125(5) Uani 1 d . . .
Ru1 Ru 1.20323(6) 0.33780(5) 0.17746(3) 0.02380(19) Uani 1 d . . .
Ru2 Ru 0.91067(6) 0.41742(5) 0.32938(3) 0.0263(2) Uani 1 d . . A
Ru3 Ru 0.15094(5) 0.85293(5) 0.16497(3) 0.02545(19) Uani 1 d . . .
Ru4 Ru 0.56809(6) 0.81090(5) 0.14350(3) 0.02529(19) Uani 1 d . . .
S1 S 1.50101(18) 0.51375(17) 0.41336(9) 0.0282(6) Uani 1 d . . .
S2 S 1.34160(17) 0.54910(17) 0.49369(10) 0.0298(6) Uani 1 d . . .
S3 S 0.36019(18) 1.00269(18) 0.44201(10) 0.0312(6) Uani 1 d . . .
S4 S 0.58145(18) 0.98467(18) 0.42449(10) 0.0317(6) Uani 1 d . . .
S5 S 0.2982(2) 0.5809(2) 0.04654(13) 0.0471(7) Uani 1 d . . .
S6 S 0.8547(3) 0.1609(2) 0.14986(14) 0.0566(9) Uani 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
S S 0.1246 0.1234 '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
C1 C1 S1 123.3(9) 2_866
C1 C1 S2 122.1(9) 2_866
S1 C1 S2 114.6(5) .
C3 C2 C4 123.8(8) .
C3 C2 S1 118.0(7) .
C4 C2 S1 118.0(7) .
C2 C3 C9 124.7(8) .
C2 C3 S2 117.4(7) .
C9 C3 S2 117.9(6) .
C5 C4 C6 118.5(9) .
C5 C4 C2 119.4(8) .
C6 C4 C2 121.9(9) .
N1 C5 C4 123.0(8) .
N1 C5 H5 118.5 .
C4 C5 H5 118.5 .
C4 C6 C7 118.5(10) .
C4 C6 H6 120.8 .
C7 C6 H6 120.8 .
C8 C7 C6 118.2(11) .
C8 C7 H7 120.9 .
C6 C7 H7 120.9 .
N1 C8 C7 124.6(10) .
N1 C8 H8 117.7 .
C7 C8 H8 117.7 .
C11 C9 C10 119.0(9) .
C11 C9 C3 122.5(8) .
C10 C9 C3 118.5(8) .
N2 C10 C9 121.8(9) .
N2 C10 H10 119.1 .
C9 C10 H10 119.1 .
C12 C11 C9 119.0(9) .
C12 C11 H11 120.5 .
C9 C11 H11 120.5 .
C13 C12 C11 119.6(10) .
C13 C12 H12 120.2 .
C11 C12 H12 120.2 .
N2 C13 C12 122.7(9) .
N2 C13 H13 118.6 .
C12 C13 H13 118.6 .
O3 C14 O1 125.5(9) .
O3 C14 C15 117.0(8) .
O1 C14 C15 117.5(8) .
O4 C15 O2 124.7(9) .
O4 C15 C14 117.8(8) .
O2 C15 C14 117.5(8) .
C17 C16 H16A 109.5 .
C17 C16 H16B 109.5 .
H16A C16 H16B 109.5 .
C17 C16 H16C 109.5 .
H16A C16 H16C 109.5 .
H16B C16 H16C 109.5 .
C22 C17 C18 118.4(10) .
C22 C17 C16 120.5(10) .
C18 C17 C16 120.9(9) .
C22 C17 Ru1 71.1(5) .
C18 C17 Ru1 71.1(6) .
C16 C17 Ru1 125.2(7) .
C17 C18 C19 120.3(9) .
C17 C18 Ru1 70.9(5) .
C19 C18 Ru1 70.8(5) .
C17 C18 H18 119.8 .
C19 C18 H18 119.8 .
Ru1 C18 H18 131.3 .
C18 C19 C20 122.9(9) .
C18 C19 Ru1 71.2(6) .
C20 C19 Ru1 72.9(5) .
C18 C19 H19 118.5 .
C20 C19 H19 118.5 .
Ru1 C19 H19 130.3 .
C21 C20 C19 114.7(9) .
C21 C20 C23 121.0(9) .
C19 C20 C23 124.3(9) .
C21 C20 Ru1 69.5(5) .
C19 C20 Ru1 68.8(5) .
C23 C20 Ru1 131.7(7) .
C22 C21 C20 122.5(9) .
C22 C21 Ru1 70.6(5) .
C20 C21 Ru1 72.4(5) .
C22 C21 H21 118.7 .
C20 C21 H21 118.7 .
Ru1 C21 H21 131.2 .
C17 C22 C21 121.1(10) .
C17 C22 Ru1 71.0(5) .
C21 C22 Ru1 71.6(6) .
C17 C22 H22 119.4 .
C21 C22 H22 119.4 .
Ru1 C22 H22 130.8 .
C20 C23 C24 113.0(9) .
C20 C23 C25 107.2(9) .
C24 C23 C25 112.0(10) .
C20 C23 H23 108.1 .
C24 C23 H23 108.1 .
C25 C23 H23 108.1 .
C23 C24 H24A 109.5 .
C23 C24 H24B 109.5 .
H24A C24 H24B 109.5 .
C23 C24 H24C 109.5 .
H24A C24 H24C 109.5 .
H24B C24 H24C 109.5 .
C23 C25 H25A 109.5 .
C23 C25 H25B 109.5 .
H25A C25 H25B 109.5 .
C23 C25 H25C 109.5 .
H25A C25 H25C 109.5 .
H25B C25 H25C 109.5 .
C35B C26 C27 115(2) .
C35B C26 C34B 122(2) .
C27 C26 C34B 105.2(16) .
C35B C26 H26 104.1 .
C27 C26 H26 104.1 .
C34B C26 H26 104.1 .
C35B C26 H26A 6.7 .
C27 C26 H26A 109.5 .
C34B C26 H26A 128 .
H26 C26 H26A 103.7 .
C35B C26 H26B 108.7 .
C27 C26 H26B 109.5 .
C34B C26 H26B 93.6 .
H26 C26 H26B 10.7 .
H26A C26 H26B 109.5 .
C35B C26 H26C 104 .
C27 C26 H26C 109.5 .
C34B C26 H26C 20.1 .
H26 C26 H26C 120.2 .
H26A C26 H26C 109.5 .
H26B C26 H26C 109.5 .
C32 C27 C28 115.0(10) .
C32 C27 C26 122.9(11) .
C28 C27 C26 122.1(11) .
C32 C27 Ru2 70.3(5) .
C28 C27 Ru2 68.4(5) .
C26 C27 Ru2 129.9(7) .
C29 C28 C27 124.3(10) .
C29 C28 Ru2 73.6(6) .
C27 C28 Ru2 73.0(6) .
C29 C28 H28 117.9 .
C27 C28 H28 117.9 .
Ru2 C28 H28 128 .
C28 C29 C30 119.5(9) .
C28 C29 Ru2 69.4(5) .
C30 C29 Ru2 71.5(5) .
C28 C29 H29 120.2 .
C30 C29 H29 120.2 .
Ru2 C29 H29 131.5 .
C31 C30 C29 118.6(10) .
C31 C30 C33 119.0(9) .
C29 C30 C33 122.3(9) .
C31 C30 Ru2 71.1(6) .
C29 C30 Ru2 70.1(5) .
C33 C30 Ru2 128.8(6) .
C30 C31 C32 120.2(10) .
C30 C31 Ru2 71.7(5) .
C32 C31 Ru2 70.2(5) .
C30 C31 H31 119.9 .
C32 C31 H31 119.9 .
Ru2 C31 H31 131 .
C31 C32 C27 122.3(10) .
C31 C32 Ru2 71.9(6) .
C27 C32 Ru2 71.6(5) .
C31 C32 H32 118.9 .
C27 C32 H32 118.9 .
Ru2 C32 H32 130.5 .
C30 C33 C34A 113.5(10) .
C30 C33 C35A 107.1(10) .
C34A C33 C35A 111.3(12) .
C30 C33 H33 108.3 .
C34A C33 H33 108.3 .
C35A C33 H33 108.3 .
C30 C33 H33A 109.5 .
C34A C33 H33A 110.5 .
C35A C33 H33A 2.5 .
H33 C33 H33A 106.6 .
C30 C33 H33B 109.5 .
C34A C33 H33B 5.4 .
C35A C33 H33B 110 .
H33 C33 H33B 113.5 .
H33A C33 H33B 109.5 .
C30 C33 H33C 109.5 .
C34A C33 H33C 104.3 .
C35A C33 H33C 111.3 .
H33 C33 H33C 4.2 .
H33A C33 H33C 109.5 .
H33B C33 H33C 109.5 .
C33 C34A H34A 109.5 .
C33 C34A H34B 109.5 .
C33 C34A H34C 109.5 .
C26 C34B H34D 109.5 .
C26 C34B H34E 109.5 .
H34D C34B H34E 109.5 .
C26 C34B H34F 109.5 .
H34D C34B H34F 109.5 .
H34E C34B H34F 109.5 .
C33 C35A H35A 109.5 .
C33 C35A H35B 109.5 .
C33 C35A H35C 109.5 .
C26 C35B H35D 109.5 .
C26 C35B H35E 109.5 .
H35D C35B H35E 109.5 .
C26 C35B H35F 109.5 .
H35D C35B H35F 109.5 .
H35E C35B H35F 109.5 .
C36 C36 S4 122.9(10) 2_676
C36 C36 S3 123.0(9) 2_676
S4 C36 S3 114.1(5) .
C38 C37 C39 127.3(8) .
C38 C37 S3 116.7(7) .
C39 C37 S3 115.8(6) .
C37 C38 C44 128.9(9) .
C37 C38 S4 117.4(7) .
C44 C38 S4 113.1(6) .
C40 C39 C41 117.3(9) .
C40 C39 C37 123.2(8) .
C41 C39 C37 119.5(8) .
N3 C40 C39 123.9(9) .
N3 C40 H40 118.1 .
C39 C40 H40 118.1 .
C39 C41 C42 120.1(10) .
C39 C41 H41 120 .
C42 C41 H41 120 .
C43 C42 C41 118.4(10) .
C43 C42 H42 120.8 .
C41 C42 H42 120.8 .
N3 C43 C42 122.5(9) .
N3 C43 H43 118.8 .
C42 C43 H43 118.8 .
C46 C44 C45 116.7(8) .
C46 C44 C38 120.4(8) .
C45 C44 C38 122.9(8) .
N4 C45 C44 124.7(8) .
N4 C45 H45 117.7 .
C44 C45 H45 117.7 .
C47 C46 C44 120.3(8) .
C47 C46 H46 119.9 .
C44 C46 H46 119.9 .
C48 C47 C46 119.2(9) .
C48 C47 H47 120.4 .
C46 C47 H47 120.4 .
C47 C48 N4 123.2(8) .
C47 C48 H48 118.4 .
N4 C48 H48 118.4 .
O7 C49 O5 125.5(9) .
O7 C49 C50 117.3(8) .
O5 C49 C50 116.7(8) .
O8 C50 O6 125.5(9) .
O8 C50 C49 117.1(8) .
O6 C50 C49 117.4(8) .
C52 C51 H51A 109.5 .
C52 C51 H51B 109.5 .
H51A C51 H51B 109.5 .
C52 C51 H51C 109.5 .
H51A C51 H51C 109.5 .
H51B C51 H51C 109.5 .
C53 C52 C57 118.2(10) .
C53 C52 C51 123.0(10) .
C57 C52 C51 118.3(10) .
C53 C52 Ru3 71.0(6) .
C57 C52 Ru3 69.8(6) .
C51 C52 Ru3 124.2(7) .
C52 C53 C54 120.5(9) .
C52 C53 Ru3 71.5(5) .
C54 C53 Ru3 70.5(5) .
C52 C53 H53 119.7 .
C54 C53 H53 119.7 .
Ru3 C53 H53 131 .
C55 C54 C53 121.1(9) .
C55 C54 Ru3 71.7(6) .
C53 C54 Ru3 71.0(5) .
C55 C54 H54 119.4 .
C53 C54 H54 119.4 .
Ru3 C54 H54 130.5 .
C56 C55 C54 116.0(10) .
C56 C55 C58 120.2(12) .
C54 C55 C58 123.8(11) .
C56 C55 Ru3 69.3(6) .
C54 C55 Ru3 70.4(5) .
C58 C55 Ru3 129.7(8) .
C57 C56 C55 123.5(11) .
C57 C56 Ru3 71.6(6) .
C55 C56 Ru3 72.7(6) .
C57 C56 H56 118.3 .
C55 C56 H56 118.3 .
Ru3 C56 H56 130.3 .
C56 C57 C52 120.6(10) .
C56 C57 Ru3 71.0(6) .
C52 C57 Ru3 72.2(6) .
C56 C57 H57 119.7 .
C52 C57 H57 119.7 .
Ru3 C57 H57 129.6 .
C60B C58 C60A 54(3) .
C60B C58 C59 123(3) .
C60A C58 C59 122.9(17) .
C60B C58 C55 123(3) .
C60A C58 C55 115.6(15) .
C59 C58 C55 108.6(11) .
C60B C58 H58A 48.5 .
C60A C58 H58A 102.1 .
C59 C58 H58A 102.1 .
C55 C58 H58A 102.1 .
C60B C58 H58B 96.7 .
C60A C58 H58B 43.3 .
C59 C58 H58B 98.1 .
C55 C58 H58B 97.8 .
H58A C58 H58B 145.2 .
C58 C59 H59A 109.5 .
C58 C59 H59B 109.5 .
H59A C59 H59B 109.5 .
C58 C59 H59C 109.5 .
H59A C59 H59C 109.5 .
H59B C59 H59C 109.5 .
C58 C60A H58B 42.4 .
C58 C60A H60A 109.5 .
C58 C60A H60B 109.5 .
C58 C60A H60C 109.5 .
C58 C60B H60D 109.5 .
C58 C60B H60E 109.5 .
C58 C60B H60F 109.5 .
C62 C61 H61A 109.5 .
C62 C61 H61B 109.5 .
H61A C61 H61B 109.5 .
C62 C61 H61C 109.5 .
H61A C61 H61C 109.5 .
H61B C61 H61C 109.5 .
C63 C62 C67 118.7(10) .
C63 C62 C61 121.4(11) .
C67 C62 C61 119.8(10) .
C63 C62 Ru4 70.9(6) .
C67 C62 Ru4 71.6(6) .
C61 C62 Ru4 125.6(7) .
C62 C63 C64 121.2(10) .
C62 C63 Ru4 71.8(6) .
C64 C63 Ru4 70.8(6) .
C62 C63 H63 119.4 .
C64 C63 H63 119.4 .
Ru4 C63 H63 130.7 .
C65 C64 C63 121.0(9) .
C65 C64 Ru4 71.7(5) .
C63 C64 Ru4 70.6(5) .
C65 C64 H64 119.5 .
C63 C64 H64 119.5 .
Ru4 C64 H64 130.9 .
C64 C65 C66 117.6(9) .
C64 C65 C68 120.5(9) .
C66 C65 C68 121.9(10) .
C64 C65 Ru4 70.4(5) .
C66 C65 Ru4 71.0(5) .
C68 C65 Ru4 130.8(7) .
C67 C66 C65 120.8(10) .
C67 C66 Ru4 71.6(6) .
C65 C66 Ru4 70.4(5) .
C67 C66 H66 119.6 .
C65 C66 H66 119.6 .
Ru4 C66 H66 131.2 .
C66 C67 C62 120.7(9) .
C66 C67 Ru4 71.2(6) .
C62 C67 Ru4 70.0(6) .
C66 C67 H67 119.7 .
C62 C67 H67 119.7 .
Ru4 C67 H67 132.1 .
C65 C68 C69 113.8(9) .
C65 C68 C70 108.9(9) .
C69 C68 C70 109.6(10) .
C65 C68 H68 108.1 .
C69 C68 H68 108.1 .
C70 C68 H68 108.1 .
C68 C69 H69A 109.5 .
C68 C69 H69B 109.5 .
H69A C69 H69B 109.5 .
C68 C69 H69C 109.5 .
H69A C69 H69C 109.5 .
H69B C69 H69C 109.5 .
C68 C70 H70A 109.5 .
C68 C70 H70B 109.5 .
H70A C70 H70B 109.5 .
C68 C70 H70C 109.5 .
H70A C70 H70C 109.5 .
H70B C70 H70C 109.5 .
F3 C71 F1 108.1(11) .
F3 C71 F2 106.2(14) .
F1 C71 F2 107.3(12) .
F3 C71 S5 114.3(11) .
F1 C71 S5 111.8(10) .
F2 C71 S5 108.8(8) .
F5 C72 F4 103.6(18) .
F5 C72 F6 101.8(16) .
F4 C72 F6 106.9(14) .
F5 C72 S6 113.6(12) .
F4 C72 S6 115.9(13) .
F6 C72 S6 113.5(13) .
O15 C73 C74 124.5(10) .
O15 C73 C78 124.9(9) .
C74 C73 C78 110.6(10) .
C75 C74 N5 116.3(11) .
C75 C74 C73 124.9(10) .
N5 C74 C73 118.7(11) .
C74 C75 C76 119.2(10) .
C74 C75 H75 120.4 .
C76 C75 H75 120.4 .
C77 C76 C75 121.1(11) .
C77 C76 N6 118.0(12) .
C75 C76 N6 120.9(12) .
C76 C77 C78 120.5(11) .
C76 C77 H77 119.7 .
C78 C77 H77 119.7 .
C77 C78 N7 118.4(10) .
C77 C78 C73 123.6(10) .
N7 C78 C73 117.9(10) .
O22 C79 C84 125.0(11) .
O22 C79 C80 124.9(10) .
C84 C79 C80 110.1(10) .
C81 C80 N8 119.1(11) .
C81 C80 C79 125.8(11) .
N8 C80 C79 115.1(10) .
C80 C81 C82 118.9(12) .
C80 C81 H81 120.6 .
C82 C81 H81 120.6 .
C83 C82 C81 122.4(12) .
C83 C82 N9 119.3(15) .
C81 C82 N9 118.3(15) .
C82 C83 C84 118.4(12) .
C82 C83 H83 120.8 .
C84 C83 H83 120.8 .
C83 C84 C79 124.4(11) .
C83 C84 N10 116.6(11) .
C79 C84 N10 119.0(11) .
C8 N1 C5 117.0(8) .
C8 N1 Ru1 119.6(6) .
C5 N1 Ru1 123.2(6) .
C13 N2 C10 117.7(8) .
C13 N2 Ru2 119.0(6) .
C10 N2 Ru2 123.1(6) .
C40 N3 C43 117.8(8) .
C40 N3 Ru3 122.8(6) .
C43 N3 Ru3 119.4(6) .
C45 N4 C48 115.8(7) .
C45 N4 Ru4 125.1(6) .
C48 N4 Ru4 119.1(6) .
O17 N5 O16B 104.6(15) .
O17 N5 O16A 122.4(14) .
O16B N5 O16A 68.5(15) .
O17 N5 C74 119.6(14) .
O16B N5 C74 124.4(13) .
O16A N5 C74 108.0(14) .
O18 N6 O19 127.4(14) .
O18 N6 C76 115.5(14) .
O19 N6 C76 117.1(13) .
O21 N7 O20 122.4(11) .
O21 N7 C78 121.5(10) .
O20 N7 C78 116.1(11) .
O23 N8 O24B 103.4(17) .
O23 N8 O24A 99.9(18) .
O24B N8 O24A 87.8(16) .
O23 N8 C80 124.7(15) .
O24B N8 C80 117.0(14) .
O24A N8 C80 116.9(13) .
O25 N9 O26 123.9(16) .
O25 N9 C82 120.1(19) .
O26 N9 C82 116.0(19) .
O28 N10 O27 120.7(13) .
O28 N10 C84 121.1(11) .
O27 N10 C84 118.3(13) .
C14 O1 Ru1 113.8(6) .
C15 O2 Ru1 112.9(6) .
C14 O3 Ru2 114.5(6) .
C15 O4 Ru2 113.0(6) .
C49 O5 Ru3 113.7(6) .
C50 O6 Ru3 112.9(6) .
C49 O7 Ru4 114.1(6) .
C50 O8 Ru4 113.0(6) .
N5 O16A O16B 53.3(13) .
N5 O16B O16A 58.2(14) .
O1 Ru1 O2 78.2(2) .
O1 Ru1 N1 87.1(3) .
O2 Ru1 N1 82.4(3) .
O1 Ru1 C19 89.5(3) .
O2 Ru1 C19 130.9(3) .
N1 Ru1 C19 144.9(4) .
O1 Ru1 C17 138.0(3) .
O2 Ru1 C17 89.0(3) .
N1 Ru1 C17 131.1(4) .
C19 Ru1 C17 69.0(4) .
O1 Ru1 C22 169.9(3) .
O2 Ru1 C22 108.9(3) .
N1 Ru1 C22 100.7(3) .
C19 Ru1 C22 80.4(4) .
C17 Ru1 C22 37.9(4) .
O1 Ru1 C18 104.4(3) .
O2 Ru1 C18 99.2(3) .
N1 Ru1 C18 168.5(3) .
C19 Ru1 C18 38.1(4) .
C17 Ru1 C18 38.0(4) .
C22 Ru1 C18 67.9(4) .
O1 Ru1 C21 136.6(3) .
O2 Ru1 C21 144.5(3) .
N1 Ru1 C21 91.5(3) .
C19 Ru1 C21 67.7(4) .
C17 Ru1 C21 68.8(4) .
C22 Ru1 C21 37.9(4) .
C18 Ru1 C21 80.5(4) .
O1 Ru1 C20 102.3(3) .
O2 Ru1 C20 168.7(3) .
N1 Ru1 C20 108.8(3) .
C19 Ru1 C20 38.3(3) .
C17 Ru1 C20 83.1(4) .
C22 Ru1 C20 69.3(4) .
C18 Ru1 C20 69.7(4) .
C21 Ru1 C20 38.0(3) .
O3 Ru2 C28 89.3(3) .
O3 Ru2 N2 86.1(3) .
C28 Ru2 N2 146.1(4) .
O3 Ru2 O4 77.7(2) .
C28 Ru2 O4 129.1(3) .
N2 Ru2 O4 82.6(3) .
O3 Ru2 C32 134.1(4) .
C28 Ru2 C32 68.0(4) .
N2 Ru2 C32 91.7(4) .
O4 Ru2 C32 147.4(4) .
O3 Ru2 C29 105.5(3) .
C28 Ru2 C29 37.0(4) .
N2 Ru2 C29 168.4(3) .
O4 Ru2 C29 99.6(3) .
C32 Ru2 C29 80.3(4) .
O3 Ru2 C27 100.4(3) .
C28 Ru2 C27 38.6(4) .
N2 Ru2 C27 109.5(4) .
O4 Ru2 C27 167.7(3) .
C32 Ru2 C27 38.1(4) .
C29 Ru2 C27 68.9(4) .
O3 Ru2 C31 169.0(3) .
C28 Ru2 C31 80.3(4) .
N2 Ru2 C31 100.6(3) .
O4 Ru2 C31 111.6(3) .
C32 Ru2 C31 37.9(4) .
C29 Ru2 C31 68.0(4) .
C27 Ru2 C31 69.2(4) .
O3 Ru2 C30 140.6(3) .
C28 Ru2 C30 68.2(4) .
N2 Ru2 C30 130.6(3) .
O4 Ru2 C30 91.5(3) .
C32 Ru2 C30 68.0(4) .
C29 Ru2 C30 38.4(3) .
C27 Ru2 C30 82.2(4) .
C31 Ru2 C30 37.2(4) .
O5 Ru3 O6 78.5(2) .
O5 Ru3 C56 89.5(3) .
O6 Ru3 C56 119.0(4) .
O5 Ru3 C57 109.7(3) .
O6 Ru3 C57 91.7(3) .
C56 Ru3 C57 37.4(4) .
O5 Ru3 N3 86.2(3) .
O6 Ru3 N3 85.1(2) .
C56 Ru3 N3 154.2(4) .
C57 Ru3 N3 162.9(4) .
O5 Ru3 C54 127.1(3) .
O6 Ru3 C54 154.4(3) .
C56 Ru3 C54 67.5(4) .
C57 Ru3 C54 80.6(4) .
N3 Ru3 C54 95.2(3) .
O5 Ru3 C53 164.8(3) .
O6 Ru3 C53 116.1(3) .
C56 Ru3 C53 79.9(4) .
C57 Ru3 C53 67.8(4) .
N3 Ru3 C53 98.7(3) .
C54 Ru3 C53 38.5(4) .
O5 Ru3 C52 146.0(3) .
O6 Ru3 C52 90.1(3) .
C56 Ru3 C52 68.1(4) .
C57 Ru3 C52 38.0(4) .
N3 Ru3 C52 125.1(3) .
C54 Ru3 C52 68.8(4) .
C53 Ru3 C52 37.5(3) .
O5 Ru3 C55 95.8(3) .
O6 Ru3 C55 156.9(3) .
C56 Ru3 C55 38.0(4) .
C57 Ru3 C55 69.0(4) .
N3 Ru3 C55 117.2(4) .
C54 Ru3 C55 37.9(4) .
C53 Ru3 C55 69.2(4) .
C52 Ru3 C55 82.2(4) .
O7 Ru4 N4 85.6(3) .
O7 Ru4 O8 78.2(2) .
N4 Ru4 O8 82.5(3) .
O7 Ru4 C63 113.8(4) .
N4 Ru4 C63 97.2(3) .
O8 Ru4 C63 168.0(4) .
O7 Ru4 C64 151.6(4) .
N4 Ru4 C64 91.5(3) .
O8 Ru4 C64 129.5(4) .
C63 Ru4 C64 38.6(4) .
O7 Ru4 C62 90.0(3) .
N4 Ru4 C62 125.4(4) .
O8 Ru4 C62 149.1(3) .
C63 Ru4 C62 37.3(4) .
C64 Ru4 C62 68.8(4) .
O7 Ru4 C65 161.3(3) .
N4 Ru4 C65 112.7(3) .
O8 Ru4 C65 99.6(3) .
C63 Ru4 C65 69.3(4) .
C64 Ru4 C65 37.9(4) .
C62 Ru4 C65 82.5(4) .
O7 Ru4 C66 122.6(3) .
N4 Ru4 C66 150.2(3) .
O8 Ru4 C66 93.6(3) .
C63 Ru4 C66 80.6(4) .
C64 Ru4 C66 68.3(4) .
C62 Ru4 C66 68.7(4) .
C65 Ru4 C66 38.6(3) .
O7 Ru4 C67 94.8(3) .
N4 Ru4 C67 163.7(4) .
O8 Ru4 C67 113.6(3) .
C63 Ru4 C67 67.7(4) .
C64 Ru4 C67 80.5(4) .
C62 Ru4 C67 38.4(4) .
C65 Ru4 C67 68.8(4) .
C66 Ru4 C67 37.2(4) .
C2 S1 C1 94.9(4) .
C3 S2 C1 94.6(4) .
C36 S3 C37 96.1(4) .
C36 S4 C38 95.7(4) .
O10 S5 O11 113.9(5) .
O10 S5 O9 115.2(7) .
O11 S5 O9 116.0(6) .
O10 S5 C71 102.8(6) .
O11 S5 C71 105.5(6) .
O9 S5 C71 100.9(7) .
O12 S6 O13 114.9(6) .
O12 S6 O14 118.4(8) .
O13 S6 O14 113.6(8) .
O12 S6 C72 102.9(8) .
O13 S6 C72 104.4(7) .
O14 S6 C72 99.4(9) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C1 1.348(18) 2_866
C1 S1 1.758(9) .
C1 S2 1.768(9) .
C2 C3 1.339(12) .
C2 C4 1.494(12) .
C2 S1 1.747(9) .
C3 C9 1.492(12) .
C3 S2 1.757(9) .
C4 C5 1.386(12) .
C4 C6 1.388(14) .
C5 N1 1.344(11) .
C5 H5 0.93 .
C6 C7 1.403(15) .
C6 H6 0.93 .
C7 C8 1.355(14) .
C7 H7 0.93 .
C8 N1 1.337(13) .
C8 H8 0.93 .
C9 C11 1.379(14) .
C9 C10 1.385(12) .
C10 N2 1.369(11) .
C10 H10 0.93 .
C11 C12 1.378(14) .
C11 H11 0.93 .
C12 C13 1.364(14) .
C12 H12 0.93 .
C13 N2 1.343(12) .
C13 H13 0.93 .
C14 O3 1.249(10) .
C14 O1 1.251(10) .
C14 C15 1.514(13) .
C15 O4 1.260(10) .
C15 O2 1.266(10) .
C16 C17 1.514(14) .
C16 H16A 0.96 .
C16 H16B 0.96 .
C16 H16C 0.96 .
C17 C22 1.412(13) .
C17 C18 1.416(14) .
C17 Ru1 2.172(10) .
C18 C19 1.417(14) .
C18 Ru1 2.175(9) .
C18 H18 0.93 .
C19 C20 1.443(13) .
C19 Ru1 2.170(9) .
C19 H19 0.93 .
C20 C21 1.437(14) .
C20 C23 1.493(14) .
C20 Ru1 2.224(9) .
C21 C22 1.413(14) .
C21 Ru1 2.185(9) .
C21 H21 0.93 .
C22 Ru1 2.172(9) .
C22 H22 0.93 .
C23 C24 1.511(16) .
C23 C25 1.513(14) .
C23 H23 0.98 .
C24 H24A 0.96 .
C24 H24B 0.96 .
C24 H24C 0.96 .
C25 H25A 0.96 .
C25 H25B 0.96 .
C25 H25C 0.96 .
C26 C35B 1.29(4) .
C26 C27 1.476(15) .
C26 C34B 1.65(4) .
C26 H26 0.98 .
C26 H26A 0.96 .
C26 H26B 0.96 .
C26 H26C 0.96 .
C27 C32 1.424(15) .
C27 C28 1.430(14) .
C27 Ru2 2.191(9) .
C28 C29 1.369(14) .
C28 Ru2 2.130(9) .
C28 H28 0.93 .
C29 C30 1.443(13) .
C29 Ru2 2.182(9) .
C29 H29 0.93 .
C30 C31 1.402(14) .
C30 C33 1.494(15) .
C30 Ru2 2.202(9) .
C31 C32 1.420(15) .
C31 Ru2 2.195(9) .
C31 H31 0.93 .
C32 Ru2 2.173(9) .
C32 H32 0.93 .
C33 C34A 1.512(18) .
C33 C35A 1.530(17) .
C33 H33 0.98 .
C33 H33A 0.96 .
C33 H33B 0.96 .
C33 H33C 0.96 .
C34A H34A 0.96 .
C34A H34B 0.96 .
C34A H34C 0.96 .
C34B H34D 0.96 .
C34B H34E 0.96 .
C34B H34F 0.96 .
C35A H35A 0.96 .
C35A H35B 0.96 .
C35A H35C 0.96 .
C35B H35D 0.96 .
C35B H35E 0.96 .
C35B H35F 0.96 .
C36 C36 1.340(18) 2_676
C36 S4 1.758(9) .
C36 S3 1.760(9) .
C37 C38 1.343(12) .
C37 C39 1.481(12) .
C37 S3 1.766(9) .
C38 C44 1.476(12) .
C38 S4 1.772(10) .
C39 C40 1.383(11) .
C39 C41 1.386(13) .
C40 N3 1.335(11) .
C40 H40 0.93 .
C41 C42 1.387(14) .
C41 H41 0.93 .
C42 C43 1.380(13) .
C42 H42 0.93 .
C43 N3 1.351(11) .
C43 H43 0.93 .
C44 C46 1.390(12) .
C44 C45 1.394(12) .
C45 N4 1.347(10) .
C45 H45 0.93 .
C46 C47 1.370(12) .
C46 H46 0.93 .
C47 C48 1.367(13) .
C47 H47 0.93 .
C48 N4 1.371(11) .
C48 H48 0.93 .
C49 O7 1.248(10) .
C49 O5 1.265(10) .
C49 C50 1.531(13) .
C50 O8 1.255(10) .
C50 O6 1.265(10) .
C51 C52 1.502(14) .
C51 H51A 0.96 .
C51 H51B 0.96 .
C51 H51C 0.96 .
C52 C53 1.410(13) .
C52 C57 1.421(14) .
C52 Ru3 2.199(10) .
C53 C54 1.441(14) .
C53 Ru3 2.192(9) .
C53 H53 0.93 .
C54 C55 1.424(15) .
C54 Ru3 2.185(9) .
C54 H54 0.93 .
C55 C56 1.422(15) .
C55 C58 1.510(16) .
C55 Ru3 2.203(10) .
C56 C57 1.387(15) .
C56 Ru3 2.158(10) .
C56 H56 0.93 .
C57 Ru3 2.167(10) .
C57 H57 0.93 .
C58 C60B 1.25(6) .
C58 C60A 1.45(3) .
C58 C59 1.505(16) .
C58 H58A 0.98 .
C58 H58B 0.9801 .
C59 H59A 0.96 .
C59 H59B 0.96 .
C59 H59C 0.96 .
C60A H58B 0.9967 .
C60A H60A 0.96 .
C60A H60B 0.96 .
C60A H60C 0.96 .
C60B H60D 0.96 .
C60B H60E 0.96 .
C60B H60F 0.96 .
C61 C62 1.487(15) .
C61 H61A 0.96 .
C61 H61B 0.96 .
C61 H61C 0.96 .
C62 C63 1.380(14) .
C62 C67 1.432(14) .
C62 Ru4 2.166(10) .
C63 C64 1.425(15) .
C63 Ru4 2.155(9) .
C63 H63 0.93 .
C64 C65 1.405(14) .
C64 Ru4 2.157(9) .
C64 H64 0.93 .
C65 C66 1.442(13) .
C65 C68 1.511(15) .
C65 Ru4 2.175(9) .
C66 C67 1.393(14) .
C66 Ru4 2.183(9) .
C66 H66 0.93 .
C67 Ru4 2.188(10) .
C67 H67 0.93 .
C68 C69 1.517(17) .
C68 C70 1.522(13) .
C68 H68 0.98 .
C69 H69A 0.96 .
C69 H69B 0.96 .
C69 H69C 0.96 .
C70 H70A 0.96 .
C70 H70B 0.96 .
C70 H70C 0.96 .
C71 F3 1.272(14) .
C71 F1 1.332(15) .
C71 F2 1.349(15) .
C71 S5 1.804(14) .
C72 F5 1.29(2) .
C72 F4 1.298(17) .
C72 F6 1.323(16) .
C72 S6 1.778(18) .
C73 O15 1.221(12) .
C73 C74 1.456(14) .
C73 C78 1.484(14) .
C74 C75 1.378(15) .
C74 N5 1.435(15) .
C75 C76 1.389(16) .
C75 H75 0.93 .
C76 C77 1.364(15) .
C76 N6 1.481(16) .
C77 C78 1.376(15) .
C77 H77 0.93 .
C78 N7 1.473(14) .
C79 O22 1.228(12) .
C79 C84 1.453(15) .
C79 C80 1.462(15) .
C80 C81 1.346(16) .
C80 N8 1.440(15) .
C81 C82 1.371(18) .
C81 H81 0.93 .
C82 C83 1.362(18) .
C82 N9 1.488(17) .
C83 C84 1.393(15) .
C83 H83 0.93 .
C84 N10 1.470(15) .
N1 Ru1 2.128(7) .
N2 Ru2 2.130(7) .
N3 Ru3 2.179(7) .
N4 Ru4 2.126(7) .
N5 O17 1.187(15) .
N5 O16B 1.26(2) .
N5 O16A 1.34(2) .
N6 O18 1.218(14) .
N6 O19 1.248(15) .
N7 O21 1.204(12) .
N7 O20 1.240(11) .
N8 O23 1.074(14) .
N8 O24B 1.32(2) .
N8 O24A 1.32(2) .
N9 O25 1.20(2) .
N9 O26 1.25(2) .
N10 O28 1.205(14) .
N10 O27 1.217(13) .
O1 Ru1 2.117(6) .
O2 Ru1 2.125(6) .
O3 Ru2 2.118(6) .
O4 Ru2 2.134(6) .
O5 Ru3 2.112(6) .
O6 Ru3 2.125(6) .
O7 Ru4 2.112(6) .
O8 Ru4 2.136(6) .
O9 S5 1.442(9) .
O10 S5 1.403(9) .
O11 S5 1.430(8) .
O12 S6 1.405(9) .
O13 S6 1.410(8) .
O14 S6 1.417(10) .
O16A O16B 1.47(3) .
