#------------------------------------------------------------------------------
#$Date: 2019-12-17 10:17:27 +0200 (Tue, 17 Dec 2019) $
#$Revision: 245250 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/66/1556612.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_1556612
loop_
_publ_author_name
'Gaschard, M.'
'Nehzat, F.'
'Cheminel, T.'
'Therrien, B.'
_publ_section_title
;
 Arene Ruthenium Metalla-Assemblies with Anthracene Moieties for PDT
 Application
;
_journal_name_full               Inorganics
_journal_page_first              97
_journal_paper_doi               10.3390/inorganics6030097
_journal_volume                  6
_journal_year                    2018
_chemical_formula_moiety         'C100 H88 N4 O12 Ru4, 4 C F3 S O3, 4 C3 H6 O'
_chemical_formula_sum            'C116 H112 F12 N4 O24 Ru4 S4'
_chemical_formula_weight         2706.61
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                115.639(5)
_cell_angle_beta                 98.267(5)
_cell_angle_gamma                101.194(6)
_cell_formula_units_Z            2
_cell_length_a                   16.0557(11)
_cell_length_b                   20.7694(15)
_cell_length_c                   21.3136(14)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      28.95
_cell_measurement_theta_min      1.75
_cell_volume                     6073.6(8)
_computing_cell_refinement       'CELL (Stoe IPDS Software, 2000)'
_computing_data_collection       'EXPOSE (Stoe IPDS Software, 2000)'
_computing_data_reduction        'INTEGRATE (Stoe IPDS Software, 2000)'
_computing_molecular_graphics    'ORTEP (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_detector_area_resol_mean 0.81\%A
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       'phi oscillation'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1502
_diffrn_reflns_av_unetI/netI     0.2498
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            109049
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.328
_diffrn_reflns_theta_min         1.485
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.644
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_description       plate
_exptl_crystal_F_000             2752
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.627
_refine_diff_density_min         -1.213
_refine_diff_density_rms         0.162
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.836
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1113
_refine_ls_number_reflns         32944
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.836
_refine_ls_R_factor_all          0.2609
_refine_ls_R_factor_gt           0.0911
_refine_ls_shift/su_max          0.983
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1368P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2228
_refine_ls_wR_factor_ref         0.2939
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9666
_reflns_number_total             32944
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Inorganics-2018-6-97.cif
_cod_data_source_block           A1
_cod_database_code               1556612
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.3279(6) 0.3556(6) 1.6388(5) 0.040(2) Uani 1 1 d . . . . .
C2 C 1.3226(6) 0.3125(6) 1.6805(5) 0.038(2) Uani 1 1 d . . . . .
C3 C 0.6489(7) 0.1868(6) 0.7998(5) 0.043(2) Uani 1 1 d . . . . .
C4 C 0.6449(7) 0.1416(6) 0.8399(5) 0.043(2) Uani 1 1 d . . . . .
C5 C 1.2862(7) 0.1440(6) 1.5440(6) 0.048(3) Uani 1 1 d . . . . .
H5 H 1.3092 0.1404 1.5846 0.058 Uiso 1 1 calc R U . . .
C6 C 1.2056(7) 0.0956(6) 1.4994(6) 0.050(3) Uani 1 1 d . . . . .
H6 H 1.1766 0.0585 1.5086 0.060 Uiso 1 1 calc R U . . .
C7 C 1.1688(7) 0.1026(6) 1.4415(6) 0.047(3) Uani 1 1 d . . . . .
H7 H 1.1133 0.0723 1.4118 0.056 Uiso 1 1 calc R U . . .
C8 C 1.2166(7) 0.1559(6) 1.4289(5) 0.039(2) Uani 1 1 d . . . . .
C9 C 1.2996(6) 0.2022(6) 1.4763(5) 0.038(2) Uani 1 1 d . . . . .
H9 H 1.3319 0.2387 1.4680 0.046 Uiso 1 1 calc R U . . .
C10 C 1.1801(8) 0.1684(6) 1.3714(6) 0.050(3) Uani 1 1 d . . . . .
C11 C 1.1484(7) 0.1798(6) 1.3246(5) 0.046(3) Uani 1 1 d . . . . .
C12 C 1.1098(7) 0.1891(6) 1.2679(5) 0.041(2) Uani 1 1 d . . . . .
C13 C 1.1588(7) 0.2389(7) 1.2510(6) 0.050(3) Uani 1 1 d . . . . .
C14 C 1.2459(7) 0.2794(7) 1.2877(6) 0.053(3) Uani 1 1 d . . . . .
H14 H 1.2730 0.2729 1.3253 0.064 Uiso 1 1 calc R U . . .
C15 C 1.2925(9) 0.3287(8) 1.2700(7) 0.070(4) Uani 1 1 d . . . . .
H15 H 1.3508 0.3548 1.2952 0.084 Uiso 1 1 calc R U . . .
C16 C 1.2541(9) 0.3399(7) 1.2153(7) 0.067(4) Uani 1 1 d . . . . .
H16 H 1.2869 0.3731 1.2035 0.080 Uiso 1 1 calc R U . . .
C17 C 1.1694(8) 0.3035(7) 1.1783(7) 0.062(3) Uani 1 1 d . . . . .
H17 H 1.1444 0.3129 1.1421 0.075 Uiso 1 1 calc R U . . .
C18 C 1.1184(7) 0.2516(6) 1.1935(5) 0.040(2) Uani 1 1 d . . . . .
C19 C 1.0321(7) 0.2103(6) 1.1546(5) 0.044(2) Uani 1 1 d . . . . .
C20 C 0.9838(7) 0.1565(6) 1.1678(6) 0.043(2) Uani 1 1 d . . . . .
C21 C 0.8971(7) 0.1151(6) 1.1292(6) 0.047(3) Uani 1 1 d . . . . .
H21 H 0.8699 0.1238 1.0933 0.056 Uiso 1 1 calc R U . . .
C22 C 0.8527(8) 0.0639(7) 1.1424(6) 0.058(3) Uani 1 1 d . . . . .
H22 H 0.7962 0.0348 1.1141 0.070 Uiso 1 1 calc R U . . .
C23 C 0.8921(8) 0.0536(7) 1.2009(6) 0.057(3) Uani 1 1 d . . . . .
H23 H 0.8601 0.0192 1.2118 0.069 Uiso 1 1 calc R U . . .
C24 C 0.9746(7) 0.0930(6) 1.2397(6) 0.048(3) Uani 1 1 d . . . . .
H24 H 0.9998 0.0847 1.2766 0.058 Uiso 1 1 calc R U . . .
C25 C 1.0232(7) 0.1460(6) 1.2260(5) 0.042(2) Uani 1 1 d . . . . .
C26 C 0.9954(7) 0.2214(6) 1.0963(6) 0.044(2) Uani 1 1 d . . . . .
C27 C 0.9656(7) 0.2319(6) 1.0483(6) 0.048(3) Uani 1 1 d . . . . .
C28 C 0.9375(7) 0.2478(6) 0.9923(6) 0.045(3) Uani 1 1 d . . . . .
C29 C 0.9685(8) 0.3193(6) 1.0009(6) 0.050(3) Uani 1 1 d . . . . .
H29 H 1.0067 0.3574 1.0439 0.060 Uiso 1 1 calc R U . . .
C30 C 0.9420(8) 0.3324(7) 0.9456(6) 0.052(3) Uani 1 1 d . . . . .
H30 H 0.9615 0.3798 0.9501 0.062 Uiso 1 1 calc R U . . .
C31 C 0.8863(7) 0.2753(7) 0.8828(6) 0.048(3) Uani 1 1 d . . . . .
H31 H 0.8686 0.2849 0.8450 0.058 Uiso 1 1 calc R U . . .
C32 C 0.8833(7) 0.1939(6) 0.9281(5) 0.041(2) Uani 1 1 d . . . . .
H32 H 0.8642 0.1458 0.9219 0.049 Uiso 1 1 calc R U . . .
C33 C 1.0890(7) 0.2197(6) 1.6029(6) 0.043(2) Uani 1 1 d . . . . .
H33 H 1.1122 0.2134 1.6417 0.051 Uiso 1 1 calc R U . . .
C34 C 1.0335(7) 0.1599(6) 1.5425(5) 0.044(2) Uani 1 1 d . . . . .
H34 H 1.0175 0.1137 1.5411 0.053 Uiso 1 1 calc R U . . .
C35 C 1.0012(7) 0.1672(6) 1.4838(6) 0.047(3) Uani 1 1 d . . . . .
H35 H 0.9641 0.1261 1.4422 0.057 Uiso 1 1 calc R U . . .
C36 C 1.0241(6) 0.2357(6) 1.4871(5) 0.040(2) Uani 1 1 d . . . . .
C37 C 1.0808(7) 0.2952(6) 1.5502(6) 0.045(2) Uani 1 1 d . . . . .
H37 H 1.0982 0.3415 1.5521 0.054 Uiso 1 1 calc R U . . .
C38 C 0.9899(7) 0.2474(6) 1.4293(5) 0.044(2) Uani 1 1 d . . . . .
C39 C 0.9591(7) 0.2560(6) 1.3808(5) 0.044(2) Uani 1 1 d . . . . .
C40 C 0.9250(6) 0.2716(6) 1.3258(5) 0.037(2) Uani 1 1 d . . . . .
C41 C 0.9764(6) 0.3250(6) 1.3148(5) 0.039(2) Uani 1 1 d . . . . .
C42 C 1.0624(7) 0.3682(6) 1.3575(6) 0.043(2) Uani 1 1 d . . . . .
H42 H 1.0870 0.3598 1.3946 0.052 Uiso 1 1 calc R U . . .
C43 C 1.1096(7) 0.4211(7) 1.3460(6) 0.056(3) Uani 1 1 d . . . . .
H43 H 1.1656 0.4496 1.3757 0.067 Uiso 1 1 calc R U . . .
C44 C 1.0751(8) 0.4332(7) 1.2902(6) 0.052(3) Uani 1 1 d . . . . .
H44 H 1.1089 0.4692 1.2820 0.062 Uiso 1 1 calc R U . . .
C45 C 0.9944(7) 0.3943(6) 1.2478(5) 0.043(2) Uani 1 1 d . . . . .
H45 H 0.9729 0.4034 1.2104 0.051 Uiso 1 1 calc R U . . .
C46 C 0.9413(6) 0.3400(5) 1.2586(5) 0.034(2) Uani 1 1 d . . . . .
C47 C 0.8552(6) 0.2985(6) 1.2161(5) 0.037(2) Uani 1 1 d . . . . .
C48 C 0.8027(7) 0.2469(6) 1.2282(5) 0.040(2) Uani 1 1 d . . . . .
C49 C 0.7147(7) 0.2067(7) 1.1882(6) 0.052(3) Uani 1 1 d . . . . .
H49 H 0.6902 0.2162 1.1519 0.063 Uiso 1 1 calc R U . . .
C50 C 0.6659(8) 0.1566(7) 1.2001(7) 0.063(3) Uani 1 1 d . . . . .
H50 H 0.6079 0.1319 1.1733 0.075 Uiso 1 1 calc R U . . .
C51 C 0.7032(9) 0.1405(7) 1.2551(7) 0.068(4) Uani 1 1 d . . . . .
H51 H 0.6697 0.1040 1.2628 0.081 Uiso 1 1 calc R U . . .
C52 C 0.7857(7) 0.1772(6) 1.2953(6) 0.049(3) Uani 1 1 d . . . . .
H52 H 0.8085 0.1669 1.3315 0.059 Uiso 1 1 calc R U . . .
C53 C 0.8379(7) 0.2310(6) 1.2834(6) 0.042(2) Uani 1 1 d . . . . .
C54 C 0.8213(7) 0.3142(6) 1.1612(5) 0.043(2) Uani 1 1 d . . . . .
C55 C 0.7899(7) 0.3271(6) 1.1148(5) 0.042(2) Uani 1 1 d . . . . .
C56 C 0.7572(6) 0.3394(6) 1.0588(5) 0.038(2) Uani 1 1 d . . . . .
C57 C 0.8036(7) 0.3931(6) 1.0459(6) 0.047(3) Uani 1 1 d . . . . .
H57 H 0.8576 0.4250 1.0773 0.056 Uiso 1 1 calc R U . . .
C58 C 0.7704(8) 0.3997(6) 0.9862(5) 0.048(3) Uani 1 1 d . . . . .
H58 H 0.8024 0.4352 0.9766 0.058 Uiso 1 1 calc R U . . .
C59 C 0.6917(7) 0.3546(6) 0.9423(6) 0.048(3) Uani 1 1 d . . . . .
H59 H 0.6689 0.3605 0.9031 0.057 Uiso 1 1 calc R U . . .
C60 C 0.6783(6) 0.2955(6) 1.0104(5) 0.037(2) Uani 1 1 d . . . . .
H60 H 0.6459 0.2588 1.0183 0.045 Uiso 1 1 calc R U . . .
C61 C 1.5727(7) 0.3428(8) 1.6133(8) 0.062(3) Uani 1 1 d . . . . .
C62 C 1.5800(7) 0.3315(9) 1.6731(7) 0.069(4) Uani 1 1 d . . . . .
H62 H 1.5986 0.3724 1.7189 0.083 Uiso 1 1 calc R U . . .
C63 C 1.5607(8) 0.2619(11) 1.6661(8) 0.072(4) Uani 1 1 d . . . . .
H63 H 1.5663 0.2560 1.7072 0.086 Uiso 1 1 calc R U . . .
C64 C 1.5325(8) 0.1987(9) 1.5981(10) 0.076(4) Uani 1 1 d . . . . .
C65 C 1.5209(7) 0.2102(7) 1.5363(7) 0.058(3) Uani 1 1 d . . . . .
H65 H 1.4992 0.1695 1.4905 0.070 Uiso 1 1 calc R U . . .
C66 C 1.5417(7) 0.2808(7) 1.5443(6) 0.050(3) Uani 1 1 d . . . . .
H66 H 1.5353 0.2878 1.5039 0.060 Uiso 1 1 calc R U . . .
C67 C 1.5843(9) 0.4181(8) 1.6192(8) 0.078(2) Uani 1 1 d . . . . .
H67 H 1.5410 0.4171 1.5810 0.093 Uiso 1 1 calc R U . . .
C68 C 1.6762(12) 0.4439(10) 1.6149(10) 0.114(2) Uani 1 1 d . . . . .
H68A H 1.6833 0.4884 1.6101 0.172 Uiso 1 1 calc R U . . .
H68B H 1.6871 0.4057 1.5740 0.172 Uiso 1 1 calc R U . . .
H68C H 1.7170 0.4543 1.6580 0.172 Uiso 1 1 calc R U . . .
C69 C 1.5865(13) 0.4729(10) 1.6858(10) 0.114(2) Uani 1 1 d . . . . .
H69A H 1.5295 0.4642 1.6948 0.172 Uiso 1 1 calc R U . . .
H69B H 1.6025 0.5206 1.6873 0.172 Uiso 1 1 calc R U . . .
H69C H 1.6289 0.4722 1.7220 0.172 Uiso 1 1 calc R U . . .
C70 C 1.5026(13) 0.1181(12) 1.5827(15) 0.152(10) Uani 1 1 d . . . . .
H70A H 1.5531 0.1009 1.5887 0.227 Uiso 1 1 calc R U . . .
H70B H 1.4668 0.0878 1.5342 0.227 Uiso 1 1 calc R U . . .
H70C H 1.4691 0.1147 1.6156 0.227 Uiso 1 1 calc R U . . .
C71 C 1.1505(8) 0.4073(6) 1.8016(5) 0.047(3) Uani 1 1 d . . . . .
C72 C 1.0773(7) 0.3953(8) 1.7502(6) 0.059(3) Uani 1 1 d . . . . .
H72 H 1.0246 0.3608 1.7411 0.070 Uiso 1 1 calc R U . . .
C73 C 1.0838(8) 0.4363(7) 1.7114(7) 0.060(3) Uani 1 1 d . . . . .
H73 H 1.0344 0.4279 1.6770 0.072 Uiso 1 1 calc R U . . .
C74 C 1.1577(9) 0.4864(7) 1.7223(6) 0.056(3) Uani 1 1 d . . . . .
C75 C 1.2340(8) 0.4999(6) 1.7767(7) 0.056(3) Uani 1 1 d . . . . .
H75 H 1.2864 0.5346 1.7856 0.067 Uiso 1 1 calc R U . . .
C76 C 1.2287(7) 0.4613(6) 1.8150(6) 0.051(3) Uani 1 1 d . . . . .
H76 H 1.2776 0.4709 1.8505 0.061 Uiso 1 1 calc R U . . .
C77 C 1.1511(9) 0.3599(8) 1.8396(8) 0.078(2) Uani 1 1 d . . . . .
H77 H 1.2050 0.3443 1.8374 0.093 Uiso 1 1 calc R U . . .
C78 C 1.0753(12) 0.2907(10) 1.8067(10) 0.114(2) Uani 1 1 d . . . . .
H78A H 1.0213 0.3032 1.8004 0.172 Uiso 1 1 calc R U . . .
H78B H 1.0753 0.2684 1.8379 0.172 Uiso 1 1 calc R U . . .
H78C H 1.0807 0.2561 1.7608 0.172 Uiso 1 1 calc R U . . .
C79 C 1.1563(13) 0.4075(10) 1.9178(10) 0.114(2) Uani 1 1 d . . . . .
H79A H 1.1059 0.4260 1.9217 0.172 Uiso 1 1 calc R U . . .
H79B H 1.2087 0.4487 1.9392 0.172 Uiso 1 1 calc R U . . .
H79C H 1.1575 0.3782 1.9423 0.172 Uiso 1 1 calc R U . . .
C80 C 1.1700(11) 0.5204(8) 1.6749(8) 0.080(4) Uani 1 1 d . . . . .
H80A H 1.1373 0.4851 1.6264 0.120 Uiso 1 1 calc R U . . .
H80B H 1.2312 0.5344 1.6767 0.120 Uiso 1 1 calc R U . . .
H80C H 1.1494 0.5639 1.6909 0.120 Uiso 1 1 calc R U . . .
C81 C 0.8090(8) 0.0970(8) 0.6724(6) 0.060(3) Uani 1 1 d . . . . .
C82 C 0.8864(9) 0.1117(10) 0.7221(8) 0.080(5) Uani 1 1 d . . . . .
H82 H 0.9348 0.1499 0.7304 0.096 Uiso 1 1 calc R U . . .
C83 C 0.8938(14) 0.0717(16) 0.7595(9) 0.128(10) Uani 1 1 d . . . . .
H83 H 0.9478 0.0810 0.7894 0.154 Uiso 1 1 calc R U . . .
C84 C 0.8232(14) 0.0192(11) 0.7526(9) 0.092(5) Uani 1 1 d . . . . .
C85 C 0.7460(10) -0.0007(8) 0.7023(7) 0.072(4) Uani 1 1 d . . . . .
H85 H 0.6990 -0.0398 0.6947 0.086 Uiso 1 1 calc R U . . .
C86 C 0.7376(8) 0.0390(7) 0.6612(6) 0.060(3) Uani 1 1 d . . . . .
H86 H 0.6852 0.0260 0.6277 0.072 Uiso 1 1 calc R U . . .
C87 C 0.7944(9) 0.1383(8) 0.6310(8) 0.078(2) Uani 1 1 d . . . . .
H87 H 0.7340 0.1415 0.6280 0.093 Uiso 1 1 calc R U . . .
C88 C 0.8538(12) 0.2164(10) 0.6653(10) 0.114(2) Uani 1 1 d . . . . .
H88A H 0.8392 0.2467 0.7087 0.172 Uiso 1 1 calc R U . . .
H88B H 0.8464 0.2365 0.6326 0.172 Uiso 1 1 calc R U . . .
H88C H 0.9137 0.2161 0.6766 0.172 Uiso 1 1 calc R U . . .
C89 C 0.8012(13) 0.0958(10) 0.5560(10) 0.114(2) Uani 1 1 d . . . . .
H89A H 0.8569 0.0852 0.5570 0.172 Uiso 1 1 calc R U . . .
H89B H 0.7966 0.1249 0.5316 0.172 Uiso 1 1 calc R U . . .
H89C H 0.7547 0.0498 0.5310 0.172 Uiso 1 1 calc R U . . .
C90 C 0.827(2) -0.0143(13) 0.8008(10) 0.178(13) Uani 1 1 d . . . . .
H90A H 0.8736 0.0177 0.8435 0.266 Uiso 1 1 calc R U . . .
H90B H 0.8370 -0.0621 0.7766 0.266 Uiso 1 1 calc R U . . .
H90C H 0.7720 -0.0204 0.8137 0.266 Uiso 1 1 calc R U . . .
C91 C 0.4452(8) 0.3020(7) 0.8984(7) 0.059(3) Uani 1 1 d . . . . .
C92 C 0.4532(7) 0.2791(9) 0.9529(6) 0.069(4) Uani 1 1 d . . . . .
H92 H 0.4730 0.3148 1.0012 0.083 Uiso 1 1 calc R U . . .
C93 C 0.4311(7) 0.2032(9) 0.9336(7) 0.067(4) Uani 1 1 d . . . . .
H93 H 0.4363 0.1893 0.9697 0.081 Uiso 1 1 calc R U . . .
C94 C 0.4021(7) 0.1487(7) 0.8630(7) 0.058(3) Uani 1 1 d . . . . .
C95 C 0.3950(7) 0.1696(7) 0.8090(6) 0.053(3) Uani 1 1 d . . . . .
H95 H 0.3750 0.1329 0.7610 0.064 Uiso 1 1 calc R U . . .
C96 C 0.4174(7) 0.2444(8) 0.8253(6) 0.061(3) Uani 1 1 d . . . . .
H96 H 0.4142 0.2568 0.7882 0.073 Uiso 1 1 calc R U . . .
C97 C 0.4720(9) 0.3834(8) 0.9176(8) 0.078(2) Uani 1 1 d . . . . .
H97 H 0.5230 0.4074 0.9594 0.093 Uiso 1 1 calc R U . . .
C98 C 0.5018(13) 0.3980(10) 0.8608(10) 0.114(2) Uani 1 1 d . . . . .
H98A H 0.5427 0.3704 0.8440 0.172 Uiso 1 1 calc R U . . .
H98B H 0.5300 0.4503 0.8805 0.172 Uiso 1 1 calc R U . . .
H98C H 0.4521 0.3826 0.8214 0.172 Uiso 1 1 calc R U . . .
C99 C 0.4021(12) 0.4165(10) 0.9426(10) 0.114(2) Uani 1 1 d . . . . .
H99A H 0.3519 0.3976 0.9025 0.172 Uiso 1 1 calc R U . . .
H99B H 0.4232 0.4697 0.9632 0.172 Uiso 1 1 calc R U . . .
H99C H 0.3858 0.4037 0.9782 0.172 Uiso 1 1 calc R U . . .
C100 C 0.3851(10) 0.0687(10) 0.8448(9) 0.093(5) Uani 1 1 d . . . . .
H10A H 0.3229 0.0459 0.8321 0.140 Uiso 1 1 calc R U . . .
H10B H 0.4129 0.0651 0.8856 0.140 Uiso 1 1 calc R U . . .
H10C H 0.4085 0.0436 0.8048 0.140 Uiso 1 1 calc R U . . .
O21 O 0.5683(10) 0.1285(9) 1.0132(8) 0.196(4) Uani 1 1 d G . . . .
C105 C 0.6021(9) 0.0853(8) 0.9841(6) 0.150(5) Uani 1 1 d G . . . .
C106 C 0.5555(14) 0.0058(8) 0.9269(11) 0.197(5) Uani 1 1 d G . . . .
H10D H 0.5851 -0.0271 0.9347 0.296 Uiso 1 1 calc R U . . .
H10E H 0.5559 0.0013 0.8802 0.296 Uiso 1 1 calc R U . . .
H10F H 0.4959 -0.0072 0.9297 0.296 Uiso 1 1 calc R U . . .
C107 C 0.6985(9) 0.1005(13) 0.9957(12) 0.197(5) Uani 1 1 d G . . . .
H10G H 0.7216 0.1427 0.9891 0.296 Uiso 1 1 calc R U . . .
H10H H 0.7118 0.0577 0.9617 0.296 Uiso 1 1 calc R U . . .
H10I H 0.7246 0.1109 1.0437 0.296 Uiso 1 1 calc R U . . .
O22 O 1.3976(11) 0.5184(9) 1.5836(9) 0.196(4) Uani 1 1 d G . . . .
C108 C 1.3363(9) 0.4839(8) 1.5373(7) 0.150(5) Uani 1 1 d G . . . .
C109 C 1.2584(13) 0.5110(13) 1.5230(11) 0.197(5) Uani 1 1 d G . . . .
H10J H 1.2602 0.5549 1.5655 0.296 Uiso 1 1 calc R U . . .
H10K H 1.2050 0.4727 1.5103 0.296 Uiso 1 1 calc R U . . .
H10L H 1.2605 0.5224 1.4841 0.296 Uiso 1 1 calc R U . . .
C110 C 1.3237(15) 0.4066(9) 1.4813(10) 0.197(5) Uani 1 1 d G . . . .
H11A H 1.3312 0.4066 1.4375 0.296 Uiso 1 1 calc R U . . .
H11B H 1.2655 0.3767 1.4730 0.296 Uiso 1 1 calc R U . . .
H11C H 1.3660 0.3863 1.4972 0.296 Uiso 1 1 calc R U . . .
O23 O 0.9448(11) 0.3933(10) 1.5650(9) 0.196(4) Uani 1 1 d G . . . .
C111 C 0.8858(10) 0.3753(7) 1.5185(7) 0.150(5) Uani 1 1 d G . . . .
C112 C 0.8038(12) 0.3121(11) 1.4957(12) 0.197(5) Uani 1 1 d G . . . .
H11D H 0.8153 0.2811 1.5167 0.296 Uiso 1 1 calc R U . . .
H11E H 0.7870 0.2830 1.4441 0.296 Uiso 1 1 calc R U . . .
H11F H 0.7572 0.3321 1.5117 0.296 Uiso 1 1 calc R U . . .
C113 C 0.8783(15) 0.4128(12) 1.4736(11) 0.197(5) Uani 1 1 d G . . . .
H11G H 0.9355 0.4422 1.4788 0.296 Uiso 1 1 calc R U . . .
H11H H 0.8410 0.4446 1.4887 0.296 Uiso 1 1 calc R U . . .
H11I H 0.8533 0.3760 1.4240 0.296 Uiso 1 1 calc R U . . .
O24 O 1.4377(10) 0.2702(10) 1.3959(8) 0.196(4) Uani 1 1 d G . . . .
C114 C 1.4650(9) 0.2390(7) 1.3488(7) 0.150(5) Uani 1 1 d G . . . .
C115 C 1.4102(14) 0.1794(11) 1.2748(8) 0.197(5) Uani 1 1 d G . . . .
H11J H 1.3747 0.1390 1.2786 0.296 Uiso 1 1 calc R U . . .
H11K H 1.4482 0.1613 1.2445 0.296 Uiso 1 1 calc R U . . .
H11L H 1.3729 0.2000 1.2542 0.296 Uiso 1 1 calc R U . . .
C116 C 1.5597(10) 0.2535(14) 1.3516(11) 0.197(5) Uani 1 1 d G . . . .
H11M H 1.5888 0.3058 1.3814 0.296 Uiso 1 1 calc R U . . .
H11N H 1.5671 0.2382 1.3039 0.296 Uiso 1 1 calc R U . . .
H11O H 1.5847 0.2258 1.3715 0.296 Uiso 1 1 calc R U . . .
C101 C 1.4752(4) 0.6472(3) 1.8210(4) 0.281(11) Uani 1 1 d G . . . .
F1 F 1.3929(5) 0.6446(5) 1.7955(6) 0.230(3) Uani 1 1 d G . . . .
F2 F 1.5183(6) 0.6448(5) 1.7720(5) 0.230(3) Uani 1 1 d G . . . .
F3 F 1.5110(6) 0.7132(3) 1.8793(5) 0.230(3) Uani 1 1 d G . . . .
S1 S 1.4774(2) 0.5707(2) 1.8413(2) 0.1128(17) Uani 1 1 d G . . . .
O9 O 1.4284(4) 0.5825(4) 1.8946(3) 0.1167(12) Uani 1 1 d G . . . .
O10 O 1.4365(5) 0.5059(3) 1.7729(3) 0.1167(12) Uani 1 1 d G . . . .
O11 O 1.5698(3) 0.5836(4) 1.8687(4) 0.1167(12) Uani 1 1 d G . . . .
C102 C 0.8090(2) 0.4582(4) 1.8126(4) 0.281(11) Uani 1 1 d G . . . .
F4 F 0.7925(5) 0.5241(6) 1.8351(6) 0.230(3) Uani 1 1 d G . . . .
F5 F 0.7466(2) 0.4139(6) 1.8220(5) 0.230(3) Uani 1 1 d G . . . .
F6 F 0.8011(5) 0.4302(6) 1.7421(4) 0.230(3) Uani 1 1 d G . . . .
S2 S 0.9178(2) 0.46779(19) 1.86100(18) 0.0710(9) Uani 1 1 d G . . . .
O12 O 0.9756(3) 0.5168(3) 1.8444(4) 0.1167(12) Uani 1 1 d G . . . .
O13 O 0.9129(4) 0.4983(4) 1.9344(2) 0.1167(12) Uani 1 1 d G . . . .
O14 O 0.9238(4) 0.3925(2) 1.8289(4) 0.1167(12) Uani 1 1 d G . . . .
C103 C 1.6091(3) 0.0598(4) 1.3893(3) 0.281(11) Uani 1 1 d G . . . .
F7 F 1.6449(4) 0.1333(5) 1.4187(4) 0.230(3) Uani 1 1 d G . . . .
F8 F 1.6636(3) 0.0269(6) 1.3551(6) 0.230(3) Uani 1 1 d G . . . .
F9 F 1.6055(5) 0.0441(6) 1.4433(4) 0.230(3) Uani 1 1 d G . . . .
S3 S 1.5007(2) 0.03005(19) 1.32876(18) 0.0787(10) Uani 1 1 d G . . . .
O15 O 1.4516(4) 0.0707(4) 1.3749(3) 0.1167(12) Uani 1 1 d G . . . .
O16 O 1.5185(4) 0.0516(4) 1.2756(3) 0.1167(12) Uani 1 1 d G . . . .
O17 O 1.4728(4) -0.0490(2) 1.3040(4) 0.1167(12) Uani 1 1 d G . . . .
C104 C 1.1819(2) 0.0790(4) 0.7021(3) 0.281(11) Uani 1 1 d G . . . .
F10 F 1.2151(4) 0.0219(6) 0.6908(6) 0.230(3) Uani 1 1 d G . . . .
F11 F 1.1857(5) 0.1143(5) 0.7715(3) 0.230(3) Uani 1 1 d G . . . .
F12 F 1.2351(3) 0.1252(5) 0.6873(5) 0.230(3) Uani 1 1 d G . . . .
S4 S 1.06967(16) 0.04707(15) 0.64681(15) 0.0512(7) Uani 1 1 d G . . . .
O18 O 1.0787(4) 0.0109(3) 0.57454(18) 0.1167(12) Uani 1 1 d G . . . .
O19 O 1.0239(3) -0.0011(3) 0.6704(3) 0.1167(12) Uani 1 1 d G . . . .
O20 O 1.0465(4) 0.1154(2) 0.6653(4) 0.1167(12) Uani 1 1 d G . . . .
N1 N 1.3316(5) 0.1945(5) 1.5317(4) 0.0377(19) Uani 1 1 d . . . . .
N2 N 1.1113(5) 0.2886(4) 1.6077(4) 0.0358(18) Uani 1 1 d . . . . .
N3 N 0.8560(6) 0.2063(5) 0.8733(5) 0.047(2) Uani 1 1 d . . . . .
N4 N 0.6443(5) 0.3007(5) 0.9534(4) 0.0370(18) Uani 1 1 d . . . . .
O1 O 1.3834(4) 0.3479(4) 1.6030(3) 0.0381(15) Uani 1 1 d . . . . .
O2 O 1.2737(4) 0.3900(4) 1.6396(4) 0.0425(16) Uani 1 1 d . . . . .
O3 O 1.3778(4) 0.2783(4) 1.6816(3) 0.0384(15) Uani 1 1 d . . . . .
O4 O 1.2655(4) 0.3173(4) 1.7156(3) 0.0412(16) Uani 1 1 d . . . . .
O5 O 0.7074(5) 0.1862(4) 0.7678(4) 0.0518(19) Uani 1 1 d . . . . .
O6 O 0.5953(5) 0.2242(4) 0.8040(4) 0.0467(17) Uani 1 1 d . . . . .
O7 O 0.6962(5) 0.1029(4) 0.8337(4) 0.0474(17) Uani 1 1 d . . . . .
O8 O 0.5911(4) 0.1464(4) 0.8765(4) 0.0446(17) Uani 1 1 d . . . . .
Ru1 Ru 1.44950(5) 0.27071(5) 1.60485(4) 0.0397(2) Uani 1 1 d . . . . .
Ru2 Ru 1.18648(5) 0.38251(5) 1.70195(4) 0.0391(2) Uani 1 1 d . . . . .
Ru3 Ru 0.78345(6) 0.11705(6) 0.77354(5) 0.0513(3) Uani 1 1 d . . . . .
Ru4 Ru 0.52593(5) 0.22587(5) 0.88040(4) 0.0430(2) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 C1 O1 126.8(9) . .
O2 C1 C2 117.3(8) . .
O1 C1 C2 115.8(9) . .
O3 C2 O4 124.0(9) . .
O3 C2 C1 118.4(8) . .
O4 C2 C1 117.4(9) . .
O5 C3 O6 125.0(10) . .
O5 C3 C4 117.1(9) . .
O6 C3 C4 117.9(9) . .
O8 C4 O7 124.9(10) . .
O8 C4 C3 117.6(9) . .
O7 C4 C3 117.5(9) . .
N1 C5 C6 122.8(10) . .
N1 C5 H5 118.6 . .
C6 C5 H5 118.6 . .
C7 C6 C5 119.4(10) . .
C7 C6 H6 120.3 . .
C5 C6 H6 120.3 . .
C8 C7 C6 117.5(10) . .
C8 C7 H7 121.2 . .
C6 C7 H7 121.2 . .
C7 C8 C9 119.5(9) . .
C7 C8 C10 120.2(10) . .
C9 C8 C10 120.1(10) . .
N1 C9 C8 120.9(9) . .
N1 C9 H9 119.5 . .
C8 C9 H9 119.6 . .
C11 C10 C8 178.2(11) . .
C10 C11 C12 177.0(13) . .
C13 C12 C11 118.7(10) . .
C13 C12 C25 120.6(9) . .
C11 C12 C25 120.7(10) . .
C12 C13 C14 122.9(10) . .
C12 C13 C18 119.5(10) . .
C14 C13 C18 117.5(11) . .
C15 C14 C13 121.5(11) . .
C15 C14 H14 119.2 . .
C13 C14 H14 119.3 . .
C14 C15 C16 120.6(12) . .
C14 C15 H15 119.7 . .
C16 C15 H15 119.7 . .
C17 C16 C15 121.1(12) . .
C17 C16 H16 119.4 . .
C15 C16 H16 119.4 . .
C16 C17 C18 121.0(11) . .
C16 C17 H17 119.5 . .
C18 C17 H17 119.5 . .
C19 C18 C17 123.0(9) . .
C19 C18 C13 118.7(9) . .
C17 C18 C13 118.3(10) . .
C20 C19 C18 122.4(9) . .
C20 C19 C26 119.9(10) . .
C18 C19 C26 117.5(10) . .
C19 C20 C21 122.8(9) . .
C19 C20 C25 118.4(10) . .
C21 C20 C25 118.7(10) . .
C22 C21 C20 121.7(10) . .
C22 C21 H21 119.1 . .
C20 C21 H21 119.1 . .
C21 C22 C23 119.4(11) . .
C21 C22 H22 120.3 . .
C23 C22 H22 120.3 . .
C24 C23 C22 120.4(11) . .
C24 C23 H23 119.8 . .
C22 C23 H23 119.8 . .
C23 C24 C25 121.2(10) . .
C23 C24 H24 119.4 . .
C25 C24 H24 119.4 . .
C24 C25 C12 121.5(9) . .
C24 C25 C20 118.4(10) . .
C12 C25 C20 120.1(10) . .
C27 C26 C19 178.9(13) . .
C26 C27 C28 175.2(13) . .
C32 C28 C29 118.4(9) . .
C32 C28 C27 121.4(10) . .
C29 C28 C27 120.1(10) . .
C30 C29 C28 118.7(11) . .
C30 C29 H29 120.6 . .
C28 C29 H29 120.6 . .
C29 C30 C31 119.3(11) . .
C29 C30 H30 120.4 . .
C31 C30 H30 120.4 . .
N3 C31 C30 122.9(10) . .
N3 C31 H31 118.5 . .
C30 C31 H31 118.5 . .
N3 C32 C28 123.3(10) . .
N3 C32 H32 118.3 . .
C28 C32 H32 118.3 . .
N2 C33 C34 121.3(9) . .
N2 C33 H33 119.4 . .
C34 C33 H33 119.4 . .
C33 C34 C35 120.4(10) . .
C33 C34 H34 119.8 . .
C35 C34 H34 119.8 . .
C34 C35 C36 119.1(10) . .
C34 C35 H35 120.5 . .
C36 C35 H35 120.4 . .
C35 C36 C37 118.2(9) . .
C35 C36 C38 121.7(10) . .
C37 C36 C38 120.1(10) . .
N2 C37 C36 122.9(9) . .
N2 C37 H37 118.5 . .
C36 C37 H37 118.5 . .
C39 C38 C36 178.2(12) . .
C38 C39 C40 176.2(12) . .
C41 C40 C39 119.8(9) . .
C41 C40 C53 122.1(9) . .
C39 C40 C53 118.1(9) . .
C40 C41 C42 123.5(9) . .
C40 C41 C46 119.3(9) . .
C42 C41 C46 117.2(9) . .
C43 C42 C41 121.6(10) . .
C43 C42 H42 119.2 . .
C41 C42 H42 119.2 . .
C42 C43 C44 120.1(11) . .
C42 C43 H43 119.9 . .
C44 C43 H43 119.9 . .
C45 C44 C43 121.3(11) . .
C45 C44 H44 119.4 . .
C43 C44 H44 119.4 . .
C44 C45 C46 121.1(9) . .
C44 C45 H45 119.5 . .
C46 C45 H45 119.5 . .
C45 C46 C47 123.1(8) . .
C45 C46 C41 118.7(9) . .
C47 C46 C41 118.2(9) . .
C48 C47 C46 122.8(8) . .
C48 C47 C54 119.6(9) . .
C46 C47 C54 117.5(9) . .
C47 C48 C49 123.9(9) . .
C47 C48 C53 119.1(9) . .
C49 C48 C53 117.0(10) . .
C50 C49 C48 122.9(11) . .
C50 C49 H49 118.6 . .
C48 C49 H49 118.6 . .
C49 C50 C51 119.2(11) . .
C49 C50 H50 120.4 . .
C51 C50 H50 120.4 . .
C52 C51 C50 120.8(11) . .
C52 C51 H51 119.6 . .
C50 C51 H51 119.6 . .
C51 C52 C53 120.4(11) . .
C51 C52 H52 119.8 . .
C53 C52 H52 119.8 . .
C52 C53 C40 121.8(10) . .
C52 C53 C48 119.7(10) . .
C40 C53 C48 118.5(9) . .
C55 C54 C47 177.9(12) . .
C54 C55 C56 176.2(11) . .
C60 C56 C57 116.1(9) . .
C60 C56 C55 121.4(10) . .
C57 C56 C55 122.4(9) . .
C56 C57 C58 120.0(10) . .
C56 C57 H57 120.0 . .
C58 C57 H57 120.0 . .
C59 C58 C57 119.5(11) . .
C59 C58 H58 120.2 . .
C57 C58 H58 120.2 . .
C58 C59 N4 121.9(9) . .
C58 C59 H59 119.0 . .
N4 C59 H59 119.0 . .
N4 C60 C56 125.6(9) . .
N4 C60 H60 117.2 . .
C56 C60 H60 117.2 . .
C62 C61 C66 119.1(13) . .
C62 C61 C67 122.2(14) . .
C66 C61 C67 118.1(12) . .
C62 C61 Ru1 70.4(7) . .
C66 C61 Ru1 69.7(6) . .
C67 C61 Ru1 124.7(8) . .
C63 C62 C61 121.2(14) . .
C63 C62 Ru1 71.4(8) . .
C61 C62 Ru1 72.1(7) . .
C63 C62 H62 119.4 . .
C61 C62 H62 119.4 . .
Ru1 C62 H62 129.6 . .
C62 C63 C64 121.2(13) . .
C62 C63 Ru1 71.8(8) . .
C64 C63 Ru1 71.8(7) . .
C62 C63 H63 119.4 . .
C64 C63 H63 119.4 . .
Ru1 C63 H63 129.6 . .
C63 C64 C65 117.6(13) . .
C63 C64 C70 126.4(16) . .
C65 C64 C70 115.6(18) . .
C63 C64 Ru1 70.2(8) . .
C65 C64 Ru1 68.8(6) . .
C70 C64 Ru1 126.3(10) . .
C66 C65 C64 120.4(13) . .
C66 C65 Ru1 72.0(6) . .
C64 C65 Ru1 72.2(7) . .
C66 C65 H65 119.8 . .
C64 C65 H65 119.8 . .
Ru1 C65 H65 128.1 . .
C65 C66 C61 120.4(11) . .
C65 C66 Ru1 70.5(6) . .
C61 C66 Ru1 72.2(6) . .
C65 C66 H66 119.8 . .
C61 C66 H66 119.8 . .
Ru1 C66 H66 130.0 . .
C69 C67 C61 114.7(15) . .
C69 C67 C68 100.7(15) . .
C61 C67 C68 106.8(13) . .
C69 C67 H67 111.4 . .
C61 C67 H67 111.4 . .
C68 C67 H67 111.4 . .
C67 C68 H68A 109.5 . .
C67 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
C67 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
C67 C69 H69A 109.5 . .
C67 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
C67 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
C64 C70 H70A 109.5 . .
C64 C70 H70B 109.5 . .
H70A C70 H70B 109.5 . .
C64 C70 H70C 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
C72 C71 C76 118.8(10) . .
C72 C71 C77 122.0(12) . .
C76 C71 C77 119.0(11) . .
C72 C71 Ru2 71.5(5) . .
C76 C71 Ru2 70.8(6) . .
C77 C71 Ru2 125.1(8) . .
C71 C72 C73 119.3(11) . .
C71 C72 Ru2 71.0(5) . .
C73 C72 Ru2 70.4(6) . .
C71 C72 H72 120.4 . .
C73 C72 H72 120.4 . .
Ru2 C72 H72 130.8 . .
C74 C73 C72 122.7(12) . .
C74 C73 Ru2 72.6(7) . .
C72 C73 Ru2 71.1(6) . .
C74 C73 H73 118.6 . .
C72 C73 H73 118.6 . .
Ru2 C73 H73 130.5 . .
C73 C74 C75 118.2(11) . .
C73 C74 C80 123.3(13) . .
C75 C74 C80 117.8(13) . .
C73 C74 Ru2 71.4(7) . .
C75 C74 Ru2 69.9(6) . .
C80 C74 Ru2 122.3(8) . .
C76 C75 C74 119.9(11) . .
C76 C75 Ru2 71.5(7) . .
C74 C75 Ru2 70.9(6) . .
C76 C75 H75 120.1 . .
C74 C75 H75 120.1 . .
Ru2 C75 H75 130.0 . .
C75 C76 C71 121.2(11) . .
C75 C76 Ru2 71.4(7) . .
C71 C76 Ru2 70.9(6) . .
C75 C76 H76 119.4 . .
C71 C76 H76 119.4 . .
Ru2 C76 H76 131.1 . .
C78 C77 C79 110.7(14) . .
C78 C77 C71 114.8(13) . .
C79 C77 C71 108.8(13) . .
C78 C77 H77 107.4 . .
C79 C77 H77 107.4 . .
C71 C77 H77 107.4 . .
C77 C78 H78A 109.5 . .
C77 C78 H78B 109.5 . .
H78A C78 H78B 109.5 . .
C77 C78 H78C 109.5 . .
H78A C78 H78C 109.5 . .
H78B C78 H78C 109.5 . .
C77 C79 H79A 109.5 . .
C77 C79 H79B 109.5 . .
H79A C79 H79B 109.5 . .
C77 C79 H79C 109.5 . .
H79A C79 H79C 109.5 . .
H79B C79 H79C 109.5 . .
C74 C80 H80A 109.5 . .
C74 C80 H80B 109.5 . .
H80A C80 H80B 109.5 . .
C74 C80 H80C 109.5 . .
H80A C80 H80C 109.5 . .
H80B C80 H80C 109.5 . .
C82 C81 C86 116.9(12) . .
C82 C81 C87 126.4(13) . .
C86 C81 C87 116.7(12) . .
C82 C81 Ru3 69.8(6) . .
C86 C81 Ru3 71.2(6) . .
C87 C81 Ru3 128.4(9) . .
C83 C82 C81 122.7(16) . .
C83 C82 Ru3 73.3(8) . .
C81 C82 Ru3 71.7(6) . .
C83 C82 H82 118.7 . .
C81 C82 H82 118.7 . .
Ru3 C82 H82 128.9 . .
C84 C83 C82 120.5(15) . .
C84 C83 Ru3 70.4(9) . .
C82 C83 Ru3 68.8(8) . .
C84 C83 H83 119.8 . .
C82 C83 H83 119.7 . .
Ru3 C83 H83 134.6 . .
C83 C84 C85 119.8(16) . .
C83 C84 C90 121(2) . .
C85 C84 C90 120(2) . .
C83 C84 Ru3 72.9(11) . .
C85 C84 Ru3 71.8(8) . .
C90 C84 Ru3 124.7(12) . .
C84 C85 C86 120.1(15) . .
C84 C85 Ru3 70.7(9) . .
C86 C85 Ru3 70.0(7) . .
C84 C85 H85 119.9 . .
C86 C85 H85 119.9 . .
Ru3 C85 H85 132.5 . .
C81 C86 C85 119.6(12) . .
C81 C86 Ru3 70.5(7) . .
C85 C86 Ru3 70.5(7) . .
C81 C86 H86 120.2 . .
C85 C86 H86 120.2 . .
Ru3 C86 H86 131.5 . .
C89 C87 C81 110.6(13) . .
C89 C87 C88 109.8(14) . .
C81 C87 C88 114.5(13) . .
C89 C87 H87 107.2 . .
C81 C87 H87 107.2 . .
C88 C87 H87 107.2 . .
C87 C88 H88A 109.5 . .
C87 C88 H88B 109.5 . .
H88A C88 H88B 109.5 . .
C87 C88 H88C 109.5 . .
H88A C88 H88C 109.5 . .
H88B C88 H88C 109.5 . .
C87 C89 H89A 109.5 . .
C87 C89 H89B 109.5 . .
H89A C89 H89B 109.5 . .
C87 C89 H89C 109.5 . .
H89A C89 H89C 109.5 . .
H89B C89 H89C 109.5 . .
C84 C90 H90A 109.5 . .
C84 C90 H90B 109.5 . .
H90A C90 H90B 109.5 . .
C84 C90 H90C 109.5 . .
H90A C90 H90C 109.5 . .
H90B C90 H90C 109.5 . .
C96 C91 C92 116.8(12) . .
C96 C91 C97 121.8(13) . .
C92 C91 C97 121.2(12) . .
C96 C91 Ru4 69.7(6) . .
C92 C91 Ru4 68.6(6) . .
C97 C91 Ru4 128.8(9) . .
C93 C92 C91 120.2(11) . .
C93 C92 Ru4 70.7(7) . .
C91 C92 Ru4 72.6(6) . .
C93 C92 H92 119.9 . .
C91 C92 H92 119.9 . .
Ru4 C92 H92 129.3 . .
C94 C93 C92 121.9(12) . .
C94 C93 Ru4 73.1(7) . .
C92 C93 Ru4 70.8(7) . .
C94 C93 H93 119.0 . .
C92 C93 H93 119.0 . .
Ru4 C93 H93 129.6 . .
C93 C94 C95 118.9(13) . .
C93 C94 C100 120.2(13) . .
C95 C94 C100 120.7(12) . .
C93 C94 Ru4 69.6(7) . .
C95 C94 Ru4 71.1(7) . .
C100 C94 Ru4 127.4(9) . .
C96 C95 C94 121.3(11) . .
C96 C95 Ru4 70.6(6) . .
C94 C95 Ru4 71.3(6) . .
C96 C95 H95 119.3 . .
C94 C95 H95 119.3 . .
Ru4 C95 H95 131.7 . .
C95 C96 C91 120.7(12) . .
C95 C96 Ru4 71.7(6) . .
C91 C96 Ru4 71.8(6) . .
C95 C96 H96 119.6 . .
C91 C96 H96 119.6 . .
Ru4 C96 H96 129.2 . .
C99 C97 C98 114.6(15) . .
C99 C97 C91 109.2(12) . .
C98 C97 C91 114.1(13) . .
C99 C97 H97 106.1 . .
C98 C97 H97 106.1 . .
C91 C97 H97 106.1 . .
C97 C98 H98A 109.5 . .
C97 C98 H98B 109.5 . .
H98A C98 H98B 109.5 . .
C97 C98 H98C 109.5 . .
H98A C98 H98C 109.5 . .
H98B C98 H98C 109.5 . .
C97 C99 H99A 109.5 . .
C97 C99 H99B 109.5 . .
H99A C99 H99B 109.5 . .
C97 C99 H99C 109.5 . .
H99A C99 H99C 109.5 . .
H99B C99 H99C 109.5 . .
C94 C100 H10A 109.5 . .
C94 C100 H10B 109.5 . .
H10A C100 H10B 109.5 . .
C94 C100 H10C 109.5 . .
H10A C100 H10C 109.5 . .
H10B C100 H10C 109.5 . .
O21 C105 C107 124.0 . .
O21 C105 C106 125.1 . .
C107 C105 C106 110.9 . .
C105 C106 H10D 109.5 . .
C105 C106 H10E 109.5 . .
H10D C106 H10E 109.5 . .
C105 C106 H10F 109.5 . .
H10D C106 H10F 109.5 . .
H10E C106 H10F 109.5 . .
C105 C107 H10G 109.5 . .
C105 C107 H10H 109.5 . .
H10G C107 H10H 109.5 . .
C105 C107 H10I 109.5 . .
H10G C107 H10I 109.5 . .
H10H C107 H10I 109.5 . .
O22 C108 C110 124.0 . .
O22 C108 C109 125.1 . .
C110 C108 C109 110.9 . .
C108 C109 H10J 109.9 . .
C108 C109 H10K 109.9 . .
H10J C109 H10K 109.1 . .
C108 C109 H10L 109.9 . .
H10J C109 H10L 109.1 . .
H10K C109 H10L 109.1 . .
C108 C110 H11A 109.5 . .
C108 C110 H11B 109.5 . .
H11A C110 H11B 109.5 . .
C108 C110 H11C 109.5 . .
H11A C110 H11C 109.5 . .
H11B C110 H11C 109.5 . .
O23 C111 C113 124.00(6) . .
O23 C111 C112 125.1 . .
C113 C111 C112 110.9 . .
C111 C112 H11D 109.5 . .
C111 C112 H11E 109.5 . .
H11D C112 H11E 109.5 . .
C111 C112 H11F 109.5 . .
H11D C112 H11F 109.5 . .
H11E C112 H11F 109.5 . .
C111 C113 H11G 109.5 . .
C111 C113 H11H 109.5 . .
H11G C113 H11H 109.5 . .
C111 C113 H11I 109.5 . .
H11G C113 H11I 109.5 . .
H11H C113 H11I 109.5 . .
O24 C114 C116 124.0 . .
O24 C114 C115 125.1 . .
C116 C114 C115 110.9 . .
C114 C115 H11J 109.5 . .
C114 C115 H11K 109.5 . .
H11J C115 H11K 109.5 . .
C114 C115 H11L 109.5 . .
H11J C115 H11L 109.5 . .
H11K C115 H11L 109.5 . .
C114 C116 H11M 109.5 . .
C114 C116 H11N 109.5 . .
H11M C116 H11N 109.5 . .
C114 C116 H11O 109.5 . .
H11M C116 H11O 109.5 . .
H11N C116 H11O 109.5 . .
F2 C101 F3 107.7 . .
F2 C101 F1 107.5 . .
F3 C101 F1 107.0 . .
F2 C101 S1 111.5 . .
F3 C101 S1 111.7 . .
F1 C101 S1 111.2 . .
O10 S1 O9 115.5 . .
O10 S1 O11 115.5 . .
O9 S1 O11 113.9 . .
O10 S1 C101 103.1 . .
O9 S1 C101 103.4 . .
O11 S1 C101 103.0 . .
F5 C102 F6 107.7 . .
F5 C102 F4 107.5 . .
F6 C102 F4 107.0 . .
F5 C102 S2 111.5 . .
F6 C102 S2 111.7 . .
F4 C102 S2 111.3 . .
O13 S2 O12 115.5 . .
O13 S2 O14 115.5 . .
O12 S2 O14 113.9 . .
O13 S2 C102 103.1 . .
O12 S2 C102 103.4 . .
O14 S2 C102 103.0 . .
F8 C103 F9 107.7 . .
F8 C103 F7 107.5 . .
F9 C103 F7 107.0 . .
F8 C103 S3 111.5 . .
F9 C103 S3 111.7 . .
F7 C103 S3 111.2 . .
O16 S3 O15 115.5 . .
O16 S3 O17 115.5 . .
O15 S3 O17 113.9 . .
O16 S3 C103 103.1 . .
O15 S3 C103 103.4 . .
O17 S3 C103 103.0 . .
F11 C104 F12 107.7 . .
F11 C104 F10 107.5 . .
F12 C104 F10 107.0 . .
F11 C104 S4 111.5 . .
F12 C104 S4 111.7 . .
F10 C104 S4 111.2 . .
O19 S4 O18 115.5 . .
O19 S4 O20 115.5 . .
O18 S4 O20 113.9 . .
O19 S4 C104 103.1 . .
O18 S4 C104 103.4 . .
O20 S4 C104 103.0 . .
C5 N1 C9 119.8(9) . .
C5 N1 Ru1 120.9(7) . .
C9 N1 Ru1 119.0(7) . .
C37 N2 C33 118.0(9) . .
C37 N2 Ru2 119.8(7) . .
C33 N2 Ru2 122.2(6) . .
C32 N3 C31 117.2(10) . .
C32 N3 Ru3 119.9(7) . .
C31 N3 Ru3 122.3(7) . .
C60 N4 C59 116.9(9) . .
C60 N4 Ru4 121.6(7) . .
C59 N4 Ru4 121.4(6) . .
C1 O1 Ru1 114.1(6) . .
C1 O2 Ru2 114.3(6) . .
C2 O3 Ru1 112.2(6) . .
C2 O4 Ru2 112.6(6) . .
C3 O5 Ru3 113.5(7) . .
C3 O6 Ru4 111.7(6) . .
C4 O7 Ru3 112.9(7) . .
C4 O8 Ru4 112.6(7) . .
N1 Ru1 O1 82.1(3) . .
N1 Ru1 O3 83.5(3) . .
O1 Ru1 O3 78.0(2) . .
N1 Ru1 C65 90.0(4) . .
O1 Ru1 C65 132.8(4) . .
O3 Ru1 C65 147.4(4) . .
N1 Ru1 C66 107.6(4) . .
O1 Ru1 C66 101.5(4) . .
O3 Ru1 C66 168.8(4) . .
C65 Ru1 C66 37.5(5) . .
N1 Ru1 C63 134.1(6) . .
O1 Ru1 C63 141.8(6) . .
O3 Ru1 C63 92.7(4) . .
C65 Ru1 C63 69.3(5) . .
C66 Ru1 C63 80.8(5) . .
N1 Ru1 C62 169.4(5) . .
O1 Ru1 C62 108.2(5) . .
O3 Ru1 C62 101.0(4) . .
C65 Ru1 C62 81.0(5) . .
C66 Ru1 C62 68.3(5) . .
C63 Ru1 C62 36.8(5) . .
N1 Ru1 C64 101.7(5) . .
O1 Ru1 C64 170.1(4) . .
O3 Ru1 C64 111.3(4) . .
C65 Ru1 C64 39.0(5) . .
C66 Ru1 C64 68.7(5) . .
C63 Ru1 C64 38.0(6) . .
C62 Ru1 C64 67.7(6) . .
N1 Ru1 C61 142.8(4) . .
O1 Ru1 C61 90.9(4) . .
O3 Ru1 C61 130.9(4) . .
C65 Ru1 C61 68.2(5) . .
C66 Ru1 C61 38.0(5) . .
C63 Ru1 C61 67.3(5) . .
C62 Ru1 C61 37.5(5) . .
C64 Ru1 C61 80.5(5) . .
N2 Ru2 O2 84.3(3) . .
N2 Ru2 O4 87.7(3) . .
O2 Ru2 O4 78.3(2) . .
N2 Ru2 C73 93.3(4) . .
O2 Ru2 C73 122.0(4) . .
O4 Ru2 C73 159.7(4) . .
N2 Ru2 C75 155.4(4) . .
O2 Ru2 C75 93.0(4) . .
O4 Ru2 C75 115.7(4) . .
C73 Ru2 C75 67.4(5) . .
N2 Ru2 C76 158.2(4) . .
O2 Ru2 C76 116.9(4) . .
O4 Ru2 C76 91.8(4) . .
C73 Ru2 C76 79.8(5) . .
C75 Ru2 C76 37.1(4) . .
N2 Ru2 C71 120.0(4) . .
O2 Ru2 C71 154.3(4) . .
O4 Ru2 C71 93.5(3) . .
C73 Ru2 C71 68.5(4) . .
C75 Ru2 C71 68.4(5) . .
C76 Ru2 C71 38.3(4) . .
N2 Ru2 C72 93.8(4) . .
O2 Ru2 C72 160.4(4) . .
O4 Ru2 C72 121.2(4) . .
C73 Ru2 C72 38.5(4) . .
C75 Ru2 C72 80.6(5) . .
C76 Ru2 C72 67.9(4) . .
C71 Ru2 C72 37.5(4) . .
N2 Ru2 C74 116.6(4) . .
O2 Ru2 C74 95.4(4) . .
O4 Ru2 C74 154.4(4) . .
C73 Ru2 C74 36.0(5) . .
C75 Ru2 C74 39.2(4) . .
C76 Ru2 C74 68.8(4) . .
C71 Ru2 C74 81.5(4) . .
C72 Ru2 C74 67.9(5) . .
O5 Ru3 N3 86.5(3) . .
O5 Ru3 O7 78.9(3) . .
N3 Ru3 O7 82.4(3) . .
O5 Ru3 C82 117.3(5) . .
N3 Ru3 C82 96.9(5) . .
O7 Ru3 C82 163.7(5) . .
O5 Ru3 C81 91.3(4) . .
N3 Ru3 C81 125.6(4) . .
O7 Ru3 C81 150.1(4) . .
C82 Ru3 C81 38.5(5) . .
O5 Ru3 C84 160.8(6) . .
N3 Ru3 C84 111.6(6) . .
O7 Ru3 C84 96.7(6) . .
C82 Ru3 C84 68.4(7) . .
C81 Ru3 C84 83.3(6) . .
O5 Ru3 C86 94.5(4) . .
N3 Ru3 C86 163.8(4) . .
O7 Ru3 C86 113.7(4) . .
C82 Ru3 C86 68.3(5) . .
C81 Ru3 C86 38.3(5) . .
C84 Ru3 C86 70.0(6) . .
O5 Ru3 C85 123.4(5) . .
N3 Ru3 C85 147.8(5) . .
O7 Ru3 C85 91.5(4) . .
C82 Ru3 C85 80.5(6) . .
C81 Ru3 C85 70.3(5) . .
C84 Ru3 C85 37.5(6) . .
C86 Ru3 C85 39.5(5) . .
O5 Ru3 C83 154.8(9) . .
N3 Ru3 C83 91.7(6) . .
O7 Ru3 C83 125.8(8) . .
C82 Ru3 C83 37.9(7) . .
C81 Ru3 C83 69.4(6) . .
C84 Ru3 C83 36.7(8) . .
C86 Ru3 C83 80.6(6) . .
C85 Ru3 C83 66.5(8) . .
N4 Ru4 O6 83.1(3) . .
N4 Ru4 O8 82.9(3) . .
O6 Ru4 O8 79.3(3) . .
N4 Ru4 C93 111.8(4) . .
O6 Ru4 C93 164.8(5) . .
O8 Ru4 C93 99.0(4) . .
N4 Ru4 C92 91.3(4) . .
O6 Ru4 C92 149.2(5) . .
O8 Ru4 C92 130.2(5) . .
C93 Ru4 C92 38.5(5) . .
N4 Ru4 C96 130.5(4) . .
O6 Ru4 C96 91.3(4) . .
O8 Ru4 C96 144.3(4) . .
C93 Ru4 C96 81.2(5) . .
C92 Ru4 C96 69.5(5) . .
N4 Ru4 C95 167.8(4) . .
O6 Ru4 C95 98.6(4) . .
O8 Ru4 C95 109.4(4) . .
C93 Ru4 C95 67.5(5) . .
C92 Ru4 C95 81.0(5) . .
C96 Ru4 C95 37.7(4) . .
N4 Ru4 C94 146.7(4) . .
O6 Ru4 C94 127.6(4) . .
O8 Ru4 C94 90.1(4) . .
C93 Ru4 C94 37.3(5) . .
C92 Ru4 C94 68.7(5) . .
C96 Ru4 C94 68.5(5) . .
C95 Ru4 C94 37.5(4) . .
N4 Ru4 C91 99.4(4) . .
O6 Ru4 C91 112.1(4) . .
O8 Ru4 C91 168.5(4) . .
C93 Ru4 C91 69.6(5) . .
C92 Ru4 C91 38.9(5) . .
C96 Ru4 C91 38.5(4) . .
C95 Ru4 C91 68.7(4) . .
C94 Ru4 C91 81.9(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.226(11) .
C1 O1 1.244(11) .
C1 C2 1.509(13) .
C2 O3 1.243(11) .
C2 O4 1.256(11) .
C3 O5 1.236(11) .
C3 O6 1.254(11) .
C3 C4 1.517(14) .
C4 O8 1.235(12) .
C4 O7 1.240(12) .
C5 N1 1.302(13) .
C5 C6 1.380(15) .
C5 H5 0.9300 .
C6 C7 1.370(14) .
C6 H6 0.9300 .
C7 C8 1.369(14) .
C7 H7 0.9300 .
C8 C9 1.413(14) .
C8 C10 1.427(14) .
C9 N1 1.306(11) .
C9 H9 0.9300 .
C10 C11 1.190(13) .
C11 C12 1.384(13) .
C12 C13 1.380(15) .
C12 C25 1.414(15) .
C13 C14 1.391(16) .
C13 C18 1.452(14) .
C14 C15 1.368(17) .
C14 H14 0.9300 .
C15 C16 1.368(17) .
C15 H15 0.9300 .
C16 C17 1.349(17) .
C16 H16 0.9300 .
C17 C18 1.405(15) .
C17 H17 0.9300 .
C18 C19 1.391(15) .
C19 C20 1.388(14) .
C19 C26 1.427(14) .
C20 C21 1.396(15) .
C20 C25 1.431(13) .
C21 C22 1.320(15) .
C21 H21 0.9300 .
C22 C23 1.434(15) .
C22 H22 0.9300 .
C23 C24 1.337(16) .
C23 H23 0.9300 .
C24 C25 1.384(14) .
C24 H24 0.9300 .
C26 C27 1.188(13) .
C27 C28 1.408(13) .
C28 C32 1.355(15) .
C28 C29 1.393(15) .
C29 C30 1.351(14) .
C29 H29 0.9300 .
C30 C31 1.367(16) .
C30 H30 0.9300 .
C31 N3 1.334(14) .
C31 H31 0.9300 .
C32 N3 1.334(12) .
C32 H32 0.9300 .
C33 N2 1.361(12) .
C33 C34 1.361(14) .
C33 H33 0.9300 .
C34 C35 1.366(13) .
C34 H34 0.9300 .
C35 C36 1.367(14) .
C35 H35 0.9300 .
C36 C37 1.392(15) .
C36 C38 1.411(13) .
C37 N2 1.325(12) .
C37 H37 0.9300 .
C38 C39 1.180(13) .
C39 C40 1.413(13) .
C40 C41 1.374(14) .
C40 C53 1.415(14) .
C41 C42 1.411(14) .
C41 C46 1.430(13) .
C42 C43 1.345(14) .
C42 H42 0.9300 .
C43 C44 1.382(15) .
C43 H43 0.9300 .
C44 C45 1.332(15) .
C44 H44 0.9300 .
C45 C46 1.400(13) .
C45 H45 0.9300 .
C46 C47 1.406(14) .
C47 C48 1.372(13) .
C47 C54 1.409(13) .
C48 C49 1.413(15) .
C48 C53 1.425(14) .
C49 C50 1.315(15) .
C49 H49 0.9300 .
C50 C51 1.436(17) .
C50 H50 0.9300 .
C51 C52 1.336(17) .
C51 H51 0.9300 .
C52 C53 1.400(14) .
C52 H52 0.9300 .
C54 C55 1.200(13) .
C55 C56 1.380(13) .
C56 C60 1.364(13) .
C56 C57 1.369(14) .
C57 C58 1.380(14) .
C57 H57 0.9300 .
C58 C59 1.338(15) .
C58 H58 0.9300 .
C59 N4 1.357(13) .
C59 H59 0.9300 .
C60 N4 1.315(11) .
C60 H60 0.9300 .
C61 C62 1.387(18) .
C61 C66 1.402(18) .
C61 C67 1.487(19) .
C61 Ru1 2.168(10) .
C62 C63 1.35(2) .
C62 Ru1 2.147(12) .
C62 H62 0.9300 .
C63 C64 1.40(2) .
C63 Ru1 2.142(12) .
C63 H63 0.9300 .
C64 C65 1.430(18) .
C64 C70 1.52(2) .
C64 Ru1 2.162(12) .
C65 C66 1.367(16) .
C65 Ru1 2.117(9) .
C65 H65 0.9300 .
C66 Ru1 2.136(10) .
C66 H66 0.9300 .
C67 C69 1.37(2) .
C67 C68 1.50(2) .
C67 H67 0.9800 .
C68 H68A 0.9600 .
C68 H68B 0.9600 .
C68 H68C 0.9600 .
C69 H69A 0.9600 .
C69 H69B 0.9600 .
C69 H69C 0.9600 .
C70 H70A 0.9600 .
C70 H70B 0.9600 .
C70 H70C 0.9600 .
C71 C72 1.388(15) .
C71 C76 1.411(16) .
C71 C77 1.523(18) .
C71 Ru2 2.153(9) .
C72 C73 1.420(17) .
C72 Ru2 2.159(9) .
C72 H72 0.9300 .
C73 C74 1.333(17) .
C73 Ru2 2.150(11) .
C73 H73 0.9300 .
C74 C75 1.449(17) .
C74 C80 1.476(16) .
C74 Ru2 2.166(10) .
C75 C76 1.368(16) .
C75 Ru2 2.152(12) .
C75 H75 0.9300 .
C76 Ru2 2.152(11) .
C76 H76 0.9300 .
C77 C78 1.50(2) .
C77 C79 1.50(2) .
C77 H77 0.9800 .
C78 H78A 0.9600 .
C78 H78B 0.9600 .
C78 H78C 0.9600 .
C79 H79A 0.9600 .
C79 H79B 0.9600 .
C79 H79C 0.9600 .
C80 H80A 0.9600 .
C80 H80B 0.9600 .
C80 H80C 0.9600 .
C81 C82 1.397(19) .
C81 C86 1.400(17) .
C81 C87 1.496(19) .
C81 Ru3 2.129(11) .
C82 C83 1.39(3) .
C82 Ru3 2.105(11) .
C82 H82 0.9300 .
C83 C84 1.35(3) .
C83 Ru3 2.162(13) .
C83 H83 0.9300 .
C84 C85 1.38(2) .
C84 C90 1.47(3) .
C84 Ru3 2.131(16) .
C85 C86 1.449(18) .
C85 Ru3 2.146(13) .
C85 H85 0.9300 .
C86 Ru3 2.138(11) .
C86 H86 0.9300 .
C87 C89 1.49(2) .
C87 C88 1.50(2) .
C87 H87 0.9800 .
C88 H88A 0.9600 .
C88 H88B 0.9600 .
C88 H88C 0.9600 .
C89 H89A 0.9600 .
C89 H89B 0.9600 .
C89 H89C 0.9600 .
C90 H90A 0.9600 .
C90 H90B 0.9600 .
C90 H90C 0.9600 .
C91 C96 1.427(16) .
C91 C92 1.433(18) .
C91 C97 1.508(19) .
C91 Ru4 2.178(10) .
C92 C93 1.401(19) .
C92 Ru4 2.125(10) .
C92 H92 0.9300 .
C93 C94 1.371(18) .
C93 Ru4 2.123(12) .
C93 H93 0.9300 .
C94 C95 1.394(17) .
C94 C100 1.489(19) .
C94 Ru4 2.168(12) .
C95 C96 1.393(17) .
C95 Ru4 2.165(10) .
C95 H95 0.9300 .
C96 Ru4 2.150(9) .
C96 H96 0.9300 .
C97 C99 1.47(2) .
C97 C98 1.49(2) .
C97 H97 0.9800 .
C98 H98A 0.9600 .
C98 H98B 0.9600 .
C98 H98C 0.9600 .
C99 H99A 0.9600 .
C99 H99B 0.9600 .
C99 H99C 0.9600 .
C100 H10A 0.9600 .
C100 H10B 0.9600 .
C100 H10C 0.9600 .
O21 C105 1.1361 .
C105 C107 1.4798 .
C105 C106 1.5118 .
C106 H10D 0.9600 .
C106 H10E 0.9600 .
C106 H10F 0.9600 .
C107 H10G 0.9600 .
C107 H10H 0.9600 .
C107 H10I 0.9600 .
O22 C108 1.1361 .
C108 C110 1.4798 .
C108 C109 1.5118 .
C109 H10J 0.9638 .
C109 H10K 0.9638 .
C109 H10L 0.9638 .
C110 H11A 0.9600 .
C110 H11B 0.9600 .
C110 H11C 0.9600 .
O23 C111 1.1361 .
C111 C113 1.4798 .
C111 C112 1.5118 .
C112 H11D 0.9600 .
C112 H11E 0.9600 .
C112 H11F 0.9600 .
C113 H11G 0.9600 .
C113 H11H 0.9600 .
C113 H11I 0.9600 .
O24 C114 1.1361 .
C114 C116 1.4798 .
C114 C115 1.5118 .
C115 H11J 0.9600 .
C115 H11K 0.9600 .
C115 H11L 0.9600 .
C116 H11M 0.9600 .
C116 H11N 0.9600 .
C116 H11O 0.9600 .
C101 F2 1.3225 .
C101 F3 1.3302 .
C101 F1 1.3359 .
C101 S1 1.8237 .
S1 O10 1.4318 .
S1 O9 1.4366 .
S1 O11 1.4399 .
C102 F5 1.3225 .
C102 F6 1.3301 .
C102 F4 1.3360 .
C102 S2 1.8236 .
S2 O13 1.4318 .
S2 O12 1.4366 .
S2 O14 1.4399 .
C103 F8 1.3225 .
C103 F9 1.3302 .
C103 F7 1.3360 .
C103 S3 1.8236 .
S3 O16 1.4318 .
S3 O15 1.4366 .
S3 O17 1.4399 .
C104 F11 1.3226 .
C104 F12 1.3301 .
C104 F10 1.3359 .
C104 S4 1.8237 .
S4 O19 1.4318 .
S4 O18 1.4366 .
S4 O20 1.4398 .
N1 Ru1 2.091(8) .
N2 Ru2 2.073(8) .
N3 Ru3 2.087(9) .
N4 Ru4 2.087(8) .
O1 Ru1 2.098(6) .
O2 Ru2 2.092(6) .
O3 Ru1 2.101(6) .
O4 Ru2 2.105(6) .
O5 Ru3 2.087(7) .
O6 Ru4 2.093(7) .
O7 Ru3 2.092(7) .
O8 Ru4 2.099(7) .
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
O2 C1 C2 O3 -178.7(9) . . . .
O1 C1 C2 O3 6.2(14) . . . .
O2 C1 C2 O4 -2.9(15) . . . .
O1 C1 C2 O4 -178.0(9) . . . .
O5 C3 C4 O8 174.5(9) . . . .
O6 C3 C4 O8 -2.6(15) . . . .
O5 C3 C4 O7 -5.0(15) . . . .
O6 C3 C4 O7 177.9(9) . . . .
N1 C5 C6 C7 -3.4(17) . . . .
C5 C6 C7 C8 3.0(16) . . . .
C6 C7 C8 C9 -1.7(14) . . . .
C6 C7 C8 C10 -177.1(10) . . . .
C7 C8 C9 N1 0.5(14) . . . .
C10 C8 C9 N1 175.9(9) . . . .
C11 C12 C13 C14 0.9(17) . . . .
C25 C12 C13 C14 -176.2(10) . . . .
C11 C12 C13 C18 -177.6(9) . . . .
C25 C12 C13 C18 5.3(16) . . . .
C12 C13 C14 C15 -179.5(12) . . . .
C18 C13 C14 C15 -1.0(17) . . . .
C13 C14 C15 C16 0(2) . . . .
C14 C15 C16 C17 1(2) . . . .
C15 C16 C17 C18 -1(2) . . . .
C16 C17 C18 C19 -177.0(12) . . . .
C16 C17 C18 C13 0.9(18) . . . .
C12 C13 C18 C19 -3.1(16) . . . .
C14 C13 C18 C19 178.3(10) . . . .
C12 C13 C18 C17 178.9(11) . . . .
C14 C13 C18 C17 0.3(16) . . . .
C17 C18 C19 C20 176.7(11) . . . .
C13 C18 C19 C20 -1.2(16) . . . .
C17 C18 C19 C26 0.7(16) . . . .
C13 C18 C19 C26 -177.2(9) . . . .
C18 C19 C20 C21 179.7(10) . . . .
C26 C19 C20 C21 -4.4(16) . . . .
C18 C19 C20 C25 3.2(15) . . . .
C26 C19 C20 C25 179.1(9) . . . .
C19 C20 C21 C22 179.6(11) . . . .
C25 C20 C21 C22 -4.0(16) . . . .
C20 C21 C22 C23 4.1(18) . . . .
C21 C22 C23 C24 -3.0(19) . . . .
C22 C23 C24 C25 1.8(18) . . . .
C23 C24 C25 C12 178.6(11) . . . .
C23 C24 C25 C20 -1.6(16) . . . .
C13 C12 C25 C24 176.5(10) . . . .
C11 C12 C25 C24 -0.6(15) . . . .
C13 C12 C25 C20 -3.3(15) . . . .
C11 C12 C25 C20 179.7(9) . . . .
C19 C20 C25 C24 179.2(10) . . . .
C21 C20 C25 C24 2.6(15) . . . .
C19 C20 C25 C12 -1.0(14) . . . .
C21 C20 C25 C12 -177.6(9) . . . .
C32 C28 C29 C30 1.3(16) . . . .
C27 C28 C29 C30 178.5(10) . . . .
C28 C29 C30 C31 -0.4(17) . . . .
C29 C30 C31 N3 0.3(17) . . . .
C29 C28 C32 N3 -2.1(16) . . . .
C27 C28 C32 N3 -179.2(10) . . . .
N2 C33 C34 C35 2.4(16) . . . .
C33 C34 C35 C36 -1.1(17) . . . .
C34 C35 C36 C37 0.9(15) . . . .
C34 C35 C36 C38 -177.3(10) . . . .
C35 C36 C37 N2 -2.1(15) . . . .
C38 C36 C37 N2 176.2(9) . . . .
C39 C40 C41 C42 -2.1(15) . . . .
C53 C40 C41 C42 177.9(10) . . . .
C39 C40 C41 C46 179.6(9) . . . .
C53 C40 C41 C46 -0.4(15) . . . .
C40 C41 C42 C43 -178.4(11) . . . .
C46 C41 C42 C43 -0.1(16) . . . .
C41 C42 C43 C44 -1.6(18) . . . .
C42 C43 C44 C45 1.4(19) . . . .
C43 C44 C45 C46 0.3(18) . . . .
C44 C45 C46 C47 178.8(10) . . . .
C44 C45 C46 C41 -2.0(15) . . . .
C40 C41 C46 C45 -179.8(9) . . . .
C42 C41 C46 C45 1.8(14) . . . .
C40 C41 C46 C47 -0.5(14) . . . .
C42 C41 C46 C47 -178.9(9) . . . .
C45 C46 C47 C48 -178.1(10) . . . .
C41 C46 C47 C48 2.7(14) . . . .
C45 C46 C47 C54 -1.1(15) . . . .
C41 C46 C47 C54 179.6(9) . . . .
C46 C47 C48 C49 177.3(10) . . . .
C54 C47 C48 C49 0.4(15) . . . .
C46 C47 C48 C53 -3.8(15) . . . .
C54 C47 C48 C53 179.4(9) . . . .
C47 C48 C49 C50 179.0(11) . . . .
C53 C48 C49 C50 0.0(17) . . . .
C48 C49 C50 C51 -1.1(19) . . . .
C49 C50 C51 C52 2(2) . . . .
C50 C51 C52 C53 -1.5(19) . . . .
C51 C52 C53 C40 179.1(11) . . . .
C51 C52 C53 C48 0.3(17) . . . .
C41 C40 C53 C52 -179.4(10) . . . .
C39 C40 C53 C52 0.6(15) . . . .
C41 C40 C53 C48 -0.6(15) . . . .
C39 C40 C53 C48 179.4(9) . . . .
C47 C48 C53 C52 -178.6(10) . . . .
C49 C48 C53 C52 0.5(15) . . . .
C47 C48 C53 C40 2.7(14) . . . .
C49 C48 C53 C40 -178.3(9) . . . .
C60 C56 C57 C58 -0.6(15) . . . .
C55 C56 C57 C58 175.6(10) . . . .
C56 C57 C58 C59 1.6(16) . . . .
C57 C58 C59 N4 -2.0(16) . . . .
C57 C56 C60 N4 0.0(15) . . . .
C55 C56 C60 N4 -176.2(10) . . . .
C66 C61 C62 C63 2.3(16) . . . .
C67 C61 C62 C63 173.4(11) . . . .
Ru1 C61 C62 C63 54.0(10) . . . .
C66 C61 C62 Ru1 -51.8(9) . . . .
C67 C61 C62 Ru1 119.3(11) . . . .
C61 C62 C63 C64 -0.1(18) . . . .
Ru1 C62 C63 C64 54.2(10) . . . .
C61 C62 C63 Ru1 -54.3(10) . . . .
C62 C63 C64 C65 -2.8(17) . . . .
Ru1 C63 C64 C65 51.5(9) . . . .
C62 C63 C64 C70 -175.3(12) . . . .
Ru1 C63 C64 C70 -121.1(13) . . . .
C62 C63 C64 Ru1 -54.3(10) . . . .
C63 C64 C65 C66 3.5(16) . . . .
C70 C64 C65 C66 176.9(11) . . . .
Ru1 C64 C65 C66 55.7(9) . . . .
C63 C64 C65 Ru1 -52.2(10) . . . .
C70 C64 C65 Ru1 121.2(11) . . . .
C64 C65 C66 C61 -1.5(15) . . . .
Ru1 C65 C66 C61 54.3(9) . . . .
C64 C65 C66 Ru1 -55.8(9) . . . .
C62 C61 C66 C65 -1.4(15) . . . .
C67 C61 C66 C65 -172.9(10) . . . .
Ru1 C61 C66 C65 -53.5(9) . . . .
C62 C61 C66 Ru1 52.1(9) . . . .
C67 C61 C66 Ru1 -119.4(10) . . . .
C62 C61 C67 C69 -11.5(19) . . . .
C66 C61 C67 C69 159.7(13) . . . .
Ru1 C61 C67 C69 75.9(17) . . . .
C62 C61 C67 C68 99.1(14) . . . .
C66 C61 C67 C68 -89.7(14) . . . .
Ru1 C61 C67 C68 -173.5(11) . . . .
C76 C71 C72 C73 1.4(15) . . . .
C77 C71 C72 C73 -173.5(11) . . . .
Ru2 C71 C72 C73 -53.2(9) . . . .
C76 C71 C72 Ru2 54.6(8) . . . .
C77 C71 C72 Ru2 -120.3(10) . . . .
C71 C72 C73 C74 0.0(17) . . . .
Ru2 C72 C73 C74 -53.5(10) . . . .
C71 C72 C73 Ru2 53.5(9) . . . .
C72 C73 C74 C75 -0.8(17) . . . .
Ru2 C73 C74 C75 -53.6(9) . . . .
C72 C73 C74 C80 169.7(11) . . . .
Ru2 C73 C74 C80 116.9(11) . . . .
C72 C73 C74 Ru2 52.8(10) . . . .
C73 C74 C75 C76 0.2(16) . . . .
C80 C74 C75 C76 -170.8(11) . . . .
Ru2 C74 C75 C76 -54.1(9) . . . .
C73 C74 C75 Ru2 54.4(9) . . . .
C80 C74 C75 Ru2 -116.7(10) . . . .
C74 C75 C76 C71 1.2(16) . . . .
Ru2 C75 C76 C71 -52.7(9) . . . .
C74 C75 C76 Ru2 53.9(9) . . . .
C72 C71 C76 C75 -2.0(15) . . . .
C77 C71 C76 C75 173.1(11) . . . .
Ru2 C71 C76 C75 52.9(10) . . . .
C72 C71 C76 Ru2 -54.9(8) . . . .
C77 C71 C76 Ru2 120.2(10) . . . .
C72 C71 C77 C78 12.2(17) . . . .
C76 C71 C77 C78 -162.8(12) . . . .
Ru2 C71 C77 C78 -76.7(15) . . . .
C72 C71 C77 C79 -112.5(13) . . . .
C76 C71 C77 C79 72.6(15) . . . .
Ru2 C71 C77 C79 158.6(11) . . . .
C86 C81 C82 C83 -0.1(19) . . . .
C87 C81 C82 C83 178.5(13) . . . .
Ru3 C81 C82 C83 55.0(12) . . . .
C86 C81 C82 Ru3 -55.2(10) . . . .
C87 C81 C82 Ru3 123.5(13) . . . .
C81 C82 C83 C84 -5(2) . . . .
Ru3 C82 C83 C84 49.7(14) . . . .
C81 C82 C83 Ru3 -54.3(12) . . . .
C82 C83 C84 C85 7(2) . . . .
Ru3 C83 C84 C85 56.4(13) . . . .
C82 C83 C84 C90 -169.7(14) . . . .
Ru3 C83 C84 C90 -120.6(15) . . . .
C82 C83 C84 Ru3 -49.0(14) . . . .
C83 C84 C85 C86 -6(2) . . . .
C90 C84 C85 C86 171.5(13) . . . .
Ru3 C84 C85 C86 51.4(11) . . . .
C83 C84 C85 Ru3 -56.9(14) . . . .
C90 C84 C85 Ru3 120.1(14) . . . .
C82 C81 C86 C85 1.9(16) . . . .
C87 C81 C86 C85 -176.8(11) . . . .
Ru3 C81 C86 C85 -52.6(10) . . . .
C82 C81 C86 Ru3 54.5(9) . . . .
C87 C81 C86 Ru3 -124.3(11) . . . .
C84 C85 C86 C81 0.9(18) . . . .
Ru3 C85 C86 C81 52.6(10) . . . .
C84 C85 C86 Ru3 -51.7(11) . . . .
C82 C81 C87 C89 101.1(16) . . . .
C86 C81 C87 C89 -80.3(15) . . . .
Ru3 C81 C87 C89 -166.8(11) . . . .
C82 C81 C87 C88 -24(2) . . . .
C86 C81 C87 C88 154.9(13) . . . .
Ru3 C81 C87 C88 68.5(17) . . . .
C96 C91 C92 C93 -2.3(16) . . . .
C97 C91 C92 C93 -177.5(11) . . . .
Ru4 C91 C92 C93 -54.2(9) . . . .
C96 C91 C92 Ru4 52.0(9) . . . .
C97 C91 C92 Ru4 -123.3(11) . . . .
C91 C92 C93 C94 0.5(17) . . . .
Ru4 C92 C93 C94 -54.7(10) . . . .
C91 C92 C93 Ru4 55.1(9) . . . .
C92 C93 C94 C95 0.5(17) . . . .
Ru4 C93 C94 C95 -53.1(9) . . . .
C92 C93 C94 C100 175.9(11) . . . .
Ru4 C93 C94 C100 122.2(11) . . . .
C92 C93 C94 Ru4 53.6(10) . . . .
C93 C94 C95 C96 0.4(16) . . . .
C100 C94 C95 C96 -174.9(11) . . . .
Ru4 C94 C95 C96 -52.0(9) . . . .
C93 C94 C95 Ru4 52.4(9) . . . .
C100 C94 C95 Ru4 -122.9(11) . . . .
C94 C95 C96 C91 -2.4(16) . . . .
Ru4 C95 C96 C91 -54.7(9) . . . .
C94 C95 C96 Ru4 52.3(9) . . . .
C92 C91 C96 C95 3.2(15) . . . .
C97 C91 C96 C95 178.4(11) . . . .
Ru4 C91 C96 C95 54.6(9) . . . .
C92 C91 C96 Ru4 -51.4(9) . . . .
C97 C91 C96 Ru4 123.8(11) . . . .
C96 C91 C97 C99 106.1(14) . . . .
C92 C91 C97 C99 -78.9(16) . . . .
Ru4 C91 C97 C99 -165.4(11) . . . .
C96 C91 C97 C98 -23.6(18) . . . .
C92 C91 C97 C98 151.3(13) . . . .
Ru4 C91 C97 C98 64.9(17) . . . .
F2 C101 S1 O10 -59.5 . . . .
F3 C101 S1 O10 179.9 . . . .
F1 C101 S1 O10 60.4 . . . .
F2 C101 S1 O9 179.9 . . . .
F3 C101 S1 O9 59.3 . . . .
F1 C101 S1 O9 -60.2 . . . .
F2 C101 S1 O11 61.0 . . . .
F3 C101 S1 O11 -59.6 . . . .
F1 C101 S1 O11 -179.1 . . . .
F5 C102 S2 O13 -59.5 . . . .
F6 C102 S2 O13 179.9 . . . .
F4 C102 S2 O13 60.4 . . . .
F5 C102 S2 O12 179.9 . . . .
F6 C102 S2 O12 59.3 . . . .
F4 C102 S2 O12 -60.2 . . . .
F5 C102 S2 O14 61.0 . . . .
F6 C102 S2 O14 -59.6 . . . .
F4 C102 S2 O14 -179.1 . . . .
F8 C103 S3 O16 -59.5 . . . .
F9 C103 S3 O16 179.9 . . . .
F7 C103 S3 O16 60.4 . . . .
F8 C103 S3 O15 179.9 . . . .
F9 C103 S3 O15 59.3 . . . .
F7 C103 S3 O15 -60.2 . . . .
F8 C103 S3 O17 61.0 . . . .
F9 C103 S3 O17 -59.6 . . . .
F7 C103 S3 O17 -179.1 . . . .
F11 C104 S4 O19 -59.5 . . . .
F12 C104 S4 O19 179.9 . . . .
F10 C104 S4 O19 60.4 . . . .
F11 C104 S4 O18 179.9 . . . .
F12 C104 S4 O18 59.3 . . . .
F10 C104 S4 O18 -60.2 . . . .
F11 C104 S4 O20 61.0 . . . .
F12 C104 S4 O20 -59.6 . . . .
F10 C104 S4 O20 -179.1 . . . .
C6 C5 N1 C9 2.2(16) . . . .
C6 C5 N1 Ru1 176.0(8) . . . .
C8 C9 N1 C5 -0.7(14) . . . .
C8 C9 N1 Ru1 -174.7(7) . . . .
C36 C37 N2 C33 3.3(15) . . . .
C36 C37 N2 Ru2 -174.6(7) . . . .
C34 C33 N2 C37 -3.4(14) . . . .
C34 C33 N2 Ru2 174.4(8) . . . .
C28 C32 N3 C31 1.9(15) . . . .
C28 C32 N3 Ru3 173.5(8) . . . .
C30 C31 N3 C32 -0.9(15) . . . .
C30 C31 N3 Ru3 -172.4(8) . . . .
C56 C60 N4 C59 -0.3(15) . . . .
C56 C60 N4 Ru4 176.6(8) . . . .
C58 C59 N4 C60 1.4(15) . . . .
C58 C59 N4 Ru4 -175.5(8) . . . .
O2 C1 O1 Ru1 -170.7(9) . . . .
C2 C1 O1 Ru1 3.9(11) . . . .
O1 C1 O2 Ru2 175.8(9) . . . .
C2 C1 O2 Ru2 1.3(12) . . . .
O4 C2 O3 Ru1 171.9(8) . . . .
C1 C2 O3 Ru1 -12.6(11) . . . .
O3 C2 O4 Ru2 178.3(8) . . . .
C1 C2 O4 Ru2 2.8(11) . . . .
O6 C3 O5 Ru3 179.7(8) . . . .
C4 C3 O5 Ru3 2.9(12) . . . .
O5 C3 O6 Ru4 -168.0(9) . . . .
C4 C3 O6 Ru4 8.8(11) . . . .
O8 C4 O7 Ru3 -175.3(8) . . . .
C3 C4 O7 Ru3 4.2(12) . . . .
O7 C4 O8 Ru4 174.3(9) . . . .
C3 C4 O8 Ru4 -5.2(11) . . . .
