#------------------------------------------------------------------------------
#$Date: 2017-05-05 00:42:35 +0300 (Fri, 05 May 2017) $
#$Revision: 196131 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/57/4345708.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_4345708
loop_
_publ_author_name
'Ryu, Ji Yeon'
'Wi, Eun Hye'
'Pait, Moumita'
'Lee, Sunwoo'
'Stang, Peter J.'
'Lee, Junseong'
_publ_section_title
;
 Unique Ruthenium Bimetallic Supramolecular Cages From C4-Symmetric
 Tetrapyridyl Metalloligands.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5471
_journal_page_last               5477
_journal_paper_doi               10.1021/acs.inorgchem.7b00556
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum            'C212 H58 Cl18 Co2 F8 N8 O28 Ru8 S3'
_chemical_formula_weight         4977.36
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 109.807(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.0715(16)
_cell_length_b                   29.974(3)
_cell_length_c                   22.6967(18)
_cell_measurement_reflns_used    6227
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.16
_cell_measurement_theta_min      2.25
_cell_volume                     11566.9(18)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2606
_diffrn_reflns_av_unetI/netI     0.3178
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            79044
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.184
_diffrn_reflns_theta_max         25.184
_diffrn_reflns_theta_min         1.377
_exptl_absorpt_coefficient_mu    0.949
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_description       block
_exptl_crystal_F_000             4884
_refine_diff_density_max         1.599
_refine_diff_density_min         -0.933
_refine_diff_density_rms         0.206
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.667
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1135
_refine_ls_number_reflns         20605
_refine_ls_number_restraints     138
_refine_ls_restrained_S_all      1.668
_refine_ls_R_factor_all          0.4230
_refine_ls_R_factor_gt           0.2573
_refine_ls_shift/su_max          4.880
_refine_ls_shift/su_mean         0.056
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²+0.2134P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3858
_refine_ls_wR_factor_ref         0.4391
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7542
_reflns_number_total             20605
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic7b00556_si_006.cif
_cod_data_source_block           rjy61-re-2
_cod_depositor_comments
'Adding full bibliography for 4345708--4345709.cif.'
_cod_original_cell_volume        11566.9(17)
_cod_database_code               4345708
_shelx_shelxl_version_number     2014/7
_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
C580 C 0.4273(19) 0.3450(13) 0.8955(13) 0.144(16) Uani 1 1 d . . . A 1
F51 F 0.523(3) 0.4435(14) 0.5124(19) 0.128(15) Uiso 0.5 1 d . . P B 2
O32 O 0.464(2) 0.4932(13) 0.5632(18) 0.085(18) Uani 0.5 1 d . . P C 1
C404 C 0.5207(10) 0.2216(7) 0.9031(11) 0.126(11) Uani 1 1 d G U . . .
C568 C 0.5491(15) 0.2125(6) 0.9669(12) 0.106(10) Uani 1 1 d G U . . .
C566 C 0.6214(16) 0.2295(8) 1.0041(7) 0.142(13) Uiso 1 1 d G . . . .
C564 C 0.6652(11) 0.2558(8) 0.9775(12) 0.147(13) Uani 1 1 d G U . . .
C402 C 0.6367(13) 0.2649(6) 0.9137(12) 0.115(11) Uiso 1 1 d G . . . .
C405 C 0.5645(14) 0.2478(7) 0.8765(8) 0.089(8) Uani 1 1 d G U . . .
Ru4 Ru 0.63536(17) 0.19372(8) 0.92554(13) 0.1028(10) Uani 1 1 d . . . . .
C412 C 1.1965(11) 0.3111(9) 0.9861(13) 0.060(14) Uiso 0.5 1 d G . P I .
C562 C 1.2525(16) 0.3076(9) 0.9568(10) 0.035(11) Uiso 0.5 1 d G . P I .
C656 C 1.3272(13) 0.2915(8) 0.9898(13) 0.107(10) Uiso 1 1 d G . . . .
C229 C 1.3460(12) 0.2789(10) 1.0521(13) 0.057(13) Uiso 0.5 1 d G . P I .
C413 C 1.2900(18) 0.2824(10) 1.0814(10) 0.38(6) Uiso 1 1 d G . . . .
C414 C 1.2153(15) 0.2985(8) 1.0484(13) 0.113(10) Uiso 1 1 d G . . . .
C410 C 1.0255(11) -0.2030(6) 0.7876(8) 0.123(11) Uiso 1 1 d G . . . .
H410 H 1.0662 -0.2194 0.8174 0.147 Uiso 1 1 calc R U . . .
C456 C 0.9436(12) -0.2074(6) 0.7765(9) 0.103(10) Uiso 1 1 d G . . . .
H456 H 0.9199 -0.2272 0.7975 0.123 Uiso 1 1 calc R U . . .
C408 C 0.9034(9) -0.1769(7) 0.7284(9) 0.123(11) Uiso 1 1 d G . . . .
H408 H 0.8481 -0.1728 0.7115 0.147 Uiso 1 1 calc R U . . .
C457 C 0.9604(12) -0.1537(6) 0.7098(8) 0.085(8) Uiso 1 1 d G . . . .
H457 H 0.9500 -0.1314 0.6784 0.102 Uiso 1 1 calc R U . . .
C409 C 1.0359(9) -0.1699(6) 0.7465(9) 0.079(8) Uiso 1 1 d G . . . .
H409 H 1.0848 -0.1602 0.7439 0.094 Uiso 1 1 calc R U . . .
C443 C 0.9123(17) -0.2148(8) 0.9735(13) 0.082(10) Uani 1 1 d . . . . .
H443 H 0.9387 -0.2400 0.9966 0.098 Uiso 1 1 calc R U . . .
Ru1 Ru 1.21505(11) 0.04799(6) 0.72379(9) 0.0586(7) Uani 1 1 d . . . . .
Ru3 Ru 0.62011(14) 0.00232(10) 0.65346(10) 0.1038(10) Uani 1 1 d . . . . .
Co1 Co 0.9824(2) -0.14293(10) 0.80334(16) 0.0740(12) Uani 1 1 d . . . . .
Ru2 Ru 1.1999(2) 0.24955(13) 0.9772(2) 0.0416(12) Uani 0.5 1 d . U P I .
C2 C 1.2158(14) 0.1275(7) 0.8361(11) 0.039(6) Uani 1 1 d . U . . .
C3 C 1.2753(14) 0.0971(8) 0.8488(12) 0.048(7) Uani 1 1 d . . . . .
C5 C 1.3412(15) 0.1328(8) 0.9501(13) 0.075(8) Uiso 1 1 d . . . . .
H5 H 1.3843 0.1349 0.9882 0.090 Uiso 1 1 calc R U . . .
C6 C 1.2796(15) 0.1635(7) 0.9382(13) 0.050(6) Uani 1 1 d . U . . .
C1 C 1.1543(17) 0.1279(7) 0.7786(15) 0.063(8) Uani 1 1 d . . . . .
C7 C 1.2140(16) 0.1617(7) 0.8797(12) 0.058(7) Uani 1 1 d . . . . .
C4 C 1.3412(12) 0.0998(7) 0.9083(11) 0.051(6) Uani 1 1 d . . . . .
H4 H 1.3832 0.0790 0.9177 0.061 Uiso 1 1 calc R U . . .
C8 C 1.150(2) 0.1930(8) 0.8645(15) 0.079(9) Uani 1 1 d . . . . .
C9 C 1.0917(17) 0.1623(11) 0.7623(13) 0.095(10) Uani 1 1 d . . . . .
H9 H 1.0515 0.1627 0.7224 0.114 Uiso 1 1 calc R U . . .
N1 N 1.1476(10) 0.0101(5) 0.7667(10) 0.050(5) Uani 1 1 d . . . . .
C203 C 1.0671(18) -0.0493(7) 0.8132(13) 0.068(8) Uani 1 1 d . . . . .
C204 C 1.0342(14) -0.0353(7) 0.7511(12) 0.060(7) Uani 1 1 d . . . . .
H204 H 0.9841 -0.0454 0.7247 0.071 Uiso 1 1 calc R U . . .
C205 C 1.0769(13) -0.0073(7) 0.7317(11) 0.053(6) Uani 1 1 d . U . . .
H205 H 1.0565 0.0017 0.6890 0.064 Uiso 1 1 calc R U . . .
C201 C 1.1741(13) -0.0044(7) 0.8265(11) 0.050(6) Uani 1 1 d . . . . .
H201 H 1.2236 0.0066 0.8529 0.060 Uiso 1 1 calc R U . . .
C202 C 1.1375(13) -0.0321(7) 0.8506(12) 0.056(7) Uani 1 1 d . . . . .
H202 H 1.1590 -0.0403 0.8935 0.067 Uiso 1 1 calc R U . . .
C207 C 0.6315(12) 0.1114(10) 0.8155(13) 0.074(9) Uani 1 1 d . . . . .
C212 C 0.5894(15) 0.0368(10) 0.7639(13) 0.060(7) Uani 1 1 d . U . . .
C209 C 0.7050(16) 0.1605(10) 0.7688(16) 0.087(9) Uani 1 1 d . . . . .
H209 H 0.7319 0.1877 0.7683 0.104 Uiso 1 1 calc R U . . .
C206 C 0.6249(15) 0.0761(10) 0.7661(11) 0.066(8) Uani 1 1 d . . . . .
C211 C 0.6634(15) 0.0859(11) 0.7232(13) 0.063(8) Uani 1 1 d . . . . .
C210 C 0.7032(16) 0.1303(14) 0.7243(13) 0.096(11) Uani 1 1 d . . . . .
H210 H 0.7269 0.1370 0.6938 0.115 Uiso 1 1 calc R U . . .
C213 C 0.5482(12) 0.0365(11) 0.8137(14) 0.087(11) Uani 1 1 d . . . . .
H213 H 0.5154 0.0114 0.8120 0.105 Uiso 1 1 calc R U . . .
C208 C 0.6707(17) 0.1558(11) 0.8168(14) 0.080(9) Uani 1 1 d . . . . .
O1 O 1.1403(9) 0.0990(5) 0.7319(8) 0.070(5) Uani 1 1 d . . . . .
O2 O 1.2825(8) 0.0639(5) 0.8137(7) 0.057(4) Uani 1 1 d . . . . .
O4 O 1.1455(14) 0.2246(6) 0.8993(8) 0.115(8) Uani 1 1 d . . . . .
O3 O 1.2907(11) 0.1908(6) 0.9834(8) 0.097(7) Uani 1 1 d . . . . .
O6 O 0.6739(9) 0.0627(7) 0.6822(9) 0.091(6) Uani 1 1 d . . . . .
O5 O 0.5842(9) 0.0054(6) 0.7283(8) 0.088(6) Uani 1 1 d . . . . .
N2 N 1.2627(14) -0.1628(6) 1.0154(10) 0.082(7) Uani 1 1 d . . . . .
C216 C 1.1161(19) -0.1313(6) 0.9276(12) 0.069(8) Uani 1 1 d . . . . .
C214 C 1.1969(17) -0.1588(8) 1.0324(13) 0.071(8) Uani 1 1 d . U . . .
H214 H 1.2013 -0.1661 1.0742 0.085 Uiso 1 1 calc R U . . .
C215 C 1.1260(17) -0.1450(7) 0.9930(11) 0.066(8) Uani 1 1 d . . . . .
H215 H 1.0822 -0.1441 1.0071 0.079 Uiso 1 1 calc R U . . .
C217 C 1.194(2) -0.1363(7) 0.9189(16) 0.094(13) Uani 1 1 d . . . . .
H217 H 1.1945 -0.1277 0.8789 0.112 Uiso 1 1 calc R U . . .
C218 C 1.262(2) -0.1510(9) 0.9585(15) 0.107(13) Uani 1 1 d . . . . .
H218 H 1.3078 -0.1529 0.9469 0.128 Uiso 1 1 calc R U . . .
C221 C 1.0408(17) -0.1163(7) 0.8859(11) 0.058(7) Uani 1 1 d . . . . .
C219 C 0.9315(13) -0.0889(7) 0.8274(10) 0.046(6) Uani 1 1 d . U . . .
C220 C 1.0162(12) -0.0830(7) 0.8361(10) 0.046(6) Uani 1 1 d . U . . .
C222 C 0.9562(15) -0.1242(8) 0.8797(13) 0.071(8) Uani 1 1 d . . . . .
C223 C 0.795(2) -0.0039(9) 0.7395(12) 0.072(8) Uani 1 1 d . . . . .
H223 H 0.7977 0.0268 0.7302 0.086 Uiso 1 1 calc R U . . .
N3 N 0.7201(14) -0.0239(8) 0.7164(9) 0.071(7) Uani 1 1 d . . . . .
N4 N 0.8419(16) -0.2033(6) 0.9765(9) 0.078(8) Uani 1 1 d . . . . .
S1 S 0.5022(7) 0.4788(4) 0.5286(5) 0.029(3) Uiso 0.5 1 d . . P C 1
C224 C 0.5979(18) -0.0595(10) 0.5916(13) 0.103(10) Uani 1 1 d . U . . .
C226 C 1.3085(16) 0.0644(9) 0.6884(13) 0.084(8) Uiso 1 1 d . . . . .
C225 C 1.3199(14) 0.0185(9) 0.7079(11) 0.073(7) Uani 1 1 d . U . . .
C227 C 1.2393(19) 0.0822(10) 0.6443(14) 0.106(10) Uiso 1 1 d . . . . .
C228 C 1.1800(18) 0.0046(10) 0.6367(12) 0.091(9) Uani 1 1 d . . . . .
O8 O 0.6817(13) 0.1860(7) 0.8558(10) 0.100(7) Uani 1 1 d . . . . .
O7 O 0.5893(12) 0.1288(7) 0.9035(10) 0.097(8) Uani 1 1 d . . . . .
C406 C 0.435(2) 0.1887(11) 0.7915(18) 0.139(12) Uiso 1 1 d . . . . .
C407 C 0.748(2) 0.2715(13) 1.0178(18) 0.159(14) Uiso 1 1 d . . . . .
C411 C 0.8605(12) -0.0678(7) 0.7903(9) 0.035(5) Uani 1 1 d . U . . .
C415 C 1.094(2) 0.1923(10) 0.8053(16) 0.102(11) Uani 1 1 d . . . . .
H415 H 1.0544 0.2148 0.7951 0.122 Uiso 1 1 calc R U . . .
C416 C 1.273(3) -0.0594(18) 0.708(2) 0.18(2) Uiso 1 1 d . . . . .
C417 C 1.237(5) -0.074(3) 0.714(4) 0.14(3) Uiso 0.5 1 d . . P . .
C419 C 0.5234(16) -0.0408(9) 0.5983(12) 0.083(8) Uani 1 1 d . U . . .
C421 C 0.535(2) 0.0340(10) 0.5659(15) 0.120(11) Uiso 1 1 d . . . . .
C420 C 0.484(2) 0.0017(13) 0.5898(17) 0.148(13) Uiso 1 1 d . . . . .
C423 C 0.7222(16) -0.0647(11) 0.7382(12) 0.071(9) Uani 1 1 d . . . . .
H423 H 0.6729 -0.0793 0.7285 0.085 Uiso 1 1 calc R U . . .
C425 C 0.784(2) -0.0878(10) 0.7720(13) 0.087(10) Uani 1 1 d . . . . .
H425 H 0.7785 -0.1176 0.7841 0.105 Uiso 1 1 calc R U . . .
C424 C 0.8624(14) -0.0243(7) 0.7739(11) 0.046(6) Uani 1 1 d . . . . .
H424 H 0.9107 -0.0084 0.7865 0.055 Uiso 1 1 calc R U . . .
C426 C 0.5516(19) 0.0659(14) 0.8587(16) 0.110(13) Uani 1 1 d . . . . .
H426 H 0.5267 0.0596 0.8885 0.132 Uiso 1 1 calc R U . . .
C427 C 0.8510(14) -0.1358(7) 0.9208(10) 0.057(7) Uani 1 1 d . . . . .
H427 H 0.8274 -0.1082 0.9038 0.069 Uiso 1 1 calc R U . . .
C428 C 0.9187(15) -0.1500(8) 0.9140(10) 0.053(6) Uani 1 1 d . U . . .
C429 C 1.2511(18) -0.0126(10) 0.6792(14) 0.083(8) Uani 1 1 d . U . . .
C430 C 0.8176(15) -0.1636(9) 0.9542(11) 0.074(9) Uani 1 1 d . . . . .
H430 H 0.7723 -0.1526 0.9615 0.088 Uiso 1 1 calc R U . . .
C431 C 0.9472(15) -0.1917(7) 0.9386(12) 0.069(8) Uani 1 1 d . . . . .
H431 H 0.9915 -0.2040 0.9309 0.083 Uiso 1 1 calc R U . . .
C432 C 0.720(3) -0.053(2) 0.491(2) 0.12(2) Uani 0.5 1 d . . P . .
C433 C 0.641(2) -0.0279(13) 0.5697(15) 0.128(12) Uani 1 1 d . U . . .
C435 C 1.265(3) -0.0796(19) 0.637(3) 0.105(19) Uiso 0.5 1 d . . P . .
C437 C 1.377(3) 0.3101(17) 1.179(3) 0.092(17) Uiso 0.5 1 d . . P I .
Cl3 Cl 0.7716(5) 0.4781(3) 0.6190(4) 0.138(4) Uani 1 1 d . . . . .
Cl1 Cl 0.7750(5) 0.5410(3) 0.5235(4) 0.117(3) Uani 1 1 d . . . . .
Cl2 Cl 0.7322(5) 0.4512(2) 0.4906(3) 0.100(3) Uani 1 1 d . . . . .
C439 C 0.7277(14) 0.4936(8) 0.5400(11) 0.074(8) Uani 1 1 d . . . . .
C605 C 0.773(3) -0.0861(16) 0.604(2) 0.079(18) Uani 0.5 1 d . . P . .
C441 C 0.4463(18) 0.2012(10) 0.8579(16) 0.113(10) Uani 1 1 d . U . . .
C442 C 0.376(3) 0.2328(15) 0.864(2) 0.197(18) Uiso 1 1 d . . . . .
Cl6 Cl 0.3903(5) 0.9798(3) 0.8851(4) 0.124(3) Uani 1 1 d . . . . .
C448 C 0.4528(14) 0.9342(11) 0.9160(14) 0.127(14) Uani 1 1 d . . . . .
Cl11 Cl -0.1421(9) 0.0833(5) 0.8590(7) 0.091(5) Uiso 0.5 1 d . . P D 2
Cl10 Cl 0.0230(10) 0.0720(5) 0.8292(8) 0.096(5) Uiso 0.5 1 d . . P E 1
F3 F 0.4700(12) 0.4069(7) 0.1329(8) 0.041(6) Uani 0.5 1 d . . P . .
F1 F 0.3076(11) 0.4171(7) 0.0995(12) 0.059(8) Uani 0.5 1 d . . P . .
F2 F 0.430(4) 0.480(2) 0.061(3) 0.21(3) Uiso 0.5 1 d . . P . .
Cl8A Cl 0.015(3) 0.1377(15) 0.9009(17) 0.20(2) Uani 0.5 1 d . . P F 2
O31 O 0.4449(16) 0.4500(9) 0.5026(13) 0.052(9) Uani 0.5 1 d . . P C 1
O23 O 0.5703(18) 0.4616(19) 0.551(3) 0.12(2) Uani 0.5 1 d . . P C 1
C455 C 1.231(3) 0.1374(13) 0.6320(19) 0.054(12) Uani 0.5 1 d . U P . .
C461 C 0.5935(13) 0.1073(12) 0.8618(15) 0.072(10) Uani 1 1 d . . . . .
C472 C 0.6106(18) 0.0119(11) 0.5605(14) 0.105(10) Uiso 1 1 d . . . . .
C473 C 0.427(3) 0.4231(18) 0.157(3) 0.092(18) Uiso 0.5 1 d . . P . .
O51 O 0.3348(13) 0.2513(7) 0.3742(10) 0.128(7) Uiso 1 1 d . . . . .
S5 S 0.0098(18) 0.6733(10) 0.9293(14) 0.167(9) Uiso 0.5 1 d . . P . .
C610 C 0.487(4) 0.3524(19) 0.956(3) 0.23(2) Uiso 1 1 d . . . . .
C506 C 0.5055(18) 0.4195(10) 0.9538(15) 0.099(9) Uiso 1 1 d . . . . .
C563 C 0.5346(18) 0.9133(10) 0.7656(18) 0.115(12) Uani 1 1 d . . . . .
C567 C 0.3363(18) 0.1665(10) 0.3443(13) 0.082(9) Uiso 1 1 d . . . . .
C507 C 0.5184(15) 0.3374(8) 1.0168(13) 0.082(8) Uiso 1 1 d . . . . .
F5 F 0.0137(14) 0.6241(9) 0.8474(12) 0.074(8) Uani 0.5 1 d . . P . .
F4 F 0.086(3) 0.6788(16) 0.872(2) 0.20(2) Uani 0.5 1 d . . P . .
F6 F -0.051(4) 0.695(2) 0.883(3) 0.25(2) Uiso 0.5 1 d . . P . .
C573 C 0.4829(19) 0.2259(10) 0.3759(14) 0.109(10) Uiso 1 1 d . . . . .
C576 C 0.404(5) 0.259(3) 0.347(4) 0.18(3) Uiso 0.5 1 d . . P . .
C579 C 0.731(3) -0.0473(18) 0.569(2) 0.084(19) Uani 0.5 1 d . . P . .
C581 C 0.474(3) 0.4216(19) 0.893(3) 0.26(3) Uiso 1 1 d . . . . .
O81 O 0.056(3) 0.6400(18) 0.975(3) 0.18(2) Uiso 0.5 1 d . . P . .
O82 O 0.050(3) 0.7154(17) 0.954(2) 0.160(18) Uiso 0.5 1 d . . P . .
O83 O -0.039(3) 0.6526(17) 0.940(2) 0.160(19) Uiso 0.5 1 d . . P . .
C586 C 0.422(3) 0.2239(18) 0.395(3) 0.23(2) Uiso 1 1 d . . . . .
C588 C 0.324(7) 0.198(2) 0.322(7) 0.37(10) Uani 0.5 1 d . . P . .
C587 C 0.297(3) 0.2057(18) 0.274(2) 0.18(2) Uiso 1 1 d . . . . .
C589 C 0.369(2) 0.1704(14) 0.3187(19) 0.137(14) Uiso 1 1 d . . . . .
C590 C 0.582(3) 0.3589(15) 0.951(2) 0.202(18) Uiso 1 1 d . . . . .
C596 C -0.003(3) 0.671(2) 0.848(3) 0.24(3) Uani 1 1 d . . . . .
Cl8 Cl -0.010(3) 0.1458(8) 0.8950(17) 0.156(18) Uani 0.5 1 d . . P E 1
Cl21 Cl -0.0350(11) 0.0850(6) 0.7882(9) 0.115(6) Uiso 0.5 1 d . . P G 2
Cl22 Cl -0.1245(12) 0.1015(7) 0.8321(10) 0.140(7) Uiso 0.5 1 d . . P E 1
C604 C 0.417(4) 0.391(2) 0.938(4) 0.32(3) Uiso 1 1 d . . . . .
Cl4A Cl 0.5510(5) 0.9550(4) 0.9387(5) 0.159(4) Uani 1 1 d . . . . .
Cl5A Cl 0.4395(4) 0.9140(3) 0.9843(4) 0.117(3) Uani 1 1 d . . . . .
C599 C 0.628(3) 0.8612(17) 0.856(3) 0.23(2) Uiso 1 1 d . . . . .
C600 C 0.568(5) 0.883(3) 0.793(4) 0.30(4) Uiso 1 1 d . . . . .
C602 C 0.491(3) -0.0715(19) 0.629(3) 0.091(17) Uani 0.5 1 d . U P . .
C603 C 0.435(4) -0.103(2) 0.582(3) 0.13(2) Uiso 0.5 1 d . . P . .
S25 S 0.3923(18) 0.4788(9) 0.0649(13) 0.157(11) Uiso 0.5 1 d . . P . .
C578 C 1.339(4) 0.261(2) 1.152(3) 0.12(2) Uiso 0.5 1 d . . P . .
F53 F 0.542(5) 0.4920(13) 0.574(3) 0.19(3) Uani 0.5 1 d . . P H 2
O71 O 0.3253(19) 0.8321(10) 0.8226(15) 0.212(12) Uiso 1 1 d . . . . .
O72 O 0.260(2) 0.7968(12) 0.8019(17) 0.261(16) Uiso 1 1 d . . . . .
C611 C 0.453(5) -0.060(3) 0.669(4) 0.16(3) Uiso 0.5 1 d . . P . .
Ru2A Ru 1.2475(2) 0.24225(13) 0.9952(2) 0.0394(11) Uani 0.5 1 d . U P . .
C621 C 1.1724(17) 0.0498(11) 0.6222(13) 0.096(9) Uiso 1 1 d . . . . .
C654 C -0.0334(18) 0.0911(10) 0.8700(14) 0.009(7) Uiso 0.5 1 d . . P E 1
C652 C 1.273(3) 0.2480(18) 1.174(3) 0.102(19) Uiso 0.5 1 d . . P I 4
C651 C 1.304(3) 0.2816(15) 1.077(2) 0.067(16) Uiso 0.5 1 d . . P I .
C653 C 0.362(3) 0.4113(15) 0.071(2) 0.207(19) Uiso 1 1 d . . . . .
C655 C 0.627(5) 0.069(3) 0.550(4) 0.17(3) Uiso 0.5 1 d . . P . .
C657 C 1.114(5) 0.324(3) 0.884(4) 0.19(3) Uiso 0.5 1 d . . P I .
C658 C 1.154(3) 0.3150(15) 0.996(2) 0.061(13) Uiso 0.5 1 d . . P . .
C671 C 1.229(3) 0.3168(19) 0.915(3) 0.101(19) Uiso 0.5 1 d . . P . .
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'
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'
Co Co 0.3494 0.9721 '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'
Cl Cl 0.1484 0.1585 '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'
H H 0.0000 0.0000 '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
C610 C580 C604 62(3) . .
C568 C404 C405 120.0 . .
C568 C404 C441 124(2) . .
C405 C404 C441 116(2) . .
C568 C404 Ru4 71.7(6) . .
C405 C404 Ru4 71.0(6) . .
C441 C404 Ru4 124.8(16) . .
C404 C568 C566 120.0 . .
C404 C568 Ru4 70.3(6) . .
C566 C568 Ru4 72.0(7) . .
C564 C566 C568 120.0 . .
C564 C566 Ru4 71.4(6) . .
C568 C566 Ru4 70.5(7) . .
C566 C564 C402 120.0 . .
C566 C564 C407 120(2) . .
C402 C564 C407 120(2) . .
C566 C564 Ru4 71.2(6) . .
C402 C564 Ru4 70.5(6) . .
C407 C564 Ru4 126.7(19) . .
C405 C402 C564 120.0 . .
C405 C402 Ru4 70.3(7) . .
C564 C402 Ru4 71.9(7) . .
C402 C405 C404 120.0 . .
C402 C405 Ru4 71.8(7) . .
C404 C405 Ru4 70.9(6) . .
O8 Ru4 N2 86.7(8) . 3_757
O8 Ru4 O7 86.7(8) . .
N2 Ru4 O7 86.2(8) 3_757 .
O8 Ru4 C404 118.8(9) . .
N2 Ru4 C404 154.4(9) 3_757 .
O7 Ru4 C404 91.9(7) . .
O8 Ru4 C405 90.8(7) . .
N2 Ru4 C405 156.1(9) 3_757 .
O7 Ru4 C405 117.4(9) . .
C404 Ru4 C405 38.1(3) . .
O8 Ru4 C568 156.7(9) . .
N2 Ru4 C568 116.6(9) 3_757 .
O7 Ru4 C568 93.4(7) . .
C404 Ru4 C568 37.9(3) . .
C405 Ru4 C568 68.5(4) . .
O8 Ru4 C402 89.5(7) . .
N2 Ru4 C402 118.3(9) 3_757 .
O7 Ru4 C402 154.9(9) . .
C404 Ru4 C402 68.4(4) . .
C405 Ru4 C402 37.9(3) . .
C568 Ru4 C402 80.6(4) . .
O8 Ru4 C566 152.6(10) . .
N2 Ru4 C566 90.9(7) 3_757 .
O7 Ru4 C566 120.4(9) . .
C404 Ru4 C566 68.1(4) . .
C405 Ru4 C566 80.6(4) . .
C568 Ru4 C566 37.6(3) . .
C402 Ru4 C566 67.7(4) . .
O8 Ru4 C564 115.3(10) . .
N2 Ru4 C564 91.6(8) 3_757 .
O7 Ru4 C564 157.7(9) . .
C404 Ru4 C564 80.6(4) . .
C405 Ru4 C564 68.1(4) . .
C568 Ru4 C564 67.8(4) . .
C402 Ru4 C564 37.5(3) . .
C566 Ru4 C564 37.4(3) . .
C658 C412 C562 167(4) . .
C658 C412 C414 73(4) . .
C562 C412 C414 120.0 . .
C658 C412 Ru2 103(4) . .
C562 C412 Ru2 79.5(9) . .
C414 C412 Ru2 80.5(11) . .
C658 C412 C671 139(4) . .
C562 C412 C671 28(2) . .
C414 C412 C671 148(2) . .
Ru2 C412 C671 88(2) . .
C658 C412 Ru2A 118(4) . .
C562 C412 Ru2A 68.4(7) . .
C414 C412 Ru2A 72.9(9) . .
Ru2 C412 Ru2A 21.3(3) . .
C671 C412 Ru2A 86(2) . .
C671 C562 C656 132(4) . .
C671 C562 C412 108(4) . .
C656 C562 C412 120.0 . .
C671 C562 Ru2 112(4) . .
C656 C562 Ru2 91.3(10) . .
C412 C562 Ru2 60.1(8) . .
C671 C562 Ru2A 127(4) . .
C656 C562 Ru2A 68.5(9) . .
C412 C562 Ru2A 74.9(7) . .
Ru2 C562 Ru2A 22.9(3) . .
C562 C656 C229 120.0 . .
C562 C656 Ru2A 73.4(9) . .
C229 C656 Ru2A 71.6(10) . .
C562 C656 Ru2 55.7(9) . .
C229 C656 Ru2 83.1(9) . .
Ru2A C656 Ru2 17.7(2) . .
C651 C229 C413 2(3) . .
C651 C229 C656 122(3) . .
C413 C229 C656 120.0 . .
C651 C229 C578 41(3) . .
C413 C229 C578 44(2) . .
C656 C229 C578 163(2) . .
C651 C229 Ru2A 77(3) . .
C413 C229 Ru2A 74.6(8) . .
C656 C229 Ru2A 69.9(9) . .
C578 C229 Ru2A 99(2) . .
C578 C413 C229 101(3) . .
C578 C413 C414 139(3) . .
C229 C413 C414 120.0 . .
C578 C413 Ru2A 124(3) . .
C229 C413 Ru2A 68.0(7) . .
C414 C413 Ru2A 74.2(8) . .
C578 C413 Ru2 134(3) . .
C229 C413 Ru2 82.4(6) . .
C414 C413 Ru2 56.0(7) . .
Ru2A C413 Ru2 18.4(2) . .
C413 C414 C412 120.0 . .
C413 C414 C658 156(2) . .
C412 C414 C658 36(2) . .
C413 C414 C651 8.7(18) . .
C412 C414 C651 111.3(18) . .
C658 C414 C651 148(3) . .
C413 C414 Ru2 91.3(10) . .
C412 C414 Ru2 59.4(10) . .
C658 C414 Ru2 75(2) . .
C651 C414 Ru2 87(2) . .
C413 C414 Ru2A 69.5(9) . .
C412 C414 Ru2A 71.2(9) . .
C658 C414 Ru2A 95(2) . .
C651 C414 Ru2A 64.8(19) . .
Ru2 C414 Ru2A 22.0(2) . .
C409 C410 C456 108.0 . .
C409 C410 Co1 68.9(7) . .
C456 C410 Co1 71.1(7) . .
C408 C456 C410 108.0 . .
C408 C456 Co1 70.2(7) . .
C410 C456 Co1 68.5(7) . .
C457 C408 C456 108.0 . .
C457 C408 Co1 68.7(6) . .
C456 C408 Co1 69.9(7) . .
C409 C457 C408 108.0 . .
C409 C457 Co1 68.7(7) . .
C408 C457 Co1 71.1(7) . .
C457 C409 C410 108.0 . .
C457 C409 Co1 70.5(8) . .
C410 C409 Co1 70.2(7) . .
N4 C443 C431 122(3) . .
O2 Ru1 O1 85.8(6) . .
O2 Ru1 N1 84.7(7) . .
O1 Ru1 N1 82.1(6) . .
O2 Ru1 C226 92.4(8) . .
O1 Ru1 C226 118.5(8) . .
N1 Ru1 C226 159.0(9) . .
O2 Ru1 C621 158.5(9) . .
O1 Ru1 C621 93.9(9) . .
N1 Ru1 C621 116.6(10) . .
C226 Ru1 C621 68.9(10) . .
O2 Ru1 C225 90.1(8) . .
O1 Ru1 C225 156.3(8) . .
N1 Ru1 C225 120.8(8) . .
C226 Ru1 C225 38.3(8) . .
C621 Ru1 C225 81.6(10) . .
O2 Ru1 C227 118.8(9) . .
O1 Ru1 C227 92.5(8) . .
N1 Ru1 C227 155.5(10) . .
C226 Ru1 C227 37.4(9) . .
C621 Ru1 C227 39.7(10) . .
C225 Ru1 C227 69.1(10) . .
O2 Ru1 C228 153.8(9) . .
O1 Ru1 C228 119.9(10) . .
N1 Ru1 C228 93.3(8) . .
C226 Ru1 C228 80.2(10) . .
C621 Ru1 C228 36.5(9) . .
C225 Ru1 C228 68.5(10) . .
C227 Ru1 C228 68.6(10) . .
O2 Ru1 C429 117.7(10) . .
O1 Ru1 C429 155.9(10) . .
N1 Ru1 C429 94.2(8) . .
C226 Ru1 C429 68.8(10) . .
C621 Ru1 C429 66.4(11) . .
C225 Ru1 C429 39.2(8) . .
C227 Ru1 C429 81.0(10) . .
C228 Ru1 C429 36.3(9) . .
O5 Ru3 N3 83.7(7) . .
O5 Ru3 O6 86.8(7) . .
N3 Ru3 O6 84.6(9) . .
O5 Ru3 C472 155.5(10) . .
N3 Ru3 C472 120.8(10) . .
O6 Ru3 C472 93.9(10) . .
O5 Ru3 C419 95.0(8) . .
N3 Ru3 C419 121.1(11) . .
O6 Ru3 C419 154.2(9) . .
C472 Ru3 C419 74.1(11) . .
O5 Ru3 C433 157.7(11) . .
N3 Ru3 C433 94.1(11) . .
O6 Ru3 C433 115.1(11) . .
C472 Ru3 C433 34.8(10) . .
C419 Ru3 C433 67.2(11) . .
O5 Ru3 C421 113.6(9) . .
N3 Ru3 C421 162.0(10) . .
O6 Ru3 C421 91.0(9) . .
C472 Ru3 C421 41.9(10) . .
C419 Ru3 C421 64.7(11) . .
C433 Ru3 C421 72.0(12) . .
O5 Ru3 C224 121.2(9) . .
N3 Ru3 C224 92.7(10) . .
O6 Ru3 C224 151.5(9) . .
C472 Ru3 C224 63.2(11) . .
C419 Ru3 C224 39.5(9) . .
C433 Ru3 C224 36.6(10) . .
C421 Ru3 C224 82.8(11) . .
O5 Ru3 C420 87.2(10) . .
N3 Ru3 C420 154.6(12) . .
O6 Ru3 C420 118.5(11) . .
C472 Ru3 C420 70.9(12) . .
C419 Ru3 C420 36.3(10) . .
C433 Ru3 C420 85.5(13) . .
C421 Ru3 C420 38.7(10) . .
C224 Ru3 C420 72.0(12) . .
C220 Co1 C221 43.5(8) . .
C220 Co1 C222 63.5(9) . .
C221 Co1 C222 44.1(9) . .
C220 Co1 C219 43.8(7) . .
C221 Co1 C219 64.4(10) . .
C222 Co1 C219 44.6(8) . .
C220 Co1 C409 116.9(7) . .
C221 Co1 C409 123.2(9) . .
C222 Co1 C409 163.2(10) . .
C219 Co1 C409 148.1(8) . .
C220 Co1 C410 141.9(8) . .
C221 Co1 C410 114.1(9) . .
C222 Co1 C410 127.4(9) . .
C219 Co1 C410 170.7(8) . .
C409 Co1 C410 40.9(3) . .
C220 Co1 C457 117.6(8) . .
C221 Co1 C457 153.9(9) . .
C222 Co1 C457 155.7(10) . .
C219 Co1 C457 117.4(8) . .
C409 Co1 C457 40.8(3) . .
C410 Co1 C457 68.3(4) . .
C220 Co1 C456 174.4(8) . .
C221 Co1 C456 132.2(9) . .
C222 Co1 C456 110.9(8) . .
C219 Co1 C456 133.1(8) . .
C409 Co1 C456 68.1(4) . .
C410 Co1 C456 40.3(3) . .
C457 Co1 C456 67.7(4) . .
C220 Co1 C408 143.0(9) . .
C221 Co1 C408 165.8(9) . .
C222 Co1 C408 122.8(9) . .
C219 Co1 C408 111.3(8) . .
C409 Co1 C408 68.1(4) . .
C410 Co1 C408 67.8(4) . .
C457 Co1 C408 40.2(3) . .
C456 Co1 C408 40.0(3) . .
Ru2A Ru2 O4 118.4(8) . .
Ru2A Ru2 C412 105.6(8) . .
O4 Ru2 C412 118.4(10) . .
Ru2A Ru2 N4 94.0(9) . 3_757
O4 Ru2 N4 92.8(8) . 3_757
C412 Ru2 N4 126.1(10) . 3_757
Ru2A Ru2 C562 81.9(8) . .
O4 Ru2 C562 104.8(8) . .
C412 Ru2 C562 40.4(5) . .
N4 Ru2 C562 161.9(8) 3_757 .
Ru2A Ru2 C414 87.8(9) . .
O4 Ru2 C414 152.6(10) . .
C412 Ru2 C414 40.0(5) . .
N4 Ru2 C414 93.1(8) 3_757 .
C562 Ru2 C414 69.2(6) . .
Ru2A Ru2 C658 121.1(13) . .
O4 Ru2 C658 115.3(14) . .
C412 Ru2 C658 22.5(13) . .
N4 Ru2 C658 106.0(13) 3_757 .
C562 Ru2 C658 62.5(12) . .
C414 Ru2 C658 37.6(13) . .
Ru2A Ru2 O3 38.0(6) . .
O4 Ru2 O3 83.7(7) . .
C412 Ru2 O3 140.8(7) . .
N4 Ru2 O3 80.4(8) 3_757 .
C562 Ru2 O3 105.7(8) . .
C414 Ru2 O3 123.7(9) . .
C658 Ru2 O3 159.1(13) . .
Ru2A Ru2 C651 49.8(11) . .
O4 Ru2 C651 166.2(12) . .
C412 Ru2 C651 65.0(13) . .
N4 Ru2 C651 95.1(12) 3_757 .
C562 Ru2 C651 68.7(12) . .
C414 Ru2 C651 38.0(12) . .
C658 Ru2 C651 73.3(16) . .
O3 Ru2 C651 86.5(11) . .
Ru2A Ru2 C656 48.9(7) . .
O4 Ru2 C656 118.0(8) . .
C412 Ru2 C656 63.9(5) . .
N4 Ru2 C656 139.2(10) 3_757 .
C562 Ru2 C656 33.0(3) . .
C414 Ru2 C656 72.2(5) . .
C658 Ru2 C656 85.5(12) . .
O3 Ru2 C656 77.3(6) . .
C651 Ru2 C656 50.0(11) . .
Ru2A Ru2 C413 55.4(8) . .
O4 Ru2 C413 173.0(9) . .
C412 Ru2 C413 63.5(6) . .
N4 Ru2 C413 90.9(8) 3_757 .
C562 Ru2 C413 72.1(5) . .
C414 Ru2 C413 32.7(4) . .
C658 Ru2 C413 69.2(13) . .
O3 Ru2 C413 91.1(8) . .
C651 Ru2 C413 6.8(11) . .
C656 Ru2 C413 56.1(4) . .
C3 C2 C1 122(2) . .
C3 C2 C7 122(2) . .
C1 C2 C7 116(2) . .
O2 C3 C2 128(2) . .
O2 C3 C4 113(2) . .
C2 C3 C4 120(2) . .
C4 C5 C6 122(3) . .
O3 C6 C5 112(3) . .
O3 C6 C7 128(2) . .
C5 C6 C7 120(2) . .
O1 C1 C2 128(2) . .
O1 C1 C9 109(3) . .
C2 C1 C9 122(2) . .
C2 C7 C8 120(3) . .
C2 C7 C6 117(2) . .
C8 C7 C6 122(2) . .
C5 C4 C3 119(2) . .
O4 C8 C415 116(3) . .
O4 C8 C7 124(3) . .
C415 C8 C7 119(3) . .
C415 C9 C1 118(3) . .
C201 N1 C205 114.1(18) . .
C201 N1 Ru1 124.6(15) . .
C205 N1 Ru1 120.5(16) . .
C202 C203 C204 120(2) . .
C202 C203 C220 124(2) . .
C204 C203 C220 115(3) . .
C205 C204 C203 116(2) . .
C204 C205 N1 126(2) . .
C202 C201 N1 125(2) . .
C201 C202 C203 119(3) . .
C461 C207 C208 114(3) . .
C461 C207 C206 123(3) . .
C208 C207 C206 123(2) . .
O5 C212 C206 129(3) . .
O5 C212 C213 122(3) . .
C206 C212 C213 109(3) . .
C210 C209 C208 127(3) . .
C212 C206 C211 120(3) . .
C212 C206 C207 124(3) . .
C211 C206 C207 116(3) . .
O6 C211 C206 130(3) . .
O6 C211 C210 108(3) . .
C206 C211 C210 121(3) . .
C209 C210 C211 120(3) . .
C426 C213 C212 130(3) . .
O8 C208 C209 118(3) . .
O8 C208 C207 129(3) . .
C209 C208 C207 113(3) . .
C1 O1 Ru1 126.5(17) . .
C3 O2 Ru1 129.4(15) . .
C8 O4 Ru2 141(2) . .
C8 O4 Ru2A 123(2) . .
Ru2 O4 Ru2A 18.2(3) . .
C6 O3 Ru2A 135.7(19) . .
C6 O3 Ru2 120.7(17) . .
Ru2A O3 Ru2 16.9(3) . .
C211 O6 Ru3 124.3(19) . .
C212 O5 Ru3 128.2(17) . .
C218 N2 C214 122(3) . .
C218 N2 Ru4 117.0(19) . 3_757
C214 N2 Ru4 121.1(17) . 3_757
C221 C216 C217 132(2) . .
C221 C216 C215 121(2) . .
C217 C216 C215 108(3) . .
C215 C214 N2 124(2) . .
C214 C215 C216 121(2) . .
C218 C217 C216 130(3) . .
C217 C218 N2 116(3) . .
C216 C221 C220 134(2) . .
C216 C221 C222 136(2) . .
C220 C221 C222 90(2) . .
C216 C221 Co1 125.3(16) . .
C220 C221 Co1 67.5(13) . .
C222 C221 Co1 69.4(14) . .
C411 C219 C220 135(2) . .
C411 C219 C222 137.0(19) . .
C220 C219 C222 87.9(18) . .
C411 C219 Co1 126.6(15) . .
C220 C219 Co1 65.8(11) . .
C222 C219 Co1 67.6(11) . .
C221 C220 C219 92.9(19) . .
C221 C220 C203 130(2) . .
C219 C220 C203 137(2) . .
C221 C220 Co1 69.0(12) . .
C219 C220 Co1 70.5(11) . .
C203 C220 Co1 127.3(14) . .
C428 C222 C221 134(2) . .
C428 C222 C219 137(2) . .
C221 C222 C219 89(2) . .
C428 C222 Co1 127.6(16) . .
C221 C222 Co1 66.4(12) . .
C219 C222 Co1 67.8(12) . .
C424 C223 N3 126(2) . .
C423 N3 C223 111(2) . .
C423 N3 Ru3 122(2) . .
C223 N3 Ru3 127(2) . .
C430 N4 C443 114(2) . .
C430 N4 Ru2 133(2) . 3_757
C443 N4 Ru2 112.0(19) . 3_757
C430 N4 Ru2A 113.8(19) . 3_757
C443 N4 Ru2A 131.6(18) . 3_757
Ru2 N4 Ru2A 22.0(2) 3_757 3_757
O23 S1 O32 123(4) . .
O23 S1 O31 115(3) . .
O32 S1 O31 89(2) . .
O23 S1 S1 112.0(16) . 3_666
O32 S1 S1 107.7(16) . 3_666
O31 S1 S1 107.6(15) . 3_666
C433 C224 C419 114(3) . .
C433 C224 Ru3 70.9(18) . .
C419 C224 Ru3 67.3(15) . .
C227 C226 C225 125(3) . .
C227 C226 Ru1 74.6(16) . .
C225 C226 Ru1 73.6(13) . .
C226 C225 C429 116(2) . .
C226 C225 Ru1 68.2(13) . .
C429 C225 Ru1 72.2(13) . .
C226 C227 C621 114(3) . .
C226 C227 C455 120(3) . .
C621 C227 C455 124(3) . .
C226 C227 Ru1 68.0(16) . .
C621 C227 Ru1 67.5(16) . .
C455 C227 Ru1 123.6(19) . .
C621 C228 C429 121(3) . .
C621 C228 Ru1 67.9(16) . .
C429 C228 Ru1 72.2(16) . .
C208 O8 Ru4 129(2) . .
C461 O7 Ru4 125(2) . .
C424 C411 C219 119(2) . .
C424 C411 C425 116(2) . .
C219 C411 C425 125(2) . .
C9 C415 C8 124(3) . .
C417 C416 C429 117(9) . .
C417 C416 C435 98(8) . .
C429 C416 C435 90(4) . .
C416 C417 C435 57(7) . .
C602 C419 C420 112(3) . .
C602 C419 C224 110(3) . .
C420 C419 C224 137(3) . .
C602 C419 Ru3 120(3) . .
C420 C419 Ru3 79(2) . .
C224 C419 Ru3 73.2(15) . .
C420 C421 C472 113(3) . .
C420 C421 Ru3 74.9(19) . .
C472 C421 Ru3 62.4(16) . .
C419 C420 C421 106(3) . .
C419 C420 Ru3 64.3(18) . .
C421 C420 Ru3 66.4(18) . .
N3 C423 C425 128(3) . .
C423 C425 C411 120(3) . .
C223 C424 C411 119(2) . .
C213 C426 C461 120(4) . .
C428 C427 C430 117(2) . .
C427 C428 C431 117(2) . .
C427 C428 C222 121(2) . .
C431 C428 C222 122(2) . .
C228 C429 C225 120(3) . .
C228 C429 C416 131(3) . .
C225 C429 C416 109(3) . .
C228 C429 Ru1 71.5(15) . .
C225 C429 Ru1 68.7(13) . .
C416 C429 Ru1 128(2) . .
N4 C430 C427 127(2) . .
C443 C431 C428 121(2) . .
C472 C433 C224 114(3) . .
C472 C433 C579 131(4) . .
C224 C433 C579 114(3) . .
C472 C433 Ru3 65(2) . .
C224 C433 Ru3 72.5(18) . .
C579 C433 Ru3 125(2) . .
C416 C435 C417 24(3) . .
Cl2 C439 Cl1 109.0(13) . .
Cl2 C439 Cl3 111.4(14) . .
Cl1 C439 Cl3 110.2(12) . .
C406 C441 C404 125(3) . .
C406 C441 C442 113(3) . .
C404 C441 C442 104(3) . .
Cl5A C448 Cl6 111.0(14) . .
Cl5A C448 Cl4A 106.6(17) . .
Cl6 C448 Cl4A 106.6(17) . .
O7 C461 C426 110(3) . .
O7 C461 C207 136(3) . .
C426 C461 C207 114(3) . .
C433 C472 C421 136(3) . .
C433 C472 C655 146(4) . .
C421 C472 C655 78(3) . .
C433 C472 Ru3 80(2) . .
C421 C472 Ru3 75.7(16) . .
C655 C472 Ru3 108(3) . .
F3 C473 C653 75(3) . .
C576 O51 C586 54(3) . .
O83 S5 F6 87(4) . .
O83 S5 O82 134(4) . .
F6 S5 O82 92(4) . .
O83 S5 O81 77(4) . .
F6 S5 O81 163(4) . .
O82 S5 O81 103(4) . .
O83 S5 C596 110(4) . .
F6 S5 C596 56(3) . .
O82 S5 C596 107(3) . .
O81 S5 C596 123(4) . .
C507 C610 C580 145(5) . .
C507 C610 C604 120(5) . .
C580 C610 C604 67(4) . .
C507 C610 C590 92(4) . .
C580 C610 C590 112(4) . .
C604 C610 C590 125(5) . .
C581 C506 C604 76(4) . .
C589 C567 C588 71(9) . .
C589 C567 C587 63(3) . .
C588 C567 C587 26(7) . .
S5 F6 C596 74(4) . .
S5 F6 O83 41(3) . .
C596 F6 O83 95(4) . .
C586 C573 C576 58(3) . .
C586 C576 O51 67(4) . .
C586 C576 C573 48(4) . .
O51 C576 C573 115(6) . .
C605 C579 C433 126(3) . .
C605 C579 C432 109(5) . .
C433 C579 C432 105(4) . .
C506 C581 C604 62(3) . .
S5 O81 O83 43(2) . .
S5 O83 O81 60(3) . .
S5 O83 F6 52(3) . .
O81 O83 F6 111(4) . .
C573 C586 C576 74(5) . .
C573 C586 O51 133(5) . .
C576 C586 O51 59(4) . .
C567 C588 C587 128(10) . .
C567 C588 C589 50(3) . .
C587 C588 C589 99(10) . .
C588 C587 C589 43(7) . .
C588 C587 C567 26(5) . .
C589 C587 C567 30.3(15) . .
C567 C589 C588 58(8) . .
C567 C589 C587 86(4) . .
C588 C589 C587 38(8) . .
F5 C596 F6 129(5) . .
F5 C596 F4 88(4) . .
F6 C596 F4 117(4) . .
F5 C596 S5 96(4) . .
F6 C596 S5 50(3) . .
F4 C596 S5 83(3) . .
C654 Cl8 Cl22 40.5(13) . .
C654 Cl22 Cl8 44.6(15) . .
C610 C604 C580 51(3) . .
C610 C604 C506 74(4) . .
C580 C604 C506 104(4) . .
C610 C604 C581 88(4) . .
C580 C604 C581 84(4) . .
C506 C604 C581 42(2) . .
C563 C600 C599 152(8) . .
C611 C602 C419 124(6) . .
C611 C602 C603 105(6) . .
C419 C602 C603 111(5) . .
F2 S25 C653 110(7) . .
C413 C578 C651 10.4(17) . .
C413 C578 C437 92(4) . .
C651 C578 C437 91(4) . .
C413 C578 C652 102(5) . .
C651 C578 C652 112(5) . .
C437 C578 C652 112(5) . .
C413 C578 C229 35.2(16) . .
C651 C578 C229 24.8(19) . .
C437 C578 C229 91(4) . .
C652 C578 C229 134(5) . .
Ru2 Ru2A O3 125.1(8) . .
Ru2 Ru2A C651 112.7(13) . .
O3 Ru2A C651 119.9(14) . .
Ru2 Ru2A C656 113.4(9) . .
O3 Ru2A C656 104.8(7) . .
C651 Ru2A C656 61.7(13) . .
Ru2 Ru2A C229 131.8(8) . .
O3 Ru2A C229 102.7(9) . .
C651 Ru2A C229 29.5(13) . .
C656 Ru2A C229 38.5(4) . .
Ru2 Ru2A C562 75.3(8) . .
O3 Ru2A C562 130.0(8) . .
C651 Ru2A C562 77.1(14) . .
C656 Ru2A C562 38.1(4) . .
C229 Ru2A C562 68.5(5) . .
Ru2 Ru2A C413 106.2(9) . .
O3 Ru2A C413 124.4(10) . .
C651 Ru2A C413 8.0(13) . .
C656 Ru2A C413 68.1(6) . .
C229 Ru2A C413 37.5(5) . .
C562 Ru2A C413 79.2(5) . .
Ru2 Ru2A C412 53.1(7) . .
O3 Ru2A C412 165.2(9) . .
C651 Ru2A C412 68.5(14) . .
C656 Ru2A C412 67.3(5) . .
C229 Ru2A C412 79.2(5) . .
C562 Ru2A C412 36.8(4) . .
C413 Ru2A C412 65.6(5) . .
Ru2 Ru2A N4 64.0(8) . 3_757
O3 Ru2A N4 89.2(8) . 3_757
C651 Ru2A N4 102.5(13) . 3_757
C656 Ru2A N4 162.6(8) . 3_757
C229 Ru2A N4 129.0(10) . 3_757
C562 Ru2A N4 135.8(10) . 3_757
C413 Ru2A N4 95.6(9) . 3_757
C412 Ru2A N4 101.0(9) . 3_757
Ru2 Ru2A C414 70.2(9) . .
O3 Ru2A C414 157.9(10) . .
C651 Ru2A C414 42.4(14) . .
C656 Ru2A C414 79.2(5) . .
C229 Ru2A C414 66.6(6) . .
C562 Ru2A C414 65.9(5) . .
C413 Ru2A C414 36.2(4) . .
C412 Ru2A C414 35.9(3) . .
N4 Ru2A C414 84.0(8) 3_757 .
Ru2 Ru2A O4 43.4(6) . .
O3 Ru2A O4 85.1(7) . .
C651 Ru2A O4 155.0(13) . .
C656 Ru2A O4 115.9(9) . .
C229 Ru2A O4 154.3(9) . .
C562 Ru2A O4 87.6(8) . .
C413 Ru2A O4 149.4(9) . .
C412 Ru2A O4 87.4(8) . .
N4 Ru2A O4 74.9(7) 3_757 .
C414 Ru2A O4 113.2(9) . .
C228 C621 C227 123(3) . .
C228 C621 Ru1 75.7(17) . .
C227 C621 Ru1 72.8(17) . .
Cl22 C654 Cl10 118(2) . .
Cl22 C654 Cl8 95(2) . .
Cl10 C654 Cl8 111.6(19) . .
C229 C651 C578 114(4) . .
C229 C651 C414 126(4) . .
C578 C651 C414 120(4) . .
C229 C651 Ru2A 74(3) . .
C578 C651 Ru2A 125(3) . .
C414 C651 Ru2A 73(2) . .
C229 C651 Ru2 87(3) . .
C578 C651 Ru2 130(3) . .
C414 C651 Ru2 55.2(18) . .
Ru2A C651 Ru2 17.6(4) . .
F1 C653 C473 78(3) . .
F1 C653 S25 99(3) . .
C473 C653 S25 79(3) . .
C412 C658 C414 71(3) . .
C412 C658 Ru2 55(3) . .
C414 C658 Ru2 68(2) . .
C562 C671 C412 44(3) . .
C562 C671 C657 118(5) . .
C412 C671 C657 74(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C580 C610 1.46(6) .
C580 C604 1.74(7) .
O32 S1 1.28(3) .
C404 C568 1.3900 .
C404 C405 1.3900 .
C404 C441 1.52(3) .
C404 Ru4 2.130(18) .
C568 C566 1.3900 .
C568 Ru4 2.148(17) .
C566 C564 1.3900 .
C566 Ru4 2.168(18) .
C564 C402 1.3900 .
C564 C407 1.54(4) .
C564 Ru4 2.17(2) .
C402 C405 1.3900 .
C402 Ru4 2.152(17) .
C405 Ru4 2.132(17) .
Ru4 O8 2.039(19) .
Ru4 N2 2.09(2) 3_757
Ru4 O7 2.11(2) .
C412 C658 0.87(5) .
C412 C562 1.3900 .
C412 C414 1.3900 .
C412 Ru2 1.86(3) .
C412 C671 1.90(6) .
C412 Ru2A 2.24(2) .
C562 C671 0.94(6) .
C562 C656 1.3900 .
C562 Ru2 2.11(2) .
C562 Ru2A 2.16(2) .
C656 C229 1.3900 .
C656 Ru2A 2.10(2) .
C656 Ru2 2.55(2) .
C229 C651 1.09(5) .
C229 C413 1.3900 .
C229 C578 2.37(8) .
C229 Ru2A 2.12(3) .
C413 C578 1.66(7) .
C413 C414 1.3900 .
C413 Ru2A 2.20(3) .
C413 Ru2 2.57(3) .
C414 C658 1.41(5) .
C414 C651 1.60(5) .
C414 Ru2 2.13(2) .
C414 Ru2A 2.26(2) .
C410 C409 1.4200 .
C410 C456 1.4200 .
C410 Co1 2.042(19) .
C456 C408 1.4200 .
C456 Co1 2.076(18) .
C408 C457 1.4200 .
C408 Co1 2.080(19) .
C457 C409 1.4200 .
C457 Co1 2.049(17) .
C409 Co1 2.025(16) .
C443 N4 1.34(3) .
C443 C431 1.36(3) .
Ru1 O2 2.047(16) .
Ru1 O1 2.089(16) .
Ru1 N1 2.127(16) .
Ru1 C226 2.16(2) .
Ru1 C621 2.17(3) .
Ru1 C225 2.23(2) .
Ru1 C227 2.24(3) .
Ru1 C228 2.27(3) .
Ru1 C429 2.28(3) .
Ru3 O5 2.015(19) .
Ru3 N3 2.04(2) .
Ru3 O6 2.05(2) .
Ru3 C472 2.08(3) .
Ru3 C419 2.19(3) .
Ru3 C433 2.25(3) .
Ru3 C421 2.27(3) .
Ru3 C224 2.28(3) .
Ru3 C420 2.39(4) .
Co1 C220 1.96(2) .
Co1 C221 1.98(2) .
Co1 C222 2.02(2) .
Co1 C219 2.03(2) .
Ru2 Ru2A 0.847(4) .
Ru2 O4 1.86(2) .
Ru2 N4 2.033(17) 3_757
Ru2 C658 2.22(4) .
Ru2 O3 2.38(2) .
Ru2 C651 2.59(5) .
C2 C3 1.36(3) .
C2 C1 1.40(3) .
C2 C7 1.43(3) .
C3 O2 1.31(2) .
C3 C4 1.47(3) .
C5 C4 1.37(3) .
C5 C6 1.40(3) .
C6 O3 1.27(2) .
C6 C7 1.45(3) .
C1 O1 1.33(3) .
C1 C9 1.48(3) .
C7 C8 1.44(3) .
C8 O4 1.25(3) .
C8 C415 1.38(4) .
C9 C415 1.32(3) .
N1 C201 1.35(2) .
N1 C205 1.36(2) .
C203 C202 1.37(3) .
C203 C204 1.39(3) .
C203 C220 1.57(3) .
C204 C205 1.32(3) .
C201 C202 1.29(2) .
C207 C461 1.44(3) .
C207 C208 1.50(4) .
C207 C206 1.52(3) .
C212 O5 1.22(3) .
C212 C206 1.33(3) .
C212 C213 1.55(3) .
C209 C210 1.35(3) .
C209 C208 1.43(4) .
C206 C211 1.41(3) .
C211 O6 1.23(3) .
C211 C210 1.51(4) .
C213 C426 1.33(4) .
C208 O8 1.23(3) .
O4 Ru2A 2.39(2) .
O3 Ru2A 1.790(19) .
N2 C218 1.34(3) .
N2 C214 1.37(3) .
N2 Ru4 2.09(2) 3_757
C216 C221 1.44(3) .
C216 C217 1.49(3) .
C216 C215 1.49(3) .
C214 C215 1.35(3) .
C217 C218 1.33(4) .
C221 C220 1.46(3) .
C221 C222 1.51(3) .
C219 C411 1.42(3) .
C219 C220 1.49(3) .
C219 C222 1.54(3) .
C222 C428 1.42(3) .
C223 C424 1.36(3) .
C223 N3 1.40(3) .
N3 C423 1.31(3) .
N4 C430 1.31(3) .
N4 Ru2 2.033(17) 3_757
N4 Ru2A 2.256(19) 3_757
S1 O23 1.27(3) .
S1 O31 1.32(2) .
S1 S1 1.80(2) 3_666
C224 C433 1.42(4) .
C224 C419 1.51(3) .
C226 C227 1.41(3) .
C226 C225 1.44(3) .
C225 C429 1.51(3) .
C227 C621 1.50(4) .
C227 C455 1.68(5) .
C228 C621 1.39(3) .
C228 C429 1.42(3) .
O7 C461 1.17(3) .
C406 C441 1.50(4) .
C411 C424 1.36(3) .
C411 C425 1.43(3) .
C416 C417 0.82(9) .
C416 C429 1.54(5) .
C416 C435 1.68(7) .
C417 C435 1.98(9) .
C419 C602 1.39(5) .
C419 C420 1.44(4) .
C421 C420 1.55(4) .
C421 C472 1.57(4) .
C423 C425 1.32(3) .
C426 C461 1.44(4) .
C427 C428 1.35(3) .
C427 C430 1.39(3) .
C428 C431 1.39(3) .
C432 C579 1.73(6) .
C433 C472 1.30(4) .
C433 C579 1.72(6) .
C437 C578 1.65(8) .
Cl3 C439 1.76(2) .
Cl1 C439 1.76(2) .
Cl2 C439 1.72(2) .
C605 C579 1.47(6) .
C441 C442 1.63(5) .
Cl6 C448 1.76(3) .
C448 Cl5A 1.75(2) .
C448 Cl4A 1.78(3) .
Cl10 C654 1.69(3) .
F3 C473 1.19(5) .
F1 C653 1.36(4) .
F2 S25 0.72(6) .
C472 C655 1.77(8) .
C473 C653 1.94(7) .
O51 C576 1.59(8) .
O51 C586 1.70(6) .
S5 O83 1.17(5) .
S5 F6 1.40(6) .
S5 O82 1.47(5) .
S5 O81 1.48(6) .
S5 C596 1.77(5) .
C610 C507 1.37(6) .
C610 C604 1.67(8) .
C610 C590 1.76(6) .
C506 C581 1.30(6) .
C506 C604 1.74(7) .
C563 C600 1.14(8) .
C567 C589 0.97(4) .
C567 C588 1.07(9) .
C567 C587 1.92(6) .
F5 C596 1.43(6) .
F4 C596 1.52(6) .
F6 C596 1.53(6) .
F6 O83 1.78(8) .
C573 C586 1.31(5) .
C573 C576 1.69(9) .
C576 C586 1.49(9) .
C581 C604 1.90(8) .
O81 O83 1.67(7) .
C588 C587 1.06(13) .
C588 C589 1.19(10) .
C587 C589 1.71(6) .
Cl8 C654 1.74(4) .
Cl8 Cl22 2.47(4) .
Cl22 C654 1.61(3) .
C599 C600 1.62(8) .
C602 C611 1.35(8) .
C602 C603 1.51(7) .
S25 C653 2.11(5) .
C578 C651 1.71(8) .
C578 C652 1.50(7) .
O71 O72 1.53(4) .
Ru2A C651 2.14(5) .
Ru2A N4 2.256(19) 3_757
C657 C671 1.96(10) .
