#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:27:03 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180435 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/04/7210409.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_7210409
loop_
_publ_author_name
'Prokhorova, Tatiana G.'
'Zorina, Leokadiya V.'
'Simonov, Sergey V.'
'Zverev, Vladimir N.'
'Canadell, Enric'
'Shibaeva, Rimma P.'
'Yagubskii, Eduard B.'
_publ_section_title
;
 The first molecular superconductor based on BEDT-TTF radical cation salt
 with paramagnetic tris(oxalato)ruthenate anion
;
_journal_issue                   35
_journal_name_full               CrystEngComm
_journal_page_first              7048
_journal_paper_doi               10.1039/c3ce40919h
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety
'4(C10 H8 S8), C6 Ru O12, C6 H5 Br, K0.81, 0.19(H3 O)'
_chemical_formula_sum            'C52 H37.57 Br K0.81 O12.19 Ru S32'
_chemical_formula_weight         2096.00
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.483(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2882(5)
_cell_length_b                   19.9728(11)
_cell_length_c                   35.485(2)
_cell_measurement_reflns_used    10688
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.2483
_cell_measurement_theta_min      1.7213
_cell_volume                     7278.1(7)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_molecular_graphics    'DIAMOND 3.1 (Crystal Impact GbR 2005)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4752
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0265
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            38027
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         32.32
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    1.788
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82121
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.913
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4214
_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.541
_refine_diff_density_min         -0.893
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         12106
_refine_ls_number_restraints     86
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0357P)²+14.1632P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0914
_refine_ls_wR_factor_ref         0.0969
_reflns_number_gt                10051
_reflns_number_total             12106
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c3ce40919h.txt
_cod_data_source_block           1-sample1-RT
_cod_original_cell_volume        7278.2(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7210409
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 1.16613(6) 0.14342(3) 0.031647(16) 0.03468(12) Uani 1 1 d . . .
S2 S 0.92282(6) 0.21381(3) 0.009106(17) 0.03792(13) Uani 1 1 d . . .
S3 S 1.27719(6) 0.17339(3) -0.049113(17) 0.03624(12) Uani 1 1 d . . .
S4 S 1.03653(6) 0.24493(3) -0.072649(17) 0.03799(13) Uani 1 1 d . . .
S5 S 1.09334(6) 0.11093(4) 0.108649(18) 0.04094(14) Uani 1 1 d . . .
S6 S 0.79939(6) 0.19293(4) 0.080476(19) 0.04387(15) Uani 1 1 d . . .
S7 S 1.40243(7) 0.19224(4) -0.12069(2) 0.04759(16) Uani 1 1 d . . .
S8 S 1.10862(9) 0.27211(4) -0.149759(19) 0.05551(19) Uani 1 1 d . . .
C1 C 1.0761(2) 0.18766(11) -0.00316(6) 0.0303(4) Uani 1 1 d . . .
C2 C 1.1239(2) 0.20048(11) -0.03744(6) 0.0304(4) Uani 1 1 d . . .
C3 C 1.0482(2) 0.14760(11) 0.06506(6) 0.0302(4) Uani 1 1 d . . .
C4 C 0.9361(2) 0.17968(11) 0.05454(6) 0.0315(4) Uani 1 1 d . . .
C5 C 1.2670(2) 0.20674(11) -0.09454(6) 0.0331(4) Uani 1 1 d . . .
C6 C 1.1557(2) 0.23854(12) -0.10562(6) 0.0350(5) Uani 1 1 d . . .
C7 C 0.9396(3) 0.10729(13) 0.13038(7) 0.0399(5) Uani 1 1 d . . .
H7A H 0.8877 0.0717 0.1186 0.048 Uiso 1 1 calc R . .
H7B H 0.9558 0.0957 0.1568 0.048 Uiso 1 1 calc R . .
C8 C 0.8615(3) 0.17161(13) 0.12781(7) 0.0431(6) Uani 1 1 d . . .
H8A H 0.9160 0.2080 0.1376 0.052 Uiso 1 1 calc R . .
H8B H 0.7887 0.1676 0.1438 0.052 Uiso 1 1 calc R . .
C9 C 1.3261(4) 0.19609(18) -0.16727(9) 0.0639(9) Uani 1 1 d . . .
H9A H 1.3919 0.1904 -0.1855 0.077 Uiso 1 1 calc R . .
H9B H 1.2648 0.1593 -0.1706 0.077 Uiso 1 1 calc R . .
C10 C 1.2551(4) 0.2612(2) -0.17526(8) 0.0662(10) Uani 1 1 d . . .
H10A H 1.2317 0.2638 -0.2021 0.079 Uiso 1 1 calc R . .
H10B H 1.3140 0.2980 -0.1689 0.079 Uiso 1 1 calc R . .
S11 S 0.85595(6) 0.38334(3) 0.060243(15) 0.03653(13) Uani 1 1 d . . .
S12 S 0.61784(6) 0.45766(3) 0.036591(16) 0.03441(12) Uani 1 1 d . . .
S13 S 0.97304(6) 0.41144(3) -0.019771(16) 0.03689(13) Uani 1 1 d . . .
S14 S 0.73773(6) 0.48730(3) -0.044232(16) 0.03495(12) Uani 1 1 d . . .
S15 S 0.76445(8) 0.34365(4) 0.134533(18) 0.04948(18) Uani 1 1 d . . .
S16 S 0.48545(6) 0.42849(3) 0.106588(19) 0.03916(13) Uani 1 1 d . . .
S17 S 1.10354(7) 0.42833(4) -0.08999(2) 0.05272(19) Uani 1 1 d . . .
S18 S 0.82150(6) 0.51601(4) -0.120927(18) 0.04337(15) Uani 1 1 d . . .
C11 C 0.7694(2) 0.42791(11) 0.02488(6) 0.0293(4) Uani 1 1 d . . .
C12 C 0.8199(2) 0.44025(11) -0.00908(6) 0.0294(4) Uani 1 1 d . . .
C13 C 0.7307(2) 0.38379(11) 0.09147(6) 0.0317(4) Uani 1 1 d . A .
C14 C 0.6211(2) 0.41744(11) 0.08022(6) 0.0295(4) Uani 1 1 d . A .
C15 C 0.9663(2) 0.44499(12) -0.06516(6) 0.0313(4) Uani 1 1 d . B .
C16 C 0.8581(2) 0.47968(11) -0.07676(6) 0.0297(4) Uani 1 1 d . B .
C17 C 0.6491(5) 0.3751(3) 0.16551(12) 0.0424(10) Uani 0.69 1 d PD A 1
H17A H 0.5849 0.3405 0.1690 0.051 Uiso 0.69 1 calc PR A 1
H17B H 0.6939 0.3835 0.1899 0.051 Uiso 0.69 1 calc PR A 1
C18 C 0.5783(5) 0.4383(2) 0.15289(10) 0.0406(8) Uani 0.69 1 d PD A 1
H18A H 0.6411 0.4742 0.1510 0.049 Uiso 0.69 1 calc PR A 1
H18B H 0.5187 0.4510 0.1718 0.049 Uiso 0.69 1 calc PR A 1
C19 C 1.0376(6) 0.4441(3) -0.13823(15) 0.0439(11) Uani 0.67 1 d PD B 1
H19A H 1.1077 0.4412 -0.1553 0.053 Uiso 0.67 1 calc PR B 1
H19B H 0.9747 0.4094 -0.1454 0.053 Uiso 0.67 1 calc PR B 1
C20 C 0.9726(4) 0.5118(2) -0.14283(11) 0.0389(8) Uani 0.67 1 d PD B 1
H20A H 0.9577 0.5215 -0.1695 0.047 Uiso 0.67 1 calc PR B 1
H20B H 1.0307 0.5458 -0.1320 0.047 Uiso 0.67 1 calc PR B 1
C17B C 0.6712(10) 0.4055(6) 0.1618(3) 0.046(3) Uani 0.31 1 d PD A 2
H17C H 0.6855 0.3956 0.1885 0.056 Uiso 0.31 1 calc PR A 2
H17D H 0.7061 0.4498 0.1576 0.056 Uiso 0.31 1 calc PR A 2
C18B C 0.5253(9) 0.4070(5) 0.1519(2) 0.045(2) Uani 0.31 1 d PD A 2
H18C H 0.4852 0.4385 0.1685 0.054 Uiso 0.31 1 calc PR A 2
H18D H 0.4895 0.3630 0.1567 0.054 Uiso 0.31 1 calc PR A 2
C19B C 1.0765(10) 0.4672(6) -0.1325(3) 0.045(3) Uani 0.33 1 d PD B 2
H19C H 1.1025 0.5137 -0.1300 0.054 Uiso 0.33 1 calc PR B 2
H19D H 1.1302 0.4463 -0.1507 0.054 Uiso 0.33 1 calc PR B 2
C20B C 0.9352(8) 0.4638(5) -0.1470(2) 0.0464(19) Uani 0.33 1 d PD B 2
H20C H 0.9067 0.4176 -0.1461 0.056 Uiso 0.33 1 calc PR B 2
H20D H 0.9294 0.4775 -0.1733 0.056 Uiso 0.33 1 calc PR B 2
Ru1 Ru 0.0000 0.084622(14) 0.2500 0.03368(7) Uani 1 2 d S . .
K1 K 0.0000 0.40402(5) 0.2500 0.0480(2) Uani 0.81 2 d SP . 1
O7 O 0.0000 0.40402(5) 0.2500 0.0480(2) Uani 0.19 2 d SP C 2
C21 C -0.2060(2) -0.00578(13) 0.23253(7) 0.0375(5) Uani 1 1 d . . .
C22 C 0.2342(2) 0.02614(13) 0.22892(7) 0.0393(5) Uani 1 1 d . . .
C23 C -0.0498(3) 0.22136(14) 0.23250(7) 0.0431(6) Uani 1 1 d . . .
O1 O -0.09846(18) 0.01303(9) 0.21926(5) 0.0407(4) Uani 1 1 d . . .
O2 O 0.15756(18) 0.07451(10) 0.21787(5) 0.0428(4) Uani 1 1 d . . .
O3 O -0.0839(2) 0.16293(9) 0.22027(5) 0.0460(4) Uani 1 1 d . . .
O4 O -0.2837(2) -0.04514(11) 0.21743(6) 0.0555(5) Uani 1 1 d . . .
O5 O 0.3251(2) 0.00393(12) 0.21182(6) 0.0584(5) Uani 1 1 d . . .
O6 O -0.0882(2) 0.27498(11) 0.21891(7) 0.0624(6) Uani 1 1 d . . .
Br1 Br 0.4816(4) 0.35634(3) 0.24667(14) 0.0671(7) Uani 0.50 1 d PU . .
C24 C 0.489(2) 0.2615(2) 0.2507(12) 0.045(3) Uani 0.50 1 d PU . .
C25 C 0.5831(16) 0.2255(10) 0.2332(5) 0.050(3) Uani 0.50 1 d PU . .
H25 H 0.6459 0.2469 0.2198 0.059 Uiso 0.50 1 calc PR . .
C26 C 0.5805(12) 0.1546(6) 0.2366(3) 0.057(2) Uani 0.50 1 d PU . .
H26 H 0.6413 0.1287 0.2249 0.069 Uiso 0.50 1 calc PR . .
C27 C 0.4888(13) 0.1247(3) 0.2570(2) 0.058(2) Uani 0.50 1 d PU . .
H27 H 0.4886 0.0784 0.2596 0.070 Uiso 0.50 1 calc PR . .
C28 C 0.3952(11) 0.1630(6) 0.2741(3) 0.054(2) Uani 0.50 1 d PU . .
H28 H 0.3325 0.1419 0.2877 0.065 Uiso 0.50 1 calc PR . .
C29 C 0.3951(17) 0.2317(10) 0.2710(5) 0.049(2) Uani 0.50 1 d PU . .
H29 H 0.3330 0.2573 0.2824 0.059 Uiso 0.50 1 calc PRU . .
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'
O O 0.0106 0.0060 '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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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
C1 S1 C3 95.48(10) . .
C1 S2 C4 95.30(10) . .
C2 S3 C5 95.56(11) . .
C2 S4 C6 95.20(11) . .
C3 S5 C7 101.68(12) . .
C4 S6 C8 101.71(11) . .
C5 S7 C9 99.47(14) . .
C6 S8 C10 101.99(14) . .
C2 C1 S1 121.54(17) . .
C2 C1 S2 123.23(17) . .
S1 C1 S2 115.23(12) . .
C1 C2 S4 122.56(17) . .
C1 C2 S3 122.35(17) . .
S4 C2 S3 115.09(12) . .
C4 C3 S5 128.25(17) . .
C4 C3 S1 116.80(17) . .
S5 C3 S1 114.93(13) . .
C3 C4 S6 128.83(18) . .
C3 C4 S2 117.19(17) . .
S6 C4 S2 113.98(13) . .
C6 C5 S3 116.92(17) . .
C6 C5 S7 127.98(18) . .
S3 C5 S7 115.07(14) . .
C5 C6 S8 128.88(19) . .
C5 C6 S4 117.20(17) . .
S8 C6 S4 113.86(14) . .
C8 C7 S5 114.59(17) . .
C8 C7 H7A 108.6 . .
S5 C7 H7A 108.6 . .
C8 C7 H7B 108.6 . .
S5 C7 H7B 108.6 . .
H7A C7 H7B 107.6 . .
C7 C8 S6 114.28(18) . .
C7 C8 H8A 108.7 . .
S6 C8 H8A 108.7 . .
C7 C8 H8B 108.7 . .
S6 C8 H8B 108.7 . .
H8A C8 H8B 107.6 . .
C10 C9 S7 113.0(2) . .
C10 C9 H9A 109.0 . .
S7 C9 H9A 109.0 . .
C10 C9 H9B 109.0 . .
S7 C9 H9B 109.0 . .
H9A C9 H9B 107.8 . .
C9 C10 S8 114.6(2) . .
C9 C10 H10A 108.6 . .
S8 C10 H10A 108.6 . .
C9 C10 H10B 108.6 . .
S8 C10 H10B 108.6 . .
H10A C10 H10B 107.6 . .
C11 S11 C13 95.15(10) . .
C11 S12 C14 94.89(10) . .
C12 S13 C15 95.09(10) . .
C12 S14 C16 95.35(10) . .
C13 S15 C17 105.95(16) . .
C13 S15 C17B 93.9(4) . .
C18B S16 C14 108.9(3) . .
C14 S16 C18 95.88(15) . .
C19B S17 C15 105.5(4) . .
C15 S17 C19 100.1(2) . .
C16 S18 C20 103.03(14) . .
C16 S18 C20B 96.1(3) . .
C12 C11 S11 121.59(17) . .
C12 C11 S12 122.97(17) . .
S11 C11 S12 115.41(12) . .
C11 C12 S14 122.42(17) . .
C11 C12 S13 122.14(17) . .
S14 C12 S13 115.42(12) . .
C14 C13 S15 127.31(17) . .
C14 C13 S11 116.64(16) . .
S15 C13 S11 115.99(13) . .
C13 C14 S16 125.86(17) . .
C13 C14 S12 117.55(16) . .
S16 C14 S12 116.49(12) . .
C16 C15 S17 128.40(17) . .
C16 C15 S13 117.62(16) . .
S17 C15 S13 113.97(12) . .
C15 C16 S18 127.84(17) . .
C15 C16 S14 116.48(16) . .
S18 C16 S14 115.65(12) . .
C18 C17 S15 116.0(3) . .
C18 C17 H17A 108.3 . .
S15 C17 H17A 108.3 . .
C18 C17 H17B 108.3 . .
S15 C17 H17B 108.3 . .
H17A C17 H17B 107.4 . .
C17 C18 S16 112.7(3) . .
C17 C18 H18A 109.1 . .
S16 C18 H18A 109.1 . .
C17 C18 H18B 109.1 . .
S16 C18 H18B 109.1 . .
H18A C18 H18B 107.8 . .
C20 C19 S17 113.0(3) . .
C20 C19 H19A 109.0 . .
S17 C19 H19A 109.0 . .
C20 C19 H19B 109.0 . .
S17 C19 H19B 109.0 . .
H19A C19 H19B 107.8 . .
C19 C20 S18 112.8(3) . .
C19 C20 H20A 109.0 . .
S18 C20 H20A 109.0 . .
C19 C20 H20B 109.0 . .
S18 C20 H20B 109.0 . .
H20A C20 H20B 107.8 . .
C18B C17B S15 115.1(7) . .
C18B C17B H17C 108.5 . .
S15 C17B H17C 108.5 . .
C18B C17B H17D 108.5 . .
S15 C17B H17D 108.5 . .
H17C C17B H17D 107.5 . .
C17B C18B S16 113.7(7) . .
C17B C18B H18C 108.8 . .
S16 C18B H18C 108.8 . .
C17B C18B H18D 108.8 . .
S16 C18B H18D 108.8 . .
H18C C18B H18D 107.7 . .
C20B C19B S17 112.6(7) . .
C20B C19B H19C 109.1 . .
S17 C19B H19C 109.1 . .
C20B C19B H19D 109.1 . .
S17 C19B H19D 109.1 . .
H19C C19B H19D 107.8 . .
C19B C20B S18 115.2(7) . .
C19B C20B H20C 108.5 . .
S18 C20B H20C 108.5 . .
C19B C20B H20D 108.5 . .
S18 C20B H20D 108.5 . .
H20C C20B H20D 107.5 . .
O1 Ru1 O1 90.51(11) 2 .
O1 Ru1 O2 91.00(7) 2 2
O1 Ru1 O2 81.01(7) . 2
O1 Ru1 O2 81.01(7) 2 .
O1 Ru1 O2 91.00(7) . .
O2 Ru1 O2 168.68(11) 2 .
O1 Ru1 O3 94.59(8) 2 2
O1 Ru1 O3 174.34(8) . 2
O2 Ru1 O3 96.42(8) 2 2
O2 Ru1 O3 92.22(8) . 2
O1 Ru1 O3 174.34(8) 2 .
O1 Ru1 O3 94.59(8) . .
O2 Ru1 O3 92.22(8) 2 .
O2 Ru1 O3 96.42(8) . .
O3 Ru1 O3 80.43(11) 2 .
O4 K1 O4 136.87(10) 4_455 3
O4 K1 O6 104.02(7) 4_455 .
O4 K1 O6 113.90(7) 3 .
O4 K1 O6 113.90(7) 4_455 2
O4 K1 O6 104.02(7) 3 2
O6 K1 O6 56.51(9) . 2
O4 K1 O5 92.50(7) 4_455 4
O4 K1 O5 57.37(6) 3 4
O6 K1 O5 158.82(7) . 4
O6 K1 O5 104.79(6) 2 4
O4 K1 O5 57.37(6) 4_455 3_455
O4 K1 O5 92.50(7) 3 3_455
O6 K1 O5 104.79(6) . 3_455
O6 K1 O5 158.82(7) 2 3_455
O5 K1 O5 95.21(10) 4 3_455
O4 C21 O1 125.6(2) . .
O4 C21 C22 119.9(2) . 2
O1 C21 C22 114.4(2) . 2
O5 C22 O2 126.1(2) . .
O5 C22 C21 118.4(3) . 2
O2 C22 C21 115.6(2) . 2
O6 C23 O3 125.7(3) . .
O6 C23 C23 119.43(18) . 2
O3 C23 C23 114.88(15) . 2
C21 O1 Ru1 114.94(15) . .
C22 O2 Ru1 113.18(15) . .
C23 O3 Ru1 114.90(17) . .
C21 O4 K1 125.12(17) . 3_445
C22 O5 K1 118.53(18) . 3_545
C23 O6 K1 122.3(2) . .
Br1 Br1 C24 86.0(9) 2_655 .
Br1 Br1 C24 81.0(9) 2_655 2_655
C29 C24 C25 122.9(6) . .
C29 C24 Br1 116.5(17) . .
C25 C24 Br1 120.6(19) . .
C24 C25 C26 117.5(12) . .
C24 C25 H25 121.3 . .
C26 C25 H25 121.3 . .
C27 C26 C25 120.0(11) . .
C27 C26 H26 120.0 . .
C25 C26 H26 120.0 . .
C26 C27 C28 120.6(6) . .
C26 C27 H27 119.7 . .
C28 C27 H27 119.7 . .
C29 C28 C27 120.6(11) . .
C29 C28 H28 119.7 . .
C27 C28 H28 119.7 . .
C24 C29 C28 118.5(12) . .
C24 C29 H29 120.8 . .
C28 C29 H29 120.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C1 1.740(2) .
S1 C3 1.749(2) .
S2 C1 1.741(2) .
S2 C4 1.748(2) .
S3 C2 1.741(2) .
S3 C5 1.741(2) .
S4 C2 1.738(2) .
S4 C6 1.750(2) .
S5 C3 1.749(2) .
S5 C7 1.803(2) .
S6 C4 1.747(2) .
S6 C8 1.811(3) .
S7 C5 1.744(2) .
S7 C9 1.788(4) .
S8 C6 1.745(2) .
S8 C10 1.817(4) .
C1 C2 1.364(3) .
C3 C4 1.352(3) .
C5 C6 1.347(3) .
C7 C8 1.515(4) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.510(5) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
S11 C11 1.739(2) .
S11 C13 1.750(2) .
S12 C11 1.742(2) .
S12 C14 1.743(2) .
S13 C12 1.740(2) .
S13 C15 1.742(2) .
S14 C12 1.740(2) .
S14 C16 1.750(2) .
S15 C13 1.742(2) .
S15 C17 1.780(4) .
S15 C17B 1.870(11) .
S16 C18B 1.692(9) .
S16 C14 1.741(2) .
S16 C18 1.860(4) .
S17 C19B 1.703(12) .
S17 C15 1.741(2) .
S17 C19 1.830(6) .
S18 C16 1.747(2) .
S18 C20 1.782(4) .
S18 C20B 1.856(9) .
C11 C12 1.364(3) .
C13 C14 1.352(3) .
C15 C16 1.354(3) .
C17 C18 1.512(6) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 C20 1.513(6) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C17B C18B 1.521(12) .
C17B H17C 0.9700 .
C17B H17D 0.9700 .
C18B H18C 0.9700 .
C18B H18D 0.9700 .
C19B C20B 1.514(11) .
C19B H19C 0.9700 .
C19B H19D 0.9700 .
C20B H20C 0.9700 .
C20B H20D 0.9700 .
Ru1 O1 2.0314(18) 2
Ru1 O1 2.0314(18) .
Ru1 O2 2.0476(17) 2
Ru1 O2 2.0476(17) .
Ru1 O3 2.0480(18) 2
Ru1 O3 2.0480(18) .
K1 O4 2.762(2) 4_455
K1 O4 2.762(2) 3
K1 O6 2.926(3) .
K1 O6 2.926(3) 2
K1 O5 2.960(3) 4
K1 O5 2.960(3) 3_455
C21 O4 1.221(3) .
C21 O1 1.285(3) .
C21 C22 1.553(3) 2
C22 O5 1.228(3) .
C22 O2 1.292(3) .
C22 C21 1.553(3) 2
C23 O6 1.230(3) .
C23 O3 1.287(3) .
C23 C23 1.562(6) 2
O4 K1 2.762(2) 3_445
O5 K1 2.960(3) 3_545
Br1 Br1 0.435(7) 2_655
Br1 C24 1.901(6) .
Br1 C24 1.921(7) 2_655
C24 C29 1.37(3) .
C24 C25 1.39(3) .
C25 C26 1.42(2) .
C25 H25 0.9300 .
C26 C27 1.362(13) .
C26 H26 0.9300 .
C27 C28 1.397(12) .
C27 H27 0.9300 .
C28 C29 1.38(2) .
C28 H28 0.9300 .
C29 H29 0.9300 .
