# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2013

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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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data_1-sample1-RT

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_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

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'

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'

_cell_length_a                   10.2882(5)
_cell_length_b                   19.9728(11)
_cell_length_c                   35.485(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.483(5)
_cell_angle_gamma                90.00
_cell_volume                     7278.2(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    10688
_cell_measurement_theta_min      1.7213
_cell_measurement_theta_max      32.2483

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.913
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4214
_exptl_absorpt_coefficient_mu    1.788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.82121
_exptl_absorpt_correction_T_max  1.00000
_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_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 10.4752
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            38027
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0265
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_theta_min         2.04
_diffrn_reflns_theta_max         32.32
_diffrn_measured_fraction_theta_max 0.931
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.995
_reflns_number_total             12106
_reflns_number_gt                10051
_reflns_threshold_expression     >2\s(I)

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'DIAMOND 3.1 (Crystal Impact GbR 2005)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_refine_special_details          
;
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F^2^, conventional R-factors R are based
 on F, with F set to zero for negative F^2^. The threshold expression of
 F^2^ > 2\s(F^2^) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F^2^ are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.

 K+ cation and oxygen atom of the H3O+ cation were placed in the same position 
 within the anion layer and their relative occupancies were refined as 
 combination of x and (1-x). H-atoms in the hydroxonium H3O+ cations were not 
 located but included into chemical formula. The SHELXL/SIMU and ISOR 
 instructions were applied for the disordered solvent (bromobenzene) 
 molecule. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0357P)^2^+14.1632P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12106
_refine_ls_number_parameters     518
_refine_ls_number_restraints     86
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0431
_refine_ls_wR_factor_ref         0.0969
_refine_ls_wR_factor_gt          0.0914
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.541
_refine_diff_density_min         -0.893
_refine_diff_density_rms         0.078

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_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
S1 0.0303(3) 0.0441(3) 0.0299(3) 0.0071(2) 0.0045(2) 0.0074(2)
S2 0.0328(3) 0.0480(3) 0.0328(3) 0.0030(2) 0.0009(2) 0.0102(2)
S3 0.0319(3) 0.0422(3) 0.0346(3) 0.0063(2) 0.0021(2) 0.0068(2)
S4 0.0359(3) 0.0453(3) 0.0324(3) 0.0052(2) -0.0015(2) 0.0093(2)
S5 0.0375(3) 0.0515(4) 0.0344(3) 0.0124(3) 0.0071(2) 0.0074(3)
S6 0.0334(3) 0.0560(4) 0.0431(3) 0.0010(3) 0.0094(3) 0.0104(3)
S7 0.0501(4) 0.0443(3) 0.0505(4) 0.0025(3) 0.0208(3) 0.0019(3)
S8 0.0758(5) 0.0607(4) 0.0290(3) 0.0086(3) -0.0057(3) 0.0083(4)
C1 0.0290(10) 0.0335(10) 0.0280(10) 0.0009(8) -0.0002(8) 0.0021(8)
C2 0.0318(10) 0.0318(10) 0.0274(10) 0.0010(8) -0.0002(8) 0.0036(8)
C3 0.0323(10) 0.0318(10) 0.0269(10) 0.0009(8) 0.0040(8) -0.0002(8)
C4 0.0305(10) 0.0342(11) 0.0300(10) -0.0019(8) 0.0038(8) 0.0013(8)
C5 0.0403(12) 0.0295(10) 0.0298(10) 0.0007(8) 0.0060(9) -0.0008(9)
C6 0.0465(13) 0.0336(11) 0.0246(10) 0.0003(8) -0.0001(9) 0.0004(9)
C7 0.0421(13) 0.0384(12) 0.0404(13) 0.0043(10) 0.0119(10) -0.0018(10)
C8 0.0470(14) 0.0441(14) 0.0395(13) -0.0018(10) 0.0142(11) 0.0041(11)
C9 0.074(2) 0.074(2) 0.0454(16) -0.0198(15) 0.0199(15) -0.0204(18)
C10 0.076(2) 0.092(3) 0.0303(13) 0.0096(15) -0.0013(14) -0.029(2)
S11 0.0325(3) 0.0530(3) 0.0246(2) 0.0060(2) 0.0051(2) 0.0146(2)
S12 0.0324(3) 0.0415(3) 0.0296(3) 0.0049(2) 0.0041(2) 0.0101(2)
S13 0.0330(3) 0.0523(3) 0.0254(2) 0.0078(2) 0.0031(2) 0.0136(2)
S14 0.0319(3) 0.0448(3) 0.0284(3) 0.0072(2) 0.0046(2) 0.0110(2)
S15 0.0642(4) 0.0559(4) 0.0297(3) 0.0129(3) 0.0146(3) 0.0247(3)
S16 0.0339(3) 0.0414(3) 0.0438(3) 0.0019(2) 0.0147(2) 0.0064(2)
S17 0.0399(3) 0.0810(5) 0.0387(3) 0.0190(3) 0.0145(3) 0.0255(3)
S18 0.0345(3) 0.0574(4) 0.0386(3) 0.0234(3) 0.0057(2) 0.0065(3)
C11 0.0295(10) 0.0345(10) 0.0239(9) 0.0010(8) 0.0017(7) 0.0055(8)
C12 0.0298(10) 0.0349(10) 0.0235(9) 0.0018(8) 0.0025(7) 0.0062(8)
C13 0.0361(11) 0.0344(11) 0.0254(10) 0.0024(8) 0.0079(8) 0.0075(9)
C14 0.0305(10) 0.0310(10) 0.0277(10) -0.0006(8) 0.0070(8) 0.0042(8)
C15 0.0295(10) 0.0394(11) 0.0253(9) 0.0057(8) 0.0040(8) 0.0044(9)
C16 0.0297(10) 0.0324(10) 0.0271(10) 0.0064(8) 0.0038(8) 0.0013(8)
C17 0.049(2) 0.053(3) 0.0269(18) 0.0058(19) 0.0096(16) 0.007(2)
C18 0.048(2) 0.044(2) 0.0306(17) -0.0094(15) 0.0091(16) 0.0042(18)
C19 0.050(3) 0.053(3) 0.029(2) 0.004(2) 0.008(2) 0.012(2)
C20 0.0354(17) 0.048(2) 0.0343(18) 0.0155(15) 0.0078(14) 0.0038(16)
C17B 0.060(6) 0.056(7) 0.024(4) -0.009(4) 0.011(4) -0.018(6)
C18B 0.044(5) 0.057(6) 0.034(4) -0.009(4) 0.012(4) -0.007(4)
C19B 0.037(5) 0.058(7) 0.042(6) 0.016(5) 0.011(4) -0.005(4)
C20B 0.048(5) 0.064(6) 0.026(3) 0.004(3) 0.000(3) 0.000(4)
Ru1 0.03900(14) 0.03734(14) 0.02508(12) 0.000 0.00503(10) 0.000
K1 0.0454(5) 0.0373(5) 0.0629(6) 0.000 0.0160(4) 0.000
O7 0.0454(5) 0.0373(5) 0.0629(6) 0.000 0.0160(4) 0.000
C21 0.0377(12) 0.0429(13) 0.0318(11) 0.0047(9) 0.0022(9) 0.0029(10)
C22 0.0371(12) 0.0482(14) 0.0332(11) -0.0071(10) 0.0072(9) -0.0086(10)
C23 0.0460(14) 0.0430(13) 0.0415(13) 0.0033(10) 0.0135(11) 0.0007(11)
O1 0.0443(9) 0.0454(10) 0.0334(8) -0.0064(7) 0.0110(7) -0.0055(8)
O2 0.0433(10) 0.0538(11) 0.0324(8) 0.0028(7) 0.0098(7) -0.0068(8)
O3 0.0583(12) 0.0447(10) 0.0345(9) 0.0035(7) -0.0010(8) 0.0047(9)
O4 0.0484(11) 0.0673(14) 0.0505(12) -0.0029(10) -0.0004(9) -0.0142(10)
O5 0.0544(12) 0.0742(14) 0.0490(12) -0.0075(10) 0.0223(10) 0.0018(11)
O6 0.0688(14) 0.0476(12) 0.0711(15) 0.0152(10) 0.0074(12) 0.0069(10)
Br1 0.096(2) 0.0517(3) 0.0567(14) 0.0030(5) 0.0326(12) 0.0081(5)
C24 0.048(7) 0.048(2) 0.037(3) 0.001(4) -0.009(5) 0.007(4)
C25 0.044(5) 0.056(4) 0.048(5) 0.008(3) -0.009(4) 0.001(4)
C26 0.052(4) 0.057(4) 0.061(5) 0.001(4) -0.006(4) 0.011(3)
C27 0.057(4) 0.055(3) 0.061(5) 0.000(3) -0.007(4) 0.005(4)
C28 0.050(4) 0.059(4) 0.053(4) -0.003(3) -0.009(3) -0.007(3)
C29 0.049(5) 0.055(4) 0.042(4) 0.001(3) -0.006(3) 0.002(3)

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
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 . ?

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
_geom_angle_publ_flag
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 . . ?
_database_code_depnum_ccdc_archive 'CCDC 937885'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_2-RT

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'4(C10 H8 S8), C6 Ru O12, C7 H5 N,  K0.69, 0.31(H3O)'
_chemical_formula_sum            'C53 H37.93 K0.69 N O12.31 Ru S32'
_chemical_formula_weight         2039.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, z-1/2'

_cell_length_a                   10.3683(4)
_cell_length_b                   19.6056(9)
_cell_length_c                   36.0834(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7334.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    25425
_cell_measurement_theta_min      1.9830
_cell_measurement_theta_max      29.7920

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.847
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4122
_exptl_absorpt_coefficient_mu    1.224
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.67324
_exptl_absorpt_correction_T_max  1.00000
_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_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 10.4752
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            85062
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_sigmaI/netI    0.0299
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_theta_min         2.08
_diffrn_reflns_theta_max         30.57
_diffrn_measured_fraction_theta_max 0.941
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.994
_reflns_number_total             10602
_reflns_number_gt                7891
_reflns_threshold_expression     >2\s(I)

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'DIAMOND 3.1 (Crystal Impact GbR 2005)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_refine_special_details          
;
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F^2^, conventional R-factors R are based
 on F, with F set to zero for negative F^2^. The threshold expression of
 F^2^ > 2\s(F^2^) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F^2^ are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.

 K+ cation and oxygen atom of the H3O+ cation were placed in the same position 
 within the anion layer and their relative occupancies were refined as 
 combination of x and (1-x). H-atoms in the hydroxonium H3O+ cations were not 
 located but included into chemical formula. The SHELXL/DELU instruction was 
 applied for benzene cycle of the disordered solvent (benzonitrile) molecule.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0443P)^2^+11.8819P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10602
_refine_ls_number_parameters     473
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0522
_refine_ls_wR_factor_ref         0.1201
_refine_ls_wR_factor_gt          0.1103
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.213
_refine_diff_density_min         -0.808
_refine_diff_density_rms         0.090

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
S11 S 0.22756(8) 0.51919(4) 0.53317(2) 0.04397(19) Uani 1 1 d . . .
S12 S 0.02756(8) 0.42571(4) 0.55857(2) 0.03860(17) Uani 1 1 d . . .
S13 S 0.21752(8) 0.45552(4) 0.45267(2) 0.04054(18) Uani 1 1 d . . .
S14 S 0.01796(8) 0.35969(4) 0.47477(2) 0.04349(19) Uani 1 1 d . . .
S15 S 0.26584(10) 0.58692(5) 0.60428(3) 0.0614(3) Uani 1 1 d . . .
S16 S 0.03442(9) 0.47678(5) 0.63701(2) 0.0465(2) Uani 1 1 d . . .
S17 S 0.24693(9) 0.40380(5) 0.37680(2) 0.0509(2) Uani 1 1 d . . .
S18 S -0.00197(10) 0.29105(5) 0.40268(3) 0.0572(2) Uani 1 1 d . . .
C11 C 0.1221(3) 0.45426(15) 0.52242(8) 0.0364(6) Uani 1 1 d . . .
C12 C 0.1182(3) 0.42575(15) 0.48730(8) 0.0366(6) Uani 1 1 d . . .
C13 C 0.1825(3) 0.52515(15) 0.57960(9) 0.0390(7) Uani 1 1 d . . .
C14 C 0.0892(3) 0.48247(15) 0.59131(8) 0.0356(6) Uani 1 1 d . . .
C15 C 0.1666(3) 0.39794(15) 0.41906(8) 0.0380(6) Uani 1 1 d . . .
C16 C 0.0722(3) 0.35427(16) 0.42916(9) 0.0410(7) Uani 1 1 d . . .
C17 C 0.2309(6) 0.5673(3) 0.65134(13) 0.0964(18) Uani 1 1 d . . .
H17A H 0.3086 0.5749 0.6657 0.116 Uiso 1 1 calc R . .
H17B H 0.1668 0.5996 0.6601 0.116 Uiso 1 1 calc R . .
C18 C 0.1838(5) 0.4980(3) 0.65967(12) 0.0752(13) Uani 1 1 d . . .
H18A H 0.1721 0.4937 0.6862 0.090 Uiso 1 1 calc R . .
H18B H 0.2490 0.4653 0.6522 0.090 Uiso 1 1 calc R . .
C19 C 0.1497(4) 0.3506(2) 0.34750(11) 0.0684(11) Uani 1 1 d . . .
H19A H 0.0731 0.3759 0.3405 0.082 Uiso 1 1 calc R . .
H19B H 0.1978 0.3410 0.3250 0.082 Uiso 1 1 calc R . .
C20 C 0.1098(5) 0.2863(2) 0.36372(12) 0.0720(12) Uani 1 1 d . . .
H20A H 0.1865 0.2623 0.3719 0.086 Uiso 1 1 calc R . .
H20B H 0.0701 0.2590 0.3444 0.086 Uiso 1 1 calc R . .
S21 S 0.21289(9) 0.26502(4) 0.54256(2) 0.0467(2) Uani 1 1 d . . .
S22 S -0.01571(8) 0.18368(5) 0.56276(2) 0.0457(2) Uani 1 1 d . . .
S23 S 0.22471(9) 0.19722(4) 0.46300(2) 0.04589(19) Uani 1 1 d . . .
S24 S -0.00688(8) 0.11439(5) 0.47914(2) 0.0486(2) Uani 1 1 d . . .
S25 S 0.25489(9) 0.32181(5) 0.61690(2) 0.04587(19) Uani 1 1 d . . .
S26 S -0.00907(9) 0.21829(5) 0.64236(2) 0.0488(2) Uani 1 1 d . . .
S27 S 0.28174(9) 0.12759(6) 0.39234(3) 0.0587(3) Uani 1 1 d . . .
S28 S 0.01926(10) 0.03273(5) 0.40928(3) 0.0552(2) Uani 1 1 d . . .
C21 C 0.1020(3) 0.20223(16) 0.52933(8) 0.0400(7) Uani 1 1 d . . .
C22 C 0.1066(3) 0.17335(16) 0.49569(8) 0.0408(7) Uani 1 1 d . . .
C23 C 0.1633(3) 0.26697(15) 0.58912(8) 0.0380(6) Uani 1 1 d . . .
C24 C 0.0613(3) 0.22943(16) 0.59866(8) 0.0377(6) Uani 1 1 d . . .
C25 C 0.1841(3) 0.13223(16) 0.43148(8) 0.0383(7) Uani 1 1 d . . .
C26 C 0.0812(3) 0.09473(17) 0.43887(8) 0.0394(7) Uani 1 1 d . . .
C27 C 0.2080(4) 0.2932(2) 0.66202(10) 0.0637(11) Uani 1 1 d . . .
H27A H 0.2470 0.2490 0.6666 0.076 Uiso 1 1 calc R . .
H27B H 0.2417 0.3247 0.6803 0.076 Uiso 1 1 calc R . .
C28 C 0.0655(4) 0.2872(2) 0.66718(10) 0.0612(10) Uani 1 1 d . . .
H28A H 0.0257 0.3296 0.6594 0.073 Uiso 1 1 calc R . .
H28B H 0.0478 0.2815 0.6934 0.073 Uiso 1 1 calc R . .
C29 C 0.1811(5) 0.0922(2) 0.35650(10) 0.0672(11) Uani 1 1 d . . .
H29A H 0.1830 0.1230 0.3355 0.081 Uiso 1 1 calc R . .
H29B H 0.2192 0.0495 0.3485 0.081 Uiso 1 1 calc R . .
C30 C 0.0469(4) 0.0794(3) 0.36583(11) 0.0733(13) Uani 1 1 d . . .
H30A H 0.0080 0.0538 0.3457 0.088 Uiso 1 1 calc R . .
H30B H 0.0026 0.1228 0.3674 0.088 Uiso 1 1 calc R . .
Ru1 Ru 0.5000 0.295723(19) 0.7500 0.03702(9) Uani 1 2 d S . .
O1 O 0.4303(2) 0.37454(12) 0.71938(6) 0.0460(5) Uani 1 1 d . . .
O2 O 0.4171(2) 0.21893(11) 0.72040(6) 0.0412(5) Uani 1 1 d . . .
O3 O 0.6708(2) 0.29134(12) 0.72253(6) 0.0449(5) Uani 1 1 d . . .
O4 O 0.4321(3) 0.48693(14) 0.71661(8) 0.0754(9) Uani 1 1 d . . .
O5 O 0.2451(3) 0.15229(15) 0.72226(8) 0.0697(8) Uani 1 1 d . . .
O6 O 0.8508(2) 0.23057(15) 0.72135(8) 0.0646(7) Uani 1 1 d . . .
C1 C 0.4601(3) 0.43355(18) 0.73143(9) 0.0462(8) Uani 1 1 d . . .
C2 C 0.3081(3) 0.19995(16) 0.73355(8) 0.0402(7) Uani 1 1 d . . .
C3 C 0.7446(3) 0.24346(17) 0.73393(8) 0.0391(7) Uani 1 1 d . . .
C47 C 0.2933(8) 0.0239(4) 0.7803(2) 0.0551(18) Uani 0.50 1 d P . .
N41 N 0.2072(7) 0.0488(4) 0.79417(19) 0.0686(19) Uani 0.50 1 d P . .
C41 C 0.5000 0.03287(19) 0.7500 0.0616(14) Uani 1 2 d SGU . .
H41 H 0.4917 0.0801 0.7508 0.074 Uiso 0.50 1 calc PR . .
C42 C 0.4007(4) -0.0087(3) 0.76380(11) 0.051(2) Uani 0.50 1 d PGU . .
C43 C 0.4121(12) -0.0792(3) 0.7614(3) 0.052(3) Uani 0.50 1 d PGU . .
H43 H 0.3461 -0.1071 0.7701 0.063 Uiso 0.50 1 calc PR . .
C44 C 0.5221(15) -0.10813(19) 0.7459(4) 0.060(4) Uani 0.50 1 d PGU . .
H44 H 0.5297 -0.1553 0.7443 0.072 Uiso 0.50 1 calc PR . .
C45 C 0.6207(12) -0.0665(3) 0.7329(4) 0.066(4) Uani 0.50 1 d PGU . .
H45 H 0.6943 -0.0858 0.7225 0.079 Uiso 0.50 1 calc PR . .
C46 C 0.6093(4) 0.0040(3) 0.73532(17) 0.069(4) Uani 0.50 1 d PGU . .
H46 H 0.6761 0.0317 0.7270 0.083 Uiso 0.50 1 calc PR . .
K K 0.5000 0.61563(7) 0.7500 0.0485(3) Uani 0.69 2 d SP . 1
O51 O 0.5000 0.61563(7) 0.7500 0.0485(3) Uani 0.31 2 d SP A 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
S11 0.0408(4) 0.0449(4) 0.0463(4) -0.0032(3) 0.0070(3) -0.0076(3)
S12 0.0464(4) 0.0356(4) 0.0338(4) 0.0014(3) 0.0022(3) -0.0059(3)
S13 0.0419(4) 0.0444(4) 0.0353(4) -0.0049(3) 0.0043(3) -0.0054(3)
S14 0.0482(5) 0.0398(4) 0.0425(4) 0.0023(3) -0.0001(3) -0.0070(3)
S15 0.0567(6) 0.0511(5) 0.0765(7) -0.0236(5) 0.0036(5) -0.0143(4)
S16 0.0492(5) 0.0547(5) 0.0355(4) -0.0040(3) 0.0030(3) 0.0036(4)
S17 0.0526(5) 0.0602(5) 0.0401(4) -0.0124(4) 0.0062(4) -0.0009(4)
S18 0.0534(5) 0.0535(5) 0.0646(6) -0.0173(4) -0.0070(4) -0.0080(4)
C11 0.0368(16) 0.0341(14) 0.0383(15) 0.0018(12) 0.0028(12) 0.0009(12)
C12 0.0384(16) 0.0364(15) 0.0349(14) 0.0030(12) 0.0016(12) 0.0013(13)
C13 0.0355(16) 0.0359(15) 0.0456(16) -0.0062(13) 0.0009(13) 0.0026(12)
C14 0.0352(15) 0.0348(15) 0.0368(15) -0.0024(12) -0.0024(12) 0.0043(12)
C15 0.0387(16) 0.0380(15) 0.0372(15) -0.0055(12) -0.0010(13) 0.0058(13)
C16 0.0424(17) 0.0365(15) 0.0440(17) -0.0028(13) -0.0055(14) 0.0029(13)
C17 0.111(4) 0.115(4) 0.064(3) -0.045(3) -0.002(3) -0.042(4)
C18 0.080(3) 0.090(3) 0.056(2) -0.004(2) -0.027(2) -0.012(3)
C19 0.071(3) 0.082(3) 0.052(2) -0.022(2) 0.000(2) -0.009(2)
C20 0.090(3) 0.066(3) 0.060(2) -0.018(2) -0.006(2) 0.006(2)
S21 0.0516(5) 0.0484(5) 0.0401(4) -0.0031(3) 0.0020(4) -0.0084(4)
S22 0.0401(4) 0.0596(5) 0.0375(4) -0.0048(4) -0.0031(3) -0.0071(4)
S23 0.0461(5) 0.0482(5) 0.0433(4) -0.0027(3) 0.0028(4) -0.0085(4)
S24 0.0415(4) 0.0625(5) 0.0417(4) -0.0110(4) 0.0058(3) -0.0114(4)
S25 0.0427(4) 0.0454(4) 0.0495(4) -0.0135(4) 0.0001(4) -0.0029(4)
S26 0.0509(5) 0.0571(5) 0.0385(4) -0.0035(4) 0.0022(4) -0.0096(4)
S27 0.0456(5) 0.0909(7) 0.0397(4) 0.0000(5) 0.0067(4) 0.0078(5)
S28 0.0512(5) 0.0633(6) 0.0511(5) -0.0181(4) -0.0021(4) -0.0079(4)
C21 0.0404(17) 0.0431(17) 0.0365(15) -0.0007(13) -0.0024(13) 0.0000(13)
C22 0.0422(18) 0.0436(17) 0.0365(15) 0.0004(13) 0.0002(13) -0.0016(14)
C23 0.0390(16) 0.0366(15) 0.0382(15) -0.0076(12) -0.0057(13) 0.0051(13)
C24 0.0358(16) 0.0418(16) 0.0354(14) -0.0044(12) -0.0042(12) 0.0050(13)
C25 0.0354(16) 0.0453(17) 0.0342(14) 0.0000(13) -0.0007(12) 0.0057(13)
C26 0.0343(16) 0.0468(17) 0.0369(15) -0.0024(13) -0.0033(12) 0.0039(13)
C27 0.079(3) 0.065(2) 0.047(2) 0.0071(18) -0.0214(19) -0.021(2)
C28 0.083(3) 0.062(2) 0.0387(18) -0.0112(17) 0.0147(19) -0.016(2)
C29 0.086(3) 0.077(3) 0.0379(18) -0.0033(18) -0.0045(19) 0.003(2)
C30 0.060(3) 0.120(4) 0.0402(19) -0.007(2) -0.0158(18) 0.015(3)
Ru1 0.03624(19) 0.04283(19) 0.03199(16) 0.000 0.00006(13) 0.000
O1 0.0493(13) 0.0475(13) 0.0413(12) 0.0004(10) -0.0119(10) 0.0038(11)
O2 0.0417(12) 0.0497(13) 0.0322(10) -0.0069(9) 0.0038(9) -0.0012(10)
O3 0.0410(12) 0.0532(13) 0.0407(11) 0.0123(10) 0.0075(10) -0.0014(10)
O4 0.109(3) 0.0488(16) 0.0686(18) 0.0026(13) -0.0349(18) 0.0083(16)
O5 0.0754(19) 0.0708(18) 0.0629(17) -0.0263(14) 0.0158(15) -0.0310(15)
O6 0.0435(15) 0.085(2) 0.0656(17) 0.0140(15) 0.0173(13) 0.0096(14)
C1 0.0460(19) 0.0495(19) 0.0432(18) 0.0011(15) -0.0064(15) 0.0054(15)
C2 0.0456(18) 0.0435(17) 0.0316(14) 0.0009(13) 0.0015(13) -0.0004(14)
C3 0.0357(16) 0.0457(17) 0.0358(15) -0.0016(13) 0.0031(13) -0.0020(13)
C47 0.056(5) 0.067(5) 0.042(4) -0.002(3) -0.007(3) 0.001(4)
N41 0.063(5) 0.090(5) 0.053(4) 0.005(4) -0.004(3) 0.008(4)
C41 0.057(3) 0.055(3) 0.073(4) 0.000 -0.003(3) 0.000
C42 0.057(6) 0.048(4) 0.049(7) -0.009(4) -0.008(5) 0.006(4)
C43 0.064(8) 0.049(4) 0.044(6) -0.011(4) 0.003(6) -0.005(5)
C44 0.090(14) 0.052(4) 0.039(9) -0.002(5) 0.011(7) 0.019(5)
C45 0.075(9) 0.074(6) 0.049(6) 0.004(5) 0.015(5) 0.010(6)
C46 0.078(8) 0.069(6) 0.059(9) 0.000(5) 0.001(7) 0.012(5)
K 0.0369(7) 0.0419(7) 0.0668(9) 0.000 -0.0022(6) 0.000
O51 0.0369(7) 0.0419(7) 0.0668(9) 0.000 -0.0022(6) 0.000

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S11 C11 1.722(3) . ?
S11 C13 1.743(3) . ?
S12 C11 1.725(3) . ?
S12 C14 1.744(3) . ?
S13 C12 1.721(3) . ?
S13 C15 1.739(3) . ?
S14 C12 1.721(3) . ?
S14 C16 1.742(3) . ?
S15 C13 1.734(3) . ?
S15 C17 1.778(5) . ?
S16 C14 1.748(3) . ?
S16 C18 1.800(4) . ?
S17 C15 1.741(3) . ?
S17 C19 1.795(4) . ?
S18 C16 1.744(3) . ?
S18 C20 1.824(5) . ?
C11 C12 1.386(4) . ?
C13 C14 1.347(4) . ?
C15 C16 1.351(5) . ?
C17 C18 1.476(7) . ?
C19 C20 1.449(6) . ?
S21 C21 1.751(3) . ?
S21 C23 1.757(3) . ?
S22 C21 1.754(3) . ?
S22 C24 1.766(3) . ?
S23 C25 1.759(3) . ?
S23 C22 1.763(3) . ?
S24 C22 1.755(3) . ?
S24 C26 1.759(3) . ?
S25 C23 1.750(3) . ?
S25 C27 1.790(4) . ?
S26 C24 1.751(3) . ?
S26 C28 1.796(4) . ?
S27 C25 1.740(3) . ?
S27 C29 1.801(4) . ?
S28 C26 1.741(3) . ?
S28 C30 1.837(5) . ?
C21 C22 1.340(4) . ?
C23 C24 1.334(5) . ?
C25 C26 1.323(4) . ?
C27 C28 1.493(6) . ?
C29 C30 1.453(6) . ?
Ru1 O3 2.032(2) . ?
Ru1 O3 2.032(2) 4_656 ?
Ru1 O1 2.032(2) 4_656 ?
Ru1 O1 2.032(2) . ?
Ru1 O2 2.036(2) 4_656 ?
Ru1 O2 2.036(2) . ?
O1 C1 1.274(4) . ?
O2 C2 1.281(4) . ?
O3 C3 1.279(4) . ?
O4 C1 1.211(4) . ?
O4 K 2.883(3) . ?
O5 C2 1.211(4) . ?
O5 K 2.825(3) 6_557 ?
O6 C3 1.217(4) . ?
O6 K 2.922(3) 6_657 ?
C1 C1 1.575(7) 4_656 ?
C2 C3 1.551(4) 4_656 ?
C3 C2 1.551(4) 4_656 ?
C47 N41 1.134(10) . ?
C47 C46 1.220(9) 4_656 ?
C47 C42 1.416(10) . ?
N41 K 2.979(7) 6_557 ?
C41 C42 1.4046 . ?
C41 C46 1.3736 . ?
C42 C43 1.3900 . ?
C42 C41 1.4046 4_656 ?
C43 C44 1.3900 . ?
C44 C45 1.3900 . ?
C45 C46 1.3900 . ?
K O5 2.825(3) 6_667 ?
K O5 2.825(3) 7_665 ?
K O4 2.883(3) 4_656 ?
K O6 2.922(3) 7_765 ?
K O6 2.922(3) 6_567 ?
K N41 2.979(7) 6_667 ?
K N41 2.979(7) 7_665 ?

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
_geom_angle_publ_flag
C11 S11 C13 95.50(15) . . ?
C11 S12 C14 95.54(15) . . ?
C12 S13 C15 95.99(15) . . ?
C12 S14 C16 95.69(15) . . ?
C13 S15 C17 103.78(19) . . ?
C14 S16 C18 97.70(19) . . ?
C15 S17 C19 102.06(18) . . ?
C16 S18 C20 100.26(19) . . ?
C12 C11 S11 121.5(2) . . ?
C12 C11 S12 123.0(2) . . ?
S11 C11 S12 115.49(17) . . ?
C11 C12 S13 120.6(2) . . ?
C11 C12 S14 124.2(2) . . ?
S13 C12 S14 115.21(17) . . ?
C14 C13 S15 129.1(3) . . ?
C14 C13 S11 116.9(2) . . ?
S15 C13 S11 114.02(18) . . ?
C13 C14 S12 116.6(2) . . ?
C13 C14 S16 124.7(2) . . ?
S12 C14 S16 118.61(18) . . ?
C16 C15 S13 116.3(2) . . ?
C16 C15 S17 128.7(2) . . ?
S13 C15 S17 115.00(18) . . ?
C15 C16 S14 116.7(2) . . ?
C15 C16 S18 128.5(3) . . ?
S14 C16 S18 114.75(19) . . ?
C18 C17 S15 117.4(3) . . ?
C17 C18 S16 113.9(4) . . ?
C20 C19 S17 115.3(3) . . ?
C19 C20 S18 116.6(3) . . ?
C21 S21 C23 94.82(15) . . ?
C21 S22 C24 94.84(15) . . ?
C25 S23 C22 94.26(15) . . ?
C22 S24 C26 94.42(15) . . ?
C23 S25 C27 100.42(17) . . ?
C24 S26 C28 100.12(16) . . ?
C25 S27 C29 105.42(18) . . ?
C26 S28 C30 96.79(19) . . ?
C22 C21 S21 121.4(3) . . ?
C22 C21 S22 124.1(3) . . ?
S21 C21 S22 114.53(17) . . ?
C21 C22 S24 124.2(3) . . ?
C21 C22 S23 121.2(3) . . ?
S24 C22 S23 114.39(17) . . ?
C24 C23 S25 128.4(2) . . ?
C24 C23 S21 117.8(2) . . ?
S25 C23 S21 113.72(19) . . ?
C23 C24 S26 129.2(2) . . ?
C23 C24 S22 116.7(2) . . ?
S26 C24 S22 114.11(18) . . ?
C26 C25 S27 127.1(3) . . ?
C26 C25 S23 117.7(2) . . ?
S27 C25 S23 115.06(18) . . ?
C25 C26 S28 124.2(2) . . ?
C25 C26 S24 117.6(2) . . ?
S28 C26 S24 117.90(19) . . ?
C28 C27 S25 114.0(3) . . ?
C27 C28 S26 115.0(3) . . ?
C30 C29 S27 117.1(3) . . ?
C29 C30 S28 115.7(3) . . ?
O3 Ru1 O3 175.15(13) . 4_656 ?
O3 Ru1 O1 89.29(10) . 4_656 ?
O3 Ru1 O1 94.40(9) 4_656 4_656 ?
O3 Ru1 O1 94.40(9) . . ?
O3 Ru1 O1 89.29(10) 4_656 . ?
O1 Ru1 O1 81.01(13) 4_656 . ?
O3 Ru1 O2 81.75(9) . 4_656 ?
O3 Ru1 O2 94.64(9) 4_656 4_656 ?
O1 Ru1 O2 97.29(9) 4_656 4_656 ?
O1 Ru1 O2 175.84(9) . 4_656 ?
O3 Ru1 O2 94.64(9) . . ?
O3 Ru1 O2 81.75(9) 4_656 . ?
O1 Ru1 O2 175.84(9) 4_656 . ?
O1 Ru1 O2 97.29(9) . . ?
O2 Ru1 O2 84.65(13) 4_656 . ?
C1 O1 Ru1 114.7(2) . . ?
C2 O2 Ru1 113.13(19) . . ?
C3 O3 Ru1 113.31(19) . . ?
C1 O4 K 120.9(2) . . ?
C2 O5 K 124.2(2) . 6_557 ?
C3 O6 K 120.5(2) . 6_657 ?
O4 C1 O1 125.2(3) . . ?
O4 C1 C1 120.1(2) . 4_656 ?
O1 C1 C1 114.70(18) . 4_656 ?
O5 C2 O2 125.1(3) . . ?
O5 C2 C3 119.3(3) . 4_656 ?
O2 C2 C3 115.6(3) . 4_656 ?
O6 C3 O3 125.0(3) . . ?
O6 C3 C2 119.1(3) . 4_656 ?
O3 C3 C2 115.9(3) . 4_656 ?
N41 C47 C46 173.1(10) . 4_656 ?
N41 C47 C42 178.4(9) . . ?
C47 N41 K 121.5(6) . 6_557 ?
C42 C41 C46 120.1 . . ?
C43 C42 C41 119.5 . . ?
C43 C42 C47 122.9(5) . . ?
C41 C42 C47 117.6(5) . . ?
C43 C42 C41 119.5 . 4_656 ?
C47 C42 C41 117.6(5) . 4_656 ?
C42 C43 C44 120.0 . . ?
C45 C44 C43 120.0 . . ?
C44 C45 C46 120.0 . . ?
C45 C46 C41 120.3 . . ?
O5 K O5 150.52(13) 6_667 7_665 ?
O5 K O4 126.18(10) 6_667 . ?
O5 K O4 81.66(9) 7_665 . ?
O5 K O4 81.66(9) 6_667 4_656 ?
O5 K O4 126.18(10) 7_665 4_656 ?
O4 K O4 57.88(11) . 4_656 ?
O5 K O6 56.83(7) 6_667 7_765 ?
O5 K O6 98.90(9) 7_665 7_765 ?
O4 K O6 131.01(9) . 7_765 ?
O4 K O6 133.90(9) 4_656 7_765 ?
O5 K O6 98.90(9) 6_667 6_567 ?
O5 K O6 56.83(7) 7_665 6_567 ?
O4 K O6 133.90(9) . 6_567 ?
O4 K O6 131.01(9) 4_656 6_567 ?
O6 K O6 79.09(13) 7_765 6_567 ?
O5 K N41 69.68(16) 6_667 6_667 ?
O5 K N41 124.84(15) 7_665 6_667 ?
O4 K N41 64.36(17) . 6_667 ?
O4 K N41 70.28(17) 4_656 6_667 ?
O6 K N41 76.60(17) 7_765 6_667 ?
O6 K N41 155.56(17) 6_567 6_667 ?
O5 K N41 124.84(15) 6_667 7_665 ?
O5 K N41 69.68(17) 7_665 7_665 ?
O4 K N41 70.28(17) . 7_665 ?
O4 K N41 64.36(17) 4_656 7_665 ?
O6 K N41 155.56(17) 7_765 7_665 ?
O6 K N41 76.60(17) 6_567 7_665 ?
N41 K N41 127.8(3) 6_667 7_665 ?
_database_code_depnum_ccdc_archive 'CCDC 937886'