#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:41:47 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178663 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/74/4077438.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_4077438
loop_
_publ_author_name
'Lee, Kwangyeol'
'Choi, Zel-Ho'
'Cho, Youn-Jaung'
'Song, Hyunjoon'
'Park, Joon T.'
_publ_section_title
;
 Reversible Interconversion between μ,η2:η2- and μ3,η2:η2:η2-C60on
 a Carbido Pentaosmium Cluster Framework
;
_journal_issue                   26
_journal_name_full               Organometallics
_journal_page_first              5564
_journal_paper_doi               10.1021/om010695s
_journal_volume                  20
_journal_year                    2001
_chemical_formula_sum            'C99 H22 N O10 P Ru5 S4'
_chemical_formula_weight         2049.74
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 104.184(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.875(3)
_cell_length_b                   13.7791(19)
_cell_length_c                   28.923(4)
_cell_measurement_temperature    293(2)
_cell_volume                     7293.0(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      233(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            54150
_diffrn_reflns_theta_full        25.55
_diffrn_reflns_theta_max         25.55
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    1.220
_exptl_crystal_density_diffrn    1.867
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4008
_exptl_crystal_size_max          0.76
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.18
_refine_diff_density_max         4.160
_refine_diff_density_min         -1.426
_refine_diff_density_rms         0.202
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1033
_refine_ls_number_reflns         13632
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0579
_refine_ls_shift/su_max          0.079
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2109
_refine_ls_wR_factor_ref         0.2350
_reflns_number_gt                10650
_reflns_number_total             13632
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om010695s.cif
_cod_data_source_block           choi_(compound_5')
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        7292.7(17)
_cod_database_code               4077438
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_calc_flag
_atom_site_refinement_flags
Ru1 Ru 0.36959(3) 0.50072(4) 0.402868(19) 0.02132(17) Uani 1 d .
Ru2 Ru 0.22131(3) 0.55199(4) 0.39143(2) 0.02347(18) Uani 1 d .
Ru3 Ru 0.26234(4) 0.41526(4) 0.32838(2) 0.02674(18) Uani 1 d .
Ru4 Ru 0.33219(4) 0.30062(4) 0.40715(2) 0.02749(19) Uani 1 d .
Ru5 Ru 0.29402(3) 0.43783(4) 0.471819(19) 0.02175(17) Uani 1 d .
C100 C 0.2719(4) 0.4218(5) 0.4000(2) 0.0230(15) Uani 1 d .
C1A C 0.4164(4) 0.5695(6) 0.4588(3) 0.0311(17) Uani 1 d .
O1A O 0.4463(3) 0.6143(5) 0.4905(2) 0.0480(16) Uani 1 d .
C1B C 0.4581(4) 0.4364(6) 0.4008(3) 0.0305(17) Uani 1 d .
O1B O 0.5129(3) 0.4039(5) 0.3989(2) 0.0485(16) Uani 1 d .
C2A C 0.1196(5) 0.5267(8) 0.3716(3) 0.045(2) Uani 1 d .
O2A O 0.0589(4) 0.5099(7) 0.3572(3) 0.074(2) Uani 1 d .
C2B C 0.2055(5) 0.6544(6) 0.4317(3) 0.040(2) Uani 1 d .
O2B O 0.1941(5) 0.7163(5) 0.4549(3) 0.065(2) Uani 1 d .
C3A C 0.2977(6) 0.3315(6) 0.2863(3) 0.049(2) Uani 1 d .
O3A O 0.3193(5) 0.2824(5) 0.2617(3) 0.074(3) Uani 1 d .
C3B C 0.1649(6) 0.3728(8) 0.3030(3) 0.053(3) Uani 1 d .
O3B O 0.1070(5) 0.3508(8) 0.2870(3) 0.094(3) Uani 1 d .
C4A C 0.2654(5) 0.1989(6) 0.3951(4) 0.044(2) Uani 1 d .
O4A O 0.2234(4) 0.1372(6) 0.3865(4) 0.079(3) Uani 1 d .
C4B C 0.3908(5) 0.2408(6) 0.3694(3) 0.0382(19) Uani 1 d .
O4B O 0.4268(4) 0.2035(5) 0.3495(3) 0.0551(18) Uani 1 d .
C5A C 0.2920(5) 0.5481(6) 0.5108(3) 0.0304(17) Uani 1 d .
O5A O 0.2950(4) 0.6100(4) 0.5365(2) 0.0480(16) Uani 1 d .
C5B C 0.3710(4) 0.3902(6) 0.5209(3) 0.0321(17) Uani 1 d .
O5B O 0.4193(3) 0.3683(5) 0.5521(2) 0.0495(16) Uani 1 d .
P P 0.20742(10) 0.36049(14) 0.50466(6) 0.0237(4) Uani 1 d .
C101 C 0.1487(3) 0.4385(3) 0.53043(18) 0.0280(16) Uani 1 d G
C102 C 0.1236(3) 0.5244(4) 0.50682(17) 0.0370(19) Uani 1 d G
H102 H 0.1395 0.5429 0.4802 0.044 Uiso 1 calc R
C103 C 0.0746(3) 0.5826(3) 0.5231(2) 0.044(2) Uani 1 d G
H103 H 0.0577 0.6400 0.5073 0.053 Uiso 1 calc R
C104 C 0.0507(3) 0.5549(4) 0.5629(2) 0.046(2) Uani 1 d G
H104 H 0.0179 0.5938 0.5738 0.055 Uiso 1 calc R
C105 C 0.0758(3) 0.4691(4) 0.58655(17) 0.045(2) Uani 1 d G
H105 H 0.0599 0.4505 0.6132 0.055 Uiso 1 calc R
C106 C 0.1248(3) 0.4109(3) 0.57029(18) 0.0364(19) Uani 1 d G
H106 H 0.1416 0.3534 0.5861 0.044 Uiso 1 calc R
C201 C 0.2524(3) 0.2792(3) 0.55301(14) 0.0256(15) Uani 1 d G
C202 C 0.2582(3) 0.1802(3) 0.54527(14) 0.0338(18) Uani 1 d G
H202 H 0.2369 0.1538 0.5155 0.041 Uiso 1 calc R
C203 C 0.2960(3) 0.1209(3) 0.58195(19) 0.045(2) Uani 1 d G
H203 H 0.3000 0.0547 0.5768 0.053 Uiso 1 calc R
C204 C 0.3280(3) 0.1605(4) 0.62637(17) 0.045(2) Uani 1 d G
H204 H 0.3533 0.1208 0.6509 0.054 Uiso 1 calc R
C205 C 0.3221(3) 0.2594(4) 0.63412(14) 0.046(2) Uani 1 d G
H205 H 0.3435 0.2859 0.6638 0.055 Uiso 1 calc R
C206 C 0.2843(3) 0.3187(3) 0.59744(17) 0.0371(19) Uani 1 d G
H206 H 0.2804 0.3849 0.6026 0.045 Uiso 1 calc R
C301 C 0.1367(2) 0.2856(4) 0.46595(15) 0.0286(16) Uani 1 d G
C302 C 0.1213(3) 0.2933(4) 0.41657(16) 0.0320(17) Uani 1 d G
H302 H 0.1501 0.3324 0.4024 0.038 Uiso 1 calc R
C303 C 0.0629(3) 0.2424(4) 0.38840(14) 0.042(2) Uani 1 d G
H303 H 0.0526 0.2475 0.3554 0.051 Uiso 1 calc R
C304 C 0.0198(3) 0.1839(4) 0.4096(2) 0.051(2) Uani 1 d G
H304 H -0.0193 0.1498 0.3908 0.061 Uiso 1 calc R
C305 C 0.0352(3) 0.1762(5) 0.4590(2) 0.055(3) Uani 1 d G
H305 H 0.0064 0.1370 0.4732 0.066 Uiso 1 calc R
C306 C 0.0937(3) 0.2271(5) 0.48717(14) 0.047(2) Uani 1 d G
H306 H 0.1040 0.2219 0.5202 0.056 Uiso 1 calc R
C C 0.3929(5) 0.2326(6) 0.4643(3) 0.040(2) Uani 1 d .
N N 0.4246(5) 0.1848(5) 0.4936(3) 0.0438(18) Uani 1 d .
C401 C 0.4244(3) 0.0216(3) 0.5256(2) 0.041(2) Uani 1 d G
C402 C 0.4561(3) -0.0492(4) 0.5584(2) 0.050(2) Uani 1 d G
H402 H 0.4974 -0.0346 0.5824 0.059 Uiso 1 calc R
C403 C 0.4262(4) -0.1418(4) 0.5553(2) 0.061(3) Uani 1 d G
H403 H 0.4474 -0.1892 0.5773 0.073 Uiso 1 calc R
C404 C 0.3645(4) -0.1637(4) 0.5194(3) 0.060(3) Uani 1 d G
H404 H 0.3444 -0.2256 0.5173 0.072 Uiso 1 calc R
C405 C 0.3328(3) -0.0929(5) 0.4866(2) 0.066(3) Uani 1 d G
H405 H 0.2915 -0.1075 0.4625 0.079 Uiso 1 calc R
C406 C 0.3627(3) -0.0003(4) 0.48966(19) 0.053(3) Uani 1 d G
H406 H 0.3415 0.0471 0.4677 0.063 Uiso 1 calc R
C407 C 0.4578(6) 0.1203(6) 0.5317(3) 0.047(2) Uani 1 d .
H40A H 0.4528 0.1474 0.5616 0.056 Uiso 1 calc R
H40B H 0.5095 0.1149 0.5332 0.056 Uiso 1 calc R
C1 C 0.3708(4) 0.5766(5) 0.3330(3) 0.0266(16) Uani 1 d .
C2 C 0.3508(4) 0.6451(5) 0.3648(2) 0.0258(16) Uani 1 d .
C3 C 0.2745(5) 0.6703(5) 0.3594(2) 0.0281(16) Uani 1 d .
C4 C 0.2179(4) 0.6252(6) 0.3228(3) 0.0291(17) Uani 1 d .
C5 C 0.2385(4) 0.5556(5) 0.2899(3) 0.0282(17) Uani 1 d .
C6 C 0.3129(4) 0.5328(5) 0.2948(3) 0.0281(16) Uani 1 d .
C7 C 0.3421(5) 0.5301(6) 0.2521(3) 0.036(2) Uani 1 d .
C8 C 0.4132(5) 0.5695(6) 0.2633(3) 0.042(2) Uani 1 d .
C9 C 0.4329(4) 0.5983(7) 0.3113(3) 0.041(2) Uani 1 d .
C10 C 0.4729(4) 0.6849(8) 0.3257(4) 0.049(3) Uani 1 d .
C11 C 0.4538(5) 0.7514(7) 0.3575(3) 0.048(2) Uani 1 d .
C12 C 0.3939(5) 0.7336(6) 0.3747(3) 0.039(2) Uani 1 d .
C13 C 0.3444(6) 0.8103(6) 0.3775(3) 0.045(2) Uani 1 d .
C14 C 0.2729(6) 0.7754(6) 0.3679(3) 0.041(2) Uani 1 d .
C15 C 0.2153(7) 0.8308(7) 0.3432(4) 0.056(3) Uani 1 d .
C16 C 0.1580(5) 0.7882(7) 0.3054(4) 0.056(3) Uani 1 d .
C17 C 0.1600(4) 0.6902(7) 0.2945(3) 0.040(2) Uani 1 d .
C18 C 0.1438(4) 0.6586(7) 0.2463(3) 0.046(2) Uani 1 d .
C19 C 0.1920(5) 0.5772(7) 0.2419(3) 0.044(2) Uani 1 d .
C20 C 0.2175(6) 0.5699(7) 0.2017(3) 0.049(3) Uani 1 d .
C21 C 0.2960(7) 0.5445(6) 0.2074(3) 0.053(3) Uani 1 d .
C22 C 0.3214(7) 0.6010(7) 0.1715(3) 0.056(3) Uani 1 d .
C23 C 0.3921(6) 0.6367(7) 0.1820(3) 0.050(3) Uani 1 d .
C24 C 0.4399(6) 0.6227(7) 0.2279(4) 0.060(3) Uani 1 d .
C25 C 0.4827(5) 0.7069(8) 0.2425(4) 0.054(3) Uani 1 d .
C26 C 0.4988(5) 0.7372(9) 0.2891(4) 0.058(3) Uani 1 d .
C27 C 0.4949(5) 0.8367(9) 0.2996(4) 0.057(3) Uani 1 d .
C28 C 0.4687(6) 0.8453(9) 0.3417(4) 0.060(3) Uani 1 d .
C29 C 0.4235(7) 0.9199(8) 0.3451(3) 0.061(3) Uani 1 d .
C30 C 0.3584(7) 0.9063(7) 0.3642(3) 0.057(3) Uani 1 d .
C31 C 0.3010(8) 0.9644(7) 0.3393(4) 0.060(3) Uani 1 d .
C32 C 0.2298(8) 0.9293(7) 0.3275(4) 0.061(3) Uani 1 d .
C33 C 0.1806(7) 0.9442(8) 0.2819(5) 0.064(3) Uani 1 d .
C34 C 0.1374(6) 0.8568(10) 0.2664(5) 0.072(4) Uani 1 d .
C35 C 0.1198(5) 0.8277(8) 0.2204(4) 0.055(3) Uani 1 d .
C36 C 0.1223(5) 0.7280(9) 0.2089(4) 0.061(3) Uani 1 d .
C37 C 0.1518(6) 0.7149(10) 0.1670(4) 0.066(3) Uani 1 d .
C38 C 0.1967(6) 0.6405(8) 0.1635(3) 0.056(3) Uani 1 d .
C39 C 0.2631(7) 0.6566(8) 0.1446(3) 0.057(3) Uani 1 d .
C40 C 0.2731(6) 0.7508(8) 0.1288(3) 0.051(3) Uani 1 d .
C41 C 0.3490(6) 0.7876(7) 0.1414(3) 0.045(2) Uani 1 d .
C42 C 0.4065(6) 0.7323(7) 0.1666(3) 0.050(3) Uani 1 d .
C43 C 0.4613(5) 0.7753(8) 0.2029(4) 0.052(3) Uani 1 d .
C44 C 0.4582(5) 0.8734(6) 0.2136(3) 0.041(2) Uani 1 d .
C45 C 0.4755(5) 0.9051(9) 0.2623(4) 0.059(3) Uani 1 d .
C46 C 0.4276(6) 0.9852(7) 0.2667(3) 0.055(3) Uani 1 d .
C47 C 0.3996(9) 0.9923(7) 0.3071(4) 0.074(4) Uani 1 d .
C48 C 0.3255(8) 1.0197(6) 0.3029(4) 0.057(3) Uani 1 d .
C49 C 0.2791(7) 1.0341(7) 0.2585(4) 0.058(3) Uani 1 d .
C50 C 0.2065(7) 0.9975(7) 0.2468(4) 0.064(3) Uani 1 d .
C51 C 0.1863(6) 0.9624(8) 0.1963(4) 0.059(3) Uani 1 d .
C52 C 0.1459(5) 0.8807(9) 0.1847(4) 0.059(3) Uani 1 d .
C53 C 0.1647(6) 0.8130(10) 0.1520(4) 0.068(4) Uani 1 d .
C54 C 0.2248(6) 0.8277(9) 0.1330(3) 0.057(3) Uani 1 d .
C55 C 0.2684(5) 0.9147(7) 0.1467(3) 0.047(2) Uani 1 d .
C56 C 0.3443(5) 0.8889(6) 0.1514(3) 0.039(2) Uani 1 d .
C57 C 0.3984(5) 0.9305(7) 0.1865(3) 0.043(2) Uani 1 d .
C58 C 0.3790(7) 1.0005(6) 0.2198(4) 0.052(3) Uani 1 d .
C59 C 0.3057(6) 1.0242(6) 0.2147(4) 0.049(3) Uani 1 d .
C60 C 0.2490(6) 0.9800(7) 0.1774(4) 0.051(3) Uani 1 d .
CA C 0.1433(15) -0.0574(16) 0.4847(9) 0.143(8) Uani 1 d .
SA S -0.1549(4) 0.0948(9) 0.4686(3) 0.212(4) Uani 1 d .
SAA S 0.1358(7) -0.0287(8) 0.4329(4) 0.262(6) Uani 1 d .
CB C 0.024(6) 0.058(2) 0.279(4) 0.97(13) Uani 1 d .
SB S 0.0023(5) -0.0133(7) 0.3111(4) 0.204(4) Uani 1 d .
SBB S 0.0416(5) 0.1366(7) 0.2443(5) 0.239(5) Uani 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
C1A Ru1 C1B 91.8(3) .
C1A Ru1 C100 120.5(3) .
C1B Ru1 C100 121.3(3) .
C1A Ru1 C2 87.7(3) .
C1B Ru1 C2 115.3(3) .
C100 Ru1 C2 113.6(3) .
C1A Ru1 C1 115.1(3) .
C1B Ru1 C1 89.2(3) .
C100 Ru1 C1 113.4(3) .
C2 Ru1 C1 36.8(3) .
C1A Ru1 Ru2 102.4(2) .
C1B Ru1 Ru2 164.5(2) .
C100 Ru1 Ru2 45.46(19) .
C2 Ru1 Ru2 72.0(2) .
C1 Ru1 Ru2 90.37(18) .
C1A Ru1 Ru3 162.8(2) .
C1B Ru1 Ru3 104.6(2) .
C100 Ru1 Ru3 45.88(18) .
C2 Ru1 Ru3 89.89(18) .
C1 Ru1 Ru3 71.13(19) .
Ru2 Ru1 Ru3 60.74(2) .
C1A Ru1 Ru5 76.3(2) .
C1B Ru1 Ru5 118.3(2) .
C100 Ru1 Ru5 45.19(18) .
C2 Ru1 Ru5 124.2(2) .
C1 Ru1 Ru5 150.82(18) .
Ru2 Ru1 Ru5 60.52(2) .
Ru3 Ru1 Ru5 91.08(3) .
C1A Ru1 Ru4 120.9(2) .
C1B Ru1 Ru4 77.3(2) .
C100 Ru1 Ru4 44.45(19) .
C2 Ru1 Ru4 149.34(18) .
C1 Ru1 Ru4 122.5(2) .
Ru2 Ru1 Ru4 89.90(2) .
Ru3 Ru1 Ru4 59.50(2) .
Ru5 Ru1 Ru4 60.38(2) .
C2A Ru2 C2B 91.3(4) .
C2A Ru2 C100 106.7(4) .
C2B Ru2 C100 136.6(3) .
C2A Ru2 C4 90.4(3) .
C2B Ru2 C4 103.7(3) .
C100 Ru2 C4 115.1(3) .
C2A Ru2 C3 122.3(3) .
C2B Ru2 C3 82.3(3) .
C100 Ru2 C3 116.9(3) .
C4 Ru2 C3 38.0(3) .
C2A Ru2 Ru1 152.8(3) .
C2B Ru2 Ru1 114.5(3) .
C100 Ru2 Ru1 48.57(19) .
C4 Ru2 Ru1 91.69(18) .
C3 Ru2 Ru1 72.4(2) .
C2A Ru2 Ru3 95.6(3) .
C2B Ru2 Ru3 171.5(3) .
C100 Ru2 Ru3 45.41(19) .
C4 Ru2 Ru3 71.4(2) .
C3 Ru2 Ru3 89.81(18) .
Ru1 Ru2 Ru3 59.63(2) .
C2A Ru2 Ru5 113.1(3) .
C2B Ru2 Ru5 91.5(3) .
C100 Ru2 Ru5 45.13(19) .
C4 Ru2 Ru5 151.82(18) .
C3 Ru2 Ru5 124.3(2) .
Ru1 Ru2 Ru5 60.25(2) .
Ru3 Ru2 Ru5 90.29(2) .
C3B Ru3 C3A 91.4(5) .
C3B Ru3 C100 104.1(3) .
C3A Ru3 C100 135.7(3) .
C3B Ru3 C6 122.4(4) .
C3A Ru3 C6 84.7(3) .
C100 Ru3 C6 118.2(3) .
C3B Ru3 C5 90.9(4) .
C3A Ru3 C5 105.5(3) .
C100 Ru3 C5 115.3(3) .
C6 Ru3 C5 37.1(3) .
C3B Ru3 Ru4 110.9(3) .
C3A Ru3 Ru4 90.5(3) .
C100 Ru3 Ru4 45.2(2) .
C6 Ru3 Ru4 126.6(2) .
C5 Ru3 Ru4 152.81(19) .
C3B Ru3 Ru1 150.3(3) .
C3A Ru3 Ru1 116.1(3) .
C100 Ru3 Ru1 48.54(19) .
C6 Ru3 Ru1 74.0(2) .
C5 Ru3 Ru1 92.20(19) .
Ru4 Ru3 Ru1 60.78(2) .
C3B Ru3 Ru2 93.5(3) .
C3A Ru3 Ru2 174.5(3) .
C100 Ru3 Ru2 45.0(2) .
C6 Ru3 Ru2 90.62(18) .
C5 Ru3 Ru2 72.1(2) .
Ru4 Ru3 Ru2 90.00(2) .
Ru1 Ru3 Ru2 59.63(2) .
C4A Ru4 C4B 91.6(4) .
C4A Ru4 C 91.5(4) .
C4B Ru4 C 88.6(4) .
C4A Ru4 C100 105.5(3) .
C4B Ru4 C100 133.7(3) .
C Ru4 C100 132.3(3) .
C4A Ru4 Ru3 96.3(3) .
C4B Ru4 Ru3 90.1(3) .
C Ru4 Ru3 172.1(3) .
C100 Ru4 Ru3 46.18(19) .
C4A Ru4 Ru1 152.0(3) .
C4B Ru4 Ru1 101.9(2) .
C Ru4 Ru1 113.0(3) .
C100 Ru4 Ru1 47.99(19) .
Ru3 Ru4 Ru1 59.72(2) .
C4A Ru4 Ru5 110.6(3) .
C4B Ru4 Ru5 157.5(3) .
C Ru4 Ru5 87.4(2) .
C100 Ru4 Ru5 44.94(19) .
Ru3 Ru4 Ru5 90.87(3) .
Ru1 Ru4 Ru5 59.80(2) .
C5B Ru5 C5A 87.4(4) .
C5B Ru5 C100 131.4(3) .
C5A Ru5 C100 131.8(3) .
C5B Ru5 P 91.2(2) .
C5A Ru5 P 90.3(2) .
C100 Ru5 P 112.2(2) .
C5B Ru5 Ru1 102.0(2) .
C5A Ru5 Ru1 105.0(2) .
C100 Ru5 Ru1 47.96(19) .
P Ru5 Ru1 160.07(5) .
C5B Ru5 Ru2 158.6(2) .
C5A Ru5 Ru2 88.1(2) .
C100 Ru5 Ru2 44.8(2) .
P Ru5 Ru2 109.66(5) .
Ru1 Ru5 Ru2 59.23(2) .
C5B Ru5 Ru4 89.5(2) .
C5A Ru5 Ru4 163.4(2) .
C100 Ru5 Ru4 44.2(2) .
P Ru5 Ru4 106.04(5) .
Ru1 Ru5 Ru4 59.81(2) .
Ru2 Ru5 Ru4 88.83(2) .
Ru4 C100 Ru2 173.4(4) .
Ru4 C100 Ru5 90.9(3) .
Ru2 C100 Ru5 90.0(3) .
Ru4 C100 Ru3 88.6(3) .
Ru2 C100 Ru3 89.6(3) .
Ru5 C100 Ru3 172.4(4) .
Ru4 C100 Ru1 87.6(3) .
Ru2 C100 Ru1 86.0(3) .
Ru5 C100 Ru1 86.8(3) .
Ru3 C100 Ru1 85.6(2) .
O1A C1A Ru1 175.6(7) .
O1B C1B Ru1 175.3(7) .
O2A C2A Ru2 176.2(9) .
O2B C2B Ru2 178.0(9) .
O3A C3A Ru3 179.4(10) .
O3B C3B Ru3 177.4(10) .
O4A C4A Ru4 178.1(10) .
O4B C4B Ru4 176.3(9) .
O5A C5A Ru5 174.6(7) .
O5B C5B Ru5 174.8(8) .
C101 P C201 105.2(2) .
C101 P C301 99.0(3) .
C201 P C301 104.7(2) .
C101 P Ru5 116.82(18) .
C201 P Ru5 110.49(19) .
C301 P Ru5 118.99(18) .
C102 C101 C106 120.0 .
C102 C101 P 117.9(3) .
C106 C101 P 121.9(3) .
C101 C102 C103 120.0 .
C104 C103 C102 120.0 .
C105 C104 C103 120.0 .
C104 C105 C106 120.0 .
C105 C106 C101 120.0 .
C202 C201 C206 120.0 .
C202 C201 P 121.2(3) .
C206 C201 P 118.7(3) .
C201 C202 C203 120.0 .
C204 C203 C202 120.0 .
C203 C204 C205 120.0 .
C204 C205 C206 120.0 .
C205 C206 C201 120.0 .
C302 C301 C306 120.0 .
C302 C301 P 121.5(3) .
C306 C301 P 118.3(3) .
C301 C302 C303 120.0 .
C302 C303 C304 120.0 .
C305 C304 C303 120.0 .
C304 C305 C306 120.0 .
C305 C306 C301 120.0 .
N C Ru4 172.1(8) .
C N C407 173.9(10) .
C402 C401 C406 120.0 .
C402 C401 C407 117.4(5) .
C406 C401 C407 122.5(5) .
C401 C402 C403 120.0 .
C402 C403 C404 120.0 .
C405 C404 C403 120.0 .
C404 C405 C406 120.0 .
C405 C406 C401 120.0 .
N C407 C401 112.5(7) .
C2 C1 C6 119.1(6) .
C2 C1 C9 119.8(7) .
C6 C1 C9 106.4(7) .
C2 C1 Ru1 70.8(4) .
C6 C1 Ru1 107.9(5) .
C9 C1 Ru1 130.2(5) .
C1 C2 C3 119.9(6) .
C1 C2 C12 117.1(7) .
C3 C2 C12 108.2(7) .
C1 C2 Ru1 72.4(4) .
C3 C2 Ru1 107.2(5) .
C12 C2 Ru1 129.0(5) .
C4 C3 C2 120.8(6) .
C4 C3 C14 120.2(7) .
C2 C3 C14 106.2(7) .
C4 C3 Ru2 70.3(4) .
C2 C3 Ru2 108.4(5) .
C14 C3 Ru2 128.3(5) .
C3 C4 C5 119.2(6) .
C3 C4 C17 117.0(7) .
C5 C4 C17 108.1(7) .
C3 C4 Ru2 71.7(4) .
C5 C4 Ru2 109.2(5) .
C17 C4 Ru2 128.4(5) .
C6 C5 C4 119.7(7) .
C6 C5 C19 119.0(7) .
C4 C5 C19 106.7(7) .
C6 C5 Ru3 71.4(4) .
C4 C5 Ru3 107.3(5) .
C19 C5 Ru3 130.2(6) .
C5 C6 C7 119.2(7) .
C5 C6 C1 121.3(6) .
C7 C6 C1 106.1(7) .
C5 C6 Ru3 71.5(4) .
C7 C6 Ru3 129.7(5) .
C1 C6 Ru3 106.9(5) .
C21 C7 C8 120.4(8) .
C21 C7 C6 120.1(8) .
C8 C7 C6 109.0(7) .
C9 C8 C7 110.2(7) .
C9 C8 C24 120.2(10) .
C7 C8 C24 120.6(9) .
C8 C9 C10 121.4(8) .
C8 C9 C1 108.3(8) .
C10 C9 C1 117.6(9) .
C11 C10 C9 122.5(8) .
C11 C10 C26 109.7(10) .
C9 C10 C26 116.8(10) .
C12 C11 C10 119.3(8) .
C12 C11 C28 121.8(11) .
C10 C11 C28 106.2(9) .
C11 C12 C13 120.1(8) .
C11 C12 C2 123.6(8) .
C13 C12 C2 106.9(8) .
C14 C13 C30 120.2(10) .
C14 C13 C12 110.4(7) .
C30 C13 C12 120.4(9) .
C15 C14 C13 121.0(9) .
C15 C14 C3 120.4(9) .
C13 C14 C3 108.3(8) .
C14 C15 C16 120.9(9) .
C14 C15 C32 119.1(11) .
C16 C15 C32 107.2(10) .
C17 C16 C34 118.4(12) .
C17 C16 C15 120.2(8) .
C34 C16 C15 109.3(10) .
C16 C17 C18 120.5(8) .
C16 C17 C4 121.1(9) .
C18 C17 C4 107.9(8) .
C17 C18 C36 119.4(10) .
C17 C18 C19 109.3(7) .
C36 C18 C19 120.9(9) .
C20 C19 C18 119.0(9) .
C20 C19 C5 122.1(9) .
C18 C19 C5 108.0(8) .
C19 C20 C38 120.8(11) .
C19 C20 C21 118.2(8) .
C38 C20 C21 108.5(9) .
C7 C21 C22 119.8(10) .
C7 C21 C20 121.1(8) .
C22 C21 C20 106.5(9) .
C23 C22 C39 120.6(9) .
C23 C22 C21 119.7(10) .
C39 C22 C21 109.5(10) .
C22 C23 C24 120.9(8) .
C22 C23 C42 120.2(10) .
C24 C23 C42 106.7(10) .
C25 C24 C23 110.6(9) .
C25 C24 C8 118.4(10) .
C23 C24 C8 118.5(10) .
C26 C25 C24 121.0(9) .
C26 C25 C43 121.7(11) .
C24 C25 C43 105.5(10) .
C25 C26 C27 119.8(9) .
C25 C26 C10 121.9(10) .
C27 C26 C10 106.2(11) .
C26 C27 C45 120.1(11) .
C26 C27 C28 108.1(9) .
C45 C27 C28 121.2(12) .
C29 C28 C11 119.3(10) .
C29 C28 C27 118.7(10) .
C11 C28 C27 109.7(11) .
C28 C29 C47 123.0(11) .
C28 C29 C30 121.7(9) .
C47 C29 C30 103.6(12) .
C31 C30 C13 120.0(11) .
C31 C30 C29 110.2(9) .
C13 C30 C29 116.6(11) .
C32 C31 C30 120.5(9) .
C32 C31 C48 117.5(11) .
C30 C31 C48 109.1(11) .
C31 C32 C33 123.1(10) .
C31 C32 C15 119.0(11) .
C33 C32 C15 106.8(11) .
C32 C33 C50 118.1(12) .
C32 C33 C34 110.5(9) .
C50 C33 C34 117.9(12) .
C35 C34 C16 121.8(12) .
C35 C34 C33 121.9(10) .
C16 C34 C33 106.1(12) .
C34 C35 C36 120.2(9) .
C34 C35 C52 120.7(11) .
C36 C35 C52 106.6(11) .
C35 C36 C18 119.5(10) .
C35 C36 C37 110.8(10) .
C18 C36 C37 116.7(11) .
C38 C37 C53 121.9(12) .
C38 C37 C36 121.9(10) .
C53 C37 C36 104.9(12) .
C37 C38 C20 120.6(10) .
C37 C38 C39 120.7(10) .
C20 C38 C39 106.3(10) .
C40 C39 C22 122.3(10) .
C40 C39 C38 116.4(11) .
C22 C39 C38 109.2(8) .
C39 C40 C54 121.4(10) .
C39 C40 C41 115.9(10) .
C54 C40 C41 109.1(9) .
C42 C41 C56 120.8(9) .
C42 C41 C40 122.0(9) .
C56 C41 C40 106.2(9) .
C41 C42 C43 119.9(9) .
C41 C42 C23 119.1(10) .
C43 C42 C23 108.3(9) .
C44 C43 C42 120.7(9) .
C44 C43 C25 118.1(10) .
C42 C43 C25 108.8(10) .
C43 C44 C45 120.2(9) .
C43 C44 C57 118.7(9) .
C45 C44 C57 109.1(9) .
C27 C45 C44 120.1(11) .
C27 C45 C46 119.4(11) .
C44 C45 C46 108.8(9) .
C47 C46 C45 119.8(10) .
C47 C46 C58 119.1(12) .
C45 C46 C58 107.0(9) .
C46 C47 C48 120.8(11) .
C46 C47 C29 117.8(13) .
C48 C47 C29 111.0(11) .
C49 C48 C47 120.2(9) .
C49 C48 C31 120.2(12) .
C47 C48 C31 106.2(10) .
C48 C49 C50 121.7(10) .
C48 C49 C59 120.8(10) .
C50 C49 C59 105.9(11) .
C49 C50 C33 119.4(12) .
C49 C50 C51 110.2(9) .
C33 C50 C51 118.5(12) .
C52 C51 C60 120.7(11) .
C52 C51 C50 120.2(9) .
C60 C51 C50 106.4(11) .
C51 C52 C53 119.2(10) .
C51 C52 C35 120.8(11) .
C53 C52 C35 109.1(11) .
C54 C53 C52 121.6(11) .
C54 C53 C37 117.7(13) .
C52 C53 C37 108.6(11) .
C53 C54 C40 121.8(10) .
C53 C54 C55 118.5(12) .
C40 C54 C55 107.7(9) .
C60 C55 C56 120.8(9) .
C60 C55 C54 119.5(9) .
C56 C55 C54 107.7(9) .
C57 C56 C41 118.9(9) .
C57 C56 C55 120.3(9) .
C41 C56 C55 109.2(8) .
C56 C57 C44 120.9(9) .
C56 C57 C58 119.9(9) .
C44 C57 C58 106.9(9) .
C59 C58 C46 121.0(9) .
C59 C58 C57 119.0(10) .
C46 C58 C57 108.3(9) .
C58 C59 C60 120.7(9) .
C58 C59 C49 117.9(10) .
C60 C59 C49 109.4(9) .
C55 C60 C51 120.6(11) .
C55 C60 C59 119.4(9) .
C51 C60 C59 108.1(10) .
SA CA SAA 172.6(19) 3_556
SB CB SBB 176(8) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 C1A 1.897(8) .
Ru1 C1B 1.905(8) .
Ru1 C100 2.124(7) .
Ru1 C2 2.259(7) .
Ru1 C1 2.281(7) .
Ru1 Ru2 2.8263(9) .
Ru1 Ru3 2.8264(9) .
Ru1 Ru5 2.8560(8) .
Ru1 Ru4 2.8564(9) .
Ru2 C2A 1.897(9) .
Ru2 C2B 1.899(8) .
Ru2 C100 2.019(7) .
Ru2 C4 2.213(7) .
Ru2 C3 2.232(8) .
Ru2 Ru3 2.8577(9) .
Ru2 Ru5 2.8636(8) .
Ru3 C3B 1.898(10) .
Ru3 C3A 1.912(9) .
Ru3 C100 2.035(7) .
Ru3 C6 2.221(7) .
Ru3 C5 2.222(7) .
Ru3 Ru4 2.8198(9) .
Ru4 C4A 1.860(10) .
Ru4 C4B 1.921(8) .
Ru4 C 1.998(10) .
Ru4 C100 2.002(7) .
Ru4 Ru5 2.8728(8) .
Ru5 C5B 1.883(8) .
Ru5 C5A 1.898(8) .
Ru5 C100 2.029(7) .
Ru5 P 2.3389(19) .
C1A O1A 1.134(10) .
C1B O1B 1.141(10) .
C2A O2A 1.141(11) .
C2B O2B 1.139(10) .
C3A O3A 1.129(11) .
C3B O3B 1.119(12) .
C4A O4A 1.147(11) .
C4B O4B 1.118(10) .
C5A O5A 1.123(10) .
C5B O5B 1.155(10) .
P C101 1.829(4) .
P C201 1.830(4) .
P C301 1.835(4) .
C101 C102 1.3900 .
C101 C106 1.3900 .
C102 C103 1.3900 .
C103 C104 1.3900 .
C104 C105 1.3900 .
C105 C106 1.3900 .
C201 C202 1.3900 .
C201 C206 1.3900 .
C202 C203 1.3900 .
C203 C204 1.3900 .
C204 C205 1.3900 .
C205 C206 1.3900 .
C301 C302 1.3900 .
C301 C306 1.3900 .
C302 C303 1.3900 .
C303 C304 1.3900 .
C304 C305 1.3900 .
C305 C306 1.3900 .
C N 1.125(11) .
N C407 1.433(11) .
C401 C402 1.3900 .
C401 C406 1.3900 .
C401 C407 1.491(10) .
C402 C403 1.3900 .
C403 C404 1.3900 .
C404 C405 1.3900 .
C405 C406 1.3900 .
C1 C2 1.432(11) .
C1 C6 1.479(11) .
C1 C9 1.488(10) .
C2 C3 1.452(11) .
C2 C12 1.455(10) .
C3 C4 1.447(11) .
C3 C14 1.470(11) .
C4 C5 1.469(11) .
C4 C17 1.493(10) .
C5 C6 1.412(11) .
C5 C19 1.481(11) .
C6 C7 1.472(10) .
C7 C21 1.383(14) .
C7 C8 1.410(13) .
C8 C9 1.403(14) .
C8 C24 1.447(12) .
C9 C10 1.419(14) .
C10 C11 1.406(15) .
C10 C26 1.460(12) .
C11 C12 1.364(13) .
C11 C28 1.422(14) .
C12 C13 1.426(14) .
C13 C14 1.395(14) .
C13 C30 1.419(12) .
C14 C15 1.376(15) .
C15 C16 1.461(17) .
C15 C32 1.479(14) .
C16 C17 1.390(15) .
C16 C34 1.447(14) .
C17 C18 1.422(14) .
C18 C36 1.426(13) .
C18 C19 1.470(15) .
C19 C20 1.365(13) .
C20 C38 1.453(14) .
C20 C21 1.491(16) .
C21 C22 1.469(12) .
C22 C23 1.385(16) .
C22 C39 1.406(16) .
C23 C24 1.425(16) .
C23 C42 1.437(13) .
C24 C25 1.417(16) .
C25 C26 1.373(16) .
C25 C43 1.462(13) .
C26 C27 1.409(17) .
C27 C45 1.412(13) .
C27 C28 1.426(16) .
C28 C29 1.355(18) .
C29 C47 1.470(15) .
C29 C30 1.478(17) .
C30 C31 1.398(17) .
C31 C32 1.389(17) .
C31 C48 1.463(14) .
C32 C33 1.430(18) .
C33 C50 1.430(14) .
C33 C34 1.463(19) .
C34 C35 1.351(18) .
C35 C36 1.418(17) .
C35 C52 1.444(14) .
C36 C37 1.465(17) .
C37 C38 1.350(18) .
C37 C53 1.458(16) .
C38 C39 1.502(16) .
C39 C40 1.404(14) .
C40 C54 1.423(16) .
C40 C41 1.479(14) .
C41 C42 1.379(14) .
C41 C56 1.431(13) .
C42 C43 1.412(16) .
C43 C44 1.390(14) .
C44 C45 1.433(15) .
C44 C57 1.441(12) .
C45 C46 1.452(17) .
C46 C47 1.399(17) .
C46 C58 1.455(15) .
C47 C48 1.425(19) .
C48 C49 1.380(17) .
C49 C50 1.421(18) .
C49 C59 1.479(14) .
C50 C51 1.496(18) .
C51 C52 1.357(17) .
C51 C60 1.441(14) .
C52 C53 1.435(18) .
C53 C54 1.389(16) .
C54 C55 1.453(15) .
C55 C60 1.375(15) .
C55 C56 1.451(13) .
C56 C57 1.376(13) .
C57 C58 1.471(14) .
C58 C59 1.394(15) .
C59 C60 1.455(16) .
CA SA 1.41(2) 3_556
CA SAA 1.52(2) .
SA CA 1.41(2) 3_556
CB SB 1.47(3) .
CB SBB 1.57(3) .
