#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:16:38 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179807 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/03/7010391.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_7010391
loop_
_publ_author_name
'Snaith, Tom J.'
'Low, Paul J.'
'Rousseau, Roger'
'Puschmann, Horst'
'Howard, Judith A. K.'
_publ_section_title
;
 Structural and electronic variations in cobalt--alkyne
 clusters †
;
_journal_issue                   3
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              292
_journal_paper_doi               10.1039/b008445j
_journal_year                    2001
_chemical_formula_sum            'C77 H66 Co2 O4 P4 Ru Si'
_chemical_formula_weight         1426.2
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.7464(7)
_cell_length_b                   19.9035(6)
_cell_length_c                   24.8998(8)
_cell_measurement_temperature    100(2)
_cell_volume                     6812.6(5)
_computing_cell_refinement       'SMART-NT V5.0 (Bruker, 1998)'
_computing_data_collection       'SMART-NT V5.0 (Bruker, 1998)'
_computing_data_reduction        'SAINT-NT V5.0 (Bruker, 1998)'
_computing_molecular_graphics    'ORTEP (Ferrugia, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       ω-scans
_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  0.0452
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            86568
_diffrn_reflns_theta_full        1.31
_diffrn_reflns_theta_max         29
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    0.861
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            dark_red
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             2928
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.002
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     811
_refine_ls_number_reflns         18038
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.028
_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)+(0.0259P)²+3.6095P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0613
_refine_ls_wR_factor_ref         0.0635
_reflns_number_gt                16925
_reflns_number_total             18038
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b008445j.txt
_cod_data_source_block           00srv154
_cod_original_cell_volume        6812.6(4)
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               7010391
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru Ru 0.524073(11) 0.469860(8) -0.024279(6) 0.01194(3) Uani 1 1 d . . .
Co1 Co 0.42306(2) 0.504793(15) 0.218256(11) 0.01399(6) Uani 1 1 d . . .
Co2 Co 0.31392(2) 0.413237(15) 0.185831(12) 0.01451(6) Uani 1 1 d . . .
P1 P 0.34611(4) 0.52892(3) 0.29456(2) 0.01317(10) Uani 1 1 d . . .
Si Si 0.21573(4) 0.57329(3) 0.14911(2) 0.01777(12) Uani 1 1 d . . .
P2 P 0.25411(4) 0.39816(3) 0.26761(2) 0.01384(10) Uani 1 1 d . . .
P3 P 0.60923(4) 0.56813(3) -0.01773(2) 0.01289(10) Uani 1 1 d . . .
P4 P 0.64272(4) 0.39340(3) -0.00286(2) 0.01362(10) Uani 1 1 d . . .
O16 O 0.58818(13) 0.41260(10) 0.22787(7) 0.0291(4) Uani 1 1 d . . .
O17 O 0.52533(16) 0.63110(10) 0.20015(9) 0.0399(5) Uani 1 1 d . . .
O18 O 0.44116(15) 0.29826(10) 0.16374(8) 0.0372(5) Uani 1 1 d . . .
O19 O 0.14086(16) 0.37850(11) 0.12437(9) 0.0433(5) Uani 1 1 d . . .
C1 C 0.48127(15) 0.47772(10) 0.05274(8) 0.0148(4) Uani 1 1 d . . .
C2 C 0.43626(15) 0.48152(10) 0.09502(8) 0.0156(4) Uani 1 1 d . . .
C3 C 0.38477(15) 0.48293(11) 0.14397(8) 0.0158(4) Uani 1 1 d . . .
C4 C 0.30794(15) 0.51110(11) 0.17066(8) 0.0158(4) Uani 1 1 d . . .
C8 C 0.09640(17) 0.56657(14) 0.18523(10) 0.0271(5) Uani 1 1 d . . .
H8A H 0.0742(8) 0.5206(8) 0.1842(7) 0.041(5) Uiso 1 1 d R . .
H8B H 0.0491(9) 0.5951(9) 0.1679(6) 0.041(5) Uiso 1 1 d R . .
H8C H 0.1046(4) 0.5805(9) 0.2221(7) 0.041(5) Uiso 1 1 d R . .
C9 C 0.1908(2) 0.55735(14) 0.07675(10) 0.0293(5) Uani 1 1 d . . .
H9A H 0.2500(11) 0.5535(10) 0.0580(4) 0.043(5) Uiso 1 1 d R . .
H9B H 0.1544(14) 0.5932(8) 0.0624(3) 0.043(5) Uiso 1 1 d R . .
H9C H 0.1552(14) 0.5172(9) 0.07320(14) 0.043(5) Uiso 1 1 d R . .
C10 C 0.2649(2) 0.65968(13) 0.15842(10) 0.0276(5) Uani 1 1 d . . .
H10A H 0.2718(14) 0.6688(4) 0.1959(7) 0.046(6) Uiso 1 1 d R . .
H10B H 0.2213(11) 0.6915(6) 0.1428(8) 0.046(6) Uiso 1 1 d R . .
H10C H 0.3270(14) 0.6630(3) 0.1413(8) 0.046(6) Uiso 1 1 d R . .
C54 C 0.45657(16) 0.50588(13) -0.10052(9) 0.0210(5) Uani 1 1 d . . .
H54 H 0.4768 0.5449 -0.1177 0.025 Uiso 1 1 calc R . .
C55 C 0.38297(16) 0.50194(12) -0.05970(9) 0.0203(4) Uani 1 1 d . . .
H55 H 0.3471 0.5375 -0.0458 0.024 Uiso 1 1 calc R . .
C51 C 0.37553(16) 0.43265(12) -0.04457(9) 0.0202(4) Uani 1 1 d . . .
H51 H 0.3334 0.4153 -0.0188 0.024 Uiso 1 1 calc R . .
C52 C 0.44276(17) 0.39516(13) -0.07522(9) 0.0218(5) Uani 1 1 d . . .
H52 H 0.4525 0.3490 -0.0730 0.026 Uiso 1 1 calc R . .
C53 C 0.49339(16) 0.44015(13) -0.11026(9) 0.0219(5) Uani 1 1 d . . .
H53 H 0.5415 0.4286 -0.1349 0.026 Uiso 1 1 calc R . .
C16 C 0.52333(17) 0.44907(11) 0.22725(8) 0.0195(4) Uani 1 1 d . . .
C17 C 0.48520(18) 0.58167(12) 0.20779(9) 0.0232(5) Uani 1 1 d . . .
C18 C 0.39271(17) 0.34305(12) 0.17343(9) 0.0223(5) Uani 1 1 d . . .
C19 C 0.20903(18) 0.39158(13) 0.14821(10) 0.0244(5) Uani 1 1 d . . .
C5 C 0.23171(14) 0.48063(10) 0.29778(8) 0.0137(4) Uani 1 1 d . . .
H5B H 0.2112 0.4755 0.3348 0.018 Uiso 1 1 calc R . .
H5A H 0.1808 0.5039 0.2783 0.018 Uiso 1 1 calc R . .
C111 C 0.30411(16) 0.61553(11) 0.30545(8) 0.0154(4) Uani 1 1 d . . .
C116 C 0.37276(17) 0.66750(12) 0.30431(10) 0.0225(5) Uani 1 1 d . . .
H116 H 0.4380 0.6576 0.2985 0.027 Uiso 1 1 calc R . .
C115 C 0.34412(19) 0.73362(12) 0.31181(12) 0.0297(6) Uani 1 1 d . . .
H115 H 0.3903 0.7677 0.3105 0.036 Uiso 1 1 calc R . .
C114 C 0.2472(2) 0.74950(12) 0.32125(11) 0.0284(5) Uani 1 1 d . . .
H114 H 0.2285 0.7940 0.3261 0.034 Uiso 1 1 calc R . .
C113 C 0.17862(18) 0.69854(12) 0.32335(10) 0.0247(5) Uani 1 1 d . . .
H113 H 0.1137 0.7087 0.3299 0.030 Uiso 1 1 calc R . .
C112 C 0.20705(16) 0.63210(11) 0.31559(9) 0.0191(4) Uani 1 1 d . . .
H112 H 0.1606 0.5982 0.3172 0.023 Uiso 1 1 calc R . .
C121 C 0.40130(15) 0.51134(10) 0.36015(8) 0.0139(4) Uani 1 1 d . . .
C126 C 0.35354(15) 0.53200(12) 0.40675(8) 0.0170(4) Uani 1 1 d . . .
H126 H 0.2947 0.5549 0.4041 0.020 Uiso 1 1 calc R . .
C125 C 0.39268(17) 0.51885(12) 0.45703(9) 0.0206(5) Uani 1 1 d . . .
H125 H 0.3607 0.5335 0.4878 0.025 Uiso 1 1 calc R . .
C124 C 0.47975(17) 0.48372(11) 0.46143(8) 0.0200(4) Uani 1 1 d . . .
H124 H 0.5059 0.4745 0.4951 0.024 Uiso 1 1 calc R . .
C123 C 0.52749(16) 0.46246(12) 0.41531(9) 0.0205(4) Uani 1 1 d . . .
H123 H 0.5858 0.4390 0.4181 0.025 Uiso 1 1 calc R . .
C122 C 0.48867(15) 0.47596(11) 0.36511(8) 0.0180(4) Uani 1 1 d . . .
H122 H 0.5210 0.4614 0.3344 0.022 Uiso 1 1 calc R . .
C221 C 0.32343(15) 0.35465(11) 0.32003(9) 0.0162(4) Uani 1 1 d . . .
C226 C 0.29272(17) 0.35767(12) 0.37379(10) 0.0217(5) Uani 1 1 d . . .
H226 H 0.2359 0.3805 0.3825 0.026 Uiso 1 1 calc R . .
C225 C 0.34655(19) 0.32680(13) 0.41406(10) 0.0269(5) Uani 1 1 d . . .
H225 H 0.3265 0.3301 0.4496 0.032 Uiso 1 1 calc R . .
C224 C 0.43013(19) 0.29105(12) 0.40146(11) 0.0273(5) Uani 1 1 d . . .
H224 H 0.4662 0.2708 0.4286 0.033 Uiso 1 1 calc R . .
C223 C 0.45996(18) 0.28554(12) 0.34836(11) 0.0251(5) Uani 1 1 d . . .
H223 H 0.5149 0.2605 0.3397 0.030 Uiso 1 1 calc R . .
C222 C 0.40701(16) 0.31782(11) 0.30788(10) 0.0194(4) Uani 1 1 d . . .
H222 H 0.4278 0.3147 0.2724 0.023 Uiso 1 1 calc R . .
C211 C 0.13587(16) 0.35549(11) 0.27375(8) 0.0172(4) Uani 1 1 d . . .
C212 C 0.13293(19) 0.28592(13) 0.27781(11) 0.0297(6) Uani 1 1 d . . .
H212 H 0.1907 0.2617 0.2797 0.036 Uiso 1 1 calc R . .
C213 C 0.0445(2) 0.25207(15) 0.27910(13) 0.0387(7) Uani 1 1 d . . .
H213 H 0.0437 0.2055 0.2816 0.046 Uiso 1 1 calc R . .
C214 C -0.0424(2) 0.28730(16) 0.27664(10) 0.0348(7) Uani 1 1 d . . .
H214 H -0.1015 0.2646 0.2780 0.042 Uiso 1 1 calc R . .
C215 C -0.04034(18) 0.35621(15) 0.27220(11) 0.0323(6) Uani 1 1 d . . .
H215 H -0.0984 0.3801 0.2704 0.039 Uiso 1 1 calc R . .
C216 C 0.04791(17) 0.39043(13) 0.27044(10) 0.0259(5) Uani 1 1 d . . .
H216 H 0.0483 0.4370 0.2670 0.031 Uiso 1 1 calc R . .
C311 C 0.52065(15) 0.63821(10) -0.02102(9) 0.0162(4) Uani 1 1 d . . .
C312 C 0.44417(15) 0.64073(11) 0.01648(9) 0.0173(4) Uani 1 1 d . . .
H312 H 0.4414 0.6092 0.0440 0.021 Uiso 1 1 calc R . .
C313 C 0.37242(16) 0.69012(12) 0.01283(9) 0.0200(5) Uani 1 1 d . . .
H313 H 0.3230 0.6918 0.0383 0.024 Uiso 1 1 calc R . .
C314 C 0.37433(17) 0.73683(12) -0.02874(10) 0.0255(5) Uani 1 1 d . . .
H314 H 0.3266 0.7698 -0.0310 0.031 Uiso 1 1 calc R . .
C315 C 0.44751(19) 0.73386(14) -0.06650(11) 0.0301(6) Uani 1 1 d . . .
H315 H 0.4484 0.7646 -0.0946 0.036 Uiso 1 1 calc R . .
C316 C 0.52032(19) 0.68509(12) -0.06283(10) 0.0245(5) Uani 1 1 d . . .
H316 H 0.5693 0.6838 -0.0886 0.029 Uiso 1 1 calc R . .
C331 C 0.68867(16) 0.58904(11) 0.03922(8) 0.0158(4) Uani 1 1 d . . .
C336 C 0.65504(17) 0.62268(12) 0.08502(9) 0.0213(5) Uani 1 1 d . . .
H336 H 0.5901 0.6356 0.0873 0.026 Uiso 1 1 calc R . .
C335 C 0.71855(18) 0.63688(14) 0.12704(10) 0.0253(5) Uani 1 1 d . . .
H335 H 0.6957 0.6592 0.1573 0.030 Uiso 1 1 calc R . .
C334 C 0.81527(18) 0.61813(12) 0.12434(9) 0.0220(5) Uani 1 1 d . . .
H334 H 0.8573 0.6283 0.1525 0.026 Uiso 1 1 calc R . .
C333 C 0.84935(16) 0.58406(12) 0.07940(9) 0.0202(4) Uani 1 1 d . . .
H333 H 0.9141 0.5708 0.0776 0.024 Uiso 1 1 calc R . .
C332 C 0.78687(16) 0.56988(11) 0.03743(9) 0.0174(4) Uani 1 1 d . . .
H332 H 0.8103 0.5472 0.0074 0.021 Uiso 1 1 calc R . .
C321 C 0.69034(15) 0.59123(11) -0.07366(8) 0.0150(4) Uani 1 1 d . . .
C322 C 0.74417(17) 0.65118(11) -0.07148(9) 0.0193(4) Uani 1 1 d . . .
H322 H 0.7423 0.6773 -0.0406 0.023 Uiso 1 1 calc R . .
C323 C 0.79984(17) 0.67179(12) -0.11460(10) 0.0219(5) Uani 1 1 d . . .
H323 H 0.8349 0.7117 -0.1126 0.026 Uiso 1 1 calc R . .
C324 C 0.80364(17) 0.63286(13) -0.16122(9) 0.0226(5) Uani 1 1 d . . .
H324 H 0.8401 0.6471 -0.1906 0.027 Uiso 1 1 calc R . .
C325 C 0.75298(17) 0.57306(13) -0.16345(9) 0.0211(5) Uani 1 1 d . . .
H325 H 0.7565 0.5466 -0.1942 0.025 Uiso 1 1 calc R . .
C326 C 0.69639(15) 0.55202(12) -0.11993(9) 0.0170(4) Uani 1 1 d . . .
H326 H 0.6626 0.5116 -0.1219 0.020 Uiso 1 1 calc R . .
C411 C 0.59714(15) 0.31244(11) 0.02244(9) 0.0168(4) Uani 1 1 d . . .
C416 C 0.49897(16) 0.30290(12) 0.03490(9) 0.0202(5) Uani 1 1 d . . .
H416 H 0.4555 0.3385 0.0317 0.024 Uiso 1 1 calc R . .
C415 C 0.46594(17) 0.24020(12) 0.05210(9) 0.0222(5) Uani 1 1 d . . .
H415 H 0.4004 0.2341 0.0601 0.027 Uiso 1 1 calc R . .
C414 C 0.52983(19) 0.18715(12) 0.05730(10) 0.0240(5) Uani 1 1 d . . .
H414 H 0.5074 0.1452 0.0681 0.029 Uiso 1 1 calc R . .
C413 C 0.62828(19) 0.19692(13) 0.04626(11) 0.0280(5) Uani 1 1 d . . .
H413 H 0.6717 0.1615 0.0505 0.034 Uiso 1 1 calc R . .
C412 C 0.66187(16) 0.25869(12) 0.02904(11) 0.0245(5) Uani 1 1 d . . .
H412 H 0.7277 0.2646 0.0218 0.029 Uiso 1 1 calc R . .
C421 C 0.70658(15) 0.36666(11) -0.06444(9) 0.0169(4) Uani 1 1 d . . .
C426 C 0.67356(18) 0.31091(12) -0.09384(10) 0.0227(5) Uani 1 1 d . . .
H426 H 0.6247 0.2837 -0.0799 0.027 Uiso 1 1 calc R . .
C425 C 0.7137(2) 0.29615(13) -0.14375(11) 0.0297(6) Uani 1 1 d . . .
H425 H 0.6906 0.2595 -0.1631 0.036 Uiso 1 1 calc R . .
C424 C 0.7878(2) 0.33551(14) -0.16504(11) 0.0303(6) Uani 1 1 d . . .
H424 H 0.8143 0.3254 -0.1984 0.036 Uiso 1 1 calc R . .
C423 C 0.82168(18) 0.39000(13) -0.13587(10) 0.0252(5) Uani 1 1 d . . .
H423 H 0.8720 0.4162 -0.1495 0.030 Uiso 1 1 calc R . .
C422 C 0.78084(16) 0.40580(12) -0.08625(9) 0.0196(4) Uani 1 1 d . . .
H422 H 0.8034 0.4430 -0.0674 0.023 Uiso 1 1 calc R . .
C431 C 0.73886(15) 0.40734(11) 0.04702(9) 0.0161(4) Uani 1 1 d . . .
C432 C 0.83607(16) 0.38903(12) 0.03938(10) 0.0229(5) Uani 1 1 d . . .
H432 H 0.8559 0.3721 0.0063 0.027 Uiso 1 1 calc R . .
C433 C 0.90351(17) 0.39582(13) 0.08078(11) 0.0285(5) Uani 1 1 d . . .
H433 H 0.9681 0.3837 0.0753 0.034 Uiso 1 1 calc R . .
C434 C 0.87414(19) 0.42059(13) 0.13009(10) 0.0281(5) Uani 1 1 d . . .
H434 H 0.9191 0.4250 0.1578 0.034 Uiso 1 1 calc R . .
C435 C 0.77772(18) 0.43894(13) 0.13849(10) 0.0258(5) Uani 1 1 d . . .
H435 H 0.7584 0.4556 0.1717 0.031 Uiso 1 1 calc R . .
C436 C 0.71022(16) 0.43230(12) 0.09718(9) 0.0193(4) Uani 1 1 d . . .
H436 H 0.6457 0.4445 0.1029 0.023 Uiso 1 1 calc R . .
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'
Si Si 0.0817 0.0704 '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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 Ru C55 95.77(8) . . ?
C1 Ru C51 88.51(8) . . ?
C55 Ru C51 37.54(8) . . ?
C1 Ru C54 131.63(9) . . ?
C55 Ru C54 37.61(8) . . ?
C51 Ru C54 62.18(8) . . ?
C1 Ru C52 116.30(9) . . ?
C55 Ru C52 62.18(9) . . ?
C51 Ru C52 36.72(9) . . ?
C54 Ru C52 61.73(9) . . ?
C1 Ru C53 150.27(8) . . ?
C55 Ru C53 62.41(8) . . ?
C51 Ru C53 61.82(8) . . ?
C54 Ru C53 36.94(9) . . ?
C52 Ru C53 36.98(9) . . ?
C1 Ru P3 90.87(6) . . ?
C55 Ru P3 103.26(6) . . ?
C51 Ru P3 140.30(6) . . ?
C54 Ru P3 89.93(6) . . ?
C52 Ru P3 149.29(6) . . ?
C53 Ru P3 112.77(6) . . ?
C1 Ru P4 92.17(6) . . ?
C55 Ru P4 154.52(6) . . ?
C51 Ru P4 118.91(6) . . ?
C54 Ru P4 134.97(6) . . ?
C52 Ru P4 92.63(6) . . ?
C53 Ru P4 100.33(6) . . ?
P3 Ru P4 100.78(2) . . ?
C17 Co1 C16 100.54(11) . . ?
C17 Co1 C3 100.44(10) . . ?
C16 Co1 C3 100.77(9) . . ?
C17 Co1 C4 104.03(10) . . ?
C16 Co1 C4 137.05(9) . . ?
C3 Co1 C4 40.49(8) . . ?
C17 Co1 P1 99.69(8) . . ?
C16 Co1 P1 113.21(7) . . ?
C3 Co1 P1 136.15(6) . . ?
C4 Co1 P1 96.74(6) . . ?
C17 Co1 Co2 150.84(8) . . ?
C16 Co1 Co2 92.93(7) . . ?
C3 Co1 Co2 51.29(6) . . ?
C4 Co1 Co2 51.11(6) . . ?
P1 Co1 Co2 98.509(18) . . ?
C19 Co2 C18 102.17(11) . . ?
C19 Co2 C4 95.99(10) . . ?
C18 Co2 C4 139.10(10) . . ?
C19 Co2 C3 106.91(10) . . ?
C18 Co2 C3 99.04(10) . . ?
C4 Co2 C3 40.25(8) . . ?
C19 Co2 P2 98.68(8) . . ?
C18 Co2 P2 106.06(8) . . ?
C4 Co2 P2 106.99(6) . . ?
C3 Co2 P2 139.22(6) . . ?
C19 Co2 Co1 146.91(8) . . ?
C18 Co2 Co1 105.15(8) . . ?
C4 Co2 Co1 50.95(6) . . ?
C3 Co2 Co1 50.65(6) . . ?
P2 Co2 Co1 91.411(18) . . ?
C121 P1 C111 100.22(9) . . ?
C121 P1 C5 102.38(9) . . ?
C111 P1 C5 102.38(9) . . ?
C121 P1 Co1 121.47(7) . . ?
C111 P1 Co1 118.51(7) . . ?
C5 P1 Co1 109.25(7) . . ?
C4 Si C9 107.02(11) . . ?
C4 Si C10 109.44(11) . . ?
C9 Si C10 110.17(12) . . ?
C4 Si C8 114.35(11) . . ?
C9 Si C8 106.90(12) . . ?
C10 Si C8 108.90(12) . . ?
C5 P2 C221 102.64(10) . . ?
C5 P2 C211 103.36(10) . . ?
C221 P2 C211 100.48(10) . . ?
C5 P2 Co2 108.53(7) . . ?
C221 P2 Co2 121.68(7) . . ?
C211 P2 Co2 117.80(7) . . ?
C331 P3 C321 99.62(10) . . ?
C331 P3 C311 104.72(10) . . ?
C321 P3 C311 100.15(10) . . ?
C331 P3 Ru 123.60(7) . . ?
C321 P3 Ru 118.01(7) . . ?
C311 P3 Ru 107.72(7) . . ?
C431 P4 C411 98.39(10) . . ?
C431 P4 C421 105.27(10) . . ?
C411 P4 C421 101.18(10) . . ?
C431 P4 Ru 124.70(7) . . ?
C411 P4 Ru 114.74(7) . . ?
C421 P4 Ru 109.66(7) . . ?
C2 C1 Ru 166.61(18) . . ?
C1 C2 C3 177.6(2) . . ?
C4 C3 C2 144.7(2) . . ?
C4 C3 Co1 70.13(12) . . ?
C2 C3 Co1 132.96(16) . . ?
C4 C3 Co2 69.72(13) . . ?
C2 C3 Co2 133.21(16) . . ?
Co1 C3 Co2 78.06(8) . . ?
C3 C4 Si 131.45(17) . . ?
C3 C4 Co1 69.38(12) . . ?
Si C4 Co1 139.70(12) . . ?
C3 C4 Co2 70.03(13) . . ?
Si C4 Co2 137.68(12) . . ?
Co1 C4 Co2 77.94(8) . . ?
C53 C54 C55 108.7(2) . . ?
C53 C54 Ru 72.65(13) . . ?
C55 C54 Ru 70.93(12) . . ?
C51 C55 C54 106.8(2) . . ?
C51 C55 Ru 71.45(13) . . ?
C54 C55 Ru 71.46(12) . . ?
C52 C51 C55 108.6(2) . . ?
C52 C51 Ru 72.46(13) . . ?
C55 C51 Ru 71.01(13) . . ?
C51 C52 C53 108.5(2) . . ?
C51 C52 Ru 70.82(13) . . ?
C53 C52 Ru 71.86(13) . . ?
C54 C53 C52 107.4(2) . . ?
C54 C53 Ru 70.41(12) . . ?
C52 C53 Ru 71.16(12) . . ?
O16 C16 Co1 173.56(19) . . ?
O17 C17 Co1 178.9(2) . . ?
O18 C18 Co2 177.5(2) . . ?
O19 C19 Co2 178.9(3) . . ?
P2 C5 P1 107.81(10) . . ?
C112 C111 C116 118.2(2) . . ?
C112 C111 P1 123.22(17) . . ?
C116 C111 P1 118.56(17) . . ?
C115 C116 C111 120.5(2) . . ?
C116 C115 C114 120.7(2) . . ?
C113 C114 C115 119.5(2) . . ?
C114 C113 C112 119.9(2) . . ?
C113 C112 C111 121.1(2) . . ?
C126 C121 C122 118.64(19) . . ?
C126 C121 P1 119.32(16) . . ?
C122 C121 P1 122.01(16) . . ?
C125 C126 C121 120.8(2) . . ?
C126 C125 C124 120.0(2) . . ?
C123 C124 C125 119.7(2) . . ?
C122 C123 C124 120.3(2) . . ?
C123 C122 C121 120.56(19) . . ?
C222 C221 C226 118.4(2) . . ?
C222 C221 P2 121.43(17) . . ?
C226 C221 P2 120.13(17) . . ?
C225 C226 C221 120.6(2) . . ?
C224 C225 C226 120.3(2) . . ?
C225 C224 C223 120.0(2) . . ?
C224 C223 C222 119.7(2) . . ?
C221 C222 C223 120.9(2) . . ?
C212 C211 C216 118.4(2) . . ?
C212 C211 P2 119.47(18) . . ?
C216 C211 P2 121.98(18) . . ?
C211 C212 C213 120.7(3) . . ?
C214 C213 C212 120.5(3) . . ?
C215 C214 C213 119.3(2) . . ?
C214 C215 C216 120.6(3) . . ?
C215 C216 C211 120.6(2) . . ?
C316 C311 C312 117.9(2) . . ?
C316 C311 P3 122.51(17) . . ?
C312 C311 P3 119.23(16) . . ?
C313 C312 C311 120.7(2) . . ?
C314 C313 C312 120.4(2) . . ?
C315 C314 C313 119.5(2) . . ?
C314 C315 C316 120.5(2) . . ?
C315 C316 C311 121.0(2) . . ?
C336 C331 C332 118.2(2) . . ?
C336 C331 P3 122.71(17) . . ?
C332 C331 P3 119.05(16) . . ?
C335 C336 C331 120.1(2) . . ?
C334 C335 C336 120.8(2) . . ?
C335 C334 C333 119.7(2) . . ?
C332 C333 C334 119.9(2) . . ?
C333 C332 C331 121.2(2) . . ?
C326 C321 C322 118.4(2) . . ?
C326 C321 P3 121.41(17) . . ?
C322 C321 P3 120.10(16) . . ?
C323 C322 C321 120.9(2) . . ?
C322 C323 C324 120.1(2) . . ?
C325 C324 C323 119.6(2) . . ?
C324 C325 C326 120.5(2) . . ?
C321 C326 C325 120.4(2) . . ?
C416 C411 C412 118.9(2) . . ?
C416 C411 P4 121.58(17) . . ?
C412 C411 P4 119.50(16) . . ?
C415 C416 C411 120.2(2) . . ?
C414 C415 C416 120.4(2) . . ?
C415 C414 C413 119.5(2) . . ?
C412 C413 C414 120.6(2) . . ?
C413 C412 C411 120.2(2) . . ?
C422 C421 C426 118.4(2) . . ?
C422 C421 P4 120.71(17) . . ?
C426 C421 P4 120.48(17) . . ?
C425 C426 C421 120.3(2) . . ?
C426 C425 C424 120.8(2) . . ?
C423 C424 C425 119.2(2) . . ?
C424 C423 C422 120.4(2) . . ?
C423 C422 C421 121.0(2) . . ?
C432 C431 C436 118.8(2) . . ?
C432 C431 P4 123.85(18) . . ?
C436 C431 P4 117.05(16) . . ?
C433 C432 C431 120.7(2) . . ?
C434 C433 C432 119.8(2) . . ?
C433 C434 C435 120.3(2) . . ?
C434 C435 C436 120.0(2) . . ?
C435 C436 C431 120.4(2) . . ?
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
Ru C1 2.012(2) . ?
Ru C55 2.224(2) . ?
Ru C51 2.230(2) . ?
Ru C54 2.231(2) . ?
Ru C52 2.251(2) . ?
Ru C53 2.261(2) . ?
Ru P3 2.2853(6) . ?
Ru P4 2.2935(6) . ?
Co1 C17 1.772(2) . ?
Co1 C16 1.783(2) . ?
Co1 C3 1.972(2) . ?
Co1 C4 1.981(2) . ?
Co1 P1 2.2269(6) . ?
Co1 Co2 2.4947(4) . ?
Co2 C19 1.773(2) . ?
Co2 C18 1.794(2) . ?
Co2 C4 1.986(2) . ?
Co2 C3 1.990(2) . ?
Co2 P2 2.2165(6) . ?
P1 C121 1.834(2) . ?
P1 C111 1.838(2) . ?
P1 C5 1.845(2) . ?
Si C4 1.851(2) . ?
Si C9 1.862(3) . ?
Si C10 1.862(3) . ?
Si C8 1.875(2) . ?
P2 C5 1.831(2) . ?
P2 C221 1.833(2) . ?
P2 C211 1.840(2) . ?
P3 C331 1.837(2) . ?
P3 C321 1.842(2) . ?
P3 C311 1.853(2) . ?
P4 C431 1.835(2) . ?
P4 C411 1.840(2) . ?
P4 C421 1.845(2) . ?
O16 C16 1.150(3) . ?
O17 C17 1.144(3) . ?
O18 C18 1.139(3) . ?
O19 C19 1.139(3) . ?
C1 C2 1.223(3) . ?
C2 C3 1.410(3) . ?
C3 C4 1.368(3) . ?
C54 C53 1.423(3) . ?
C54 C55 1.436(3) . ?
C55 C51 1.433(3) . ?
C51 C52 1.412(3) . ?
C52 C53 1.431(3) . ?
C111 C112 1.397(3) . ?
C111 C116 1.400(3) . ?
C116 C115 1.386(3) . ?
C115 C114 1.389(4) . ?
C114 C113 1.386(4) . ?
C113 C112 1.392(3) . ?
C121 C126 1.395(3) . ?
C121 C122 1.398(3) . ?
C126 C125 1.387(3) . ?
C125 C124 1.391(3) . ?
C124 C123 1.389(3) . ?
C123 C122 1.386(3) . ?
C221 C222 1.396(3) . ?
C221 C226 1.405(3) . ?
C226 C225 1.389(3) . ?
C225 C224 1.387(4) . ?
C224 C223 1.389(4) . ?
C223 C222 1.399(3) . ?
C211 C212 1.389(3) . ?
C211 C216 1.397(3) . ?
C212 C213 1.390(3) . ?
C213 C214 1.387(4) . ?
C214 C215 1.376(4) . ?
C215 C216 1.392(3) . ?
C311 C316 1.398(3) . ?
C311 C312 1.407(3) . ?
C312 C313 1.396(3) . ?
C313 C314 1.392(3) . ?
C314 C315 1.378(3) . ?
C315 C316 1.397(3) . ?
C331 C336 1.401(3) . ?
C331 C332 1.403(3) . ?
C336 C335 1.392(3) . ?
C335 C334 1.383(3) . ?
C334 C333 1.390(3) . ?
C333 C332 1.382(3) . ?
C321 C326 1.394(3) . ?
C321 C322 1.405(3) . ?
C322 C323 1.381(3) . ?
C323 C324 1.396(3) . ?
C324 C325 1.380(4) . ?
C325 C326 1.398(3) . ?
C411 C416 1.398(3) . ?
C411 C412 1.401(3) . ?
C416 C415 1.395(3) . ?
C415 C414 1.379(3) . ?
C414 C413 1.395(4) . ?
C413 C412 1.382(3) . ?
C421 C422 1.394(3) . ?
C421 C426 1.405(3) . ?
C426 C425 1.391(3) . ?
C425 C424 1.391(4) . ?
C424 C423 1.386(4) . ?
C423 C422 1.393(3) . ?
C431 C432 1.398(3) . ?
C431 C436 1.401(3) . ?
C432 C433 1.393(3) . ?
C433 C434 1.383(4) . ?
C434 C435 1.391(4) . ?
C435 C436 1.391(3) . ?
