#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:18:54 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179784 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/80/7008030.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_7008030
loop_
_publ_author_name
'Goicoechea, Jose M.'
'Mahon, Mary F.'
'Whittlesey, Michael K.'
'Kumar, P. G. Anil'
'Pregosin, Paul S.'
_publ_section_title
;
 Mononuclear and dinuclear complexes with a [Ru(tBu2PCH2CH2PtBu2)(CO)]
 core.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              588
_journal_page_last               597
_journal_paper_doi               10.1039/b415812a
_journal_year                    2005
_chemical_formula_sum            'C21 H50.33 F6 O10.67 P2 Ru S2'
_chemical_formula_weight         814.76
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.872(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   28.2140(10)
_cell_length_b                   16.2490(4)
_cell_length_c                   22.7860(8)
_cell_measurement_temperature    100(2)
_cell_volume                     10048.0(6)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction
'Denzo and Scalepack (otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.778
_diffrn_measured_fraction_theta_max 0.778
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       KappaCCD
_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  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0319
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16717
_diffrn_reflns_theta_full        22.80
_diffrn_reflns_theta_max         22.80
_diffrn_reflns_theta_min         3.61
_exptl_absorpt_coefficient_mu    0.771
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             5060
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.678
_refine_diff_density_min         -2.268
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     781
_refine_ls_number_reflns         5303
_refine_ls_number_restraints     383
_refine_ls_restrained_S_all      3.133
_refine_ls_R_factor_all          0.1244
_refine_ls_R_factor_gt           0.1203
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1260P)²+474.3392P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2853
_refine_ls_wR_factor_ref         0.2889
_reflns_number_gt                5017
_reflns_number_total             5303
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b415812a.txt
_cod_data_source_block
c:\word_f~1\papers\inorga~1\mkw\august~1\jose3\jose3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'None' changed to
'none' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7008030
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.83344(13) 0.0170(2) 0.72566(16) 0.0459(14) Uani 1 1 d . . .
Ru2 Ru 1.0000 0.5053(3) 0.7500 0.0508(18) Uani 1 2 d S . .
S101 S 0.9867(5) -0.0486(7) 0.6540(4) 0.070(4) Uani 1 1 d DU . .
S201 S 0.8682(10) 0.2921(18) 0.6018(15) 0.069(11) Uani 0.40 1 d PDU A 6
S301 S 0.8705(10) 0.3019(14) 0.6255(13) 0.097(10) Uani 0.60 1 d PDU B 5
S401 S 0.9015(16) 0.297(3) 0.8330(17) 0.083(15) Uani 0.40 1 d PDU C 7
S501 S 0.8991(7) 0.2967(11) 0.8634(11) 0.060(6) Uani 0.60 1 d PDU D 8
P1 P 0.7878(4) -0.0289(6) 0.7925(5) 0.040(3) Uani 1 1 d . H .
P2 P 0.7675(4) -0.0326(7) 0.6458(5) 0.045(3) Uani 1 1 d . H .
P3 P 0.9929(4) 0.6116(6) 0.6770(6) 0.044(3) Uani 1 1 d . E .
F101 F 1.0173(10) 0.0087(16) 0.5643(9) 0.113(10) Uani 1 1 d DU . .
F102 F 0.9382(9) 0.0082(17) 0.5479(8) 0.116(10) Uani 1 1 d DU . .
F103 F 0.9769(11) -0.1054(12) 0.5447(7) 0.092(9) Uani 1 1 d DU . .
F201 F 0.881(3) 0.286(4) 0.493(2) 0.13(2) Uani 0.40 1 d PDU A 6
F202 F 0.870(3) 0.168(3) 0.531(3) 0.13(3) Uani 0.40 1 d PDU A 6
F203 F 0.9395(18) 0.231(5) 0.563(3) 0.13(3) Uani 0.40 1 d PDU A 6
F301 F 0.9133(19) 0.332(3) 0.5402(19) 0.133(19) Uani 0.60 1 d PDU B 5
F302 F 0.8427(17) 0.272(4) 0.5089(15) 0.148(19) Uani 0.60 1 d PDU B 5
F303 F 0.906(2) 0.203(3) 0.559(2) 0.14(2) Uani 0.60 1 d PDU B 5
F401 F 0.960(3) 0.344(5) 0.937(3) 0.15(4) Uani 0.40 1 d PDU C 7
F402 F 0.932(3) 0.221(4) 0.937(3) 0.12(3) Uani 0.40 1 d PDU C 7
F403 F 0.885(3) 0.325(7) 0.938(3) 0.24(9) Uani 0.40 1 d PDU C 7
F501 F 0.9814(15) 0.295(4) 0.950(2) 0.21(3) Uani 0.60 1 d PDU D 8
F502 F 0.9812(16) 0.219(4) 0.872(2) 0.20(3) Uani 0.60 1 d PDU D 8
F503 F 0.942(2) 0.179(3) 0.936(3) 0.21(3) Uani 0.60 1 d PDU D 8
O1 O 0.8954(12) 0.063(2) 0.7999(14) 0.070(10) Uani 1 1 d . H .
O2 O 0.8761(12) 0.058(2) 0.6634(14) 0.069(10) Uani 1 1 d . H .
O4 O 1.0077(13) 0.4079(18) 0.8175(19) 0.079(11) Uani 1 1 d . E .
O5 O 1.073(3) 0.470(5) 0.766(3) 0.05(2) Uani 0.50 1 d PU E 2
O12 O 1.054(3) 0.142(5) 0.766(4) 0.09(2) Uani 0.50 1 d P . .
O14 O 0.969(3) 0.249(6) 0.743(4) 0.12(3) Uani 0.50 1 d P . .
O101 O 0.9898(11) 0.0296(9) 0.6807(9) 0.101(9) Uani 1 1 d DU . .
O102 O 0.9452(7) -0.0924(15) 0.6594(9) 0.071(7) Uani 1 1 d DU . .
O103 O 1.0303(7) -0.0941(15) 0.6764(9) 0.080(8) Uani 1 1 d DU . .
O201 O 0.8175(11) 0.305(3) 0.577(2) 0.072(14) Uani 0.40 1 d PDU A 6
O202 O 0.8776(19) 0.239(3) 0.6523(18) 0.071(14) Uani 0.40 1 d PDU A 6
O203 O 0.8941(18) 0.367(2) 0.616(2) 0.074(14) Uani 0.40 1 d PDU A 6
O301 O 0.8480(17) 0.3797(17) 0.618(2) 0.106(13) Uani 0.60 1 d PDU B 5
O302 O 0.8388(15) 0.241(2) 0.637(2) 0.097(13) Uani 0.60 1 d PDU B 5
O303 O 0.9157(12) 0.303(3) 0.6708(14) 0.105(13) Uani 0.60 1 d PDU B 5
O401 O 0.882(4) 0.375(4) 0.815(3) 0.15(5) Uani 0.40 1 d PDU C 7
O402 O 0.944(2) 0.282(6) 0.814(3) 0.13(4) Uani 0.40 1 d PDU C 7
O403 O 0.866(3) 0.234(6) 0.814(3) 0.39(18) Uani 0.40 1 d PDU C 7
O501 O 0.8757(12) 0.330(2) 0.9050(16) 0.075(10) Uani 0.60 1 d PDU D 8
O502 O 0.9146(14) 0.358(2) 0.8294(18) 0.078(10) Uani 0.60 1 d PDU D 8
O503 O 0.8696(12) 0.2376(18) 0.8254(18) 0.076(11) Uani 0.60 1 d PDU D 8
C1 C 0.7312(16) -0.075(4) 0.745(2) 0.068(15) Uani 1 1 d . . .
H1A H 0.7348 -0.1355 0.7496 0.082 Uiso 1 1 calc R F 1
H1B H 0.7041 -0.0587 0.7624 0.082 Uiso 1 1 calc R F 1
C3 C 0.7658(19) 0.054(3) 0.837(2) 0.064(13) Uani 1 1 d . . .
C4 C 0.807(3) 0.096(6) 0.879(5) 0.17(5) Uani 1 1 d . H .
H4A H 0.8305 0.1139 0.8559 0.261 Uiso 1 1 calc R . .
H4B H 0.8243 0.0586 0.9114 0.261 Uiso 1 1 calc R . .
H4C H 0.7955 0.1442 0.8962 0.261 Uiso 1 1 calc R . .
C5 C 0.738(5) 0.119(6) 0.792(5) 0.22(7) Uani 1 1 d . H .
H5A H 0.7099 0.0931 0.7628 0.334 Uiso 1 1 calc R . .
H5B H 0.7605 0.1416 0.7696 0.334 Uiso 1 1 calc R . .
H5C H 0.7268 0.1628 0.8138 0.334 Uiso 1 1 calc R . .
C6 C 0.730(2) 0.026(4) 0.871(3) 0.079(17) Uani 1 1 d . H .
H6A H 0.7016 -0.0007 0.8423 0.118 Uiso 1 1 calc R . .
H6B H 0.7183 0.0735 0.8896 0.118 Uiso 1 1 calc R . .
H6C H 0.7458 -0.0135 0.9028 0.118 Uiso 1 1 calc R . .
C7 C 0.8170(19) -0.115(3) 0.848(2) 0.064(13) Uani 1 1 d . . .
C8 C 0.784(2) -0.147(4) 0.885(3) 0.09(2) Uani 1 1 d . H .
H8A H 0.7520 -0.1625 0.8581 0.140 Uiso 1 1 calc R . .
H8B H 0.7793 -0.1032 0.9130 0.140 Uiso 1 1 calc R . .
H8C H 0.7994 -0.1945 0.9092 0.140 Uiso 1 1 calc R . .
C9 C 0.824(4) -0.189(4) 0.812(4) 0.17(5) Uani 1 1 d . H .
H9A H 0.7918 -0.2069 0.7863 0.259 Uiso 1 1 calc R . .
H9B H 0.8389 -0.2331 0.8401 0.259 Uiso 1 1 calc R . .
H9C H 0.8453 -0.1745 0.7863 0.259 Uiso 1 1 calc R . .
C10 C 0.866(2) -0.088(5) 0.887(4) 0.15(4) Uani 1 1 d . H .
H10A H 0.8625 -0.0403 0.9109 0.227 Uiso 1 1 calc R . .
H10B H 0.8875 -0.0736 0.8603 0.227 Uiso 1 1 calc R . .
H10C H 0.8817 -0.1333 0.9138 0.227 Uiso 1 1 calc R . .
C11 C 0.7330(16) 0.045(3) 0.589(2) 0.057(12) Uani 1 1 d . . .
C12 C 0.765(3) 0.084(6) 0.554(5) 0.19(6) Uani 1 1 d . H .
H12A H 0.7775 0.0421 0.5321 0.280 Uiso 1 1 calc R . .
H12B H 0.7922 0.1125 0.5830 0.280 Uiso 1 1 calc R . .
H12C H 0.7452 0.1243 0.5255 0.280 Uiso 1 1 calc R . .
C13 C 0.715(4) 0.110(7) 0.621(5) 0.27(9) Uani 1 1 d . H .
H13A H 0.6940 0.0863 0.6453 0.404 Uiso 1 1 calc R . .
H13B H 0.6950 0.1495 0.5917 0.404 Uiso 1 1 calc R . .
H13C H 0.7425 0.1393 0.6488 0.404 Uiso 1 1 calc R . .
C14 C 0.685(2) 0.014(4) 0.546(3) 0.10(2) Uani 1 1 d . H .
H14A H 0.6922 -0.0329 0.5224 0.152 Uiso 1 1 calc R . .
H14B H 0.6701 0.0584 0.5176 0.152 Uiso 1 1 calc R . .
H14C H 0.6625 -0.0030 0.5692 0.152 Uiso 1 1 calc R . .
C15 C 0.782(2) -0.122(3) 0.601(2) 0.070(15) Uani 1 1 d . . .
C16 C 0.737(2) -0.157(5) 0.555(3) 0.12(3) Uani 1 1 d . H .
H16A H 0.7117 -0.1709 0.5751 0.181 Uiso 1 1 calc R . .
H16B H 0.7462 -0.2074 0.5362 0.181 Uiso 1 1 calc R . .
H16C H 0.7239 -0.1166 0.5225 0.181 Uiso 1 1 calc R . .
C17 C 0.797(7) -0.192(5) 0.645(5) 0.29(10) Uani 1 1 d . H .
H17A H 0.7699 -0.2037 0.6635 0.434 Uiso 1 1 calc R . .
H17B H 0.8263 -0.1761 0.6775 0.434 Uiso 1 1 calc R . .
H17C H 0.8039 -0.2407 0.6242 0.434 Uiso 1 1 calc R . .
C18 C 0.821(2) -0.101(5) 0.570(4) 0.14(4) Uani 1 1 d . H .
H18A H 0.8508 -0.0850 0.6013 0.207 Uiso 1 1 calc R . .
H18B H 0.8093 -0.0558 0.5419 0.207 Uiso 1 1 calc R . .
H18C H 0.8275 -0.1495 0.5481 0.207 Uiso 1 1 calc R . .
C19 C 0.994(2) 0.709(3) 0.717(2) 0.067(14) Uani 1 1 d . . .
H19A H 1.0187 0.7450 0.7056 0.081 Uiso 1 1 calc R E .
H19B H 0.9617 0.7355 0.7011 0.081 Uiso 1 1 calc R . .
C20 C 1.045(2) 0.621(3) 0.641(3) 0.084(19) Uani 1 1 d . . .
C21 C 1.092(3) 0.648(5) 0.703(4) 0.13(3) Uani 1 1 d U E .
H21A H 1.0840 0.6990 0.7206 0.198 Uiso 1 1 calc R . .
H21B H 1.1223 0.6571 0.6892 0.198 Uiso 1 1 calc R . .
H21C H 1.0985 0.6041 0.7331 0.198 Uiso 1 1 calc R . .
C22 C 1.063(4) 0.548(7) 0.620(5) 0.19(5) Uani 1 1 d U E .
H22A H 1.0633 0.5032 0.6493 0.287 Uiso 1 1 calc R . .
H22B H 1.0963 0.5575 0.6170 0.287 Uiso 1 1 calc R . .
H22C H 1.0413 0.5328 0.5802 0.287 Uiso 1 1 calc R . .
C23 C 1.043(2) 0.696(3) 0.600(2) 0.067(14) Uani 1 1 d U E .
H23A H 1.0388 0.7459 0.6225 0.101 Uiso 1 1 calc R . .
H23B H 1.0145 0.6907 0.5639 0.101 Uiso 1 1 calc R . .
H23C H 1.0731 0.6995 0.5875 0.101 Uiso 1 1 calc R . .
C24 C 0.933(2) 0.621(3) 0.616(3) 0.09(2) Uani 1 1 d . . .
C25 C 0.894(3) 0.581(5) 0.622(4) 0.13(3) Uani 1 1 d U E .
H25A H 0.9045 0.5306 0.6461 0.196 Uiso 1 1 calc R . .
H25B H 0.8725 0.5665 0.5821 0.196 Uiso 1 1 calc R . .
H25C H 0.8761 0.6163 0.6437 0.196 Uiso 1 1 calc R . .
C26 C 0.944(4) 0.550(6) 0.558(5) 0.16(4) Uani 1 1 d U E .
H26A H 0.9730 0.5668 0.5462 0.239 Uiso 1 1 calc R . .
H26B H 0.9149 0.5514 0.5220 0.239 Uiso 1 1 calc R . .
H26C H 0.9480 0.4941 0.5745 0.239 Uiso 1 1 calc R . .
C27 C 0.926(2) 0.698(3) 0.579(2) 0.068(14) Uani 1 1 d U E .
H27A H 0.9558 0.7099 0.5658 0.101 Uiso 1 1 calc R . .
H27B H 0.9195 0.7439 0.6032 0.101 Uiso 1 1 calc R . .
H27C H 0.8980 0.6911 0.5425 0.101 Uiso 1 1 calc R . .
C101 C 0.9796(7) -0.0341(10) 0.5768(5) 0.104(9) Uani 1 1 d DU . .
C201 C 0.8899(17) 0.244(3) 0.547(2) 0.13(2) Uani 0.40 1 d PDU A 6
C301 C 0.8833(13) 0.277(2) 0.5576(13) 0.142(18) Uani 0.60 1 d PDU B 5
C401 C 0.920(2) 0.297(4) 0.9118(17) 0.31(19) Uani 0.40 1 d PDU C 7
C501 C 0.9514(11) 0.247(2) 0.9057(15) 0.21(3) Uani 0.60 1 d PDU D 8
O1A O 0.791(2) 0.195(4) 0.716(3) 0.054(15) Uani 0.50 1 d PU G 2
O2A O 1.111(3) 0.486(4) 0.768(3) 0.062(17) Uani 0.50 1 d PU E 1
O3A O 0.823(3) 0.134(4) 0.721(3) 0.047(16) Uani 0.50 1 d PU H 1
C1A C 0.798(3) 0.125(5) 0.721(3) 0.03(2) Uani 0.50 1 d PU G 2
C2A C 1.069(4) 0.501(7) 0.757(5) 0.05(3) Uani 0.50 1 d PU E 1
O1B O 0.884(3) -0.157(6) 0.734(4) 0.10(3) Uani 0.50 1 d PU H 1
O3B O 0.887(3) -0.071(4) 0.737(3) 0.043(16) Uani 0.50 1 d P H 2
C1B C 0.866(4) -0.092(6) 0.728(4) 0.04(3) Uani 0.50 1 d PU H 1
C2A2 C 0.733(4) -0.094(7) 0.684(4) 0.04(2) Uani 0.40 1 d PU H 2
H2A1 H 0.6983 -0.0942 0.6584 0.043 Uiso 0.40 1 calc PR H 2
H2A2 H 0.7451 -0.1511 0.6848 0.043 Uiso 0.40 1 calc PR H 2
C2A1 C 0.715(3) -0.057(5) 0.679(3) 0.044(18) Uani 0.60 1 d PU H 1
H2A3 H 0.6919 -0.0099 0.6715 0.053 Uiso 0.60 1 calc PR H 1
H2A4 H 0.6969 -0.1054 0.6570 0.053 Uiso 0.60 1 calc PR H 1
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'
P P 0.1023 0.0942 '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'
F F 0.0171 0.0103 '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
O3A Ru1 C1B 161(4) . . ?
O3A Ru1 C1A 21(2) . . ?
C1B Ru1 C1A 178(4) . . ?
O3A Ru1 O3B 143(3) . . ?
C1B Ru1 O3B 19(3) . . ?
C1A Ru1 O3B 163(3) . . ?
O3A Ru1 O2 77(2) . . ?
C1B Ru1 O2 87(3) . . ?
C1A Ru1 O2 93(3) . . ?
O3B Ru1 O2 77(2) . . ?
O3A Ru1 O1 78(2) . . ?
C1B Ru1 O1 91(3) . . ?
C1A Ru1 O1 91(3) . . ?
O3B Ru1 O1 75(2) . . ?
O2 Ru1 O1 86.2(12) . . ?
O3A Ru1 P2 102.5(19) . . ?
C1B Ru1 P2 88(3) . . ?
C1A Ru1 P2 89(2) . . ?
O3B Ru1 P2 105(2) . . ?
O2 Ru1 P2 93.5(9) . . ?
O1 Ru1 P2 179.6(11) . . ?
O3A Ru1 P1 104(2) . . ?
C1B Ru1 P1 92(3) . . ?
C1A Ru1 P1 88(3) . . ?
O3B Ru1 P1 102.6(18) . . ?
O2 Ru1 P1 179.1(11) . . ?
O1 Ru1 P1 94.0(9) . . ?
P2 Ru1 P1 86.3(4) . . ?
C2A Ru2 C2A 175(7) . 2_756 ?
C2A Ru2 O5 161(4) . 2_756 ?
C2A Ru2 O5 15(4) 2_756 2_756 ?
C2A Ru2 O5 15(4) . . ?
C2A Ru2 O5 161(4) 2_756 . ?
O5 Ru2 O5 148(4) 2_756 . ?
C2A Ru2 O4 86(3) . 2_756 ?
C2A Ru2 O4 91(4) 2_756 2_756 ?
O5 Ru2 O4 77(2) 2_756 2_756 ?
O5 Ru2 O4 80(2) . 2_756 ?
C2A Ru2 O4 91(4) . . ?
C2A Ru2 O4 86(3) 2_756 . ?
O5 Ru2 O4 80(2) 2_756 . ?
O5 Ru2 O4 77(2) . . ?
O4 Ru2 O4 87(2) 2_756 . ?
C2A Ru2 P3 95(3) . 2_756 ?
C2A Ru2 P3 88(4) 2_756 2_756 ?
O5 Ru2 P3 102(2) 2_756 2_756 ?
O5 Ru2 P3 101(2) . 2_756 ?
O4 Ru2 P3 179.1(9) 2_756 2_756 ?
O4 Ru2 P3 93.5(11) . 2_756 ?
C2A Ru2 P3 88(4) . . ?
C2A Ru2 P3 95(3) 2_756 . ?
O5 Ru2 P3 101(2) 2_756 . ?
O5 Ru2 P3 102(2) . . ?
O4 Ru2 P3 93.5(11) 2_756 . ?
O4 Ru2 P3 179.1(9) . . ?
P3 Ru2 P3 86.3(6) 2_756 . ?
O101 S101 O102 112.2(8) . . ?
O101 S101 O103 112.0(8) . . ?
O102 S101 O103 111.7(8) . . ?
O101 S101 C101 107.0(7) . . ?
O102 S101 C101 106.9(7) . . ?
O103 S101 C101 106.6(7) . . ?
O203 S201 O201 111.8(8) . . ?
O203 S201 O202 111.8(8) . . ?
O201 S201 O202 111.8(8) . . ?
O203 S201 C201 107.1(7) . . ?
O201 S201 C201 107.0(7) . . ?
O202 S201 C201 106.9(7) . . ?
O302 S301 O301 111.9(8) . . ?
O302 S301 O303 111.8(8) . . ?
O301 S301 O303 111.7(8) . . ?
O302 S301 C301 107.1(7) . . ?
O301 S301 C301 107.0(7) . . ?
O303 S301 C301 106.9(7) . . ?
O403 S401 O402 111.8(8) . . ?
O403 S401 O401 111.8(8) . . ?
O402 S401 O401 111.6(8) . . ?
O403 S401 C401 107.2(7) . . ?
O402 S401 C401 107.1(7) . . ?
O401 S401 C401 107.1(7) . . ?
O503 S501 O501 111.8(8) . . ?
O503 S501 O502 111.7(8) . . ?
O501 S501 O502 111.6(8) . . ?
O503 S501 C501 107.2(7) . . ?
O501 S501 C501 107.0(7) . . ?
O502 S501 C501 107.1(7) . . ?
C1 P1 C3 104(2) . . ?
C1 P1 C7 104(2) . . ?
C3 P1 C7 108(2) . . ?
C1 P1 Ru1 106.8(16) . . ?
C3 P1 Ru1 116.2(16) . . ?
C7 P1 Ru1 116.2(16) . . ?
C2A2 P2 C11 117(4) . . ?
C2A2 P2 C2A1 24(3) . . ?
C11 P2 C2A1 96(3) . . ?
C2A2 P2 C15 94(4) . . ?
C11 P2 C15 107(2) . . ?
C2A1 P2 C15 111(3) . . ?
C2A2 P2 Ru1 104(3) . . ?
C11 P2 Ru1 117.0(14) . . ?
C2A1 P2 Ru1 108(2) . . ?
C15 P2 Ru1 116.0(18) . . ?
C19 P3 C20 104(2) . . ?
C19 P3 C24 101(3) . . ?
C20 P3 C24 109(3) . . ?
C19 P3 Ru2 107.2(15) . . ?
C20 P3 Ru2 116.1(19) . . ?
C24 P3 Ru2 117.9(17) . . ?
C2A2 C1 C2A1 31(4) . . ?
C2A2 C1 P1 114(5) . . ?
C2A1 C1 P1 120(4) . . ?
C4 C3 C6 111(5) . . ?
C4 C3 C5 106(8) . . ?
C6 C3 C5 105(5) . . ?
C4 C3 P1 111(4) . . ?
C6 C3 P1 116(4) . . ?
C5 C3 P1 107(4) . . ?
C9 C7 C10 108(7) . . ?
C9 C7 C8 103(5) . . ?
C10 C7 C8 112(5) . . ?
C9 C7 P1 109(5) . . ?
C10 C7 P1 110(3) . . ?
C8 C7 P1 114(4) . . ?
C13 C11 C12 107(8) . . ?
C13 C11 C14 101(6) . . ?
C12 C11 C14 111(6) . . ?
C13 C11 P2 109(5) . . ?
C12 C11 P2 112(4) . . ?
C14 C11 P2 115(4) . . ?
C18 C15 C17 113(9) . . ?
C18 C15 C16 110(5) . . ?
C17 C15 C16 102(7) . . ?
C18 C15 P2 112(4) . . ?
C17 C15 P2 106(5) . . ?
C16 C15 P2 113(4) . . ?
C19 C19 P3 119.2(16) 2_756 . ?
C22 C20 C23 115(6) . . ?
C22 C20 C21 102(7) . . ?
C23 C20 C21 101(5) . . ?
C22 C20 P3 118(6) . . ?
C23 C20 P3 115(4) . . ?
C21 C20 P3 101(4) . . ?
C25 C24 C27 119(6) . . ?
C25 C24 C26 94(6) . . ?
C27 C24 C26 98(5) . . ?
C25 C24 P3 119(5) . . ?
C27 C24 P3 116(3) . . ?
C26 C24 P3 102(5) . . ?
F102 C101 F101 104.9(8) . . ?
F102 C101 F103 104.8(8) . . ?
F101 C101 F103 104.8(8) . . ?
F102 C101 S101 113.9(7) . . ?
F101 C101 S101 113.7(7) . . ?
F103 C101 S101 113.8(7) . . ?
F201 C201 F203 104.7(8) . . ?
F201 C201 F202 104.6(8) . . ?
F203 C201 F202 104.5(8) . . ?
F201 C201 S201 114.1(8) . . ?
F203 C201 S201 114.0(8) . . ?
F202 C201 S201 113.9(8) . . ?
F302 C301 F303 104.7(8) . . ?
F302 C301 F301 104.6(8) . . ?
F303 C301 F301 104.6(8) . . ?
F302 C301 S301 114.0(8) . . ?
F303 C301 S301 114.0(8) . . ?
F301 C301 S301 113.9(8) . . ?
F403 C401 F402 104.6(8) . . ?
F403 C401 F401 104.5(8) . . ?
F402 C401 F401 104.5(8) . . ?
F403 C401 S401 114.1(8) . . ?
F402 C401 S401 114.1(8) . . ?
F401 C401 S401 114.0(8) . . ?
F502 C501 F503 104.6(8) . . ?
F502 C501 F501 104.5(8) . . ?
F503 C501 F501 104.5(8) . . ?
F502 C501 S501 114.1(8) . . ?
F503 C501 S501 114.1(8) . . ?
F501 C501 S501 114.0(8) . . ?
O1A C1A Ru1 160(8) . . ?
O2A C2A Ru2 167(10) . . ?
O1B C1B Ru1 174(9) . . ?
C1 C2A2 P2 121(7) . . ?
C1 C2A1 P2 113(5) . . ?
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
Ru1 O3A 1.92(6) . ?
Ru1 C1B 1.98(10) . ?
Ru1 C1A 2.01(8) . ?
Ru1 O3B 2.05(6) . ?
Ru1 O2 2.20(3) . ?
Ru1 O1 2.20(3) . ?
Ru1 P2 2.360(12) . ?
Ru1 P1 2.368(11) . ?
Ru2 C2A 1.92(11) . ?
Ru2 C2A 1.92(11) 2_756 ?
Ru2 O5 2.07(7) 2_756 ?
Ru2 O5 2.07(7) . ?
Ru2 O4 2.18(3) 2_756 ?
Ru2 O4 2.18(3) . ?
Ru2 P3 2.369(12) 2_756 ?
Ru2 P3 2.369(12) . ?
S101 O101 1.401(8) . ?
S101 O102 1.403(8) . ?
S101 O103 1.406(8) . ?
S101 C101 1.732(7) . ?
S201 O203 1.404(8) . ?
S201 O201 1.404(8) . ?
S201 O202 1.405(8) . ?
S201 C201 1.729(8) . ?
S301 O302 1.404(8) . ?
S301 O301 1.404(8) . ?
S301 O303 1.405(8) . ?
S301 C301 1.729(8) . ?
S401 O403 1.404(8) . ?
S401 O402 1.405(8) . ?
S401 O401 1.405(8) . ?
S401 C401 1.728(8) . ?
S501 O503 1.403(8) . ?
S501 O501 1.405(8) . ?
S501 O502 1.405(8) . ?
S501 C501 1.727(8) . ?
P1 C1 1.83(4) . ?
P1 C3 1.89(5) . ?
P1 C7 1.91(5) . ?
P2 C2A2 1.79(10) . ?
P2 C11 1.88(5) . ?
P2 C2A1 1.88(7) . ?
P2 C15 1.89(5) . ?
P3 C19 1.82(4) . ?
P3 C20 1.87(5) . ?
P3 C24 1.87(5) . ?
F101 C101 1.362(8) . ?
F102 C101 1.360(8) . ?
F103 C101 1.362(8) . ?
F201 C201 1.362(9) . ?
F202 C201 1.364(9) . ?
F203 C201 1.363(9) . ?
F301 C301 1.364(9) . ?
F302 C301 1.362(9) . ?
F303 C301 1.363(9) . ?
F401 C401 1.364(9) . ?
F402 C401 1.363(9) . ?
F403 C401 1.363(9) . ?
F501 C501 1.364(9) . ?
F502 C501 1.363(9) . ?
F503 C501 1.363(9) . ?
O14 O14 1.68(19) 2_756 ?
C1 C2A2 1.43(11) . ?
C1 C2A1 1.48(9) . ?
C3 C4 1.46(8) . ?
C3 C6 1.50(7) . ?
C3 C5 1.54(9) . ?
C7 C9 1.49(8) . ?
C7 C10 1.50(8) . ?
C7 C8 1.51(7) . ?
C11 C13 1.47(9) . ?
C11 C12 1.49(8) . ?
C11 C14 1.52(7) . ?
C15 C18 1.48(8) . ?
C15 C17 1.50(10) . ?
C15 C16 1.52(7) . ?
C19 C19 1.45(9) 2_756 ?
C20 C22 1.42(12) . ?
C20 C23 1.53(7) . ?
C20 C21 1.71(10) . ?
C24 C25 1.33(9) . ?
C24 C27 1.50(7) . ?
C24 C26 1.83(11) . ?
O1A C1A 1.15(9) . ?
O2A C2A 1.15(12) . ?
O1B C1B 1.17(12) . ?
