#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:18:54 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179784 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/80/7008028.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_7008028
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            'C59 H124 Cl10 O3 P6 Ru3'
_chemical_formula_weight         1725.11
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 96.158(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2930(3)
_cell_length_b                   16.9890(5)
_cell_length_c                   40.7010(15)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      12
_cell_volume                     7763.7(4)
_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      150(2)
_diffrn_measured_fraction_theta_full 0.405
_diffrn_measured_fraction_theta_max 0.405
_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  0.1169
_diffrn_reflns_av_sigmaI/netI    0.1963
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            22539
_diffrn_reflns_theta_full        27.37
_diffrn_reflns_theta_max         27.37
_diffrn_reflns_theta_min         3.66
_exptl_absorpt_coefficient_mu    1.083
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Irregular
_exptl_crystal_F_000             3576
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.422
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.155
_refine_ls_extinction_coef       0.0012(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     731
_refine_ls_number_reflns         7143
_refine_ls_number_restraints     336
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.2107
_refine_ls_R_factor_gt           0.1092
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1222P)²+152.7364P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2611
_refine_ls_wR_factor_ref         0.2929
_reflns_number_gt                3783
_reflns_number_total             7143
_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\h03mkw1\maxus\h03mkw1
_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 'Multi-Scan' changed
to 'multi-scan' 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      P21/c
_cod_database_code               7008028
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.26355(17) 0.97487(9) 0.07635(5) 0.0354(6) Uani 1 1 d . . .
Ru2 Ru 0.26099(18) 0.77592(10) 0.06977(5) 0.0436(7) Uani 1 1 d . . .
Ru3 Ru 0.35642(15) 0.35143(9) 0.19331(5) 0.0327(6) Uani 1 1 d . . .
Cl1 Cl 0.2941(6) 0.8664(3) 0.11967(15) 0.0541(19) Uani 1 1 d . . .
Cl2 Cl 0.3960(5) 0.8792(3) 0.05241(15) 0.0443(17) Uani 1 1 d . . .
Cl3 Cl 0.1062(5) 0.8781(3) 0.05790(16) 0.0493(18) Uani 1 1 d . . .
Cl4 Cl 0.3624(7) 0.4779(3) 0.16341(17) 0.083(3) Uani 1 1 d . . .
Cl5 Cl 0.1757(5) 0.3278(4) 0.15557(16) 0.0555(19) Uani 1 1 d . . .
Cl6 Cl 0.4845(5) 0.3108(4) 0.15053(15) 0.0523(18) Uani 1 1 d . . .
Cl7 Cl 0.8679(8) 0.3678(7) 0.1307(3) 0.154(5) Uani 1 1 d . . .
Cl8 Cl 0.7421(8) 0.3835(5) 0.0667(2) 0.101(3) Uani 1 1 d . . .
Cl9 Cl 0.3863(11) 0.3816(5) 0.0592(3) 0.154(5) Uani 1 1 d . . .
Cl10 Cl 0.1340(9) 0.3836(4) 0.0664(2) 0.127(4) Uani 1 1 d . . .
P1 P 0.1327(5) 1.0672(3) 0.09755(16) 0.0403(18) Uani 1 1 d . . .
P2 P 0.4183(5) 1.0669(3) 0.09228(16) 0.0372(18) Uani 1 1 d . . .
P3 P 0.1252(6) 0.6761(3) 0.08420(17) 0.049(2) Uani 1 1 d . . .
P4 P 0.4120(6) 0.6796(3) 0.08047(17) 0.051(2) Uani 1 1 d . . .
P5 P 0.2423(6) 0.3843(4) 0.23692(17) 0.0497(19) Uani 1 1 d . . .
P6 P 0.5279(5) 0.3740(3) 0.23098(16) 0.0414(18) Uani 1 1 d . . .
O1 O 0.2191(13) 1.0277(8) 0.0064(4) 0.046(4) Uani 1 1 d . . .
O2 O 0.2148(16) 0.7538(8) -0.0019(4) 0.071(6) Uani 1 1 d . . .
O3 O 0.3354(18) 0.1805(9) 0.2011(4) 0.084(7) Uani 1 1 d . . .
C1 C 0.2361(18) 1.0138(11) 0.0342(6) 0.028(6) Uani 1 1 d U . .
C2 C 0.2361(19) 0.7554(12) 0.0272(7) 0.040(6) Uani 1 1 d U . .
C3 C 0.336(2) 0.2436(16) 0.2012(6) 0.053(7) Uani 1 1 d U . .
C4 C 0.3442(19) 1.1517(13) 0.1053(6) 0.053(7) Uani 1 1 d U . .
H4A H 0.3944 1.1729 0.1247 0.064 Uiso 1 1 calc R . .
H4B H 0.3459 1.1911 0.0874 0.064 Uiso 1 1 calc R . .
C5 C 0.227(2) 1.1504(14) 0.1137(7) 0.069(8) Uani 1 1 d U . .
H5A H 0.1878 1.2000 0.1058 0.083 Uiso 1 1 calc R . .
H5B H 0.2307 1.1501 0.1381 0.083 Uiso 1 1 calc R . .
C6 C 0.020(2) 1.1144(16) 0.0685(7) 0.072(8) Uani 1 1 d U . .
C7 C 0.114(3) 1.1720(19) 0.0454(8) 0.118(12) Uani 1 1 d U . .
H7A H 0.1728 1.1376 0.0365 0.177 Uiso 1 1 calc R . .
H7B H 0.1556 1.2116 0.0599 0.177 Uiso 1 1 calc R . .
H7C H 0.0661 1.1983 0.0272 0.177 Uiso 1 1 calc R . .
C8 C -0.0514(19) 1.1779(12) 0.0804(6) 0.051(7) Uani 1 1 d U . .
H8A H -0.1003 1.2018 0.0617 0.077 Uiso 1 1 calc R . .
H8B H 0.0016 1.2178 0.0914 0.077 Uiso 1 1 calc R . .
H8C H -0.1032 1.1567 0.0961 0.077 Uiso 1 1 calc R . .
C9 C -0.019(3) 1.068(2) 0.0409(8) 0.117(12) Uani 1 1 d U . .
H9A H -0.0899 1.0385 0.0453 0.176 Uiso 1 1 calc R . .
H9B H 0.0443 1.0318 0.0364 0.176 Uiso 1 1 calc R . .
H9C H -0.0386 1.1025 0.0217 0.176 Uiso 1 1 calc R . .
C10 C 0.0554(17) 1.0405(11) 0.1356(5) 0.034(6) Uani 1 1 d U . .
C11 C -0.006(2) 1.1083(13) 0.1511(6) 0.063(8) Uani 1 1 d U . .
H11A H -0.0914 1.1069 0.1437 0.095 Uiso 1 1 calc R . .
H11B H 0.0276 1.1582 0.1443 0.095 Uiso 1 1 calc R . .
H11C H 0.0065 1.1037 0.1752 0.095 Uiso 1 1 calc R . .
C12 C -0.038(2) 0.9751(16) 0.1275(7) 0.095(10) Uani 1 1 d U . .
H12A H -0.0037 0.9342 0.1143 0.143 Uiso 1 1 calc R . .
H12B H -0.1085 0.9974 0.1149 0.143 Uiso 1 1 calc R . .
H12C H -0.0595 0.9521 0.1480 0.143 Uiso 1 1 calc R . .
C13 C 0.150(3) 1.0076(18) 0.1614(7) 0.105(11) Uani 1 1 d U . .
H13A H 0.1217 1.0101 0.1832 0.157 Uiso 1 1 calc R . .
H13B H 0.2233 1.0388 0.1614 0.157 Uiso 1 1 calc R . .
H13C H 0.1670 0.9528 0.1560 0.157 Uiso 1 1 calc R . .
C14 C 0.511(3) 1.1071(17) 0.0601(8) 0.086(9) Uani 1 1 d U . .
C15 C 0.5739(18) 1.1811(11) 0.0692(6) 0.043(6) Uani 1 1 d U . .
H15A H 0.6018 1.2048 0.0495 0.064 Uiso 1 1 calc R . .
H15B H 0.6422 1.1702 0.0855 0.064 Uiso 1 1 calc R . .
H15C H 0.5195 1.2176 0.0787 0.064 Uiso 1 1 calc R . .
C16 C 0.463(3) 1.095(2) 0.0277(9) 0.130(13) Uani 1 1 d U . .
H16A H 0.3765 1.1014 0.0259 0.195 Uiso 1 1 calc R . .
H16B H 0.4819 1.0411 0.0209 0.195 Uiso 1 1 calc R . .
H16C H 0.4972 1.1326 0.0132 0.195 Uiso 1 1 calc R . .
C17 C 0.617(3) 1.042(2) 0.0553(9) 0.148(15) Uani 1 1 d U . .
H17A H 0.5815 0.9902 0.0502 0.221 Uiso 1 1 calc R . .
H17B H 0.6717 1.0385 0.0757 0.221 Uiso 1 1 calc R . .
H17C H 0.6619 1.0585 0.0371 0.221 Uiso 1 1 calc R . .
C18 C 0.5292(19) 1.0403(12) 0.1286(6) 0.044(6) Uani 1 1 d U . .
C19 C 0.457(2) 1.0287(16) 0.1584(7) 0.086(9) Uani 1 1 d U . .
H19A H 0.4197 0.9764 0.1572 0.129 Uiso 1 1 calc R . .
H19B H 0.3943 1.0690 0.1579 0.129 Uiso 1 1 calc R . .
H19C H 0.5096 1.0333 0.1790 0.129 Uiso 1 1 calc R . .
C20 C 0.589(2) 0.9660(15) 0.1215(7) 0.086(9) Uani 1 1 d U . .
H20A H 0.6261 0.9432 0.1421 0.129 Uiso 1 1 calc R . .
H20B H 0.6497 0.9764 0.1066 0.129 Uiso 1 1 calc R . .
H20C H 0.5298 0.9291 0.1109 0.129 Uiso 1 1 calc R . .
C21 C 0.618(2) 1.1047(14) 0.1401(7) 0.070(8) Uani 1 1 d U . .
H21A H 0.6530 1.0936 0.1627 0.105 Uiso 1 1 calc R . .
H21B H 0.5774 1.1557 0.1395 0.105 Uiso 1 1 calc R . .
H21C H 0.6815 1.1064 0.1254 0.105 Uiso 1 1 calc R . .
C22 C 0.212(2) 0.5881(15) 0.0952(7) 0.074(8) Uani 1 1 d U . .
H22A H 0.2083 0.5778 0.1190 0.089 Uiso 1 1 calc R . .
H22B H 0.1727 0.5433 0.0829 0.089 Uiso 1 1 calc R . .
C23 C 0.333(2) 0.5880(14) 0.0895(7) 0.067(8) Uani 1 1 d U . .
H23A H 0.3404 0.5517 0.0708 0.080 Uiso 1 1 calc R . .
H23B H 0.3781 0.5640 0.1091 0.080 Uiso 1 1 calc R . .
C24 C 0.044(2) 0.6912(16) 0.1209(8) 0.080(9) Uani 1 1 d U . .
C25 C -0.061(3) 0.7529(19) 0.1133(8) 0.125(13) Uani 1 1 d U . .
H25A H -0.1063 0.7567 0.1324 0.187 Uiso 1 1 calc R . .
H25B H -0.1131 0.7357 0.0939 0.187 Uiso 1 1 calc R . .
H25C H -0.0268 0.8045 0.1089 0.187 Uiso 1 1 calc R . .
C26 C 0.125(3) 0.721(2) 0.1496(8) 0.126(13) Uani 1 1 d U . .
H26A H 0.1464 0.7760 0.1454 0.190 Uiso 1 1 calc R . .
H26B H 0.1969 0.6889 0.1525 0.190 Uiso 1 1 calc R . .
H26C H 0.0841 0.7188 0.1697 0.190 Uiso 1 1 calc R . .
C27 C -0.0155(19) 0.6233(12) 0.1352(6) 0.054(7) Uani 1 1 d U . .
H27A H 0.0438 0.5826 0.1418 0.081 Uiso 1 1 calc R . .
H27B H -0.0766 0.6018 0.1187 0.081 Uiso 1 1 calc R . .
H27C H -0.0528 0.6406 0.1547 0.081 Uiso 1 1 calc R . .
C28 C 0.015(2) 0.6393(14) 0.0490(7) 0.062(8) Uani 1 1 d U . .
C29 C -0.064(3) 0.7045(19) 0.0350(9) 0.126(13) Uani 1 1 d U . .
H29A H -0.1038 0.7286 0.0528 0.189 Uiso 1 1 calc R . .
H29B H -0.1240 0.6833 0.0182 0.189 Uiso 1 1 calc R . .
H29C H -0.0162 0.7442 0.0251 0.189 Uiso 1 1 calc R . .
C30 C -0.069(2) 0.5768(13) 0.0589(6) 0.060(7) Uani 1 1 d U . .
H30A H -0.1159 0.5980 0.0759 0.091 Uiso 1 1 calc R . .
H30B H -0.0234 0.5311 0.0678 0.091 Uiso 1 1 calc R . .
H30C H -0.1229 0.5608 0.0396 0.091 Uiso 1 1 calc R . .
C31 C 0.078(3) 0.600(2) 0.0228(9) 0.143(14) Uani 1 1 d U . .
H31A H 0.1289 0.5580 0.0327 0.215 Uiso 1 1 calc R . .
H31B H 0.1278 0.6393 0.0128 0.215 Uiso 1 1 calc R . .
H31C H 0.0196 0.5787 0.0057 0.215 Uiso 1 1 calc R . .
C32 C 0.500(2) 0.6464(14) 0.0450(7) 0.058(7) Uani 1 1 d U . .
C33 C 0.596(3) 0.712(2) 0.0438(10) 0.159(16) Uani 1 1 d U . .
H33A H 0.6168 0.7175 0.0211 0.239 Uiso 1 1 calc R . .
H33B H 0.6672 0.6981 0.0585 0.239 Uiso 1 1 calc R . .
H33C H 0.5641 0.7623 0.0509 0.239 Uiso 1 1 calc R . .
C34 C 0.567(2) 0.5757(16) 0.0485(7) 0.091(10) Uani 1 1 d U . .
H34A H 0.5133 0.5309 0.0498 0.137 Uiso 1 1 calc R . .
H34B H 0.6226 0.5783 0.0687 0.137 Uiso 1 1 calc R . .
H34C H 0.6121 0.5692 0.0294 0.137 Uiso 1 1 calc R . .
C35 C 0.428(4) 0.656(3) 0.0155(11) 0.183(18) Uani 1 1 d U . .
H35A H 0.4683 0.6903 0.0008 0.275 Uiso 1 1 calc R . .
H35B H 0.3524 0.6798 0.0198 0.275 Uiso 1 1 calc R . .
H35C H 0.4132 0.6045 0.0049 0.275 Uiso 1 1 calc R . .
C36 C 0.521(3) 0.6958(19) 0.1194(9) 0.096(10) Uani 1 1 d U . .
C37 C 0.576(4) 0.765(3) 0.1164(11) 0.20(2) Uani 1 1 d U . .
H37A H 0.5183 0.8044 0.1078 0.295 Uiso 1 1 calc R . .
H37B H 0.6372 0.7587 0.1011 0.295 Uiso 1 1 calc R . .
H37C H 0.6142 0.7812 0.1381 0.295 Uiso 1 1 calc R . .
C38 C 0.450(3) 0.697(2) 0.1479(9) 0.144(15) Uani 1 1 d U . .
H38A H 0.4838 0.7352 0.1642 0.217 Uiso 1 1 calc R . .
H38B H 0.4506 0.6444 0.1579 0.217 Uiso 1 1 calc R . .
H38C H 0.3674 0.7118 0.1403 0.217 Uiso 1 1 calc R . .
C39 C 0.611(2) 0.6248(13) 0.1256(6) 0.071(9) Uani 1 1 d . . .
H39A H 0.6500 0.6150 0.1056 0.107 Uiso 1 1 calc R . .
H39B H 0.5679 0.5775 0.1312 0.107 Uiso 1 1 calc R . .
H39C H 0.6717 0.6379 0.1439 0.107 Uiso 1 1 calc R . .
C40 C 0.352(3) 0.4125(17) 0.2729(7) 0.104(12) Uani 1 1 d . . .
H40A H 0.3549 0.4707 0.2745 0.124 Uiso 1 1 calc R . .
H40B H 0.3233 0.3923 0.2934 0.124 Uiso 1 1 calc R . .
C41 C 0.470(2) 0.3840(16) 0.2710(7) 0.081(9) Uani 1 1 d U . .
H41A H 0.4755 0.3316 0.2817 0.098 Uiso 1 1 calc R . .
H41B H 0.5250 0.4192 0.2848 0.098 Uiso 1 1 calc R . .
C42 C 0.140(2) 0.4720(13) 0.2342(6) 0.054(7) Uani 1 1 d U . .
C43 C 0.202(2) 0.5413(16) 0.2198(7) 0.091(10) Uani 1 1 d U . .
H43A H 0.2205 0.5282 0.1975 0.137 Uiso 1 1 calc R . .
H43B H 0.2762 0.5530 0.2338 0.137 Uiso 1 1 calc R . .
H43C H 0.1499 0.5875 0.2189 0.137 Uiso 1 1 calc R . .
C44 C 0.0315(19) 0.4566(14) 0.2107(6) 0.061(7) Uani 1 1 d U . .
H44A H -0.0174 0.4164 0.2200 0.091 Uiso 1 1 calc R . .
H44B H 0.0554 0.4381 0.1896 0.091 Uiso 1 1 calc R . .
H44C H -0.0145 0.5053 0.2071 0.091 Uiso 1 1 calc R . .
C45 C 0.105(2) 0.5018(16) 0.2666(7) 0.085(9) Uani 1 1 d U . .
H45A H 0.0798 0.5569 0.2642 0.128 Uiso 1 1 calc R . .
H45B H 0.1737 0.4981 0.2835 0.128 Uiso 1 1 calc R . .
H45C H 0.0396 0.4699 0.2733 0.128 Uiso 1 1 calc R . .
C46 C 0.162(2) 0.2971(13) 0.2548(6) 0.053(7) Uani 1 1 d U . .
C47 C 0.088(3) 0.2576(19) 0.2285(8) 0.114(12) Uani 1 1 d U . .
H47A H 0.0904 0.2007 0.2325 0.170 Uiso 1 1 calc R . .
H47B H 0.1177 0.2691 0.2073 0.170 Uiso 1 1 calc R . .
H47C H 0.0058 0.2764 0.2281 0.170 Uiso 1 1 calc R . .
C48 C 0.083(3) 0.3222(18) 0.2808(8) 0.108(11) Uani 1 1 d U . .
H48A H 0.0406 0.2761 0.2882 0.162 Uiso 1 1 calc R . .
H48B H 0.0247 0.3610 0.2713 0.162 Uiso 1 1 calc R . .
H48C H 0.1316 0.3455 0.2997 0.162 Uiso 1 1 calc R . .
C49 C 0.252(3) 0.2446(19) 0.2726(8) 0.119(12) Uani 1 1 d U . .
H49A H 0.2218 0.2249 0.2928 0.179 Uiso 1 1 calc R . .
H49B H 0.3260 0.2739 0.2785 0.179 Uiso 1 1 calc R . .
H49C H 0.2678 0.2001 0.2584 0.179 Uiso 1 1 calc R . .
C50 C 0.639(2) 0.2879(15) 0.2385(7) 0.069(8) Uani 1 1 d U . .
C51 C 0.733(2) 0.2860(15) 0.2126(7) 0.075(9) Uani 1 1 d U . .
H51A H 0.8084 0.2646 0.2231 0.113 Uiso 1 1 calc R . .
H51B H 0.7460 0.3396 0.2048 0.113 Uiso 1 1 calc R . .
H51C H 0.7032 0.2527 0.1939 0.113 Uiso 1 1 calc R . .
C52 C 0.713(3) 0.2917(17) 0.2723(8) 0.101(11) Uani 1 1 d U . .
H52A H 0.6627 0.2772 0.2895 0.151 Uiso 1 1 calc R . .
H52B H 0.7433 0.3453 0.2762 0.151 Uiso 1 1 calc R . .
H52C H 0.7799 0.2549 0.2727 0.151 Uiso 1 1 calc R . .
C53 C 0.584(3) 0.2087(17) 0.2327(8) 0.105(11) Uani 1 1 d U . .
H53A H 0.6469 0.1692 0.2317 0.157 Uiso 1 1 calc R . .
H53B H 0.5324 0.2090 0.2118 0.157 Uiso 1 1 calc R . .
H53C H 0.5370 0.1958 0.2508 0.157 Uiso 1 1 calc R . .
C54 C 0.6172(18) 0.4644(12) 0.2257(6) 0.042(6) Uani 1 1 d U . .
C55 C 0.669(2) 0.4679(13) 0.1933(6) 0.056(7) Uani 1 1 d U . .
H55A H 0.7134 0.5171 0.1919 0.084 Uiso 1 1 calc R . .
H55B H 0.6046 0.4656 0.1751 0.084 Uiso 1 1 calc R . .
H55C H 0.7228 0.4231 0.1916 0.084 Uiso 1 1 calc R . .
C56 C 0.539(2) 0.5366(15) 0.2312(7) 0.082(9) Uani 1 1 d U . .
H56A H 0.5887 0.5838 0.2337 0.123 Uiso 1 1 calc R . .
H56B H 0.4988 0.5287 0.2511 0.123 Uiso 1 1 calc R . .
H56C H 0.4788 0.5430 0.2121 0.123 Uiso 1 1 calc R . .
C57 C 0.725(2) 0.4760(16) 0.2535(7) 0.089(10) Uani 1 1 d U . .
H57A H 0.7667 0.4258 0.2577 0.133 Uiso 1 1 calc R . .
H57B H 0.6948 0.4943 0.2739 0.133 Uiso 1 1 calc R . .
H57C H 0.7802 0.5152 0.2462 0.133 Uiso 1 1 calc R . .
C58 C 0.736(3) 0.381(2) 0.1079(9) 0.120(12) Uani 1 1 d U . .
H58A H 0.7007 0.4303 0.1148 0.143 Uiso 1 1 calc R . .
H58B H 0.6826 0.3372 0.1129 0.143 Uiso 1 1 calc R . .
C59 C 0.2750(17) 0.3742(12) 0.0867(6) 0.052(8) Uani 1 1 d . . .
H59A H 0.2820 0.3226 0.0981 0.062 Uiso 1 1 calc R . .
H59B H 0.2879 0.4159 0.1038 0.062 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'
Cl Cl 0.1484 0.1585 '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'
P P 0.1023 0.0942 '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 Ru1 P1 93.0(7) . . ?
C1 Ru1 P2 93.6(6) . . ?
P1 Ru1 P2 86.3(2) . . ?
C1 Ru1 Cl3 85.0(6) . . ?
P1 Ru1 Cl3 95.4(2) . . ?
P2 Ru1 Cl3 177.9(2) . . ?
C1 Ru1 Cl2 85.3(7) . . ?
P1 Ru1 Cl2 178.1(2) . . ?
P2 Ru1 Cl2 94.7(2) . . ?
Cl3 Ru1 Cl2 83.64(19) . . ?
C1 Ru1 Cl1 154.8(6) . . ?
P1 Ru1 Cl1 105.6(2) . . ?
P2 Ru1 Cl1 104.2(2) . . ?
Cl3 Ru1 Cl1 76.7(2) . . ?
Cl2 Ru1 Cl1 75.8(2) . . ?
C2 Ru2 P4 94.6(7) . . ?
C2 Ru2 P3 93.6(7) . . ?
P4 Ru2 P3 86.2(2) . . ?
C2 Ru2 Cl3 84.9(7) . . ?
P4 Ru2 Cl3 178.8(2) . . ?
P3 Ru2 Cl3 95.0(2) . . ?
C2 Ru2 Cl2 84.1(7) . . ?
P4 Ru2 Cl2 95.1(2) . . ?
P3 Ru2 Cl2 177.5(2) . . ?
Cl3 Ru2 Cl2 83.75(19) . . ?
C2 Ru2 Cl1 154.2(7) . . ?
P4 Ru2 Cl1 103.3(2) . . ?
P3 Ru2 Cl1 105.9(2) . . ?
Cl3 Ru2 Cl1 76.8(2) . . ?
Cl2 Ru2 Cl1 76.0(2) . . ?
C3 Ru3 P6 98.9(7) . . ?
C3 Ru3 P5 90.9(8) . . ?
P6 Ru3 P5 87.1(2) . . ?
C3 Ru3 Cl5 80.7(7) . . ?
P6 Ru3 Cl5 178.4(2) . . ?
P5 Ru3 Cl5 91.4(2) . . ?
C3 Ru3 Cl4 160.3(8) . . ?
P6 Ru3 Cl4 96.6(2) . . ?
P5 Ru3 Cl4 102.1(3) . . ?
Cl5 Ru3 Cl4 84.2(2) . . ?
C3 Ru3 Cl6 86.5(8) . . ?
P6 Ru3 Cl6 90.1(2) . . ?
P5 Ru3 Cl6 175.9(2) . . ?
Cl5 Ru3 Cl6 91.4(2) . . ?
Cl4 Ru3 Cl6 81.2(2) . . ?
Ru2 Cl1 Ru1 83.52(18) . . ?
Ru2 Cl2 Ru1 86.4(2) . . ?
Ru2 Cl3 Ru1 86.4(2) . . ?
C6 P1 C5 103.4(12) . . ?
C6 P1 C10 106.2(11) . . ?
C5 P1 C10 100.9(11) . . ?
C6 P1 Ru1 118.1(10) . . ?
C5 P1 Ru1 106.0(8) . . ?
C10 P1 Ru1 119.5(6) . . ?
C4 P2 C18 104.8(11) . . ?
C4 P2 C14 103.1(12) . . ?
C18 P2 C14 105.0(12) . . ?
C4 P2 Ru1 104.9(8) . . ?
C18 P2 Ru1 117.5(7) . . ?
C14 P2 Ru1 119.6(10) . . ?
C22 P3 C24 102.6(13) . . ?
C22 P3 C28 102.0(12) . . ?
C24 P3 C28 108.2(13) . . ?
C22 P3 Ru2 107.4(9) . . ?
C24 P3 Ru2 119.0(9) . . ?
C28 P3 Ru2 115.5(9) . . ?
C23 P4 C36 103.7(13) . . ?
C23 P4 C32 101.5(11) . . ?
C36 P4 C32 109.0(13) . . ?
C23 P4 Ru2 105.4(8) . . ?
C36 P4 Ru2 116.0(10) . . ?
C32 P4 Ru2 118.9(8) . . ?
C40 P5 C42 101.2(11) . . ?
C40 P5 C46 101.5(14) . . ?
C42 P5 C46 108.8(11) . . ?
C40 P5 Ru3 106.1(10) . . ?
C42 P5 Ru3 121.5(8) . . ?
C46 P5 Ru3 114.7(8) . . ?
C41 P6 C54 106.0(12) . . ?
C41 P6 C50 102.6(13) . . ?
C54 P6 C50 106.9(10) . . ?
C41 P6 Ru3 104.3(9) . . ?
C54 P6 Ru3 118.3(7) . . ?
C50 P6 Ru3 117.0(8) . . ?
O1 C1 Ru1 170.6(18) . . ?
O2 C2 Ru2 169.7(18) . . ?
O3 C3 Ru3 167(2) . . ?
C5 C4 P2 123.2(18) . . ?
C4 C5 P1 116.6(19) . . ?
C9 C6 C8 123(3) . . ?
C9 C6 C7 92(2) . . ?
C8 C6 C7 99(2) . . ?
C9 C6 P1 114(2) . . ?
C8 C6 P1 119(2) . . ?
C7 C6 P1 99.4(16) . . ?
C11 C10 C13 108(2) . . ?
C11 C10 C12 107.9(18) . . ?
C13 C10 C12 107(2) . . ?
C11 C10 P1 115.1(15) . . ?
C13 C10 P1 107.2(16) . . ?
C12 C10 P1 110.9(16) . . ?
C16 C14 C15 120(3) . . ?
C16 C14 C17 90(3) . . ?
C15 C14 C17 105(2) . . ?
C16 C14 P2 115(2) . . ?
C15 C14 P2 115(2) . . ?
C17 C14 P2 108(2) . . ?
C20 C18 C21 112(2) . . ?
C20 C18 C19 110(2) . . ?
C21 C18 C19 104(2) . . ?
C20 C18 P2 109.2(17) . . ?
C21 C18 P2 115.4(16) . . ?
C19 C18 P2 106.4(16) . . ?
C23 C22 P3 118(2) . . ?
C22 C23 P4 121.9(19) . . ?
C27 C24 C26 103(3) . . ?
C27 C24 C25 104(2) . . ?
C26 C24 C25 108(3) . . ?
C27 C24 P3 119(2) . . ?
C26 C24 P3 111(2) . . ?
C25 C24 P3 111(2) . . ?
C29 C28 C31 112(3) . . ?
C29 C28 C30 105(2) . . ?
C31 C28 C30 104(2) . . ?
C29 C28 P3 111(2) . . ?
C31 C28 P3 111(2) . . ?
C30 C28 P3 114.1(19) . . ?
C35 C32 C34 116(3) . . ?
C35 C32 C33 103(3) . . ?
C34 C32 C33 104(2) . . ?
C35 C32 P4 109(2) . . ?
C34 C32 P4 119(2) . . ?
C33 C32 P4 103(2) . . ?
C37 C36 C38 111(3) . . ?
C37 C36 C39 112(3) . . ?
C38 C36 C39 106(3) . . ?
C37 C36 P4 108(3) . . ?
C38 C36 P4 107(2) . . ?
C39 C36 P4 112(2) . . ?
C41 C40 P5 114(2) . . ?
C40 C41 P6 120(2) . . ?
C44 C42 C45 110(2) . . ?
C44 C42 C43 106(2) . . ?
C45 C42 C43 105(2) . . ?
C44 C42 P5 110.8(16) . . ?
C45 C42 P5 115.5(18) . . ?
C43 C42 P5 109.3(17) . . ?
C47 C46 C49 113(2) . . ?
C47 C46 C48 108(2) . . ?
C49 C46 C48 105(2) . . ?
C47 C46 P5 110(2) . . ?
C49 C46 P5 109.0(18) . . ?
C48 C46 P5 112.7(18) . . ?
C53 C50 C52 111(2) . . ?
C53 C50 C51 100(2) . . ?
C52 C50 C51 105(2) . . ?
C53 C50 P6 113.9(19) . . ?
C52 C50 P6 113.1(19) . . ?
C51 C50 P6 112.6(18) . . ?
C55 C54 C56 112.3(19) . . ?
C55 C54 C57 106.3(19) . . ?
C56 C54 C57 102.0(19) . . ?
C55 C54 P6 113.6(15) . . ?
C56 C54 P6 108.2(15) . . ?
C57 C54 P6 114.0(16) . . ?
Cl7 C58 Cl8 115(2) . . ?
Cl10 C59 Cl9 111.7(15) . . ?
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 C1 1.83(2) . ?
Ru1 P1 2.379(6) . ?
Ru1 P2 2.382(6) . ?
Ru1 Cl3 2.477(6) . ?
Ru1 Cl2 2.479(6) . ?
Ru1 Cl1 2.548(6) . ?
Ru2 C2 1.76(3) . ?
Ru2 P4 2.369(6) . ?
Ru2 P3 2.401(7) . ?
Ru2 Cl3 2.475(6) . ?
Ru2 Cl2 2.476(6) . ?
Ru2 Cl1 2.543(6) . ?
Ru3 C3 1.88(3) . ?
Ru3 P6 2.368(6) . ?
Ru3 P5 2.369(7) . ?
Ru3 Cl5 2.452(6) . ?
Ru3 Cl4 2.473(6) . ?
Ru3 Cl6 2.478(6) . ?
Cl7 C58 1.68(3) . ?
Cl8 C58 1.69(3) . ?
Cl9 C59 1.78(2) . ?
Cl10 C59 1.72(2) . ?
P1 C6 1.83(3) . ?
P1 C5 1.85(2) . ?
P1 C10 1.91(2) . ?
P2 C4 1.78(2) . ?
P2 C18 1.89(2) . ?
P2 C14 1.89(3) . ?
P3 C22 1.82(2) . ?
P3 C24 1.86(3) . ?
P3 C28 1.90(3) . ?
P4 C23 1.85(2) . ?
P4 C36 1.92(3) . ?
P4 C32 1.92(3) . ?
P5 C40 1.88(2) . ?
P5 C42 1.88(2) . ?
P5 C46 1.92(2) . ?
P6 C41 1.83(3) . ?
P6 C54 1.86(2) . ?
P6 C50 1.93(3) . ?
O1 C1 1.15(2) . ?
O2 C2 1.19(2) . ?
O3 C3 1.07(2) . ?
C4 C5 1.40(3) . ?
C6 C9 1.40(4) . ?
C6 C8 1.46(3) . ?
C6 C7 1.79(4) . ?
C10 C11 1.52(3) . ?
C10 C13 1.52(3) . ?
C10 C12 1.54(3) . ?
C14 C16 1.39(4) . ?
C14 C15 1.47(3) . ?
C14 C17 1.66(4) . ?
C18 C20 1.47(3) . ?
C18 C21 1.53(3) . ?
C18 C19 1.55(3) . ?
C22 C23 1.41(3) . ?
C24 C27 1.48(3) . ?
C24 C26 1.50(4) . ?
C24 C25 1.58(4) . ?
C28 C29 1.50(4) . ?
C28 C31 1.50(4) . ?
C28 C30 1.51(3) . ?
C32 C35 1.38(4) . ?
C32 C34 1.42(3) . ?
C32 C33 1.56(4) . ?
C36 C37 1.34(4) . ?
C36 C38 1.48(4) . ?
C36 C39 1.58(4) . ?
C40 C41 1.43(3) . ?
C42 C44 1.49(3) . ?
C42 C45 1.50(3) . ?
C42 C43 1.52(3) . ?
C46 C47 1.45(3) . ?
C46 C49 1.48(3) . ?
C46 C48 1.52(3) . ?
C50 C53 1.49(3) . ?
C50 C52 1.53(3) . ?
C50 C51 1.57(3) . ?
C54 C55 1.50(3) . ?
C54 C56 1.54(3) . ?
C54 C57 1.58(3) . ?
