# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_NT_06513

_audit_creation_date             2013-06-12T11:54:46-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C56 H51 Cl O2 P4 Ru, C H2 Cl2'
_chemical_formula_sum            'C57 H53 Cl3 O2 P4 Ru'
_chemical_formula_weight         1101.29
_chemical_compound_source        'synthesis as described'
_chemical_absolute_configuration ad

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C c'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_Int_Tables_number      9
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'

_cell_length_a                   22.6782(6)
_cell_length_b                   13.3919(3)
_cell_length_c                   16.9067(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.1390(10)
_cell_angle_gamma                90
_cell_volume                     5019.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    19647
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      27.485
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2264
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_absorpt_correction_T_min  0.8802
_exptl_absorpt_correction_T_max  0.9215

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_ub_11      0.286719E-1
_diffrn_orient_matrix_ub_12      0.205367E-1
_diffrn_orient_matrix_ub_13      0.507505E-1
_diffrn_orient_matrix_ub_21      0.317145E-1
_diffrn_orient_matrix_ub_22      0.133891E-1
_diffrn_orient_matrix_ub_23      -0.317521E-1
_diffrn_orient_matrix_ub_31      -0.143686E-1
_diffrn_orient_matrix_ub_32      0.705329E-1
_diffrn_orient_matrix_ub_33      -0.87493E-2
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_av_unetI/netI     0.0829
_diffrn_reflns_number            34498
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.78
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_reflns_number_total             11095
_reflns_number_gt                8097
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 There is disorder in the organic ligand resulting in one atom being NPD and
 the ligand being tightly constrained by the following:

DFIX 1.20 0.005 C5 C6
DFIX 1.54 0.005 C6 C7
SIMU 0.01 C5 C6 C7
DELU 0.01 C5 C6 C7

 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0383P)²+19.7769P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         11095
_refine_ls_number_parameters     606
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.053
_refine_ls_wR_factor_ref         0.1184
_refine_ls_wR_factor_gt          0.1037
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.005
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.48(5)
_refine_diff_density_max         1.193
_refine_diff_density_min         -1.032
_refine_diff_density_rms         0.102

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
O O 0.0106 0.006 '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'

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
C1 C 0.9800(4) 0.3161(7) 0.3812(5) 0.022(2) Uani 1 1 d . . .
H1A H 1.0213 0.3421 0.4019 0.027 Uiso 1 1 calc R . .
H1B H 0.9532 0.3457 0.4141 0.027 Uiso 1 1 calc R . .
C2 C 0.9804(4) 0.2048(7) 0.3908(5) 0.032(2) Uani 1 1 d . . .
H2A H 0.9409 0.1835 0.4014 0.039 Uiso 1 1 calc R . .
H2B H 1.0118 0.1865 0.4388 0.039 Uiso 1 1 calc R . .
C3 C 1.0315(4) 0.1893(7) 0.0165(5) 0.028(2) Uani 1 1 d . . .
H3A H 1.0579 0.1589 -0.0166 0.033 Uiso 1 1 calc R . .
H3B H 0.9899 0.165 -0.0045 0.033 Uiso 1 1 calc R . .
C4 C 1.0329(4) 0.3038(7) 0.0084(5) 0.029(2) Uani 1 1 d . . .
H4A H 1.0026 0.3242 -0.0399 0.035 Uiso 1 1 calc R . .
H4B H 1.0731 0.3241 -0.0003 0.035 Uiso 1 1 calc R . .
C5 C 0.9350(3) 0.2265(5) 0.1233(4) 0.0364(16) Uani 1 1 d DU . .
C6 C 0.8933(3) 0.2052(5) 0.0763(4) 0.0243(15) Uani 1 1 d DU . .
C7 C 0.8285(2) 0.1839(5) 0.0297(3) 0.0311(13) Uani 1 1 d DU . .
C8 C 0.7443(3) 0.2238(6) -0.0762(5) 0.052(2) Uani 1 1 d . . .
H8A H 0.7416 0.1604 -0.1057 0.078 Uiso 1 1 calc R . .
H8B H 0.7304 0.2783 -0.1142 0.078 Uiso 1 1 calc R . .
H8C H 0.7189 0.2206 -0.036 0.078 Uiso 1 1 calc R . .
C111 C 0.9672(4) 0.4922(6) 0.2838(5) 0.026(2) Uani 1 1 d . . .
C112 C 0.9206(4) 0.5607(6) 0.2839(5) 0.026(2) Uani 1 1 d . . .
H112 H 0.8807 0.5368 0.2809 0.032 Uiso 1 1 calc R . .
C113 C 0.9309(4) 0.6598(7) 0.2883(5) 0.035(2) Uani 1 1 d . . .
H113 H 0.899 0.7049 0.2903 0.042 Uiso 1 1 calc R . .
C114 C 0.9878(5) 0.6952(7) 0.2897(5) 0.037(2) Uani 1 1 d . . .
H114 H 0.9948 0.765 0.288 0.045 Uiso 1 1 calc R . .
C115 C 1.0358(5) 0.6276(7) 0.2937(5) 0.041(3) Uani 1 1 d . . .
H115 H 1.0758 0.6515 0.2975 0.049 Uiso 1 1 calc R . .
C116 C 1.0246(4) 0.5267(7) 0.2921(5) 0.034(2) Uani 1 1 d . . .
H116 H 1.0571 0.4808 0.2968 0.041 Uiso 1 1 calc R . .
C121 C 0.8712(4) 0.3451(6) 0.2522(6) 0.027(2) Uani 1 1 d . . .
C122 C 0.8399(4) 0.3024(7) 0.3075(6) 0.033(2) Uani 1 1 d . . .
H122 H 0.8608 0.2767 0.358 0.04 Uiso 1 1 calc R . .
C123 C 0.7781(4) 0.2992(9) 0.2858(6) 0.051(3) Uani 1 1 d . . .
H123 H 0.7564 0.2709 0.3226 0.061 Uiso 1 1 calc R . .
C124 C 0.7473(4) 0.3345(7) 0.2150(6) 0.043(3) Uani 1 1 d . . .
H124 H 0.7045 0.3308 0.2022 0.052 Uiso 1 1 calc R . .
C125 C 0.7781(4) 0.3765(7) 0.1602(6) 0.034(2) Uani 1 1 d . . .
H125 H 0.7569 0.4038 0.1104 0.041 Uiso 1 1 calc R . .
C126 C 0.8385(4) 0.3775(6) 0.1794(6) 0.033(2) Uani 1 1 d . . .
H126 H 0.8597 0.402 0.1406 0.039 Uiso 1 1 calc R . .
C211 C 1.0616(3) 0.0540(6) 0.3421(5) 0.0239(19) Uani 1 1 d . . .
C212 C 1.0637(4) -0.0413(7) 0.3061(5) 0.029(2) Uani 1 1 d . . .
H212 H 1.0321 -0.0662 0.2649 0.034 Uiso 1 1 calc R . .
C213 C 1.1178(4) -0.0968(6) 0.3374(6) 0.030(2) Uani 1 1 d . . .
H213 H 1.1219 -0.1606 0.3145 0.036 Uiso 1 1 calc R . .
C214 C 1.1621(4) -0.0656(8) 0.3958(6) 0.041(3) Uani 1 1 d . . .
H214 H 1.197 -0.1057 0.4136 0.049 Uiso 1 1 calc R . .
C215 C 1.1569(4) 0.0256(7) 0.4300(6) 0.036(2) Uani 1 1 d . . .
H215 H 1.1883 0.0478 0.4728 0.043 Uiso 1 1 calc R . .
C216 C 1.1078(4) 0.0859(7) 0.4045(5) 0.034(2) Uani 1 1 d . . .
H216 H 1.1054 0.149 0.4293 0.041 Uiso 1 1 calc R . .
C221 C 0.9331(4) 0.0426(6) 0.2916(6) 0.026(2) Uani 1 1 d . . .
C222 C 0.8860(4) 0.0431(7) 0.2274(6) 0.032(2) Uani 1 1 d . . .
H222 H 0.8846 0.0888 0.184 0.039 Uiso 1 1 calc R . .
C223 C 0.8378(4) -0.0281(8) 0.2268(7) 0.047(3) Uani 1 1 d . . .
H223 H 0.8045 -0.0291 0.182 0.056 Uiso 1 1 calc R . .
C224 C 0.8388(5) -0.0932(8) 0.2883(7) 0.048(3) Uani 1 1 d . . .
H224 H 0.8071 -0.1401 0.2866 0.058 Uiso 1 1 calc R . .
C225 C 0.8860(4) -0.0899(7) 0.3521(6) 0.042(3) Uani 1 1 d . . .
H225 H 0.8866 -0.1334 0.3967 0.05 Uiso 1 1 calc R . .
C226 C 0.9325(4) -0.0258(7) 0.3539(6) 0.040(3) Uani 1 1 d . . .
H226 H 0.9657 -0.0275 0.3987 0.048 Uiso 1 1 calc R . .
C311 C 1.0438(3) 0.0151(6) 0.1121(5) 0.0217(19) Uani 1 1 d . . .
C312 C 0.9833(4) -0.0195(6) 0.1056(5) 0.028(2) Uani 1 1 d . . .
H312 H 0.9513 0.0264 0.1051 0.034 Uiso 1 1 calc R . .
C313 C 0.9720(4) -0.1229(6) 0.1000(5) 0.033(2) Uani 1 1 d . . .
H313 H 0.9318 -0.146 0.0947 0.039 Uiso 1 1 calc R . .
C314 C 1.0163(4) -0.1899(6) 0.1019(5) 0.031(2) Uani 1 1 d . . .
H314 H 1.0073 -0.2592 0.0976 0.038 Uiso 1 1 calc R . .
C315 C 1.0756(4) -0.1569(6) 0.1102(5) 0.034(2) Uani 1 1 d . . .
H315 H 1.1072 -0.2039 0.1125 0.041 Uiso 1 1 calc R . .
C316 C 1.0888(4) -0.0527(6) 0.1152(5) 0.030(2) Uani 1 1 d . . .
H316 H 1.1293 -0.0305 0.1207 0.036 Uiso 1 1 calc R . .
C321 C 1.1385(4) 0.1557(5) 0.1420(5) 0.0179(18) Uani 1 1 d . . .
C322 C 1.1704(4) 0.1214(6) 0.2178(5) 0.026(2) Uani 1 1 d . . .
H322 H 1.15 0.0977 0.2578 0.032 Uiso 1 1 calc R . .
C323 C 1.2353(4) 0.1241(7) 0.2320(6) 0.041(3) Uani 1 1 d . . .
H323 H 1.2578 0.1031 0.2831 0.049 Uiso 1 1 calc R . .
C324 C 1.2654(4) 0.1549(8) 0.1760(7) 0.045(3) Uani 1 1 d . . .
H324 H 1.3082 0.1529 0.1871 0.054 Uiso 1 1 calc R . .
C325 C 1.2330(4) 0.1903(8) 0.1007(6) 0.049(3) Uani 1 1 d . . .
H325 H 1.2531 0.2149 0.0607 0.059 Uiso 1 1 calc R . .
C326 C 1.1690(4) 0.1875(7) 0.0875(6) 0.037(2) Uani 1 1 d . . .
H326 H 1.1466 0.2097 0.0366 0.044 Uiso 1 1 calc R . .
C411 C 1.0775(4) 0.4650(6) 0.1072(5) 0.026(2) Uani 1 1 d . . .
C412 C 1.1281(4) 0.4700(8) 0.1731(6) 0.041(3) Uani 1 1 d . . .
H412 H 1.1296 0.4256 0.2173 0.05 Uiso 1 1 calc R . .
C413 C 1.1729(4) 0.5333(9) 0.1758(7) 0.050(3) Uani 1 1 d . . .
H413 H 1.2056 0.5349 0.2213 0.06 Uiso 1 1 calc R . .
C414 C 1.1716(4) 0.5983(6) 0.1103(7) 0.040(3) Uani 1 1 d . . .
H414 H 1.2037 0.6443 0.1119 0.048 Uiso 1 1 calc R . .
C415 C 1.1240(4) 0.5967(7) 0.0430(6) 0.041(3) Uani 1 1 d . . .
H415 H 1.1236 0.641 -0.001 0.049 Uiso 1 1 calc R . .
C416 C 1.0766(4) 0.5283(6) 0.0413(5) 0.029(2) Uani 1 1 d . . .
H416 H 1.0442 0.5252 -0.0045 0.035 Uiso 1 1 calc R . .
C421 C 0.9533(4) 0.4497(6) 0.0563(5) 0.0217(18) Uani 1 1 d . . .
C422 C 0.9450(4) 0.5419(6) 0.0889(5) 0.0221(19) Uani 1 1 d . . .
H422 H 0.9755 0.5633 0.1332 0.027 Uiso 1 1 calc R . .
C423 C 0.8982(4) 0.6048(6) 0.0646(5) 0.030(2) Uani 1 1 d . . .
H423 H 0.8966 0.6687 0.0885 0.036 Uiso 1 1 calc R . .
C424 C 0.8510(4) 0.5694(7) 0.0006(6) 0.035(2) Uani 1 1 d . . .
H424 H 0.8165 0.6098 -0.0182 0.042 Uiso 1 1 calc R . .
C425 C 0.8554(4) 0.4762(7) -0.0343(6) 0.037(2) Uani 1 1 d . . .
H425 H 0.8242 0.4533 -0.077 0.044 Uiso 1 1 calc R . .
C426 C 0.9063(4) 0.4165(6) -0.0061(5) 0.025(2) Uani 1 1 d . . .
H426 H 0.9089 0.3526 -0.0295 0.03 Uiso 1 1 calc R . .
Cl1 Cl 1.10128(9) 0.29434(16) 0.30454(13) 0.0366(5) Uani 1 1 d . . .
O1 O 0.7966(2) 0.1195(4) 0.0509(3) 0.0550(14) Uani 1 1 d . . .
O2 O 0.80700(19) 0.2417(3) -0.0352(3) 0.0359(10) Uani 1 1 d . . .
P1 P 0.95439(9) 0.35470(15) 0.27551(11) 0.0197(5) Uani 1 1 d . . .
P3 P 1.05673(9) 0.14945(15) 0.12269(12) 0.0213(5) Uani 1 1 d . . .
P4 P 1.01759(9) 0.37105(16) 0.09871(12) 0.0211(5) Uani 1 1 d . . .
P2 P 0.99496(10) 0.13417(16) 0.30071(12) 0.0232(5) Uani 1 1 d . . .
Ru1 Ru 1.00627(5) 0.25270(5) 0.19940(7) 0.01947(9) Uani 1 1 d . . .
Cl2 Cl 1.18752(18) 0.3754(3) -0.0828(3) 0.1003(13) Uani 1 1 d . . .
Cl3 Cl 1.31595(18) 0.3694(3) -0.0202(3) 0.0936(12) Uani 1 1 d . . .
C9 C 1.2427(4) 0.4196(7) -0.0101(7) 0.090(3) Uani 1 1 d . . .
H9A H 1.2349 0.401 0.0434 0.108 Uiso 1 1 calc R . .
H9B H 1.2435 0.4934 -0.0134 0.108 Uiso 1 1 calc R . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.499(14) . ?
C1 P1 1.834(8) . ?
C1 H1A 0.99 . ?
C1 H1B 0.99 . ?
C2 P2 1.880(9) . ?
C2 H2A 0.99 . ?
C2 H2B 0.99 . ?
C3 C4 1.541(15) . ?
C3 P3 1.845(9) . ?
C3 H3A 0.99 . ?
C3 H3B 0.99 . ?
C4 P4 1.868(9) . ?
C4 H4A 0.99 . ?
C4 H4B 0.99 . ?
C5 C6 1.136(5) . ?
C5 Ru1 1.876(6) . ?
C6 C7 1.540(5) . ?
C7 O1 1.226(7) . ?
C7 O2 1.348(7) . ?
C8 O2 1.465(8) . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C111 C116 1.361(11) . ?
C111 C112 1.399(11) . ?
C111 P1 1.865(9) . ?
C112 C113 1.346(12) . ?
C112 H112 0.95 . ?
C113 C114 1.369(13) . ?
C113 H113 0.95 . ?
C114 C115 1.407(13) . ?
C114 H114 0.95 . ?
C115 C116 1.374(12) . ?
C115 H115 0.95 . ?
C116 H116 0.95 . ?
C121 C126 1.366(12) . ?
C121 C122 1.409(13) . ?
C121 P1 1.848(9) . ?
C122 C123 1.371(12) . ?
C122 H122 0.95 . ?
C123 C124 1.339(13) . ?
C123 H123 0.95 . ?
C124 C125 1.392(14) . ?
C124 H124 0.95 . ?
C125 C126 1.340(12) . ?
C125 H125 0.95 . ?
C126 H126 0.95 . ?
C211 C216 1.389(11) . ?
C211 C212 1.418(12) . ?
C211 P2 1.866(8) . ?
C212 C213 1.437(11) . ?
C212 H212 0.95 . ?
C213 C214 1.320(13) . ?
C213 H213 0.95 . ?
C214 C215 1.368(14) . ?
C214 H214 0.95 . ?
C215 C216 1.370(12) . ?
C215 H215 0.95 . ?
C216 H216 0.95 . ?
C221 C222 1.353(12) . ?
C221 C226 1.398(12) . ?
C221 P2 1.846(9) . ?
C222 C223 1.449(13) . ?
C222 H222 0.95 . ?
C223 C224 1.353(14) . ?
C223 H223 0.95 . ?
C224 C225 1.352(13) . ?
C224 H224 0.95 . ?
C225 C226 1.355(13) . ?
C225 H225 0.95 . ?
C226 H226 0.95 . ?
C311 C316 1.359(11) . ?
C311 C312 1.430(10) . ?
C311 P3 1.826(8) . ?
C312 C313 1.407(12) . ?
C312 H312 0.95 . ?
C313 C314 1.342(12) . ?
C313 H313 0.95 . ?
C314 C315 1.394(13) . ?
C314 H314 0.95 . ?
C315 C316 1.426(11) . ?
C315 H315 0.95 . ?
C316 H316 0.95 . ?
C321 C326 1.335(12) . ?
C321 C322 1.409(11) . ?
C321 P3 1.815(8) . ?
C322 C323 1.441(13) . ?
C322 H322 0.95 . ?
C323 C324 1.342(15) . ?
C323 H323 0.95 . ?
C324 C325 1.412(13) . ?
C324 H324 0.95 . ?
C325 C326 1.421(12) . ?
C325 H325 0.95 . ?
C326 H326 0.95 . ?
C411 C416 1.397(11) . ?
C411 C412 1.424(11) . ?
C411 P4 1.834(9) . ?
C412 C413 1.316(13) . ?
C412 H412 0.95 . ?
C413 C414 1.405(14) . ?
C413 H413 0.95 . ?
C414 C415 1.394(12) . ?
C414 H414 0.95 . ?
C415 C416 1.407(12) . ?
C415 H415 0.95 . ?
C416 H416 0.95 . ?
C421 C422 1.382(10) . ?
C421 C426 1.405(11) . ?
C421 P4 1.819(8) . ?
C422 C423 1.350(11) . ?
C422 H422 0.95 . ?
C423 C424 1.433(12) . ?
C423 H423 0.95 . ?
C424 C425 1.392(13) . ?
C424 H424 0.95 . ?
C425 C426 1.402(12) . ?
C425 H425 0.95 . ?
C426 H426 0.95 . ?
Cl1 Ru1 2.550(2) . ?
P1 Ru1 2.354(2) . ?
P3 Ru1 2.351(2) . ?
P4 Ru1 2.379(2) . ?
P2 Ru1 2.388(2) . ?
Cl2 C9 1.667(10) . ?
Cl3 C9 1.833(10) . ?
C9 H9A 0.99 . ?
C9 H9B 0.99 . ?

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
C2 C1 P1 112.3(6) . . ?
C2 C1 H1A 109.1 . . ?
P1 C1 H1A 109.1 . . ?
C2 C1 H1B 109.1 . . ?
P1 C1 H1B 109.1 . . ?
H1A C1 H1B 107.9 . . ?
C1 C2 P2 114.2(6) . . ?
C1 C2 H2A 108.7 . . ?
P2 C2 H2A 108.7 . . ?
C1 C2 H2B 108.7 . . ?
P2 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
C4 C3 P3 111.5(5) . . ?
C4 C3 H3A 109.3 . . ?
P3 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
P3 C3 H3B 109.3 . . ?
H3A C3 H3B 108 . . ?
C3 C4 P4 113.3(5) . . ?
C3 C4 H4A 108.9 . . ?
P4 C4 H4A 108.9 . . ?
C3 C4 H4B 108.9 . . ?
P4 C4 H4B 108.9 . . ?
H4A C4 H4B 107.7 . . ?
C6 C5 Ru1 175.8(7) . . ?
C5 C6 C7 165.4(7) . . ?
O1 C7 O2 120.4(5) . . ?
O1 C7 C6 122.6(5) . . ?
O2 C7 C6 116.9(5) . . ?
O2 C8 H8A 109.5 . . ?
O2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C116 C111 C112 118.9(8) . . ?
C116 C111 P1 118.2(7) . . ?
C112 C111 P1 122.8(6) . . ?
C113 C112 C111 121.5(8) . . ?
C113 C112 H112 119.2 . . ?
C111 C112 H112 119.2 . . ?
C112 C113 C114 119.7(9) . . ?
C112 C113 H113 120.2 . . ?
C114 C113 H113 120.2 . . ?
C113 C114 C115 119.7(9) . . ?
C113 C114 H114 120.2 . . ?
C115 C114 H114 120.2 . . ?
C116 C115 C114 119.5(9) . . ?
C116 C115 H115 120.2 . . ?
C114 C115 H115 120.2 . . ?
C111 C116 C115 120.4(9) . . ?
C111 C116 H116 119.8 . . ?
C115 C116 H116 119.8 . . ?
C126 C121 C122 118.2(9) . . ?
C126 C121 P1 120.4(7) . . ?
C122 C121 P1 121.4(7) . . ?
C123 C122 C121 117.7(9) . . ?
C123 C122 H122 121.1 . . ?
C121 C122 H122 121.1 . . ?
C124 C123 C122 122.6(10) . . ?
C124 C123 H123 118.7 . . ?
C122 C123 H123 118.7 . . ?
C123 C124 C125 119.8(9) . . ?
C123 C124 H124 120.1 . . ?
C125 C124 H124 120.1 . . ?
C126 C125 C124 118.2(9) . . ?
C126 C125 H125 120.9 . . ?
C124 C125 H125 120.9 . . ?
C125 C126 C121 123.3(10) . . ?
C125 C126 H126 118.3 . . ?
C121 C126 H126 118.3 . . ?
C216 C211 C212 121.0(8) . . ?
C216 C211 P2 122.0(7) . . ?
C212 C211 P2 117.0(6) . . ?
C211 C212 C213 114.3(8) . . ?
C211 C212 H212 122.9 . . ?
C213 C212 H212 122.9 . . ?
C214 C213 C212 124.7(9) . . ?
C214 C213 H213 117.7 . . ?
C212 C213 H213 117.7 . . ?
C213 C214 C215 118.6(9) . . ?
C213 C214 H214 120.7 . . ?
C215 C214 H214 120.7 . . ?
C214 C215 C216 122.0(9) . . ?
C214 C215 H215 119 . . ?
C216 C215 H215 119 . . ?
C215 C216 C211 119.4(9) . . ?
C215 C216 H216 120.3 . . ?
C211 C216 H216 120.3 . . ?
C222 C221 C226 118.5(8) . . ?
C222 C221 P2 121.4(7) . . ?
C226 C221 P2 120.0(7) . . ?
C221 C222 C223 118.0(8) . . ?
C221 C222 H222 121 . . ?
C223 C222 H222 121 . . ?
C224 C223 C222 121.8(9) . . ?
C224 C223 H223 119.1 . . ?
C222 C223 H223 119.1 . . ?
C225 C224 C223 118.4(10) . . ?
C225 C224 H224 120.8 . . ?
C223 C224 H224 120.8 . . ?
C224 C225 C226 121.3(10) . . ?
C224 C225 H225 119.3 . . ?
C226 C225 H225 119.3 . . ?
C225 C226 C221 121.9(9) . . ?
C225 C226 H226 119 . . ?
C221 C226 H226 119 . . ?
C316 C311 C312 119.2(7) . . ?
C316 C311 P3 123.4(6) . . ?
C312 C311 P3 117.3(6) . . ?
C313 C312 C311 118.7(8) . . ?
C313 C312 H312 120.6 . . ?
C311 C312 H312 120.6 . . ?
C314 C313 C312 122.2(8) . . ?
C314 C313 H313 118.9 . . ?
C312 C313 H313 118.9 . . ?
C313 C314 C315 119.4(8) . . ?
C313 C314 H314 120.3 . . ?
C315 C314 H314 120.3 . . ?
C314 C315 C316 120.2(8) . . ?
C314 C315 H315 119.9 . . ?
C316 C315 H315 119.9 . . ?
C311 C316 C315 120.3(8) . . ?
C311 C316 H316 119.9 . . ?
C315 C316 H316 119.9 . . ?
C326 C321 C322 119.3(8) . . ?
C326 C321 P3 123.3(6) . . ?
C322 C321 P3 117.3(6) . . ?
C321 C322 C323 117.0(9) . . ?
C321 C322 H322 121.5 . . ?
C323 C322 H322 121.5 . . ?
C324 C323 C322 122.9(9) . . ?
C324 C323 H323 118.6 . . ?
C322 C323 H323 118.6 . . ?
C323 C324 C325 119.6(9) . . ?
C323 C324 H324 120.2 . . ?
C325 C324 H324 120.2 . . ?
C324 C325 C326 116.9(9) . . ?
C324 C325 H325 121.5 . . ?
C326 C325 H325 121.5 . . ?
C321 C326 C325 124.1(9) . . ?
C321 C326 H326 117.9 . . ?
C325 C326 H326 117.9 . . ?
C416 C411 C412 117.9(8) . . ?
C416 C411 P4 117.9(7) . . ?
C412 C411 P4 123.8(7) . . ?
C413 C412 C411 123.2(10) . . ?
C413 C412 H412 118.4 . . ?
C411 C412 H412 118.4 . . ?
C412 C413 C414 118.9(9) . . ?
C412 C413 H413 120.5 . . ?
C414 C413 H413 120.5 . . ?
C415 C414 C413 121.2(8) . . ?
C415 C414 H414 119.4 . . ?
C413 C414 H414 119.4 . . ?
C414 C415 C416 118.9(9) . . ?
C414 C415 H415 120.5 . . ?
C416 C415 H415 120.5 . . ?
C411 C416 C415 119.8(8) . . ?
C411 C416 H416 120.1 . . ?
C415 C416 H416 120.1 . . ?
C422 C421 C426 115.9(7) . . ?
C422 C421 P4 121.7(6) . . ?
C426 C421 P4 122.2(6) . . ?
C423 C422 C421 126.9(7) . . ?
C423 C422 H422 116.5 . . ?
C421 C422 H422 116.5 . . ?
C422 C423 C424 115.9(8) . . ?
C422 C423 H423 122 . . ?
C424 C423 H423 122 . . ?
C425 C424 C423 120.6(8) . . ?
C425 C424 H424 119.7 . . ?
C423 C424 H424 119.7 . . ?
C424 C425 C426 119.6(8) . . ?
C424 C425 H425 120.2 . . ?
C426 C425 H425 120.2 . . ?
C421 C426 C425 121.1(8) . . ?
C421 C426 H426 119.5 . . ?
C425 C426 H426 119.5 . . ?
C7 O2 C8 116.1(5) . . ?
C1 P1 C121 106.8(4) . . ?
C1 P1 C111 101.1(4) . . ?
C121 P1 C111 102.7(4) . . ?
C1 P1 Ru1 106.1(3) . . ?
C121 P1 Ru1 116.6(3) . . ?
C111 P1 Ru1 121.8(3) . . ?
C321 P3 C311 101.6(4) . . ?
C321 P3 C3 105.0(4) . . ?
C311 P3 C3 100.3(4) . . ?
C321 P3 Ru1 118.1(3) . . ?
C311 P3 Ru1 123.1(3) . . ?
C3 P3 Ru1 106.2(3) . . ?
C421 P4 C411 98.8(4) . . ?
C421 P4 C4 103.2(4) . . ?
C411 P4 C4 97.6(4) . . ?
C421 P4 Ru1 118.0(3) . . ?
C411 P4 Ru1 126.2(3) . . ?
C4 P4 Ru1 109.3(3) . . ?
C221 P2 C211 101.0(4) . . ?
C221 P2 C2 98.1(4) . . ?
C211 P2 C2 104.6(4) . . ?
C221 P2 Ru1 125.2(3) . . ?
C211 P2 Ru1 116.8(3) . . ?
C2 P2 Ru1 108.1(3) . . ?
C5 Ru1 P3 87.8(2) . . ?
C5 Ru1 P1 91.5(2) . . ?
P3 Ru1 P1 179.13(11) . . ?
C5 Ru1 P4 80.8(2) . . ?
P3 Ru1 P4 81.88(8) . . ?
P1 Ru1 P4 98.40(8) . . ?
C5 Ru1 P2 99.3(2) . . ?
P3 Ru1 P2 98.21(8) . . ?
P1 Ru1 P2 81.51(8) . . ?
P4 Ru1 P2 179.87(13) . . ?
C5 Ru1 Cl1 177.8(2) . . ?
P3 Ru1 Cl1 94.31(8) . . ?
P1 Ru1 Cl1 86.46(8) . . ?
P4 Ru1 Cl1 98.66(8) . . ?
P2 Ru1 Cl1 81.25(8) . . ?
Cl2 C9 Cl3 110.9(6) . . ?
Cl2 C9 H9A 109.5 . . ?
Cl3 C9 H9A 109.5 . . ?
Cl2 C9 H9B 109.5 . . ?
Cl3 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?

# END of CIF
_database_code_depnum_ccdc_archive 'CCDC 962350'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_NT_19812

_audit_creation_date             2013-02-01T16:44:38-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C60 H60 O2 P5 Ru Si, C F3 O3 S'
_chemical_formula_sum            'C61 H60 F3 O5 P5 Ru S Si'
_chemical_formula_weight         1246.16
_chemical_compound_source        'synthesis as described'
_chemical_absolute_configuration ad

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_Int_Tables_number      9
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'

_cell_length_a                   27.1458(6)
_cell_length_b                   12.4837(3)
_cell_length_c                   18.8950(5)
_cell_angle_alpha                90
_cell_angle_beta                 102.193(2)
_cell_angle_gamma                90
_cell_volume                     6258.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    16087
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      27.485
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2568
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.485
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_absorpt_correction_T_min  0.8623
_exptl_absorpt_correction_T_max  0.9276

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_ub_11      -0.6323E-3
_diffrn_orient_matrix_ub_12      -0.721982E-1
_diffrn_orient_matrix_ub_13      -0.23101E-1
_diffrn_orient_matrix_ub_21      -0.03766
_diffrn_orient_matrix_ub_22      0
_diffrn_orient_matrix_ub_23      -0.93776E-2
_diffrn_orient_matrix_ub_31      -0.13155E-2
_diffrn_orient_matrix_ub_32      0.347007E-1
_diffrn_orient_matrix_ub_33      -0.480639E-1
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_reflns_av_R_equivalents  0.0829
_diffrn_reflns_av_unetI/netI     0.0749
_diffrn_reflns_number            46877
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.45
_diffrn_reflns_theta_max         27.07
_diffrn_reflns_theta_full        27.07
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_reflns_number_total             13387
_reflns_number_gt                10508
_reflns_threshold_expression     >2sigma(I)
_diffrn_reflns_reduction_process 
;
 Scaled and merged with Sortav
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 There is disorder in two of the phenyl rings These have had to be tightly
 constrained by the following:

DELU C11 > C16
SIMU C11 > C16
EXYZ C21A C21B
EADP C21A C21B
FLAT C21A > C26A
FLAT C21B > C26B
DELU C21A > C26B
SIMU C21A > C26B

 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0833P)²+51.1315P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         13387
_refine_ls_number_parameters     741
_refine_ls_number_restraints     254
_refine_ls_R_factor_all          0.101
_refine_ls_R_factor_gt           0.077
_refine_ls_wR_factor_ref         0.203
_refine_ls_wR_factor_gt          0.1913
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.56(5)
_refine_diff_density_max         1.207
_refine_diff_density_min         -1.266
_refine_diff_density_rms         0.125

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.764 0.188 0.164 129 19 ' '
2 0.264 0.312 0.664 129 19 ' '
3 0.318 0.233 0.302 7 1 ' '
4 0.818 0.267 0.802 7 1 ' '
5 0.264 0.688 0.164 129 19 ' '
6 0.764 0.812 0.664 129 19 ' '
7 0.818 0.733 0.302 7 1 ' '
8 0.318 0.767 0.802 7 1 ' '
_platon_squeeze_details          
;
;
#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
Si Si 0.0817 0.0704 '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'

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
C1 C 0.0476(4) 0.5806(8) 0.4761(5) 0.027(2) Uani 1 1 d . . .
C2 C 0.0284(4) 0.4748(8) 0.4902(6) 0.037(2) Uani 1 1 d . . .
H2 H -0.0065 0.463 0.4874 0.045 Uiso 1 1 calc R . .
C3 C 0.0622(5) 0.3948(10) 0.5071(6) 0.049(3) Uani 1 1 d . . .
H3 H 0.0491 0.3245 0.5092 0.059 Uiso 1 1 calc R . .
C4 C 0.1130(4) 0.4053(8) 0.5216(5) 0.041(3) Uani 1 1 d . . .
H4 H 0.135 0.3472 0.5383 0.049 Uiso 1 1 calc R . .
C5 C 0.1310(4) 0.5089(9) 0.5099(5) 0.036(2) Uani 1 1 d . . .
H5 H 0.1661 0.5213 0.5152 0.043 Uiso 1 1 calc R . .
C6 C 0.0976(4) 0.5905(10) 0.4910(5) 0.041(3) Uani 1 1 d . . .
H6 H 0.111 0.6603 0.4882 0.049 Uiso 1 1 calc R . .
C11 C -0.0483(4) 0.6269(8) 0.3927(5) 0.033(2) Uani 1 1 d U . .
C12 C -0.0511(5) 0.6035(11) 0.3206(6) 0.054(3) Uani 1 1 d U . .
H12 H -0.0216 0.6148 0.3021 0.064 Uiso 1 1 calc R . .
C13 C -0.0931(6) 0.5650(13) 0.2729(6) 0.076(4) Uani 1 1 d U . .
H13 H -0.0953 0.5701 0.2222 0.092 Uiso 1 1 calc R . .
C14 C -0.1321(5) 0.5187(11) 0.2997(6) 0.057(3) Uani 1 1 d U . .
H14 H -0.1583 0.4783 0.2701 0.068 Uiso 1 1 calc R . .
C15 C -0.1300(4) 0.5359(9) 0.3728(5) 0.045(3) Uani 1 1 d U . .
H15 H -0.1577 0.5129 0.3924 0.054 Uiso 1 1 calc R . .
C16 C -0.0893(4) 0.5853(9) 0.4192(5) 0.037(2) Uani 1 1 d U . .
H16 H -0.0893 0.591 0.4694 0.045 Uiso 1 1 calc R . .
C21A C 0.0622(4) 1.0156(8) 0.4673(6) 0.037(2) Uani 0.442(15) 1 d PDU A 1
C22A C 0.0941(8) 1.0444(18) 0.5298(10) 0.040(6) Uani 0.442(15) 1 d PDU A 1
H22A H 0.0873 1.0166 0.5735 0.048 Uiso 0.442(15) 1 calc PR A 1
C23A C 0.1336(9) 1.107(2) 0.5355(14) 0.045(6) Uani 0.442(15) 1 d PDU A 1
H23A H 0.1511 1.1327 0.5813 0.053 Uiso 0.442(15) 1 calc PR A 1
C24A C 0.1491(10) 1.135(3) 0.4726(15) 0.057(6) Uani 0.442(15) 1 d PDU A 1
H24A H 0.1831 1.1541 0.4734 0.068 Uiso 0.442(15) 1 calc PR A 1
C25A C 0.1123(8) 1.1334(19) 0.4066(12) 0.046(5) Uani 0.442(15) 1 d PDU A 1
H25A H 0.1169 1.1756 0.3667 0.055 Uiso 0.442(15) 1 calc PR A 1
C26A C 0.0709(9) 1.072(2) 0.4010(11) 0.049(5) Uani 0.442(15) 1 d PDU A 1
H26A H 0.0477 1.0645 0.356 0.059 Uiso 0.442(15) 1 calc PR A 1
C21B C 0.0622(4) 1.0156(8) 0.4673(6) 0.037(2) Uani 0.558(15) 1 d PDU A 2
C22B C 0.0800(7) 1.0707(15) 0.5310(8) 0.042(5) Uani 0.558(15) 1 d PDU A 2
H22B H 0.0576 1.0784 0.5631 0.051 Uiso 0.558(15) 1 calc PR A 2
C23B C 0.1253(9) 1.114(2) 0.5515(11) 0.054(5) Uani 0.558(15) 1 d PDU A 2
H23B H 0.1345 1.147 0.5976 0.065 Uiso 0.558(15) 1 calc PR A 2
C24B C 0.1595(8) 1.1109(16) 0.5069(15) 0.059(5) Uani 0.558(15) 1 d PDU A 2
H24B H 0.1902 1.1498 0.5189 0.07 Uiso 0.558(15) 1 calc PR A 2
C25B C 0.1477(7) 1.0482(17) 0.4425(12) 0.066(5) Uani 0.558(15) 1 d PDU A 2
H25B H 0.1718 1.0375 0.4132 0.079 Uiso 0.558(15) 1 calc PR A 2
C26B C 0.1010(6) 1.0045(13) 0.4243(9) 0.043(4) Uani 0.558(15) 1 d PDU A 2
H26B H 0.0929 0.9639 0.3809 0.052 Uiso 0.558(15) 1 calc PR A 2
C31 C -0.0434(4) 1.0452(9) 0.4200(5) 0.043(3) Uani 1 1 d . A .
C32 C -0.0905(4) 1.0201(10) 0.3850(5) 0.041(3) Uani 1 1 d . . .
H32 H -0.1002 0.9469 0.3818 0.049 Uiso 1 1 calc R . .
C33 C -0.1259(5) 1.0971(11) 0.3528(6) 0.051(3) Uani 1 1 d . . .
H33 H -0.1585 1.0785 0.3264 0.061 Uiso 1 1 calc R . .
C34 C -0.1091(6) 1.2060(13) 0.3629(8) 0.083(5) Uani 1 1 d . . .
H34 H -0.1321 1.2604 0.3421 0.1 Uiso 1 1 calc R . .
C35 C -0.0624(6) 1.2377(10) 0.4000(7) 0.074(5) Uani 1 1 d . . .
H35 H -0.0532 1.3111 0.4061 0.088 Uiso 1 1 calc R . .
C36 C -0.0289(5) 1.1548(11) 0.4286(7) 0.053(3) Uani 1 1 d . . .
H36 H 0.0041 1.1723 0.4541 0.063 Uiso 1 1 calc R . .
C41 C 0.0234(3) 1.0506(8) 0.6722(5) 0.026(2) Uani 1 1 d . A .
C42 C 0.0692(4) 1.0213(8) 0.7198(4) 0.028(2) Uani 1 1 d . . .
H42 H 0.0766 0.9491 0.7342 0.033 Uiso 1 1 calc R . .
C43 C 0.1021(4) 1.1026(10) 0.7435(6) 0.041(3) Uani 1 1 d . . .
H43 H 0.1333 1.084 0.7746 0.049 Uiso 1 1 calc R . .
C44 C 0.0941(4) 1.2101(8) 0.7262(6) 0.045(3) Uani 1 1 d . . .
H44 H 0.1182 1.2636 0.7448 0.054 Uiso 1 1 calc R . .
C45 C 0.0493(5) 1.2344(10) 0.6809(7) 0.059(3) Uani 1 1 d . . .
H45 H 0.0424 1.3071 0.6677 0.071 Uiso 1 1 calc R . .
C46 C 0.0132(5) 1.1573(8) 0.6532(7) 0.050(3) Uani 1 1 d . . .
H46 H -0.0176 1.1772 0.6219 0.061 Uiso 1 1 calc R . .
C51 C -0.0822(4) 1.0199(9) 0.6235(5) 0.033(2) Uani 1 1 d . A .
C52 C -0.1098(3) 1.0400(8) 0.5552(5) 0.033(2) Uani 1 1 d . . .
H52 H -0.0995 1.0118 0.5139 0.039 Uiso 1 1 calc R . .
C53 C -0.1544(4) 1.1043(9) 0.5468(6) 0.042(3) Uani 1 1 d . . .
H53 H -0.1742 1.1181 0.4998 0.051 Uiso 1 1 calc R . .
C54 C -0.1688(4) 1.1466(11) 0.6083(6) 0.054(3) Uani 1 1 d . . .
H54 H -0.1972 1.1927 0.603 0.064 Uiso 1 1 calc R . .
C55 C -0.1418(5) 1.1212(14) 0.6753(7) 0.077(5) Uani 1 1 d . . .
H55 H -0.1541 1.1412 0.7169 0.092 Uiso 1 1 calc R . .
C56 C -0.0951(4) 1.0645(11) 0.6836(6) 0.057(4) Uani 1 1 d . . .
H56 H -0.0734 1.0577 0.7299 0.069 Uiso 1 1 calc R . .
C61 C -0.0691(4) 0.5706(8) 0.6047(5) 0.028(2) Uani 1 1 d . A .
C62 C -0.1226(3) 0.5947(8) 0.5906(5) 0.027(2) Uani 1 1 d . . .
H62 H -0.1343 0.6642 0.5991 0.033 Uiso 1 1 calc R . .
C63 C -0.1565(4) 0.5117(9) 0.5639(5) 0.036(2) Uani 1 1 d . . .
H63 H -0.1916 0.5257 0.5515 0.043 Uiso 1 1 calc R . .
C64 C -0.1385(4) 0.4089(11) 0.5557(6) 0.050(3) Uani 1 1 d . . .
H64 H -0.1619 0.3535 0.5381 0.06 Uiso 1 1 calc R . .
C65 C -0.0863(4) 0.3843(8) 0.5728(6) 0.036(2) Uani 1 1 d . . .
H65 H -0.074 0.315 0.5653 0.043 Uiso 1 1 calc R . .
C66 C -0.0538(4) 0.4689(8) 0.6017(5) 0.030(2) Uani 1 1 d . . .
H66 H -0.0193 0.453 0.62 0.036 Uiso 1 1 calc R . .
C71 C 0.0274(4) 0.6220(8) 0.6954(5) 0.031(2) Uani 1 1 d . A .
C72 C 0.0303(4) 0.6251(8) 0.7714(5) 0.034(2) Uani 1 1 d . . .
H72 H 0.0077 0.6654 0.7931 0.041 Uiso 1 1 calc R . .
C73 C 0.0698(4) 0.5624(12) 0.8115(6) 0.063(4) Uani 1 1 d . . .
H73 H 0.0711 0.5533 0.8617 0.076 Uiso 1 1 calc R . .
C74 C 0.1056(4) 0.5149(9) 0.7836(6) 0.045(3) Uani 1 1 d . . .
H74 H 0.1336 0.4829 0.8152 0.054 Uiso 1 1 calc R . .
C75 C 0.1028(4) 0.5113(9) 0.7087(5) 0.038(2) Uani 1 1 d . . .
H75 H 0.1263 0.4715 0.6884 0.045 Uiso 1 1 calc R . .
C76 C 0.0634(4) 0.5695(8) 0.6648(6) 0.040(2) Uani 1 1 d . . .
H76 H 0.0612 0.5731 0.614 0.048 Uiso 1 1 calc R . .
C81 C 0.0354(4) 0.7632(9) 0.3907(6) 0.041(3) Uani 1 1 d . . .
H81A H 0.0702 0.7833 0.4146 0.049 Uiso 1 1 calc R . .
H81B H 0.0365 0.7201 0.347 0.049 Uiso 1 1 calc R . .
C82 C 0.0020(5) 0.8643(8) 0.3707(5) 0.041(3) Uani 1 1 d . A .
H82A H -0.0331 0.8427 0.3493 0.049 Uiso 1 1 calc R . .
H82B H 0.0148 0.9078 0.3346 0.049 Uiso 1 1 calc R . .
C83 C -0.0246(4) 0.8647(8) 0.7174(4) 0.028(2) Uani 1 1 d . A .
H83A H 0.01 0.8448 0.7426 0.033 Uiso 1 1 calc R . .
H83B H -0.0403 0.907 0.751 0.033 Uiso 1 1 calc R . .
C84 C -0.0548(4) 0.7673(8) 0.6931(5) 0.028(2) Uani 1 1 d . A .
H84A H -0.0892 0.7886 0.6678 0.033 Uiso 1 1 calc R . .
H84B H -0.0578 0.724 0.7359 0.033 Uiso 1 1 calc R . .
C91 C -0.0852(4) 0.8118(7) 0.5023(5) 0.026(2) Uani 1 1 d . . .
C92 C -0.1277(4) 0.8108(9) 0.4768(6) 0.052(3) Uani 1 1 d . . .
C93 C -0.1822(5) 0.8135(9) 0.4548(6) 0.057(3) Uani 1 1 d . . .
C94 C -0.2518(5) 0.9088(14) 0.3944(8) 0.094(5) Uani 1 1 d . . .
H94A H -0.2585 0.9744 0.3655 0.141 Uiso 1 1 calc R . .
H94B H -0.2672 0.9147 0.4368 0.141 Uiso 1 1 calc R . .
H94C H -0.2663 0.8473 0.365 0.141 Uiso 1 1 calc R . .
C96 C 0.1310(4) 0.8065(8) 0.6354(6) 0.044(2) Uani 1 1 d . A .
C97 C 0.2183(4) 0.6642(9) 0.6855(7) 0.062(3) Uani 1 1 d . A .
H97A H 0.2536 0.6587 0.7109 0.093 Uiso 1 1 calc R . .
H97B H 0.2148 0.6389 0.6356 0.093 Uiso 1 1 calc R . .
H97C H 0.1974 0.6201 0.7104 0.093 Uiso 1 1 calc R . .
C98 C 0.2372(4) 0.8854(13) 0.6353(11) 0.105(6) Uani 1 1 d . A .
H98A H 0.2725 0.8828 0.6613 0.157 Uiso 1 1 calc R . .
H98B H 0.2255 0.9599 0.6321 0.157 Uiso 1 1 calc R . .
H98C H 0.2344 0.8564 0.5864 0.157 Uiso 1 1 calc R . .
C99 C 0.1984(8) 0.8482(17) 0.7785(9) 0.177(13) Uani 1 1 d . A .
H99A H 0.233 0.8475 0.807 0.266 Uiso 1 1 calc R . .
H99B H 0.1776 0.7995 0.8006 0.266 Uiso 1 1 calc R . .
H99C H 0.1847 0.921 0.7777 0.266 Uiso 1 1 calc R . .
C101 C 0.2463(5) 0.8403(17) 0.3993(10) 0.101(6) Uani 1 1 d . . .
O1 O -0.1986(3) 0.8942(8) 0.4177(5) 0.082(3) Uani 1 1 d . . .
O2 O -0.2108(3) 0.7458(9) 0.4746(7) 0.103(4) Uani 1 1 d . . .
S101 S 0.20631(13) 0.7258(3) 0.4096(2) 0.0659(8) Uani 1 1 d . . .
O101 O 0.1601(3) 0.7865(10) 0.4051(6) 0.110(4) Uani 1 1 d . . .
O102 O 0.2244(4) 0.6826(8) 0.4777(7) 0.107(4) Uani 1 1 d . . .
O103 O 0.1965(6) 0.6665(9) 0.3466(8) 0.156(7) Uani 1 1 d . . .
P1 P 0.00433(9) 0.6890(2) 0.45308(12) 0.0258(6) Uani 1 1 d . . .
P2 P 0.00351(10) 0.9443(2) 0.45407(11) 0.0310(6) Uani 1 1 d . . .
P3 P -0.02275(8) 0.9429(2) 0.63552(11) 0.0224(5) Uani 1 1 d . . .
P4 P -0.02582(9) 0.6860(2) 0.63218(12) 0.0267(6) Uani 1 1 d . . .
P5 P 0.07580(10) 0.8115(2) 0.59590(14) 0.0308(6) Uani 1 1 d . . .
Ru1 Ru -0.00795(3) 0.81488(4) 0.54501(3) 0.02072(14) Uani 1 1 d . A .
Si1 Si 0.19788(11) 0.8042(3) 0.68481(18) 0.0558(8) Uani 1 1 d . . .
F101 F 0.2905(4) 0.7984(11) 0.4017(9) 0.176(6) Uani 1 1 d . . .
F102 F 0.2281(4) 0.8907(8) 0.3386(7) 0.154(5) Uani 1 1 d . . .
F103 F 0.2456(5) 0.9044(8) 0.4528(7) 0.138(4) Uani 1 1 d . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.332(13) . ?
C1 C2 1.465(14) . ?
C1 P1 1.785(10) . ?
C2 C3 1.347(14) . ?
C2 H2 0.95 . ?
C3 C4 1.354(16) . ?
C3 H3 0.95 . ?
C4 C5 1.417(15) . ?
C4 H4 0.95 . ?
C5 C6 1.359(15) . ?
C5 H5 0.95 . ?
C6 H6 0.95 . ?
C11 C12 1.381(13) . ?
C11 C16 1.411(15) . ?
C11 P1 1.805(10) . ?
C12 C13 1.380(17) . ?
C12 H12 0.95 . ?
C13 C14 1.393(18) . ?
C13 H13 0.95 . ?
C14 C15 1.387(15) . ?
C14 H14 0.95 . ?
C15 C16 1.401(13) . ?
C15 H15 0.95 . ?
C16 H16 0.95 . ?
C21A C22A 1.358(19) . ?
C21A C26A 1.50(2) . ?
C21A P2 1.796(12) . ?
C22A C23A 1.31(2) . ?
C22A H22A 0.95 . ?
C23A C24A 1.39(3) . ?
C23A H23A 0.95 . ?
C24A C25A 1.42(3) . ?
C24A H24A 0.95 . ?
C25A C26A 1.35(2) . ?
C25A H25A 0.95 . ?
C26A H26A 0.95 . ?
C22B C23B 1.32(2) . ?
C22B H22B 0.95 . ?
C23B C24B 1.38(3) . ?
C23B H23B 0.95 . ?
C24B C25B 1.43(3) . ?
C24B H24B 0.95 . ?
C25B C26B 1.36(2) . ?
C25B H25B 0.95 . ?
C26B H26B 0.95 . ?
C31 C32 1.345(16) . ?
C31 C36 1.423(17) . ?
C31 P2 1.811(10) . ?
C32 C33 1.403(15) . ?
C32 H32 0.95 . ?
C33 C34 1.43(2) . ?
C33 H33 0.95 . ?
C34 C35 1.37(2) . ?
C34 H34 0.95 . ?
C35 C36 1.407(17) . ?
C35 H35 0.95 . ?
C36 H36 0.95 . ?
C41 C46 1.393(14) . ?
C41 C42 1.420(12) . ?
C41 P3 1.868(10) . ?
C42 C43 1.363(15) . ?
C42 H42 0.95 . ?
C43 C44 1.389(15) . ?
C43 H43 0.95 . ?
C44 C45 1.364(15) . ?
C44 H44 0.95 . ?
C45 C46 1.394(17) . ?
C45 H45 0.95 . ?
C46 H46 0.95 . ?
C51 C56 1.375(15) . ?
C51 C52 1.372(13) . ?
C51 P3 1.850(10) . ?
C52 C53 1.433(13) . ?
C52 H52 0.95 . ?
C53 C54 1.405(16) . ?
C53 H53 0.95 . ?
C54 C55 1.360(16) . ?
C54 H54 0.95 . ?
C55 C56 1.433(15) . ?
C55 H55 0.95 . ?
C56 H56 0.95 . ?
C61 C66 1.341(14) . ?
C61 C62 1.450(13) . ?
C61 P4 1.862(9) . ?
C62 C63 1.407(13) . ?
C62 H62 0.95 . ?
C63 C64 1.393(16) . ?
C63 H63 0.95 . ?
C64 C65 1.419(14) . ?
C64 H64 0.95 . ?
C65 C66 1.409(14) . ?
C65 H65 0.95 . ?
C66 H66 0.95 . ?
C71 C76 1.398(14) . ?
C71 C72 1.422(12) . ?
C71 P4 1.850(10) . ?
C72 C73 1.413(14) . ?
C72 H72 0.95 . ?
C73 C74 1.338(17) . ?
C73 H73 0.95 . ?
C74 C75 1.402(15) . ?
C74 H74 0.95 . ?
C75 C76 1.409(14) . ?
C75 H75 0.95 . ?
C76 H76 0.95 . ?
C81 C82 1.553(15) . ?
C81 P1 1.839(11) . ?
C81 H81A 0.99 . ?
C81 H81B 0.99 . ?
C82 P2 1.858(11) . ?
C82 H82A 0.99 . ?
C82 H82B 0.99 . ?
C83 C84 1.485(14) . ?
C83 P3 1.838(9) . ?
C83 H83A 0.99 . ?
C83 H83B 0.99 . ?
C84 P4 1.832(9) . ?
C84 H84A 0.99 . ?
C84 H84B 0.99 . ?
C91 C92 1.151(14) . ?
C91 Ru1 2.083(10) . ?
C92 C93 1.452(15) . ?
C93 O2 1.257(15) . ?
C93 O1 1.253(13) . ?
C94 O1 1.431(14) . ?
C94 H94A 0.98 . ?
C94 H94B 0.98 . ?
C94 H94C 0.98 . ?
C96 P5 1.527(11) . ?
C96 Si1 1.859(11) . ?
C97 Si1 1.833(11) . ?
C97 H97A 0.98 . ?
C97 H97B 0.98 . ?
C97 H97C 0.98 . ?
C98 Si1 1.862(15) . ?
C98 H98A 0.98 . ?
C98 H98B 0.98 . ?
C98 H98C 0.98 . ?
C99 Si1 1.852(15) . ?
C99 H99A 0.98 . ?
C99 H99B 0.98 . ?
C99 H99C 0.98 . ?
C101 F103 1.29(2) . ?
C101 F101 1.300(19) . ?
C101 F102 1.311(17) . ?
C101 S101 1.830(17) . ?
S101 O103 1.379(15) . ?
S101 O102 1.386(12) . ?
S101 O101 1.454(10) . ?
P1 Ru1 2.417(2) . ?
P2 Ru1 2.426(3) . ?
P3 Ru1 2.435(2) . ?
P4 Ru1 2.424(2) . ?
P5 Ru1 2.274(3) . ?

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
C6 C1 C2 115.6(10) . . ?
C6 C1 P1 124.8(8) . . ?
C2 C1 P1 119.1(7) . . ?
C3 C2 C1 117.5(11) . . ?
C3 C2 H2 121.3 . . ?
C1 C2 H2 121.3 . . ?
C2 C3 C4 126.0(12) . . ?
C2 C3 H3 117 . . ?
C4 C3 H3 117 . . ?
C3 C4 C5 115.3(9) . . ?
C3 C4 H4 122.3 . . ?
C5 C4 H4 122.3 . . ?
C6 C5 C4 119.5(10) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C1 C6 C5 125.3(11) . . ?
C1 C6 H6 117.3 . . ?
C5 C6 H6 117.3 . . ?
C12 C11 C16 113.0(9) . . ?
C12 C11 P1 125.8(9) . . ?
C16 C11 P1 120.8(7) . . ?
C13 C12 C11 125.6(11) . . ?
C13 C12 H12 117.2 . . ?
C11 C12 H12 117.2 . . ?
C12 C13 C14 119.6(10) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C15 C14 C13 115.0(10) . . ?
C15 C14 H14 122.5 . . ?
C13 C14 H14 122.5 . . ?
C14 C15 C16 123.6(11) . . ?
C14 C15 H15 118.2 . . ?
C16 C15 H15 118.2 . . ?
C15 C16 C11 121.0(9) . . ?
C15 C16 H16 119.5 . . ?
C11 C16 H16 119.5 . . ?
C22A C21A C26A 114.8(15) . . ?
C22A C21A P2 129.6(12) . . ?
C26A C21A P2 114.1(11) . . ?
C23A C22A C21A 126.1(19) . . ?
C23A C22A H22A 117 . . ?
C21A C22A H22A 117 . . ?
C22A C23A C24A 118(2) . . ?
C22A C23A H23A 121 . . ?
C24A C23A H23A 121 . . ?
C23A C24A C25A 117.6(19) . . ?
C23A C24A H24A 121.2 . . ?
C25A C24A H24A 121.2 . . ?
C26A C25A C24A 119.8(19) . . ?
C26A C25A H25A 120.1 . . ?
C24A C25A H25A 120.1 . . ?
C25A C26A C21A 118.6(17) . . ?
C25A C26A H26A 120.7 . . ?
C21A C26A H26A 120.7 . . ?
C23B C22B H22B 117 . . ?
C22B C23B C24B 121.1(19) . . ?
C22B C23B H23B 119.5 . . ?
C24B C23B H23B 119.5 . . ?
C23B C24B C25B 118.5(17) . . ?
C23B C24B H24B 120.8 . . ?
C25B C24B H24B 120.8 . . ?
C26B C25B C24B 117.8(17) . . ?
C26B C25B H25B 121.1 . . ?
C24B C25B H25B 121.1 . . ?
C25B C26B H26B 117.8 . . ?
C32 C31 C36 119.4(10) . . ?
C32 C31 P2 122.4(9) . . ?
C36 C31 P2 118.1(9) . . ?
C31 C32 C33 123.1(12) . . ?
C31 C32 H32 118.5 . . ?
C33 C32 H32 118.5 . . ?
C32 C33 C34 115.0(12) . . ?
C32 C33 H33 122.5 . . ?
C34 C33 H33 122.5 . . ?
C35 C34 C33 125.1(11) . . ?
C35 C34 H34 117.4 . . ?
C33 C34 H34 117.4 . . ?
C34 C35 C36 115.8(13) . . ?
C34 C35 H35 122.1 . . ?
C36 C35 H35 122.1 . . ?
C35 C36 C31 121.5(12) . . ?
C35 C36 H36 119.2 . . ?
C31 C36 H36 119.2 . . ?
C46 C41 C42 120.7(10) . . ?
C46 C41 P3 120.7(7) . . ?
C42 C41 P3 118.6(7) . . ?
C43 C42 C41 116.2(10) . . ?
C43 C42 H42 121.9 . . ?
C41 C42 H42 121.9 . . ?
C42 C43 C44 125.6(10) . . ?
C42 C43 H43 117.2 . . ?
C44 C43 H43 117.2 . . ?
C45 C44 C43 115.9(11) . . ?
C45 C44 H44 122 . . ?
C43 C44 H44 122 . . ?
C44 C45 C46 123.1(11) . . ?
C44 C45 H45 118.5 . . ?
C46 C45 H45 118.5 . . ?
C41 C46 C45 118.5(11) . . ?
C41 C46 H46 120.8 . . ?
C45 C46 H46 120.8 . . ?
C56 C51 C52 121.2(9) . . ?
C56 C51 P3 118.5(7) . . ?
C52 C51 P3 120.0(7) . . ?
C51 C52 C53 119.2(9) . . ?
C51 C52 H52 120.4 . . ?
C53 C52 H52 120.4 . . ?
C54 C53 C52 119.7(9) . . ?
C54 C53 H53 120.2 . . ?
C52 C53 H53 120.2 . . ?
C55 C54 C53 119.5(10) . . ?
C55 C54 H54 120.2 . . ?
C53 C54 H54 120.2 . . ?
C54 C55 C56 120.5(11) . . ?
C54 C55 H55 119.7 . . ?
C56 C55 H55 119.7 . . ?
C51 C56 C55 119.0(10) . . ?
C51 C56 H56 120.5 . . ?
C55 C56 H56 120.5 . . ?
C66 C61 C62 119.6(9) . . ?
C66 C61 P4 124.2(8) . . ?
C62 C61 P4 116.1(7) . . ?
C63 C62 C61 117.8(9) . . ?
C63 C62 H62 121.1 . . ?
C61 C62 H62 121.1 . . ?
C64 C63 C62 120.0(9) . . ?
C64 C63 H63 120 . . ?
C62 C63 H63 120 . . ?
C63 C64 C65 122.0(10) . . ?
C63 C64 H64 119 . . ?
C65 C64 H64 119 . . ?
C66 C65 C64 116.1(10) . . ?
C66 C65 H65 122 . . ?
C64 C65 H65 122 . . ?
C61 C66 C65 123.5(9) . . ?
C61 C66 H66 118.2 . . ?
C65 C66 H66 118.2 . . ?
C76 C71 C72 122.4(9) . . ?
C76 C71 P4 117.0(7) . . ?
C72 C71 P4 120.6(7) . . ?
C73 C72 C71 113.6(10) . . ?
C73 C72 H72 123.2 . . ?
C71 C72 H72 123.2 . . ?
C74 C73 C72 124.6(10) . . ?
C74 C73 H73 117.7 . . ?
C72 C73 H73 117.7 . . ?
C73 C74 C75 121.4(9) . . ?
C73 C74 H74 119.3 . . ?
C75 C74 H74 119.3 . . ?
C74 C75 C76 116.8(10) . . ?
C74 C75 H75 121.6 . . ?
C76 C75 H75 121.6 . . ?
C71 C76 C75 120.6(10) . . ?
C71 C76 H76 119.7 . . ?
C75 C76 H76 119.7 . . ?
C82 C81 P1 103.9(7) . . ?
C82 C81 H81A 111 . . ?
P1 C81 H81A 111 . . ?
C82 C81 H81B 111 . . ?
P1 C81 H81B 111 . . ?
H81A C81 H81B 109 . . ?
C81 C82 P2 108.9(7) . . ?
C81 C82 H82A 109.9 . . ?
P2 C82 H82A 109.9 . . ?
C81 C82 H82B 109.9 . . ?
P2 C82 H82B 109.9 . . ?
H82A C82 H82B 108.3 . . ?
C84 C83 P3 106.7(6) . . ?
C84 C83 H83A 110.4 . . ?
P3 C83 H83A 110.4 . . ?
C84 C83 H83B 110.4 . . ?
P3 C83 H83B 110.4 . . ?
H83A C83 H83B 108.6 . . ?
C83 C84 P4 111.4(6) . . ?
C83 C84 H84A 109.4 . . ?
P4 C84 H84A 109.4 . . ?
C83 C84 H84B 109.4 . . ?
P4 C84 H84B 109.4 . . ?
H84A C84 H84B 108 . . ?
C92 C91 Ru1 178.0(10) . . ?
C91 C92 C93 171.8(13) . . ?
O2 C93 O1 122.7(11) . . ?
O2 C93 C92 123.8(10) . . ?
O1 C93 C92 113.4(11) . . ?
O1 C94 H94A 109.5 . . ?
O1 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
O1 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
P5 C96 Si1 178.3(8) . . ?
Si1 C97 H97A 109.5 . . ?
Si1 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
Si1 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
Si1 C98 H98A 109.5 . . ?
Si1 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
Si1 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
Si1 C99 H99A 109.5 . . ?
Si1 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
Si1 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
F103 C101 F101 112.9(14) . . ?
F103 C101 F102 108.7(18) . . ?
F101 C101 F102 113.5(17) . . ?
F103 C101 S101 107.1(12) . . ?
F101 C101 S101 104.2(14) . . ?
F102 C101 S101 110.1(11) . . ?
C93 O1 C94 119.3(12) . . ?
O103 S101 O102 124.0(7) . . ?
O103 S101 O101 102.9(9) . . ?
O102 S101 O101 112.9(7) . . ?
O103 S101 C101 109.8(10) . . ?
O102 S101 C101 107.4(7) . . ?
O101 S101 C101 96.4(8) . . ?
C1 P1 C11 102.8(5) . . ?
C1 P1 C81 99.8(5) . . ?
C11 P1 C81 102.8(5) . . ?
C1 P1 Ru1 120.1(3) . . ?
C11 P1 Ru1 121.5(3) . . ?
C81 P1 Ru1 106.5(4) . . ?
C21A P2 C31 104.0(5) . . ?
C21A P2 C82 104.2(5) . . ?
C31 P2 C82 100.7(5) . . ?
C21A P2 Ru1 118.3(4) . . ?
C31 P2 Ru1 121.9(4) . . ?
C82 P2 Ru1 105.0(3) . . ?
C83 P3 C51 101.7(4) . . ?
C83 P3 C41 101.8(4) . . ?
C51 P3 C41 99.8(4) . . ?
C83 P3 Ru1 106.3(3) . . ?
C51 P3 Ru1 121.6(3) . . ?
C41 P3 Ru1 122.4(3) . . ?
C84 P4 C71 102.4(4) . . ?
C84 P4 C61 105.9(5) . . ?
C71 P4 C61 102.0(5) . . ?
C84 P4 Ru1 103.5(3) . . ?
C71 P4 Ru1 118.9(4) . . ?
C61 P4 Ru1 121.9(3) . . ?
C96 P5 Ru1 175.7(4) . . ?
C91 Ru1 P5 176.9(3) . . ?
C91 Ru1 P1 89.4(3) . . ?
P5 Ru1 P1 90.83(9) . . ?
C91 Ru1 P4 85.5(3) . . ?
P5 Ru1 P4 91.49(9) . . ?
P1 Ru1 P4 97.72(6) . . ?
C91 Ru1 P2 90.4(3) . . ?
P5 Ru1 P2 92.62(10) . . ?
P1 Ru1 P2 82.32(9) . . ?
P4 Ru1 P2 175.89(9) . . ?
C91 Ru1 P3 89.0(3) . . ?
P5 Ru1 P3 90.79(9) . . ?
P1 Ru1 P3 178.32(8) . . ?
P4 Ru1 P3 82.65(9) . . ?
P2 Ru1 P3 97.19(6) . . ?
C97 Si1 C99 109.6(8) . . ?
C97 Si1 C96 106.3(5) . . ?
C99 Si1 C96 106.5(7) . . ?
C97 Si1 C98 108.6(7) . . ?
C99 Si1 C98 115.5(11) . . ?
C96 Si1 C98 110.0(6) . . ?

# END of CIF
_database_code_depnum_ccdc_archive 'CCDC 962351'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_ml_m_44b
_audit_creation_date             2014-03-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.02.17 svn.r2891 for OlexSys, GUI svn.r4773)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C62 H55 O P5 Ru'
_chemical_formula_sum            'C62 H55 O P5 Ru'
_chemical_formula_weight         1071.98
_chemical_melting_point          ?
_chemical_oxdiff_formula         Ru1P5O1C62H55
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9951(7)
_cell_length_b                   11.9374(6)
_cell_length_c                   21.7684(13)
_cell_angle_alpha                85.981(5)
_cell_angle_beta                 86.336(5)
_cell_angle_gamma                85.461(5)
_cell_volume                     2578.3(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6430
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      70.9980
_cell_measurement_theta_min      3.6740
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.252
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.35747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro, Agilent Technologies, Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET) (compiled Jan 14 2014,18:38:05) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1108
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0656
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            14710
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.825
_diffrn_reflns_theta_min         3.722
_diffrn_ambient_temperature      173.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1033
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0569423000
_diffrn_orient_matrix_UB_12      -0.0940058000
_diffrn_orient_matrix_UB_13      0.0437813000
_diffrn_orient_matrix_UB_21      0.0354420000
_diffrn_orient_matrix_UB_22      -0.0850658000
_diffrn_orient_matrix_UB_23      -0.0496614000
_diffrn_orient_matrix_UB_31      0.1396082000
_diffrn_orient_matrix_UB_32      -0.0275401000
_diffrn_orient_matrix_UB_33      0.0258370000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7915
_reflns_number_total             9644
_reflns_odcompleteness_completeness 98.57
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
'CrysAlisPro, Agilent Technologies, Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET) (compiled Jan 14 2014,18:38:05)'
_computing_data_collection       
'CrysAlisPro, Agilent Technologies, Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET) (compiled Jan 14 2014,18:38:05)'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies, Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET) (compiled Jan 14 2014,18:38:05)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2013)'
_refine_diff_density_max         1.019
_refine_diff_density_min         -1.209
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.911
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     642
_refine_ls_number_reflns         9644
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0458
_refine_ls_restrained_S_all      0.911
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1365
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C10A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
3. Others
 Fixed Sof: O1(0.5) C10A(0.5) H10A(0.5) H10B(0.5) H10C(0.5) O1A(0.5) C10(0.5)
 H10D(0.5) H10E(0.5) H10F(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C14(H14A,H14B), C12(H12A,H12B), C13(H13A,H13B)
4.b Aromatic/amide H refined with riding coordinates:
 C56(H56), C29(H29), C55(H55), C20(H20), C58(H58), C19(H19), C60(H60), C9(H9),
 C52(H52), C50(H50), C28(H28), C16(H16), C46(H46), C17(H17), C62(H62), C6(H6),
 C34(H34), C54(H54), C38(H38), C61(H61), C22(H22), C26(H26), C5(H5), C59(H59),
 C24(H24), C23(H23), C25(H25), C53(H53), C44(H44), C18(H18), C43(H43), C41(H41),
  C8(H8), C49(H49), C35(H35), C48(H48), C32(H32), C30(H30), C47(H47), C42(H42),
 C37(H37), C36(H36), C31(H31), C40(H40)
4.c Idealised Me refined as rotating group:
 C10A(H10A,H10B,H10C), C10(H10D,H10E,H10F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.23818(2) 0.28477(2) 0.76149(2) 0.02132(10) Uani 1 1 d . . . . .
P4 P 0.35975(8) 0.20463(6) 0.84573(4) 0.02375(17) Uani 1 1 d . . . . .
P2 P 0.12440(9) 0.36486(7) 0.67521(4) 0.02754(18) Uani 1 1 d . . . . .
P3 P 0.03844(8) 0.34424(6) 0.81658(4) 0.02335(17) Uani 1 1 d . . . . .
P5 P 0.44133(8) 0.22702(7) 0.70657(4) 0.02687(18) Uani 1 1 d . . . . .
P1 P 0.37314(11) 0.53493(8) 0.80745(5) 0.0414(2) Uani 1 1 d . . . . .
C56 C 0.0783(3) 0.4808(3) 0.91105(17) 0.0310(7) Uani 1 1 d . . . . .
H56 H 0.0929 0.4118 0.9350 0.037 Uiso 1 1 calc R . . . .
C29 C 0.3702(5) -0.0311(4) 0.6003(3) 0.0533(11) Uani 1 1 d . . . . .
H29 H 0.2943 -0.0616 0.5855 0.064 Uiso 1 1 calc R . . . .
C55 C 0.0998(4) 0.5816(3) 0.93615(19) 0.0374(8) Uani 1 1 d . . . . .
H55 H 0.1282 0.5816 0.9770 0.045 Uiso 1 1 calc R . . . .
C20 C 0.3286(4) -0.0234(3) 0.82596(18) 0.0350(7) Uani 1 1 d . . . . .
H20 H 0.2777 0.0054 0.7922 0.042 Uiso 1 1 calc R . . . .
C2 C 0.1298(3) 0.1476(3) 0.74736(15) 0.0278(6) Uani 1 1 d . . . . .
C33 C 0.5235(4) 0.3309(3) 0.65369(18) 0.0359(8) Uani 1 1 d . . . . .
C1 C 0.3221(4) 0.4286(3) 0.78307(16) 0.0324(7) Uani 1 1 d . . . . .
C3 C 0.0578(4) 0.0732(3) 0.74155(17) 0.0312(7) Uani 1 1 d . . . . .
C27 C 0.4608(4) 0.1039(3) 0.65976(19) 0.0386(8) Uani 1 1 d . . . . .
C51 C 0.0362(3) 0.4793(3) 0.85213(16) 0.0279(6) Uani 1 1 d . . . . .
C58 C -0.0067(4) 0.1414(3) 0.88685(17) 0.0326(7) Uani 1 1 d . . . . .
H58 H 0.0683 0.1090 0.8635 0.039 Uiso 1 1 calc R . . . .
C57 C -0.0456(3) 0.2555(3) 0.87721(15) 0.0275(6) Uani 1 1 d . . . . .
C15 C 0.3814(3) 0.0506(3) 0.86288(15) 0.0270(6) Uani 1 1 d . . . . .
C19 C 0.3496(4) -0.1394(3) 0.8380(2) 0.0420(9) Uani 1 1 d . . . . .
H19 H 0.3125 -0.1893 0.8128 0.050 Uiso 1 1 calc R . . . .
C60 C -0.1862(4) 0.1204(4) 0.96503(19) 0.0442(9) Uani 1 1 d . . . . .
H60 H -0.2330 0.0745 0.9952 0.053 Uiso 1 1 calc R . . . .
C9 C -0.1449(4) -0.0277(3) 0.7705(2) 0.0403(8) Uani 1 1 d . . . . .
H9 H -0.1696 0.0248 0.8009 0.048 Uiso 1 1 calc R . . . .
C52 C 0.0130(4) 0.5809(3) 0.8176(2) 0.0405(8) Uani 1 1 d . . . . .
H52 H -0.0175 0.5811 0.7772 0.049 Uiso 1 1 calc R . . . .
C50 C 0.2647(5) 0.5594(3) 0.64643(19) 0.0412(9) Uani 1 1 d . . . . .
H50 H 0.3190 0.5336 0.6796 0.049 Uiso 1 1 calc R . . . .
C28 C 0.3506(4) 0.0574(3) 0.6394(2) 0.0416(9) Uani 1 1 d . . . . .
H28 H 0.2622 0.0854 0.6520 0.050 Uiso 1 1 calc R . . . .
C16 C 0.4579(4) 0.0064(3) 0.91146(17) 0.0342(7) Uani 1 1 d . . . . .
H16 H 0.4960 0.0557 0.9368 0.041 Uiso 1 1 calc R . . . .
C46 C 0.0871(5) 0.5342(4) 0.5808(2) 0.0501(10) Uani 1 1 d . . . . .
H46 H 0.0180 0.4907 0.5696 0.060 Uiso 1 1 calc R . . . .
C17 C 0.4787(4) -0.1098(3) 0.92311(18) 0.0410(9) Uani 1 1 d . . . . .
H17 H 0.5309 -0.1391 0.9564 0.049 Uiso 1 1 calc R . . . .
C45 C 0.1661(4) 0.4956(3) 0.63023(18) 0.0373(8) Uani 1 1 d . . . . .
C62 C -0.1571(4) 0.3013(3) 0.91177(17) 0.0340(7) Uani 1 1 d . . . . .
H62 H -0.1852 0.3789 0.9054 0.041 Uiso 1 1 calc R . . . .
C6 C -0.0714(6) -0.1837(4) 0.6840(2) 0.0578(13) Uani 1 1 d . . . . .
H6 H -0.0461 -0.2377 0.6545 0.069 Uiso 1 1 calc R . . . .
C34 C 0.5840(4) 0.4183(3) 0.6765(2) 0.0387(8) Uani 1 1 d . . . . .
H34 H 0.5833 0.4242 0.7198 0.046 Uiso 1 1 calc R . . . .
C54 C 0.0793(4) 0.6823(3) 0.9007(2) 0.0427(9) Uani 1 1 d . . . . .
H54 H 0.0963 0.7513 0.9170 0.051 Uiso 1 1 calc R . . . .
C38 C 0.5248(5) 0.3256(5) 0.5902(2) 0.0546(11) Uani 1 1 d . . . . .
H38 H 0.4840 0.2661 0.5735 0.066 Uiso 1 1 calc R . . . .
C61 C -0.2273(4) 0.2336(3) 0.95554(17) 0.0385(8) Uani 1 1 d . . . . .
H61 H -0.3030 0.2650 0.9788 0.046 Uiso 1 1 calc R . . . .
C4 C -0.0252(4) -0.0176(3) 0.73443(19) 0.0335(7) Uani 1 1 d . . . . .
C11 C 0.5363(3) 0.2326(3) 0.82515(17) 0.0307(7) Uani 1 1 d . . . . .
H11A H 0.5470 0.3145 0.8230 0.037 Uiso 1 1 calc R . . . .
H11B H 0.5956 0.1952 0.8564 0.037 Uiso 1 1 calc R . . . .
C21 C 0.3305(3) 0.2538(3) 0.92393(16) 0.0290(6) Uani 1 1 d . . . . .
C22 C 0.2432(4) 0.1989(3) 0.96601(17) 0.0335(7) Uani 1 1 d . . . . .
H22 H 0.2039 0.1339 0.9549 0.040 Uiso 1 1 calc R . . . .
C39 C 0.1047(4) 0.2757(3) 0.61124(17) 0.0334(7) Uani 1 1 d . . . . .
C26 C 0.3897(4) 0.3473(3) 0.94186(19) 0.0382(8) Uani 1 1 d . . . . .
H26 H 0.4510 0.3849 0.9140 0.046 Uiso 1 1 calc R . . . .
C14 C -0.0972(4) 0.3611(3) 0.76245(17) 0.0357(7) Uani 1 1 d . . . . .
H14A H -0.1312 0.2866 0.7579 0.043 Uiso 1 1 calc R . . . .
H14B H -0.1724 0.4104 0.7798 0.043 Uiso 1 1 calc R . . . .
C12 C 0.5724(4) 0.1858(3) 0.76261(18) 0.0331(7) Uani 1 1 d . . . . .
H12A H 0.5843 0.1026 0.7678 0.040 Uiso 1 1 calc R . . . .
H12B H 0.6590 0.2135 0.7459 0.040 Uiso 1 1 calc R . . . .
C5 C 0.0106(5) -0.0984(3) 0.6917(2) 0.0450(9) Uani 1 1 d . . . . .
H5 H 0.0928 -0.0946 0.6674 0.054 Uiso 1 1 calc R . . . .
C59 C -0.0774(4) 0.0744(3) 0.9307(2) 0.0419(9) Uani 1 1 d . . . . .
H59 H -0.0504 -0.0035 0.9370 0.050 Uiso 1 1 calc R . . . .
C24 C 0.2690(4) 0.3330(4) 1.04158(19) 0.0442(9) Uani 1 1 d . . . . .
H24 H 0.2459 0.3612 1.0809 0.053 Uiso 1 1 calc R . . . .
C23 C 0.2131(4) 0.2384(3) 1.02446(19) 0.0405(8) Uani 1 1 d . . . . .
H23 H 0.1535 0.1999 1.0528 0.049 Uiso 1 1 calc R . . . .
C25 C 0.3589(5) 0.3860(3) 1.0008(2) 0.0447(9) Uani 1 1 d . . . . .
H25 H 0.4003 0.4494 1.0128 0.054 Uiso 1 1 calc R . . . .
C53 C 0.0346(5) 0.6827(3) 0.8424(2) 0.0467(10) Uani 1 1 d . . . . .
H53 H 0.0182 0.7519 0.8188 0.056 Uiso 1 1 calc R . . . .
C44 C 0.1959(5) 0.2797(4) 0.5603(2) 0.0465(9) Uani 1 1 d . . . . .
H44 H 0.2647 0.3306 0.5581 0.056 Uiso 1 1 calc R . . . .
C18 C 0.4247(4) -0.1820(3) 0.8870(2) 0.0407(8) Uani 1 1 d . . . . .
H18 H 0.4386 -0.2611 0.8954 0.049 Uiso 1 1 calc R . . . .
C43 C 0.1870(6) 0.2095(4) 0.5126(3) 0.0610(13) Uani 1 1 d . . . . .
H43 H 0.2499 0.2115 0.4780 0.073 Uiso 1 1 calc R . . . .
C41 C -0.0066(6) 0.1340(4) 0.5661(3) 0.0602(13) Uani 1 1 d . . . . .
H41 H -0.0765 0.0841 0.5683 0.072 Uiso 1 1 calc R . . . .
C13 C -0.0514(4) 0.4109(3) 0.69970(19) 0.0392(8) Uani 1 1 d . . . . .
H13A H -0.0599 0.4940 0.7002 0.047 Uiso 1 1 calc R . . . .
H13B H -0.1118 0.3896 0.6688 0.047 Uiso 1 1 calc R . . . .
C8 C -0.2291(5) -0.1129(4) 0.7631(3) 0.0531(12) Uani 1 1 d . . . . .
H8 H -0.3111 -0.1180 0.7874 0.064 Uiso 1 1 calc R . . . .
C49 C 0.2853(6) 0.6633(4) 0.6137(2) 0.0543(11) Uani 1 1 d . . . . .
H49 H 0.3528 0.7081 0.6255 0.065 Uiso 1 1 calc R . . . .
C35 C 0.6462(5) 0.4981(4) 0.6368(3) 0.0538(11) Uani 1 1 d . . . . .
H35 H 0.6890 0.5570 0.6530 0.065 Uiso 1 1 calc R . . . .
C48 C 0.2090(6) 0.7005(4) 0.5652(2) 0.0582(13) Uani 1 1 d . . . . .
H48 H 0.2240 0.7704 0.5432 0.070 Uiso 1 1 calc R . . . .
C7 C -0.1902(5) -0.1901(4) 0.7194(3) 0.0618(14) Uani 1 1 d . . . . .
C32 C 0.5893(5) 0.0593(5) 0.6426(3) 0.0623(14) Uani 1 1 d . . . . .
H32 H 0.6656 0.0893 0.6573 0.075 Uiso 1 1 calc R . . . .
C30 C 0.4965(6) -0.0748(4) 0.5828(3) 0.0652(15) Uani 1 1 d . . . . .
H30 H 0.5083 -0.1355 0.5565 0.078 Uiso 1 1 calc R . . . .
C47 C 0.1098(6) 0.6358(4) 0.5484(2) 0.0575(12) Uani 1 1 d . . . . .
H47 H 0.0573 0.6611 0.5146 0.069 Uiso 1 1 calc R . . . .
C42 C 0.0846(7) 0.1363(4) 0.5161(3) 0.0678(15) Uani 1 1 d . . . . .
H42 H 0.0778 0.0878 0.4838 0.081 Uiso 1 1 calc R . . . .
C37 C 0.5850(7) 0.4061(6) 0.5507(3) 0.0755(17) Uani 1 1 d . . . . .
H37 H 0.5840 0.4018 0.5073 0.091 Uiso 1 1 calc R . . . .
C36 C 0.6452(6) 0.4910(5) 0.5739(3) 0.0714(16) Uani 1 1 d . . . . .
H36 H 0.6866 0.5455 0.5466 0.086 Uiso 1 1 calc R . . . .
C31 C 0.6066(6) -0.0293(6) 0.6038(4) 0.084(2) Uani 1 1 d . . . . .
H31 H 0.6947 -0.0587 0.5917 0.101 Uiso 1 1 calc R . . . .
O1 O -0.2845(11) -0.2604(9) 0.6998(6) 0.057(3) Uani 0.5 1 d . . P A 2
C10A C -0.366(2) -0.3039(16) 0.7558(12) 0.125(10) Uani 0.5 1 d . . P A 1
H10A H -0.4070 -0.3732 0.7484 0.187 Uiso 0.5 1 calc GR . P A 1
H10B H -0.4286 -0.2388 0.7459 0.187 Uiso 0.5 1 calc GR . P A 1
H10C H -0.3456 -0.3051 0.7993 0.187 Uiso 0.5 1 calc GR . P A 1
C40 C 0.0030(5) 0.2032(3) 0.6128(2) 0.0461(10) Uani 1 1 d . . . . .
H40 H -0.0613 0.2016 0.6469 0.055 Uiso 1 1 calc R . . . .
O1A O -0.2428(12) -0.2960(9) 0.7173(8) 0.069(3) Uani 0.5 1 d . . P A 1
C10 C -0.4159(13) -0.2592(14) 0.7294(9) 0.069(4) Uani 0.5 1 d . . P A 2
H10D H -0.4630 -0.1849 0.7218 0.103 Uiso 0.5 1 calc GR . P A 2
H10E H -0.4091 -0.2755 0.7739 0.103 Uiso 0.5 1 calc GR . P A 2
H10F H -0.4660 -0.3166 0.7128 0.103 Uiso 0.5 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 P4 2.3683(8) . ?
Ru1 P2 2.3632(9) . ?
Ru1 P3 2.3488(8) . ?
Ru1 P5 2.3688(8) . ?
Ru1 C2 2.084(3) . ?
Ru1 C1 2.064(4) . ?
P4 C15 1.849(3) . ?
P4 C11 1.843(3) . ?
P4 C21 1.838(4) . ?
P2 C45 1.845(4) . ?
P2 C39 1.840(4) . ?
P2 C13 1.855(4) . ?
P3 C51 1.834(3) . ?
P3 C57 1.836(3) . ?
P3 C14 1.843(4) . ?
P5 C33 1.838(4) . ?
P5 C27 1.838(4) . ?
P5 C12 1.862(4) . ?
P1 C1 1.545(4) . ?
C56 C55 1.393(5) . ?
C56 C51 1.377(5) . ?
C29 C28 1.398(6) . ?
C29 C30 1.369(7) . ?
C55 C54 1.391(6) . ?
C20 C15 1.390(5) . ?
C20 C19 1.394(5) . ?
C2 C3 1.205(5) . ?
C33 C34 1.383(6) . ?
C33 C38 1.387(6) . ?
C3 C4 1.439(5) . ?
C27 C28 1.383(6) . ?
C27 C32 1.390(6) . ?
C51 C52 1.392(5) . ?
C58 C57 1.393(5) . ?
C58 C59 1.395(5) . ?
C57 C62 1.400(5) . ?
C15 C16 1.394(5) . ?
C19 C18 1.386(6) . ?
C60 C61 1.386(6) . ?
C60 C59 1.378(6) . ?
C9 C4 1.398(6) . ?
C9 C8 1.395(6) . ?
C52 C53 1.401(6) . ?
C50 C45 1.370(6) . ?
C50 C49 1.410(5) . ?
C16 C17 1.394(5) . ?
C46 C45 1.405(6) . ?
C46 C47 1.387(6) . ?
C17 C18 1.370(6) . ?
C62 C61 1.396(5) . ?
C6 C5 1.383(6) . ?
C6 C7 1.378(7) . ?
C34 C35 1.397(5) . ?
C54 C53 1.372(7) . ?
C38 C37 1.392(7) . ?
C4 C5 1.397(6) . ?
C11 C12 1.519(5) . ?
C21 C22 1.390(5) . ?
C21 C26 1.395(5) . ?
C22 C23 1.394(5) . ?
C39 C44 1.389(6) . ?
C39 C40 1.384(6) . ?
C26 C25 1.401(6) . ?
C14 C13 1.509(5) . ?
C24 C23 1.383(6) . ?
C24 C25 1.380(7) . ?
C44 C43 1.391(6) . ?
C43 C42 1.392(8) . ?
C41 C42 1.375(9) . ?
C41 C40 1.366(7) . ?
C8 C7 1.386(7) . ?
C49 C48 1.370(7) . ?
C35 C36 1.379(9) . ?
C48 C47 1.386(7) . ?
C7 O1 1.415(12) . ?
C7 O1A 1.412(12) . ?
C32 C31 1.392(7) . ?
C30 C31 1.381(8) . ?
C37 C36 1.360(10) . ?
O1 C10 1.425(19) . ?
C10A O1A 1.45(2) . ?

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
P4 Ru1 P5 81.27(3) . . ?
P2 Ru1 P4 177.89(3) . . ?
P2 Ru1 P5 96.70(3) . . ?
P3 Ru1 P4 98.44(3) . . ?
P3 Ru1 P2 83.57(3) . . ?
P3 Ru1 P5 179.11(3) . . ?
C2 Ru1 P4 98.51(9) . . ?
C2 Ru1 P2 82.33(9) . . ?
C2 Ru1 P3 82.58(9) . . ?
C2 Ru1 P5 98.29(9) . . ?
C1 Ru1 P4 82.21(10) . . ?
C1 Ru1 P2 97.24(10) . . ?
C1 Ru1 P3 89.33(9) . . ?
C1 Ru1 P5 89.79(9) . . ?
C1 Ru1 C2 171.91(13) . . ?
C15 P4 Ru1 121.78(11) . . ?
C11 P4 Ru1 105.24(12) . . ?
C11 P4 C15 99.25(15) . . ?
C21 P4 Ru1 122.56(11) . . ?
C21 P4 C15 100.88(15) . . ?
C21 P4 C11 103.44(16) . . ?
C45 P2 Ru1 124.96(14) . . ?
C45 P2 C13 97.57(18) . . ?
C39 P2 Ru1 118.48(11) . . ?
C39 P2 C45 99.21(17) . . ?
C39 P2 C13 103.31(18) . . ?
C13 P2 Ru1 109.66(13) . . ?
C51 P3 Ru1 116.69(11) . . ?
C51 P3 C57 102.42(15) . . ?
C51 P3 C14 105.77(17) . . ?
C57 P3 Ru1 123.35(11) . . ?
C57 P3 C14 98.06(16) . . ?
C14 P3 Ru1 107.94(12) . . ?
C33 P5 Ru1 118.58(13) . . ?
C33 P5 C12 102.30(17) . . ?
C27 P5 Ru1 123.55(13) . . ?
C27 P5 C33 100.31(19) . . ?
C27 P5 C12 99.83(18) . . ?
C12 P5 Ru1 108.95(12) . . ?
C51 C56 C55 121.2(3) . . ?
C30 C29 C28 121.3(4) . . ?
C54 C55 C56 119.2(4) . . ?
C15 C20 C19 120.6(4) . . ?
C3 C2 Ru1 174.4(3) . . ?
C34 C33 P5 120.4(3) . . ?
C34 C33 C38 118.1(4) . . ?
C38 C33 P5 121.4(3) . . ?
P1 C1 Ru1 172.3(2) . . ?
C2 C3 C4 178.5(4) . . ?
C28 C27 P5 121.4(3) . . ?
C28 C27 C32 119.4(4) . . ?
C32 C27 P5 119.2(3) . . ?
C56 C51 P3 119.2(2) . . ?
C56 C51 C52 119.0(3) . . ?
C52 C51 P3 121.1(3) . . ?
C57 C58 C59 120.2(3) . . ?
C58 C57 P3 121.4(3) . . ?
C58 C57 C62 118.9(3) . . ?
C62 C57 P3 119.6(3) . . ?
C20 C15 P4 121.1(3) . . ?
C20 C15 C16 118.7(3) . . ?
C16 C15 P4 120.1(3) . . ?
C18 C19 C20 120.0(4) . . ?
C59 C60 C61 120.1(3) . . ?
C8 C9 C4 121.6(4) . . ?
C51 C52 C53 120.2(4) . . ?
C45 C50 C49 119.8(4) . . ?
C27 C28 C29 119.5(4) . . ?
C15 C16 C17 120.3(4) . . ?
C47 C46 C45 120.1(4) . . ?
C18 C17 C16 120.5(4) . . ?
C50 C45 P2 121.9(3) . . ?
C50 C45 C46 119.6(4) . . ?
C46 C45 P2 118.4(3) . . ?
C61 C62 C57 120.5(3) . . ?
C7 C6 C5 119.6(4) . . ?
C33 C34 C35 120.9(4) . . ?
C53 C54 C55 120.4(3) . . ?
C33 C38 C37 120.8(5) . . ?
C60 C61 C62 119.8(4) . . ?
C9 C4 C3 120.6(3) . . ?
C5 C4 C3 121.6(4) . . ?
C5 C4 C9 117.9(3) . . ?
C12 C11 P4 106.9(2) . . ?
C22 C21 P4 119.4(3) . . ?
C22 C21 C26 118.7(3) . . ?
C26 C21 P4 121.9(3) . . ?
C21 C22 C23 120.6(4) . . ?
C44 C39 P2 119.2(3) . . ?
C40 C39 P2 121.9(3) . . ?
C40 C39 C44 118.9(4) . . ?
C21 C26 C25 120.2(4) . . ?
C13 C14 P3 112.6(3) . . ?
C11 C12 P5 112.3(2) . . ?
C6 C5 C4 121.2(4) . . ?
C60 C59 C58 120.5(4) . . ?
C25 C24 C23 119.1(4) . . ?
C24 C23 C22 120.6(4) . . ?
C24 C25 C26 120.7(4) . . ?
C54 C53 C52 120.0(4) . . ?
C39 C44 C43 120.4(4) . . ?
C17 C18 C19 119.9(3) . . ?
C44 C43 C42 119.2(5) . . ?
C40 C41 C42 120.2(5) . . ?
C14 C13 P2 113.8(3) . . ?
C7 C8 C9 118.4(4) . . ?
C48 C49 C50 120.6(4) . . ?
C36 C35 C34 119.6(5) . . ?
C49 C48 C47 119.7(4) . . ?
C6 C7 C8 121.4(4) . . ?
C6 C7 O1 116.8(7) . . ?
C6 C7 O1A 111.6(7) . . ?
C8 C7 O1 120.2(6) . . ?
C8 C7 O1A 125.0(8) . . ?
C27 C32 C31 120.1(5) . . ?
C29 C30 C31 119.1(4) . . ?
C48 C47 C46 120.2(4) . . ?
C41 C42 C43 120.2(4) . . ?
C36 C37 C38 120.3(5) . . ?
C37 C36 C35 120.2(5) . . ?
C30 C31 C32 120.5(5) . . ?
C7 O1 C10 119.6(12) . . ?
C41 C40 C39 121.1(5) . . ?
C7 O1A C10A 111.7(12) . . ?

_olex2_computing_structure_refinement_long 'ShelXL (Sheldrick, 2008)'
_database_code_depnum_ccdc_archive 'CCDC 990881'
