#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/54/4105493.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_4105493
loop_
_publ_author_name
'Chia-Pei Chung'
'Chien-Chih Chen'
'Ying-Chih Lin'
'Yi-Hong Liu'
'Yu Wang'
_publ_section_title
;
 Reactions of Ruthenium Cp Phosphine Complex with
 4,4-Disubstituted-1,6-Enynes: Effect of Methyl Substituents in the
 Olefinic Fraction
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              18366
_journal_page_last               18375
_journal_paper_doi               10.1021/ja906745j
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C60.5 H53 F6 O0.5 P3 Ru'
_chemical_formula_weight         1096.01
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 91.06(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.282(2)
_cell_length_b                   21.112(4)
_cell_length_c                   22.568(5)
_cell_measurement_reflns_used    73155
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     5374.5(18)
_computing_cell_refinement       'HKL Denzo & Scalepack (Otwinowski & Minor)'
_computing_data_collection       'COLLECT (Nonius BV)'
_computing_data_reduction        'HKL Denzo & Scalepack (Otwinowski & Minor)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       CCD
_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  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0404
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            35840
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.441
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_correction_T_min  0.916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995) 
;
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_F_000             2252
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.576
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       0.0025(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     725
_refine_ls_number_reflns         12293
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.087
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0716P)²+1.3896P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1176
_refine_ls_wR_factor_ref         0.1335
_reflns_number_gt                8980
_reflns_number_total             12293
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja906745j_si_002.cif
_cod_data_source_block           ic13196
_cod_original_cell_volume        5374.6(19)
_cod_original_formula_sum        'C60.50 H53 F6 O0.50 P3 Ru'
_cod_database_code               4105493
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.919780(18) 0.634444(10) 0.603010(9) 0.03964(9) Uani 1 1 d . . .
P1 P 1.09584(6) 0.67304(3) 0.56029(3) 0.04070(16) Uani 1 1 d . . .
P2 P 0.98202(7) 0.63756(3) 0.70280(3) 0.04216(17) Uani 1 1 d . . .
C1 C 0.8456(2) 0.71306(14) 0.60578(11) 0.0439(6) Uani 1 1 d . A .
C2 C 0.7835(3) 0.76550(14) 0.60511(13) 0.0478(6) Uani 1 1 d . . .
C3 C 0.7260(3) 0.79145(16) 0.66048(15) 0.0611(8) Uani 0.744(16) 1 d P A 1
H3A H 0.7334 0.7608 0.6924 0.073 Uiso 0.744(16) 1 calc PR A 1
H3B H 0.7660 0.8300 0.6729 0.073 Uiso 0.744(16) 1 calc PR A 1
C4 C 0.5978(6) 0.8051(4) 0.6480(4) 0.0623(19) Uani 0.744(16) 1 d P A 1
H4A H 0.5782 0.8327 0.6173 0.075 Uiso 0.744(16) 1 calc PR A 1
C5 C 0.5120(10) 0.7800(4) 0.6782(4) 0.091(3) Uani 0.744(16) 1 d P A 1
H5A H 0.5293 0.7521 0.7091 0.109 Uiso 0.744(16) 1 calc PR A 1
H5B H 0.4336 0.7899 0.6688 0.109 Uiso 0.744(16) 1 calc PR A 1
C3' C 0.7260(3) 0.79145(16) 0.66048(15) 0.0611(8) Uani 0.256(16) 1 d P A 2
H3'A H 0.7683 0.7740 0.6945 0.073 Uiso 0.256(16) 1 calc PR A 2
H3'B H 0.7388 0.8369 0.6611 0.073 Uiso 0.256(16) 1 calc PR A 2
C4' C 0.595(2) 0.7799(15) 0.6692(10) 0.082(7) Uani 0.256(16) 1 d PD A 2
H4'A H 0.5768 0.7454 0.6930 0.098 Uiso 0.256(16) 1 calc PR A 2
C5' C 0.507(3) 0.8101(14) 0.6489(13) 0.097(9) Uani 0.256(16) 1 d PD A 2
H5'A H 0.5189 0.8452 0.6247 0.117 Uiso 0.256(16) 1 calc PR A 2
H5'B H 0.4309 0.7974 0.6581 0.117 Uiso 0.256(16) 1 calc PR A 2
C6 C 0.7842(3) 0.80710(15) 0.55236(14) 0.0548(7) Uani 1 1 d . A .
H6A H 0.8219 0.8458 0.5584 0.066 Uiso 1 1 calc R . .
C7 C 0.7397(3) 0.79863(15) 0.49728(14) 0.0552(7) Uani 1 1 d . . .
C8 C 0.6649(3) 0.74380(15) 0.47721(13) 0.0526(7) Uani 1 1 d . A .
C9 C 0.5883(3) 0.71208(17) 0.51443(14) 0.0583(8) Uani 1 1 d . . .
H9A H 0.5826 0.7248 0.5537 0.070 Uiso 1 1 calc R A .
C10 C 0.5199(3) 0.66173(18) 0.49382(16) 0.0641(8) Uani 1 1 d . A .
H10A H 0.4696 0.6409 0.5195 0.077 Uiso 1 1 calc R . .
C11 C 0.5259(3) 0.64221(18) 0.43560(17) 0.0680(9) Uani 1 1 d . . .
H11A H 0.4802 0.6084 0.4220 0.082 Uiso 1 1 calc R A .
C12 C 0.6001(4) 0.6733(2) 0.39804(16) 0.0735(10) Uani 1 1 d . A .
H12A H 0.6048 0.6604 0.3587 0.088 Uiso 1 1 calc R . .
C13 C 0.6681(3) 0.72392(18) 0.41812(15) 0.0654(9) Uani 1 1 d . . .
H13A H 0.7169 0.7450 0.3918 0.079 Uiso 1 1 calc R A .
C14 C 0.7652(4) 0.84839(17) 0.45241(15) 0.0636(9) Uani 1 1 d . A .
C15 C 0.8821(4) 0.8684(2) 0.4436(2) 0.0882(13) Uani 1 1 d . . .
H15A H 0.9438 0.8491 0.4647 0.106 Uiso 1 1 calc R A .
C16 C 0.9070(6) 0.9166(2) 0.4040(2) 0.1069(16) Uani 1 1 d . A .
H16A H 0.9849 0.9296 0.3989 0.128 Uiso 1 1 calc R . .
C17 C 0.8169(6) 0.9449(2) 0.3725(2) 0.1045(17) Uani 1 1 d . . .
H17A H 0.8339 0.9770 0.3457 0.125 Uiso 1 1 calc R A .
C18 C 0.7027(6) 0.9265(2) 0.37989(18) 0.0934(15) Uani 1 1 d . A .
H18A H 0.6419 0.9465 0.3587 0.112 Uiso 1 1 calc R . .
C19 C 0.6763(4) 0.87736(18) 0.41951(17) 0.0765(11) Uani 1 1 d . . .
H19A H 0.5982 0.8642 0.4236 0.092 Uiso 1 1 calc R A .
C20 C 0.9131(3) 0.55881(14) 0.53270(14) 0.0542(7) Uani 1 1 d . . .
H20A H 0.9670 0.5555 0.4993 0.065 Uiso 1 1 calc R . .
C21 C 0.9281(3) 0.52777(14) 0.58806(15) 0.0556(8) Uani 1 1 d . . .
H21A H 0.9935 0.4995 0.5997 0.067 Uiso 1 1 calc R . .
C22 C 0.8268(3) 0.54171(15) 0.62169(16) 0.0603(8) Uani 1 1 d . . .
H22A H 0.8099 0.5248 0.6611 0.072 Uiso 1 1 calc R . .
C23 C 0.7492(3) 0.57997(16) 0.58672(16) 0.0619(9) Uani 1 1 d . . .
H23A H 0.6698 0.5939 0.5979 0.074 Uiso 1 1 calc R . .
C24 C 0.8021(3) 0.59088(15) 0.53176(15) 0.0569(8) Uani 1 1 d . . .
H24A H 0.7660 0.6131 0.4978 0.068 Uiso 1 1 calc R . .
C25 C 1.2249(2) 0.62539(13) 0.58204(12) 0.0441(6) Uani 1 1 d . . .
C26 C 1.3095(3) 0.64747(16) 0.62265(13) 0.0524(7) Uani 1 1 d . . .
H26A H 1.3050 0.6887 0.6370 0.063 Uiso 1 1 calc R . .
C27 C 1.4009(3) 0.6076(2) 0.64184(15) 0.0655(9) Uani 1 1 d . . .
H27A H 1.4562 0.6223 0.6696 0.079 Uiso 1 1 calc R . .
C28 C 1.4104(3) 0.54764(19) 0.62053(17) 0.0699(10) Uani 1 1 d . . .
H28A H 1.4725 0.5218 0.6334 0.084 Uiso 1 1 calc R . .
C29 C 1.3285(3) 0.52526(17) 0.58003(17) 0.0672(9) Uani 1 1 d . . .
H29A H 1.3354 0.4844 0.5651 0.081 Uiso 1 1 calc R . .
C30 C 1.2354(3) 0.56361(15) 0.56148(15) 0.0547(7) Uani 1 1 d . . .
H30A H 1.1790 0.5478 0.5348 0.066 Uiso 1 1 calc R . .
C31 C 1.0896(3) 0.66483(14) 0.47910(12) 0.0474(6) Uani 1 1 d . . .
C32 C 1.1835(3) 0.64324(17) 0.44571(14) 0.0598(8) Uani 1 1 d . . .
H32A H 1.2535 0.6309 0.4648 0.072 Uiso 1 1 calc R . .
C33 C 1.1751(4) 0.63973(19) 0.38474(16) 0.0730(10) Uani 1 1 d . . .
H33A H 1.2390 0.6253 0.3631 0.088 Uiso 1 1 calc R . .
C34 C 1.0729(4) 0.6575(3) 0.35631(16) 0.0877(13) Uani 1 1 d . . .
H34A H 1.0660 0.6537 0.3153 0.105 Uiso 1 1 calc R . .
C35 C 0.9801(4) 0.6811(3) 0.38816(17) 0.0954(15) Uani 1 1 d . . .
H35A H 0.9117 0.6948 0.3685 0.114 Uiso 1 1 calc R . .
C36 C 0.9878(3) 0.68454(19) 0.44936(15) 0.0675(9) Uani 1 1 d . . .
H36A H 0.9242 0.7002 0.4706 0.081 Uiso 1 1 calc R . .
C37 C 1.1509(3) 0.75486(14) 0.56447(12) 0.0476(6) Uani 1 1 d . . .
C38 C 1.2608(3) 0.76892(17) 0.53984(17) 0.0678(9) Uani 1 1 d . . .
H38A H 1.3062 0.7366 0.5239 0.081 Uiso 1 1 calc R . .
C39 C 1.3022(4) 0.83039(19) 0.5390(2) 0.0849(12) Uani 1 1 d . . .
H39A H 1.3758 0.8392 0.5230 0.102 Uiso 1 1 calc R . .
C40 C 1.2347(4) 0.87875(19) 0.5617(2) 0.0836(12) Uani 1 1 d . . .
H40A H 1.2633 0.9201 0.5615 0.100 Uiso 1 1 calc R . .
C41 C 1.1251(4) 0.86618(16) 0.58471(19) 0.0746(11) Uani 1 1 d . . .
H41A H 1.0789 0.8990 0.5992 0.090 Uiso 1 1 calc R . .
C42 C 1.0838(3) 0.80427(15) 0.58613(15) 0.0581(8) Uani 1 1 d . . .
H42A H 1.0098 0.7959 0.6019 0.070 Uiso 1 1 calc R . .
C43 C 1.1020(3) 0.69025(13) 0.72650(12) 0.0452(6) Uani 1 1 d . . .
C44 C 1.2053(3) 0.67014(16) 0.75525(13) 0.0547(7) Uani 1 1 d . . .
H44A H 1.2179 0.6272 0.7621 0.066 Uiso 1 1 calc R . .
C45 C 1.2897(3) 0.71420(18) 0.77372(14) 0.0631(9) Uani 1 1 d . . .
H45A H 1.3588 0.7007 0.7929 0.076 Uiso 1 1 calc R . .
C46 C 1.2714(3) 0.77695(18) 0.76374(15) 0.0683(10) Uani 1 1 d . . .
H46A H 1.3290 0.8061 0.7755 0.082 Uiso 1 1 calc R . .
C47 C 1.1690(4) 0.79784(16) 0.73653(16) 0.0683(9) Uani 1 1 d . . .
H47A H 1.1566 0.8410 0.7307 0.082 Uiso 1 1 calc R . .
C48 C 1.0845(3) 0.75465(15) 0.71789(14) 0.0572(8) Uani 1 1 d . . .
H48A H 1.0151 0.7688 0.6994 0.069 Uiso 1 1 calc R . .
C49 C 1.0276(3) 0.55897(13) 0.72879(13) 0.0483(6) Uani 1 1 d . . .
C50 C 0.9592(3) 0.52425(15) 0.76719(15) 0.0598(8) Uani 1 1 d . . .
H50A H 0.8887 0.5411 0.7809 0.072 Uiso 1 1 calc R . .
C51 C 0.9950(4) 0.46442(17) 0.78538(18) 0.0727(10) Uani 1 1 d . . .
H51A H 0.9469 0.4408 0.8101 0.087 Uiso 1 1 calc R . .
C52 C 1.1007(4) 0.43982(17) 0.76723(17) 0.0736(10) Uani 1 1 d . . .
H52A H 1.1264 0.4007 0.7814 0.088 Uiso 1 1 calc R . .
C53 C 1.1688(3) 0.47301(16) 0.72803(16) 0.0673(9) Uani 1 1 d . . .
H53A H 1.2397 0.4560 0.7149 0.081 Uiso 1 1 calc R . .
C54 C 1.1316(3) 0.53175(15) 0.70813(14) 0.0560(7) Uani 1 1 d . . .
H54A H 1.1766 0.5534 0.6806 0.067 Uiso 1 1 calc R . .
C55 C 0.8673(3) 0.65884(15) 0.75589(14) 0.0530(7) Uani 1 1 d . . .
C56 C 0.7503(3) 0.64200(17) 0.74576(17) 0.0650(9) Uani 1 1 d . . .
H56A H 0.7282 0.6234 0.7099 0.078 Uiso 1 1 calc R . .
C57 C 0.6653(4) 0.6525(2) 0.7885(2) 0.0844(12) Uani 1 1 d . . .
H57A H 0.5870 0.6407 0.7812 0.101 Uiso 1 1 calc R . .
C58 C 0.6968(5) 0.6803(2) 0.8417(2) 0.1004(16) Uani 1 1 d . . .
H58A H 0.6403 0.6871 0.8705 0.121 Uiso 1 1 calc R . .
C59 C 0.8119(5) 0.6978(3) 0.8515(2) 0.1084(17) Uani 1 1 d . . .
H59A H 0.8331 0.7178 0.8869 0.130 Uiso 1 1 calc R . .
C60 C 0.8980(4) 0.6863(2) 0.80956(17) 0.0799(11) Uani 1 1 d . . .
H60A H 0.9765 0.6971 0.8177 0.096 Uiso 1 1 calc R . .
P3 P 0.91127(9) 0.94730(5) 0.74510(5) 0.0742(3) Uani 1 1 d D . .
F1 F 0.9391(8) 0.8912(5) 0.7021(5) 0.131(5) Uani 0.491(10) 1 d PD B 1
F2 F 0.8852(11) 1.0117(5) 0.7792(6) 0.137(5) Uani 0.491(10) 1 d PD B 1
F3 F 0.9459(14) 0.9195(5) 0.8030(4) 0.165(5) Uani 0.491(10) 1 d PD B 1
F4 F 0.7821(9) 0.9235(8) 0.7542(5) 0.153(6) Uani 0.491(10) 1 d PD B 1
F5 F 0.8741(15) 0.9873(6) 0.6879(4) 0.202(7) Uani 0.491(10) 1 d PD B 1
F6 F 1.0414(7) 0.9675(8) 0.7384(6) 0.150(5) Uani 0.491(10) 1 d PD B 1
F1' F 0.7926(9) 0.9524(8) 0.7175(8) 0.209(9) Uani 0.509(10) 1 d PD B 2
F2' F 1.0335(8) 0.9338(5) 0.7809(6) 0.121(3) Uani 0.509(10) 1 d PD B 2
F3' F 0.9684(17) 1.0095(5) 0.7326(7) 0.213(7) Uani 0.509(10) 1 d PD B 2
F4' F 0.8674(8) 0.9726(8) 0.8070(6) 0.165(6) Uani 0.509(10) 1 d PD B 2
F5' F 0.8848(11) 0.8754(4) 0.7662(4) 0.152(5) Uani 0.509(10) 1 d PD B 2
F6' F 0.9596(14) 0.9187(8) 0.6916(4) 0.202(7) Uani 0.509(10) 1 d PD B 2
O1 O 1.4503(11) 0.9858(5) 0.4922(6) 0.186(7) Uani 0.50 1 d P . 3
H1 H 1.4375 0.9629 0.4891 0.224 Uiso 0.50 1 d PR . 3
C61 C 1.368(2) 1.0109(7) 0.4458(6) 0.239(13) Uani 0.50 1 d P C 3
H61A H 1.2977 1.0269 0.4640 0.358 Uiso 0.50 1 calc PR C 3
H61B H 1.3465 0.9775 0.4187 0.358 Uiso 0.50 1 calc PR C 3
H61C H 1.4059 1.0444 0.4246 0.358 Uiso 0.50 1 calc PR C 3
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'
F F 0.0171 0.0103 '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'
O O 0.0106 0.0060 '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
C1 Ru1 C20 130.33(12) .
C1 Ru1 C24 97.36(12) .
C20 Ru1 C24 36.77(11) .
C1 Ru1 C22 123.70(13) .
C20 Ru1 C22 60.55(12) .
C24 Ru1 C22 60.84(13) .
C1 Ru1 C23 94.41(12) .
C20 Ru1 C23 60.56(12) .
C24 Ru1 C23 36.16(12) .
C22 Ru1 C23 36.53(13) .
C1 Ru1 C21 155.00(12) .
C20 Ru1 C21 36.48(12) .
C24 Ru1 C21 61.21(12) .
C22 Ru1 C21 36.28(12) .
C23 Ru1 C21 60.79(12) .
C1 Ru1 P2 93.99(8) .
C20 Ru1 P2 134.55(9) .
C24 Ru1 P2 148.73(9) .
C22 Ru1 P2 88.68(9) .
C23 Ru1 P2 114.08(10) .
C21 Ru1 P2 99.04(9) .
C1 Ru1 P1 95.05(9) .
C20 Ru1 P1 88.54(9) .
C24 Ru1 P1 109.65(9) .
C22 Ru1 P1 140.19(9) .
C23 Ru1 P1 145.55(9) .
C21 Ru1 P1 104.03(9) .
P2 Ru1 P1 98.20(3) .
C25 P1 C37 103.69(13) .
C25 P1 C31 103.36(13) .
C37 P1 C31 98.42(13) .
C25 P1 Ru1 111.78(9) .
C37 P1 Ru1 125.99(10) .
C31 P1 Ru1 110.83(10) .
C43 P2 C49 104.84(13) .
C43 P2 C55 100.80(14) .
C49 P2 C55 102.12(14) .
C43 P2 Ru1 120.37(9) .
C49 P2 Ru1 111.06(9) .
C55 P2 Ru1 115.53(11) .
C2 C1 Ru1 173.9(2) .
C1 C2 C6 120.0(3) .
C1 C2 C3 122.1(3) .
C6 C2 C3 117.1(3) .
C4 C3 C2 109.9(4) .
C5 C4 C3 123.2(12) .
C7 C6 C2 131.2(3) .
C6 C7 C14 117.5(3) .
C6 C7 C8 125.5(3) .
C14 C7 C8 117.0(3) .
C9 C8 C13 117.3(3) .
C9 C8 C7 122.9(3) .
C13 C8 C7 119.7(3) .
C8 C9 C10 121.0(3) .
C11 C10 C9 120.7(3) .
C12 C11 C10 119.1(3) .
C11 C12 C13 120.5(3) .
C12 C13 C8 121.2(3) .
C19 C14 C15 117.8(4) .
C19 C14 C7 122.0(4) .
C15 C14 C7 120.2(3) .
C16 C15 C14 121.0(5) .
C17 C16 C15 119.9(5) .
C18 C17 C16 120.6(5) .
C17 C18 C19 120.1(5) .
C14 C19 C18 120.6(5) .
C21 C20 C24 108.9(3) .
C21 C20 Ru1 72.84(17) .
C24 C20 Ru1 72.01(16) .
C22 C21 C20 107.0(3) .
C22 C21 Ru1 71.27(17) .
C20 C21 Ru1 70.68(16) .
C21 C22 C23 108.5(3) .
C21 C22 Ru1 72.44(17) .
C23 C22 Ru1 71.81(18) .
C24 C23 C22 108.4(3) .
C24 C23 Ru1 71.75(18) .
C22 C23 Ru1 71.66(17) .
C23 C24 C20 107.3(3) .
C23 C24 Ru1 72.09(17) .
C20 C24 Ru1 71.21(16) .
C30 C25 C26 118.2(3) .
C30 C25 P1 119.9(2) .
C26 C25 P1 121.7(2) .
C25 C26 C27 119.8(3) .
C28 C27 C26 121.0(3) .
C27 C28 C29 120.0(3) .
C28 C29 C30 119.9(3) .
C29 C30 C25 121.1(3) .
C36 C31 C32 118.1(3) .
C36 C31 P1 118.1(2) .
C32 C31 P1 123.7(2) .
C33 C32 C31 121.3(3) .
C34 C33 C32 119.8(4) .
C33 C34 C35 120.0(3) .
C34 C35 C36 120.4(4) .
C31 C36 C35 120.3(3) .
C42 C37 C38 118.3(3) .
C42 C37 P1 122.7(2) .
C38 C37 P1 118.7(2) .
C39 C38 C37 120.5(3) .
C38 C39 C40 120.1(4) .
C41 C40 C39 120.3(4) .
C40 C41 C42 119.7(4) .
C37 C42 C41 121.1(3) .
C48 C43 C44 118.7(3) .
C48 C43 P2 117.0(2) .
C44 C43 P2 124.2(2) .
C45 C44 C43 120.0(3) .
C46 C45 C44 120.1(3) .
C45 C46 C47 120.8(3) .
C46 C47 C48 119.7(3) .
C47 C48 C43 120.6(3) .
C50 C49 C54 118.3(3) .
C50 C49 P2 121.7(2) .
C54 C49 P2 120.0(2) .
C49 C50 C51 120.4(3) .
C52 C51 C50 120.5(3) .
C53 C52 C51 119.9(3) .
C52 C53 C54 119.8(3) .
C53 C54 C49 120.9(3) .
C56 C55 C60 118.4(3) .
C56 C55 P2 120.8(3) .
C60 C55 P2 120.5(3) .
C55 C56 C57 120.9(4) .
C58 C57 C56 120.2(4) .
C59 C58 C57 119.1(4) .
C58 C59 C60 121.1(4) .
C55 C60 C59 120.3(4) .
F1' P3 F6' 91.8(8) .
F1' P3 F3 128.9(10) .
F6' P3 F3 117.9(8) .
F1' P3 F3' 104.4(9) .
F6' P3 F3' 92.2(9) .
F3 P3 F3' 114.2(7) .
F1' P3 F6 143.2(10) .
F6' P3 F6 70.3(7) .
F3 P3 F6 87.7(6) .
F3' P3 F6 47.2(6) .
F1' P3 F4 39.9(7) .
F6' P3 F4 109.8(8) .
F3 P3 F4 89.4(7) .
F3' P3 F4 135.8(9) .
F6 P3 F4 176.7(9) .
F1' P3 F1 89.1(5) .
F6' P3 F1 25.2(7) .
F3 P3 F1 101.2(7) .
F3' P3 F1 117.1(9) .
F6 P3 F1 86.9(6) .
F4 P3 F1 92.1(6) .
F1' P3 F4' 93.0(7) .
F6' P3 F4' 173.6(9) .
F3 P3 F4' 55.7(6) .
F3' P3 F4' 90.8(7) .
F6 P3 F4' 107.9(5) .
F4 P3 F4' 71.6(5) .
F1 P3 F4' 150.6(8) .
F1' P3 F2 88.1(6) .
F6' P3 F2 145.6(9) .
F3 P3 F2 87.8(6) .
F3' P3 F2 54.8(6) .
F6 P3 F2 89.7(6) .
F4 P3 F2 91.7(8) .
F1 P3 F2 170.3(8) .
F4' P3 F2 39.0(5) .
F1' P3 F5 52.6(7) .
F6' P3 F5 69.3(7) .
F3 P3 F5 171.3(7) .
F3' P3 F5 59.2(6) .
F6 P3 F5 90.6(8) .
F4 P3 F5 92.5(6) .
F1 P3 F5 87.2(6) .
F4' P3 F5 117.0(9) .
F2 P3 F5 83.7(7) .
F1' P3 F2' 171.9(10) .
F6' P3 F2' 90.7(7) .
F3 P3 F2' 43.7(5) .
F3' P3 F2' 83.2(6) .
F6 P3 F2' 44.7(4) .
F4 P3 F2' 132.2(7) .
F1 P3 F2' 89.8(4) .
F4' P3 F2' 84.0(6) .
F2 P3 F2' 94.2(4) .
F5 P3 F2' 135.3(8) .
F1' P3 F5' 91.3(7) .
F6' P3 F5' 85.9(6) .
F3 P3 F5' 54.2(5) .
F3' P3 F5' 164.3(7) .
F6 P3 F5' 118.1(8) .
F4 P3 F5' 58.8(6) .
F1 P3 F5' 60.9(5) .
F4' P3 F5' 89.7(7) .
F2 P3 F5' 128.5(7) .
F5 P3 F5' 133.4(6) .
F2' P3 F5' 81.2(6) .
O1 O1 C61 123.2(15) 3_876
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 C1 1.860(3) .
Ru1 C20 2.251(3) .
Ru1 C24 2.262(3) .
Ru1 C22 2.264(3) .
Ru1 C23 2.266(3) .
Ru1 C21 2.280(3) .
Ru1 P2 2.3474(9) .
Ru1 P1 2.3685(9) .
P1 C25 1.830(3) .
P1 C37 1.837(3) .
P1 C31 1.840(3) .
P2 C43 1.825(3) .
P2 C49 1.830(3) .
P2 C55 1.836(3) .
C1 C2 1.310(4) .
C2 C6 1.479(4) .
C2 C3 1.521(4) .
C3 C4 1.497(8) .
C4 C5 1.305(11) .
C4' C5' 1.26(2) .
C6 C7 1.344(4) .
C7 C14 1.491(5) .
C7 C8 1.498(5) .
C8 C9 1.389(5) .
C8 C13 1.399(4) .
C9 C10 1.388(5) .
C10 C11 1.380(5) .
C11 C12 1.370(5) .
C12 C13 1.387(5) .
C14 C19 1.380(5) .
C14 C15 1.402(6) .
C15 C16 1.385(6) .
C16 C17 1.368(8) .
C17 C18 1.359(7) .
C18 C19 1.405(6) .
C20 C21 1.418(5) .
C20 C24 1.424(4) .
C21 C22 1.415(5) .
C22 C23 1.420(5) .
C23 C24 1.405(5) .
C25 C30 1.390(4) .
C25 C26 1.391(4) .
C26 C27 1.394(5) .
C27 C28 1.360(6) .
C28 C29 1.372(5) .
C29 C30 1.385(4) .
C31 C36 1.384(4) .
C31 C32 1.389(4) .
C32 C33 1.379(5) .
C33 C34 1.362(6) .
C34 C35 1.374(6) .
C35 C36 1.384(5) .
C37 C42 1.383(4) .
C37 C38 1.400(4) .
C38 C39 1.380(5) .
C39 C40 1.379(6) .
C40 C41 1.376(6) .
C41 C42 1.388(5) .
C43 C48 1.387(4) .
C43 C44 1.390(4) .
C44 C45 1.390(5) .
C45 C46 1.359(5) .
C46 C47 1.371(5) .
C47 C48 1.380(5) .
C49 C50 1.381(4) .
C49 C54 1.395(4) .
C50 C51 1.386(5) .
C51 C52 1.370(6) .
C52 C53 1.374(5) .
C53 C54 1.381(5) .
C55 C56 1.381(5) .
C55 C60 1.381(5) .
C56 C57 1.392(5) .
C57 C58 1.376(7) .
C58 C59 1.365(7) .
C59 C60 1.390(6) .
P3 F1' 1.471(8) .
P3 F6' 1.465(8) .
P3 F3 1.478(6) .
P3 F3' 1.493(9) .
P3 F6 1.539(6) .
P3 F4 1.559(8) .
P3 F1 1.566(7) .
P3 F4' 1.583(8) .
P3 F2 1.592(7) .
P3 F5 1.593(7) .
P3 F2' 1.611(6) .
P3 F5' 1.620(7) .
O1 O1 1.31(2) 3_876
O1 C61 1.49(2) .
