#------------------------------------------------------------------------------
#$Date: 2016-08-07 12:31:52 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185586 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/55/7055545.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_7055545
loop_
_publ_author_name
'Spörler, Susanne'
'Strinitz, Frank'
'Rodehutskors, Philipp'
'Müller, Lisa'
'Waterloo, Andreas R.'
'Dürr, Maximilian'
'Hübner, Eike'
'Ivanović-Burmazović, Ivana'
'Tykwinski, Rik R.'
'Burzlaff, Nicolai'
_publ_section_title
;
 Carbon-rich cyclopentadienyl ruthenium allenylidene complexes
;
_journal_issue                   7
_journal_name_full               'New J. Chem.'
_journal_page_first              6127
_journal_paper_doi               10.1039/C5NJ03556B
_journal_volume                  40
_journal_year                    2016
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C57 H43 F6 O P3 Ru, C4 H10 O'
_chemical_formula_sum            'C61 H53 F6 O2 P3 Ru'
_chemical_formula_weight         1126.01
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-04-26T18:01:49-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2016-04-26 deposited with the CCDC.
2016-05-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.143(3)
_cell_length_b                   25.5375(12)
_cell_length_c                   16.4850(16)
_cell_measurement_reflns_used    288
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      6
_cell_measurement_wavelength     0.71073
_cell_volume                     11005.8(17)
_computing_cell_refinement       'EVALCCD (Duisenberg, 2003)'
_computing_data_collection       'COLLECT (Bruker-Nonius, 2002)'
_computing_data_reduction        'EVALCCD (Duisenberg, 2003)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method
;
 φ- and ω-rotations with 1.20 ° and 144 sec per frame
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            100441
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.71
_exptl_absorpt_coefficient_mu    0.435
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6443
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4624
_exptl_crystal_size_max          0.76
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.51
_refine_diff_density_min         -1.776
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     682
_refine_ls_number_reflns         12797
_refine_ls_number_restraints     107
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.083
_refine_ls_R_factor_gt           0.0599
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0988P)²+43.0095P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1745
_refine_ls_wR_factor_ref         0.1953
_reflns_number_gt                9846
_reflns_number_total             12797
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5nj03556b2.cif
_cod_data_source_block           ssbu04
_cod_depositor_comments
'Adding full bibliography for 7055545--7055547.cif.'
_cod_database_code               7055545
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.12376(18) 0.68777(16) 0.2248(3) 0.0249(9) Uani 1 1 d .
H1 H 0.1153 0.6914 0.1703 0.03 Uiso 1 1 calc R
C2 C 0.08856(17) 0.68542(16) 0.2903(3) 0.0252(10) Uani 1 1 d .
H2 H 0.0531 0.6872 0.2863 0.03 Uiso 1 1 calc R
C3 C 0.11723(18) 0.67987(17) 0.3628(3) 0.0249(9) Uani 1 1 d .
H3 H 0.1036 0.6772 0.4147 0.03 Uiso 1 1 calc R
C4 C 0.16995(17) 0.67901(17) 0.3431(3) 0.0253(9) Uani 1 1 d .
H4 H 0.1969 0.676 0.3796 0.03 Uiso 1 1 calc R
C5 C 0.17421(17) 0.68359(16) 0.2568(3) 0.0255(9) Uani 1 1 d .
H5 H 0.2044 0.6838 0.227 0.031 Uiso 1 1 calc R
C11 C 0.23380(16) 0.57872(17) 0.1584(3) 0.0200(8) Uani 1 1 d .
C12 C 0.28335(18) 0.5626(2) 0.1390(3) 0.0328(11) Uani 1 1 d .
H12 H 0.3032 0.5456 0.1776 0.039 Uiso 1 1 calc R
C13 C 0.3030(2) 0.5718(2) 0.0619(3) 0.0406(13) Uani 1 1 d .
H13 H 0.3363 0.5616 0.0497 0.049 Uiso 1 1 calc R
C14 C 0.2736(2) 0.5961(2) 0.0032(3) 0.0366(12) Uani 1 1 d .
H14 H 0.2867 0.6017 -0.0485 0.044 Uiso 1 1 calc R
C15 C 0.22475(19) 0.6119(2) 0.0219(3) 0.0328(11) Uani 1 1 d .
H15 H 0.2049 0.6285 -0.0171 0.039 Uiso 1 1 calc R
C16 C 0.20481(16) 0.60324(19) 0.0994(3) 0.0255(9) Uani 1 1 d .
H16 H 0.1717 0.6141 0.1115 0.031 Uiso 1 1 calc R
C21 C 0.21135(16) 0.49100(17) 0.2517(3) 0.0225(9) Uani 1 1 d .
C22 C 0.25004(18) 0.4621(2) 0.2892(3) 0.0286(10) Uani 1 1 d .
H22 H 0.2735 0.4788 0.3228 0.034 Uiso 1 1 calc R
C23 C 0.2536(2) 0.4085(2) 0.2767(3) 0.0365(12) Uani 1 1 d .
H23 H 0.2791 0.3895 0.3028 0.044 Uiso 1 1 calc R
C24 C 0.2201(2) 0.3835(2) 0.2265(3) 0.0362(12) Uani 1 1 d .
H24 H 0.2228 0.3476 0.2184 0.043 Uiso 1 1 calc R
C25 C 0.1820(2) 0.4116(2) 0.1876(3) 0.0332(11) Uani 1 1 d .
H25 H 0.1595 0.3946 0.1528 0.04 Uiso 1 1 calc R
C26 C 0.17762(19) 0.46503(18) 0.2004(3) 0.0279(10) Uani 1 1 d .
H26 H 0.1518 0.4837 0.1744 0.033 Uiso 1 1 calc R
C31 C 0.25558(16) 0.5806(2) 0.3319(3) 0.0282(10) Uani 1 1 d .
C32 C 0.2920(2) 0.6187(3) 0.3162(4) 0.0453(14) Uani 1 1 d .
H32 H 0.2944 0.6336 0.2649 0.054 Uiso 1 1 calc R
C33 C 0.3250(2) 0.6344(4) 0.3780(5) 0.067(2) Uani 1 1 d .
H33 H 0.3499 0.6596 0.3677 0.081 Uiso 1 1 calc R
C34 C 0.3209(2) 0.6130(4) 0.4537(4) 0.080(3) Uani 1 1 d .
H34 H 0.3427 0.6244 0.4947 0.096 Uiso 1 1 calc R
C35 C 0.2851(2) 0.5749(4) 0.4705(4) 0.062(2) Uani 1 1 d .
H35 H 0.2831 0.5603 0.5221 0.074 Uiso 1 1 calc R
C36 C 0.25231(19) 0.5586(3) 0.4098(3) 0.0409(13) Uani 1 1 d .
H36 H 0.228 0.533 0.4206 0.049 Uiso 1 1 calc R
C41 C 0.07645(15) 0.48668(16) 0.3544(2) 0.0175(8) Uani 1 1 d .
C42 C 0.03034(16) 0.46696(18) 0.3247(3) 0.0244(9) Uani 1 1 d .
H42 H 0.0034 0.4896 0.3132 0.029 Uiso 1 1 calc R
C43 C 0.02466(18) 0.41340(19) 0.3123(3) 0.0290(10) Uani 1 1 d .
H43 H -0.0063 0.4006 0.2929 0.035 Uiso 1 1 calc R
C44 C 0.06374(18) 0.37928(18) 0.3280(3) 0.0267(10) Uani 1 1 d .
H44 H 0.0594 0.3436 0.3194 0.032 Uiso 1 1 calc R
C45 C 0.10986(18) 0.39846(18) 0.3570(3) 0.0258(9) Uani 1 1 d .
H45 H 0.1367 0.3755 0.3677 0.031 Uiso 1 1 calc R
C46 C 0.11612(16) 0.45183(17) 0.3701(3) 0.0215(9) Uani 1 1 d .
H46 H 0.1472 0.4644 0.3895 0.026 Uiso 1 1 calc R
C51 C 0.02325(15) 0.58495(16) 0.3805(3) 0.0190(8) Uani 1 1 d .
C52 C 0.00412(19) 0.6048(2) 0.4535(3) 0.0300(10) Uani 1 1 d .
H52 H 0.0227 0.6005 0.5012 0.036 Uiso 1 1 calc R
C53 C -0.0423(2) 0.6308(3) 0.4551(3) 0.0453(15) Uani 1 1 d .
H53 H -0.0544 0.6444 0.5038 0.054 Uiso 1 1 calc R
C54 C -0.07092(19) 0.6367(2) 0.3854(3) 0.0390(13) Uani 1 1 d .
H54 H -0.1021 0.6542 0.387 0.047 Uiso 1 1 calc R
C55 C -0.05286(17) 0.6165(2) 0.3129(3) 0.0298(10) Uani 1 1 d .
H55 H -0.0722 0.6199 0.2658 0.036 Uiso 1 1 calc R
C56 C -0.00599(16) 0.59120(18) 0.3105(3) 0.0222(9) Uani 1 1 d .
H56 H 0.0061 0.5782 0.2614 0.027 Uiso 1 1 calc R
C61 C 0.10880(15) 0.55439(17) 0.4792(2) 0.0185(8) Uani 1 1 d .
C62 C 0.08601(16) 0.51989(18) 0.5349(3) 0.0229(9) Uani 1 1 d .
H62 H 0.0604 0.4971 0.5179 0.028 Uiso 1 1 calc R
C63 C 0.10183(17) 0.5198(2) 0.6157(3) 0.0283(10) Uani 1 1 d .
H63 H 0.0867 0.4971 0.6527 0.034 Uiso 1 1 calc R
C64 C 0.14026(18) 0.5537(2) 0.6410(3) 0.0330(12) Uani 1 1 d .
H64 H 0.1507 0.5536 0.6949 0.04 Uiso 1 1 calc R
C65 C 0.16274(19) 0.5870(2) 0.5870(3) 0.0330(11) Uani 1 1 d .
H65 H 0.1886 0.6093 0.6043 0.04 Uiso 1 1 calc R
C66 C 0.14718(17) 0.5877(2) 0.5060(3) 0.0261(9) Uani 1 1 d .
H66 H 0.1626 0.6107 0.4697 0.031 Uiso 1 1 calc R
C71 C 0.3118(3) 0.25 0.5535(6) 0.052(2) Uani 1 2 d SDU
H71A H 0.3272 0.25 0.5007 0.078 Uiso 1 2 calc SR
H71B H 0.3223 0.2193 0.5827 0.078 Uiso 0.5 1 calc PR
H71C H 0.3223 0.2807 0.5827 0.078 Uiso 0.5 1 calc PR
C72 C 0.2524(4) 0.25 0.5445(7) 0.080(3) Uani 1 2 d SDU
H72A H 0.241 0.2809 0.5154 0.096 Uiso 0.5 1 calc PR
H72B H 0.241 0.2191 0.5154 0.096 Uiso 0.5 1 calc PR
C73 C 0.1869(6) 0.25 0.6356(9) 0.104(6) Uani 1 2 d SDU
H73A H 0.1731 0.2195 0.6083 0.125 Uiso 0.5 1 calc PR
H73B H 0.1731 0.2805 0.6083 0.125 Uiso 0.5 1 calc PR
C74 C 0.1664(9) 0.25 0.7216(11) 0.173(10) Uani 1 2 d SDU
H74A H 0.1297 0.25 0.7203 0.26 Uiso 1 2 calc SR
H74B H 0.1782 0.2807 0.7495 0.26 Uiso 0.5 1 calc PR
H74C H 0.1782 0.2193 0.7495 0.26 Uiso 0.5 1 calc PR
C81 C 0.0117(5) 0.25 0.1819(9) 0.096(4) Uani 1 2 d SDU
H81A H 0.0036 0.25 0.1251 0.143 Uiso 1 2 calc SR
H81B H -0.0025 0.2807 0.2069 0.143 Uiso 0.5 1 calc PR
H81C H -0.0025 0.2193 0.2069 0.143 Uiso 0.5 1 calc PR
C82 C 0.0689(5) 0.25 0.1926(7) 0.076(3) Uani 1 2 d SDU
H82A H 0.084 0.2191 0.1682 0.091 Uiso 0.5 1 calc PR
H82B H 0.084 0.2809 0.1682 0.091 Uiso 0.5 1 calc PR
C83 C 0.1280(5) 0.25 0.2988(10) 0.119(6) Uani 1 2 d SDU
H83A H 0.1444 0.2808 0.2762 0.143 Uiso 0.5 1 calc PR
H83B H 0.1444 0.2192 0.2762 0.143 Uiso 0.5 1 calc PR
C84 C 0.1339(6) 0.25 0.3924(10) 0.128(7) Uani 1 2 d SDU
H84A H 0.1695 0.25 0.4063 0.192 Uiso 1 2 calc SR
H84B H 0.1179 0.2193 0.4145 0.192 Uiso 0.5 1 calc PR
H84C H 0.1179 0.2807 0.4145 0.192 Uiso 0.5 1 calc PR
C100 C 0.09905(15) 0.57359(16) 0.1956(2) 0.0168(8) Uani 1 1 d .
C101 C 0.08153(15) 0.55393(16) 0.1319(2) 0.0182(8) Uani 1 1 d .
C102 C 0.07268(15) 0.53562(17) 0.0560(2) 0.0184(8) Uani 1 1 d .
C103 C 0.06232(15) 0.48009(16) 0.0417(3) 0.0196(8) Uani 1 1 d .
C104 C 0.05509(17) 0.44603(18) 0.1062(3) 0.0248(9) Uani 1 1 d .
H104 H 0.0563 0.4588 0.159 0.03 Uiso 1 1 calc R
C105 C 0.04609(18) 0.39328(19) 0.0930(3) 0.0305(10) Uani 1 1 d .
H105 H 0.042 0.3708 0.1369 0.037 Uiso 1 1 calc R
C106 C 0.04306(18) 0.37373(19) 0.0144(3) 0.0322(11) Uani 1 1 d .
H106 H 0.0366 0.3384 0.0056 0.039 Uiso 1 1 calc R
C107 C 0.04965(18) 0.4072(2) -0.0503(3) 0.0309(11) Uani 1 1 d .
H107 H 0.0475 0.3943 -0.103 0.037 Uiso 1 1 calc R
C108 C 0.05950(16) 0.46032(18) -0.0376(3) 0.0239(9) Uani 1 1 d .
C109 C 0.06790(18) 0.4950(2) -0.1091(3) 0.0300(10) Uani 1 1 d .
C110 C 0.07696(16) 0.55132(19) -0.0927(3) 0.0249(9) Uani 1 1 d .
C111 C 0.08497(18) 0.5851(2) -0.1586(3) 0.0312(11) Uani 1 1 d .
H111 H 0.0851 0.5719 -0.2111 0.037 Uiso 1 1 calc R
C112 C 0.09254(19) 0.6375(2) -0.1458(3) 0.0357(12) Uani 1 1 d .
H112 H 0.0989 0.6595 -0.1896 0.043 Uiso 1 1 calc R
C113 C 0.09078(19) 0.6582(2) -0.0675(3) 0.0343(11) Uani 1 1 d .
H113 H 0.095 0.6939 -0.0594 0.041 Uiso 1 1 calc R
C114 C 0.08279(17) 0.62553(18) -0.0023(3) 0.0257(9) Uani 1 1 d .
H114 H 0.0811 0.6395 0.0497 0.031 Uiso 1 1 calc R
C115 C 0.07721(15) 0.57151(17) -0.0135(3) 0.0199(8) Uani 1 1 d .
O1 O 0.06628(18) 0.47780(17) -0.1778(2) 0.0497(11) Uani 1 1 d .
O11 O 0.2333(5) 0.25 0.6252(6) 0.129(5) Uani 1 2 d SDU
O12 O 0.0763(3) 0.25 0.2788(5) 0.080(2) Uani 1 2 d SDU
F1 F 0.0291(2) 0.25 0.9574(3) 0.0465(12) Uani 1 2 d S
F2 F -0.01845(16) 0.29439(18) 0.8680(2) 0.0717(13) Uani 1 1 d .
F3 F 0.01731(19) 0.25 0.7644(3) 0.0416(10) Uani 1 2 d S
F4 F 0.06596(15) 0.29400(14) 0.8547(2) 0.0602(10) Uani 1 1 d .
F5 F 0.2450(2) 0.25 0.2527(4) 0.0695(17) Uani 1 2 d S
F6 F 0.31776(19) 0.29484(15) 0.2385(4) 0.0940(18) Uani 1 1 d .
F7 F 0.3556(3) 0.25 0.3355(6) 0.120(4) Uani 1 2 d S
F8 F 0.2784(3) 0.29444(15) 0.3571(4) 0.130(3) Uani 1 1 d .
P1 P 0.20685(4) 0.56253(4) 0.25828(6) 0.0171(2) Uani 1 1 d .
P2 P 0.08739(4) 0.55622(4) 0.37364(6) 0.0150(2) Uani 1 1 d .
P3 P 0.02365(6) 0.25 0.86052(11) 0.0256(4) Uani 1 2 d S
P4 P 0.29826(14) 0.25 0.2989(2) 0.0846(12) Uani 1 2 d S
Ru1 Ru 0.131457(11) 0.608902(12) 0.282700(19) 0.01327(11) Uani 1 1 d .
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'
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'
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
C2 C1 C5 108.4(4) . .
C2 C1 Ru1 72.3(2) . .
C5 C1 Ru1 72.0(2) . .
C3 C2 C1 107.6(4) . .
C3 C2 Ru1 72.4(2) . .
C1 C2 Ru1 70.9(2) . .
C4 C3 C2 108.9(4) . .
C4 C3 Ru1 72.3(2) . .
C2 C3 Ru1 71.1(2) . .
C3 C4 C5 107.6(4) . .
C3 C4 Ru1 71.5(2) . .
C5 C4 Ru1 70.4(2) . .
C1 C5 C4 107.5(4) . .
C1 C5 Ru1 71.0(2) . .
C4 C5 Ru1 72.8(2) . .
C16 C11 C12 118.7(4) . .
C16 C11 P1 121.4(3) . .
C12 C11 P1 119.7(3) . .
C13 C12 C11 120.2(4) . .
C14 C13 C12 120.6(4) . .
C15 C14 C13 119.4(5) . .
C14 C15 C16 120.4(5) . .
C11 C16 C15 120.7(4) . .
C26 C21 C22 118.5(4) . .
C26 C21 P1 118.1(3) . .
C22 C21 P1 123.1(4) . .
C23 C22 C21 120.3(5) . .
C24 C23 C22 120.6(5) . .
C23 C24 C25 120.0(5) . .
C24 C25 C26 120.0(5) . .
C25 C26 C21 120.6(4) . .
C32 C31 C36 119.5(5) . .
C32 C31 P1 122.4(4) . .
C36 C31 P1 117.8(4) . .
C31 C32 C33 119.4(6) . .
C34 C33 C32 120.3(7) . .
C33 C34 C35 121.2(6) . .
C34 C35 C36 119.3(7) . .
C35 C36 C31 120.3(6) . .
C46 C41 C42 118.6(4) . .
C46 C41 P2 118.2(3) . .
C42 C41 P2 123.2(3) . .
C43 C42 C41 119.9(4) . .
C44 C43 C42 121.2(4) . .
C43 C44 C45 119.3(4) . .
C44 C45 C46 120.2(4) . .
C45 C46 C41 120.7(4) . .
C56 C51 C52 118.4(4) . .
C56 C51 P2 119.7(3) . .
C52 C51 P2 121.7(3) . .
C53 C52 C51 120.3(4) . .
C54 C53 C52 120.8(5) . .
C53 C54 C55 119.6(4) . .
C54 C55 C56 120.0(4) . .
C55 C56 C51 121.0(4) . .
C66 C61 C62 118.9(4) . .
C66 C61 P2 120.6(3) . .
C62 C61 P2 120.5(3) . .
C63 C62 C61 119.9(4) . .
C64 C63 C62 120.0(4) . .
C65 C64 C63 120.3(4) . .
C64 C65 C66 120.5(5) . .
C61 C66 C65 120.4(4) . .
O11 C72 C71 105.1(9) . .
O11 C73 C74 118.8(15) . .
O12 C82 C81 104.5(10) . .
O12 C83 C84 109.5(12) . .
C101 C100 Ru1 172.1(4) . .
C100 C101 C102 167.4(4) . .
C101 C102 C103 121.0(4) . .
C101 C102 C115 119.4(4) . .
C103 C102 C115 119.5(4) . .
C104 C103 C108 118.8(4) . .
C104 C103 C102 120.6(4) . .
C108 C103 C102 120.6(4) . .
C105 C104 C103 120.8(4) . .
C104 C105 C106 120.4(5) . .
C107 C106 C105 119.4(4) . .
C106 C107 C108 120.7(5) . .
C107 C108 C103 119.9(4) . .
C107 C108 C109 119.0(4) . .
C103 C108 C109 121.0(4) . .
O1 C109 C110 121.7(5) . .
O1 C109 C108 121.2(5) . .
C110 C109 C108 117.1(4) . .
C111 C110 C115 119.5(4) . .
C111 C110 C109 118.7(4) . .
C115 C110 C109 121.8(4) . .
C112 C111 C110 120.3(5) . .
C111 C112 C113 120.5(5) . .
C114 C113 C112 119.9(5) . .
C113 C114 C115 120.7(5) . .
C114 C115 C110 119.0(4) . .
C114 C115 C102 121.3(4) . .
C110 C115 C102 119.7(4) . .
C73 O11 C72 118.6(13) . .
C83 O12 C82 111.5(11) . .
C31 P1 C21 104.3(2) . .
C31 P1 C11 105.8(2) . .
C21 P1 C11 98.42(19) . .
C31 P1 Ru1 110.33(14) . .
C21 P1 Ru1 124.74(14) . .
C11 P1 Ru1 111.35(14) . .
C41 P2 C61 100.86(19) . .
C41 P2 C51 104.87(19) . .
C61 P2 C51 103.38(18) . .
C41 P2 Ru1 121.95(13) . .
C61 P2 Ru1 118.52(14) . .
C51 P2 Ru1 105.18(14) . .
F4 P3 F4 90.7(3) . 8_565
F4 P3 F2 179.0(2) . 8_565
F4 P3 F2 89.0(2) 8_565 8_565
F4 P3 F2 89.0(2) . .
F4 P3 F2 179.0(2) 8_565 .
F2 P3 F2 91.3(4) 8_565 .
F4 P3 F3 90.7(2) . .
F4 P3 F3 90.7(2) 8_565 .
F2 P3 F3 90.3(2) 8_565 .
F2 P3 F3 90.3(2) . .
F4 P3 F1 90.0(2) . .
F4 P3 F1 90.0(2) 8_565 .
F2 P3 F1 89.1(2) 8_565 .
F2 P3 F1 89.1(2) . .
F3 P3 F1 179.1(3) . .
F8 P4 F8 92.3(5) . 8_565
F8 P4 F5 90.2(4) . .
F8 P4 F5 90.2(4) 8_565 .
F8 P4 F6 179.1(3) . 8_565
F8 P4 F6 88.2(3) 8_565 8_565
F5 P4 F6 88.9(3) . 8_565
F8 P4 F6 88.2(3) . .
F8 P4 F6 179.1(3) 8_565 .
F5 P4 F6 88.9(3) . .
F6 P4 F6 91.4(5) 8_565 .
F8 P4 F7 94.4(4) . .
F8 P4 F7 94.4(4) 8_565 .
F5 P4 F7 173.3(6) . .
F6 P4 F7 86.4(4) 8_565 .
F6 P4 F7 86.4(4) . .
C100 Ru1 C1 93.74(17) . .
C100 Ru1 C5 118.77(18) . .
C1 Ru1 C5 36.99(16) . .
C100 Ru1 C2 103.40(17) . .
C1 Ru1 C2 36.82(17) . .
C5 Ru1 C2 61.55(17) . .
C100 Ru1 C3 138.26(17) . .
C1 Ru1 C3 61.00(17) . .
C5 Ru1 C3 61.06(17) . .
C2 Ru1 C3 36.48(17) . .
C100 Ru1 C4 154.27(17) . .
C1 Ru1 C4 61.30(17) . .
C5 Ru1 C4 36.83(17) . .
C2 Ru1 C4 61.03(16) . .
C3 Ru1 C4 36.22(16) . .
C100 Ru1 P2 89.50(12) . .
C1 Ru1 P2 138.82(13) . .
C5 Ru1 P2 149.34(13) . .
C2 Ru1 P2 102.68(13) . .
C3 Ru1 P2 90.34(12) . .
C4 Ru1 P2 113.06(12) . .
C100 Ru1 P1 90.31(12) . .
C1 Ru1 P1 117.33(13) . .
C5 Ru1 P1 88.73(12) . .
C2 Ru1 P1 150.29(12) . .
C3 Ru1 P1 130.01(12) . .
C4 Ru1 P1 95.80(12) . .
P2 Ru1 P1 103.68(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.419(7) .
C1 C5 1.424(6) .
C1 Ru1 2.238(4) .
C2 C3 1.418(7) .
C2 Ru1 2.257(4) .
C3 C4 1.416(6) .
C3 Ru1 2.273(4) .
C4 C5 1.433(7) .
C4 Ru1 2.283(4) .
C5 Ru1 2.252(4) .
C11 C16 1.383(6) .
C11 C12 1.397(6) .
C11 P1 1.837(4) .
C12 C13 1.391(7) .
C13 C14 1.383(7) .
C14 C15 1.375(7) .
C15 C16 1.398(6) .
C21 C26 1.390(7) .
C21 C22 1.397(6) .
C21 P1 1.834(5) .
C22 C23 1.386(7) .
C23 C24 1.365(8) .
C24 C25 1.384(7) .
C25 C26 1.385(7) .
C31 C32 1.385(8) .
C31 C36 1.404(7) .
C31 P1 1.819(5) .
C32 C33 1.394(8) .
C33 C34 1.366(11) .
C34 C35 1.380(12) .
C35 C36 1.382(8) .
C41 C46 1.391(6) .
C41 C42 1.395(6) .
C41 P2 1.827(4) .
C42 C43 1.391(6) .
C43 C44 1.368(7) .
C44 C45 1.386(7) .
C45 C46 1.390(6) .
C51 C56 1.394(6) .
C51 C52 1.398(6) .
C51 P2 1.834(4) .
C52 C53 1.384(7) .
C53 C54 1.380(8) .
C54 C55 1.384(7) .
C55 C56 1.386(6) .
C61 C66 1.388(6) .
C61 C62 1.405(6) .
C61 P2 1.829(4) .
C62 C63 1.395(6) .
C63 C64 1.389(7) .
C64 C65 1.363(8) .
C65 C66 1.397(6) .
C71 C72 1.558(12) .
C72 O11 1.422(12) .
C73 O11 1.226(13) .
C73 C74 1.516(14) .
C81 C82 1.505(14) .
C82 O12 1.433(11) .
C83 O12 1.391(12) .
C83 C84 1.551(15) .
C100 C101 1.251(6) .
C100 Ru1 1.895(4) .
C101 C102 1.356(6) .
C102 C103 1.463(6) .
C102 C115 1.472(6) .
C103 C104 1.387(6) .
C103 C108 1.403(6) .
C104 C105 1.385(6) .
C105 C106 1.390(7) .
C106 C107 1.379(8) .
C107 C108 1.395(7) .
C108 C109 1.490(7) .
C109 O1 1.214(6) .
C109 C110 1.483(7) .
C110 C111 1.403(7) .
C110 C115 1.404(6) .
C111 C112 1.368(8) .
C112 C113 1.395(8) .
C113 C114 1.375(7) .
C114 C115 1.399(6) .
F1 P3 1.604(5) .
F2 P3 1.585(4) .
F3 P3 1.594(5) .
F4 P3 1.580(3) .
F5 P4 1.586(6) .
F6 P4 1.600(6) .
F7 P4 1.617(7) .
F8 P4 1.574(7) .
P1 Ru1 2.3343(10) .
P2 Ru1 2.3205(11) .
P3 F4 1.580(3) 8_565
P3 F2 1.585(4) 8_565
P4 F8 1.574(7) 8_565
P4 F6 1.600(6) 8_565
