#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/91/4079133.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_4079133
loop_
_publ_author_name
'Bruce, Michael I.'
'Costuas, Karine'
'Gendron, Frédéric'
'Halet, Jean-François'
'Jevric, Martyn'
'Skelton, Brian W.'
_publ_section_title
;
 Oxidative Dimerization of Aryldiynyl--Ruthenium Complexes
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              6555
_journal_paper_doi               10.1021/om3005146
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C82 H68 P4 Ru2, 2(F6 P), C6 H6'
_chemical_formula_sum            'C88 H74 F12 P6 Ru2'
_chemical_formula_weight         1747.43
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-05-14T10:41:36-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                94.253(4)
_cell_angle_beta                 105.569(3)
_cell_angle_gamma                97.765(4)
_cell_formula_units_Z            2
_cell_length_a                   11.7963(4)
_cell_length_b                   16.7726(9)
_cell_length_c                   20.4211(7)
_cell_measurement_reflns_used    7369
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.0483
_cell_measurement_theta_min      2.6696
_cell_volume                     3830.6(3)
_computing_cell_refinement
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_data_collection
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_data_reduction
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_molecular_graphics    'OrtepII (Johnson, C. K. (1976)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4738
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type
;
 Oxford Diffraction Gemini diffractometer
;
_diffrn_measurement_method       'φ and ω scans'
_diffrn_orient_matrix_UB_11      -0.0056973296
_diffrn_orient_matrix_UB_12      -0.0056833931
_diffrn_orient_matrix_UB_13      0.0740005184
_diffrn_orient_matrix_UB_21      0.0113484314
_diffrn_orient_matrix_UB_22      0.0928602004
_diffrn_orient_matrix_UB_23      0.0118395007
_diffrn_orient_matrix_UB_31      -0.13662188
_diffrn_orient_matrix_UB_32      -0.0072732897
_diffrn_orient_matrix_UB_33      -0.024161528
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_unetI/netI     0.0996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            43395
_diffrn_reflns_theta_full        67
_diffrn_reflns_theta_max         68.36
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    5.024
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.80401
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
      CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
        (compiled May  8 2007,13:10:02)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.

;
_exptl_crystal_colour            dark_blue
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.111
_refine_diff_density_min         -0.67
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     989
_refine_ls_number_reflns         13463
_refine_ls_number_restraints     289
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1393
_refine_ls_R_factor_gt           0.0799
_refine_ls_shift/su_max          0.045
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1298P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2069
_refine_ls_wR_factor_ref         0.233
_reflns_number_gt                6093
_reflns_number_total             13463
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om3005146_si_003.cif
_cod_data_source_block           br1405
_cod_original_sg_symbol_Hall     -p_1
_cod_database_code               4079133
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.31237(7) 0.51028(5) 0.12329(3) 0.0708(3) Uani 1 1 d U . .
Ru2 Ru 0.18243(6) 0.19632(5) 0.25446(4) 0.0677(2) Uani 1 1 d U . .
C1 C 0.2979(8) 0.4598(6) 0.2011(4) 0.063(3) Uani 1 1 d U . .
C2 C 0.2864(7) 0.4191(5) 0.2497(4) 0.061(2) Uani 1 1 d U . .
C3 C 0.2855(7) 0.3776(6) 0.3032(4) 0.064(3) Uani 1 1 d U . .
C4 C 0.3064(8) 0.4018(6) 0.3769(5) 0.068(3) Uani 1 1 d U . .
C5 C 0.3189(8) 0.3206(6) 0.3884(4) 0.063(3) Uani 1 1 d U . .
C6 C 0.2726(8) 0.2896(6) 0.3156(4) 0.067(3) Uani 1 1 d U . .
C7 C 0.3571(8) 0.2840(6) 0.4490(4) 0.070(3) Uani 1 1 d U . .
C8 C 0.3903(9) 0.2512(6) 0.4984(4) 0.070(3) Uani 1 1 d U . .
C41 C 0.3081(9) 0.4746(6) 0.4143(5) 0.073(3) Uani 1 1 d . . .
C42 C 0.2552(10) 0.5363(7) 0.3807(5) 0.087(3) Uani 1 1 d . . .
H42 H 0.2226 0.5279 0.3324 0.105 Uiso 1 1 calc R . .
C43 C 0.2491(13) 0.6069(9) 0.4147(6) 0.110(5) Uani 1 1 d . . .
H43 H 0.2077 0.6457 0.391 0.132 Uiso 1 1 calc R . .
C44 C 0.3035(12) 0.6225(8) 0.4843(6) 0.110(4) Uani 1 1 d . . .
H44 H 0.3053 0.6738 0.508 0.132 Uiso 1 1 calc R . .
C45 C 0.3557(10) 0.5624(8) 0.5197(6) 0.089(4) Uani 1 1 d . . .
H45 H 0.3926 0.573 0.5676 0.106 Uiso 1 1 calc R . .
C46 C 0.3541(9) 0.4884(7) 0.4859(5) 0.081(3) Uani 1 1 d . . .
H46 H 0.384 0.4464 0.5108 0.097 Uiso 1 1 calc R . .
C81 C 0.4263(9) 0.2051(6) 0.5560(4) 0.072(3) Uani 1 1 d . . .
C82 C 0.5425(9) 0.1918(6) 0.5804(5) 0.080(3) Uani 1 1 d . . .
H82 H 0.6021 0.2144 0.5607 0.095 Uiso 1 1 calc R . .
C83 C 0.5713(9) 0.1454(6) 0.6339(5) 0.079(3) Uani 1 1 d . . .
H83 H 0.6498 0.1333 0.6492 0.095 Uiso 1 1 calc R . .
C84 C 0.4877(10) 0.1172(7) 0.6645(5) 0.088(4) Uani 1 1 d . . .
H84 H 0.5092 0.0878 0.7028 0.105 Uiso 1 1 calc R . .
C85 C 0.3746(11) 0.1303(7) 0.6412(5) 0.093(4) Uani 1 1 d . . .
H85 H 0.3171 0.1086 0.6627 0.112 Uiso 1 1 calc R . .
C86 C 0.3389(10) 0.1754(7) 0.5858(5) 0.087(4) Uani 1 1 d . . .
H86 H 0.2591 0.1849 0.5697 0.105 Uiso 1 1 calc R . .
P1 P 0.1907(2) 0.59228(19) 0.15159(12) 0.0803(9) Uani 1 1 d . . .
C111 C 0.1269(9) 0.6641(7) 0.0921(5) 0.079(3) Uani 1 1 d . . .
C112 C 0.1723(12) 0.6802(8) 0.0381(5) 0.108(4) Uani 1 1 d . . .
H112 H 0.2291 0.6497 0.0282 0.13 Uiso 1 1 calc R . .
C113 C 0.1365(13) 0.7400(8) -0.0017(6) 0.110(5) Uani 1 1 d . . .
H113 H 0.1709 0.7532 -0.0374 0.132 Uiso 1 1 calc R . .
C114 C 0.0521(12) 0.7790(8) 0.0112(6) 0.104(5) Uani 1 1 d . . .
H114 H 0.0231 0.8178 -0.0179 0.124 Uiso 1 1 calc R . .
C115 C 0.0062(10) 0.7656(8) 0.0640(6) 0.113(5) Uani 1 1 d . . .
H115 H -0.0515 0.796 0.0729 0.136 Uiso 1 1 calc R . .
C116 C 0.0450(9) 0.7063(7) 0.1051(6) 0.100(4) Uani 1 1 d . . .
H116 H 0.0133 0.6958 0.1424 0.12 Uiso 1 1 calc R . .
C121 C 0.0563(9) 0.5408(7) 0.1709(5) 0.079(3) Uani 1 1 d U . .
C122 C 0.0005(9) 0.4670(7) 0.1340(5) 0.075(3) Uani 1 1 d U . .
H122 H 0.0315 0.4434 0.1002 0.09 Uiso 1 1 calc R . .
C123 C -0.1027(10) 0.4270(8) 0.1470(6) 0.088(3) Uani 1 1 d U . .
H123 H -0.1416 0.3758 0.1227 0.105 Uiso 1 1 calc R . .
C124 C -0.1465(10) 0.4640(8) 0.1959(6) 0.091(3) Uani 1 1 d U . .
H124 H -0.2173 0.4384 0.2043 0.109 Uiso 1 1 calc R . .
C125 C -0.0908(11) 0.5352(8) 0.2315(6) 0.100(4) Uani 1 1 d U . .
H125 H -0.1227 0.5586 0.265 0.12 Uiso 1 1 calc R . .
C126 C 0.0141(10) 0.5767(8) 0.2207(6) 0.092(4) Uani 1 1 d U . .
H126 H 0.0537 0.627 0.2466 0.111 Uiso 1 1 calc R . .
C10 C 0.2702(10) 0.6582(7) 0.2308(5) 0.094(3) Uani 1 1 d U . .
H10A H 0.227 0.7036 0.237 0.112 Uiso 1 1 calc R . .
H10B H 0.2778 0.6273 0.2708 0.112 Uiso 1 1 calc R . .
C20 C 0.3879(11) 0.6887(8) 0.2237(6) 0.108(4) Uani 1 1 d U . .
H20A H 0.4406 0.7135 0.269 0.129 Uiso 1 1 calc R . .
H20B H 0.3802 0.7317 0.1928 0.129 Uiso 1 1 calc R . .
P2 P 0.4581(2) 0.60937(19) 0.18965(14) 0.0800(9) Uani 1 1 d . . .
C211 C 0.5511(8) 0.6686(7) 0.1455(5) 0.095(4) Uani 1 1 d D . .
C212 C 0.5048(11) 0.7211(8) 0.0996(7) 0.147(6) Uani 1 1 d D . .
H212 H 0.424 0.7276 0.0932 0.176 Uiso 1 1 calc R . .
C213 C 0.5684(10) 0.7641(8) 0.0629(7) 0.142(6) Uani 1 1 d D . .
H213 H 0.5344 0.8011 0.0334 0.171 Uiso 1 1 calc R . .
C214 C 0.6829(10) 0.7512(7) 0.0708(7) 0.130(6) Uani 1 1 d D . .
H214 H 0.732 0.782 0.0487 0.156 Uiso 1 1 calc R . .
C215 C 0.7274(10) 0.6940(8) 0.1106(6) 0.127(5) Uani 1 1 d D . .
H215 H 0.8059 0.6838 0.1136 0.153 Uiso 1 1 calc R . .
C216 C 0.6607(8) 0.6509(7) 0.1464(5) 0.097(4) Uani 1 1 d D . .
H216 H 0.6911 0.6091 0.1714 0.116 Uiso 1 1 calc R . .
C221 C 0.5696(10) 0.5789(8) 0.2601(5) 0.092(4) Uani 1 1 d . . .
C222 C 0.6399(11) 0.6396(8) 0.3097(5) 0.109(5) Uani 1 1 d . . .
H222 H 0.6273 0.6942 0.3073 0.131 Uiso 1 1 calc R . .
C223 C 0.7283(11) 0.6200(10) 0.3626(6) 0.119(5) Uani 1 1 d . . .
H223 H 0.7771 0.6607 0.3973 0.143 Uiso 1 1 calc R . .
C224 C 0.7454(10) 0.5372(9) 0.3642(5) 0.104(5) Uani 1 1 d . . .
H224 H 0.8062 0.5232 0.4005 0.124 Uiso 1 1 calc R . .
C225 C 0.6759(9) 0.4777(8) 0.3146(5) 0.097(4) Uani 1 1 d . . .
H225 H 0.6879 0.4229 0.3158 0.116 Uiso 1 1 calc R . .
C226 C 0.5864(8) 0.5000(8) 0.2619(5) 0.086(4) Uani 1 1 d . . .
H226 H 0.5368 0.4598 0.2271 0.104 Uiso 1 1 calc R . .
P3 P 0.2967(2) 0.10745(17) 0.30782(13) 0.0723(8) Uani 1 1 d . . .
C311 C 0.3053(10) 0.0256(7) 0.2499(6) 0.094(3) Uani 1 1 d U . .
C312 C 0.2313(11) -0.0496(7) 0.2363(6) 0.110(4) Uani 1 1 d U . .
H312 H 0.175 -0.0615 0.2613 0.132 Uiso 1 1 calc R . .
C313 C 0.2401(13) -0.1060(9) 0.1870(7) 0.128(4) Uani 1 1 d U . .
H313 H 0.1859 -0.1556 0.1774 0.154 Uiso 1 1 calc R . .
C314 C 0.3178(13) -0.0965(9) 0.1522(7) 0.122(4) Uani 1 1 d U . .
H314 H 0.3223 -0.1393 0.1202 0.146 Uiso 1 1 calc R . .
C315 C 0.3937(12) -0.0233(8) 0.1623(7) 0.118(4) Uani 1 1 d U . .
H315 H 0.4485 -0.0137 0.136 0.142 Uiso 1 1 calc R . .
C316 C 0.3871(11) 0.0372(8) 0.2135(6) 0.100(3) Uani 1 1 d U . .
H316 H 0.4409 0.0869 0.2225 0.12 Uiso 1 1 calc R . .
C321 C 0.4546(8) 0.1404(6) 0.3514(4) 0.062(3) Uani 1 1 d . . .
C322 C 0.5168(8) 0.2076(6) 0.3329(5) 0.079(3) Uani 1 1 d . . .
H322 H 0.4768 0.2381 0.2991 0.095 Uiso 1 1 calc R . .
C323 C 0.6408(10) 0.2297(7) 0.3652(6) 0.094(4) Uani 1 1 d . . .
H323 H 0.6848 0.2749 0.3527 0.113 Uiso 1 1 calc R . .
C324 C 0.6969(10) 0.1859(7) 0.4145(6) 0.100(4) Uani 1 1 d . . .
H324 H 0.7791 0.2024 0.4374 0.12 Uiso 1 1 calc R . .
C325 C 0.6375(10) 0.1201(8) 0.4309(6) 0.097(4) Uani 1 1 d . . .
H325 H 0.6797 0.0891 0.4635 0.116 Uiso 1 1 calc R . .
C326 C 0.5168(9) 0.0960(7) 0.4016(5) 0.079(3) Uani 1 1 d . . .
H326 H 0.4759 0.0501 0.415 0.095 Uiso 1 1 calc R . .
C30 C 0.2311(10) 0.0589(7) 0.3718(6) 0.090(3) Uani 1 1 d U . .
H30A H 0.1841 0.0053 0.3509 0.108 Uiso 1 1 calc R . .
H30B H 0.2962 0.0503 0.4116 0.108 Uiso 1 1 calc R . .
C40 C 0.1539(9) 0.1095(6) 0.3953(5) 0.079(3) Uani 1 1 d U . .
H40A H 0.2034 0.1491 0.4341 0.095 Uiso 1 1 calc R . .
H40B H 0.0957 0.0746 0.4122 0.095 Uiso 1 1 calc R . .
P4 P 0.0728(2) 0.16410(18) 0.32821(13) 0.0771(8) Uani 1 1 d . . .
C411 C -0.0660(7) 0.0953(6) 0.2887(5) 0.087(3) Uani 1 1 d DU . .
C412 C -0.0651(9) 0.0174(6) 0.2639(7) 0.120(4) Uani 1 1 d DU . .
H412 H 0.0097 0.0003 0.2677 0.145 Uiso 1 1 calc R . .
C413 C -0.1672(8) -0.0373(8) 0.2338(7) 0.128(4) Uani 1 1 d DU . .
H413 H -0.1625 -0.0903 0.2159 0.154 Uiso 1 1 calc R . .
C414 C -0.2751(9) -0.0148(7) 0.2300(7) 0.121(4) Uani 1 1 d DU . .
H414 H -0.3465 -0.0525 0.2117 0.145 Uiso 1 1 calc R . .
C415 C -0.2785(10) 0.0629(8) 0.2530(8) 0.139(4) Uani 1 1 d DU . .
H415 H -0.3532 0.0803 0.2491 0.166 Uiso 1 1 calc R . .
C416 C -0.1740(8) 0.1168(8) 0.2820(7) 0.122(4) Uani 1 1 d DU . .
H416 H -0.1787 0.1707 0.2976 0.146 Uiso 1 1 calc R . .
C421 C 0.0322(8) 0.2496(7) 0.3728(5) 0.078(3) Uani 1 1 d . . .
C422 C 0.0051(9) 0.3166(8) 0.3391(6) 0.091(4) Uani 1 1 d . . .
H422 H 0.0088 0.318 0.2933 0.109 Uiso 1 1 calc R . .
C423 C -0.0262(10) 0.3794(8) 0.3711(6) 0.098(4) Uani 1 1 d . . .
H423 H -0.046 0.4246 0.3475 0.118 Uiso 1 1 calc R . .
C424 C -0.0297(10) 0.3786(8) 0.4367(6) 0.099(4) Uani 1 1 d . . .
H424 H -0.0529 0.4234 0.4581 0.118 Uiso 1 1 calc R . .
C425 C -0.0014(10) 0.3164(9) 0.4730(6) 0.098(4) Uani 1 1 d . . .
H425 H -0.0011 0.3183 0.5196 0.118 Uiso 1 1 calc R . .
C426 C 0.0263(9) 0.2519(8) 0.4412(5) 0.091(4) Uani 1 1 d . . .
H426 H 0.0423 0.2065 0.4654 0.11 Uiso 1 1 calc R . .
C101 C 0.2323(10) 0.4071(7) 0.0416(5) 0.092(4) Uani 1 1 d . . .
H101 H 0.1683 0.3684 0.0453 0.11 Uiso 1 1 calc R . .
C102 C 0.2185(10) 0.4771(7) 0.0101(5) 0.089(4) Uani 1 1 d . . .
H102 H 0.1453 0.4931 -0.013 0.107 Uiso 1 1 calc R . .
C103 C 0.3338(10) 0.5198(7) 0.0187(5) 0.085(3) Uani 1 1 d . . .
H103 H 0.3529 0.571 0.004 0.102 Uiso 1 1 calc R . .
C104 C 0.4170(9) 0.4714(7) 0.0539(4) 0.076(3) Uani 1 1 d . . .
H104 H 0.5014 0.4849 0.0661 0.091 Uiso 1 1 calc R . .
C105 C 0.3523(9) 0.4011(7) 0.0670(5) 0.079(3) Uani 1 1 d . . .
H105 H 0.3841 0.3578 0.089 0.095 Uiso 1 1 calc R . .
C201 C 0.2018(9) 0.2432(7) 0.1558(4) 0.076(3) Uani 1 1 d . . .
H201 H 0.2686 0.2809 0.1544 0.091 Uiso 1 1 calc R . .
C202 C 0.1915(10) 0.1606(8) 0.1483(5) 0.086(4) Uani 1 1 d . . .
H202 H 0.2515 0.1311 0.1414 0.103 Uiso 1 1 calc R . .
C203 C 0.0778(12) 0.1260(7) 0.1522(5) 0.098(4) Uani 1 1 d . . .
H203 H 0.0475 0.0697 0.1472 0.118 Uiso 1 1 calc R . .
C204 C 0.0188(10) 0.1884(7) 0.1645(5) 0.090(4) Uani 1 1 d . . .
H204 H -0.0586 0.1833 0.1708 0.108 Uiso 1 1 calc R . .
C205 C 0.0950(9) 0.2615(6) 0.1660(4) 0.075(3) Uani 1 1 d . . .
H205 H 0.0768 0.3144 0.1728 0.09 Uiso 1 1 calc R . .
P11 P 0.0330(5) 0.7849(4) 0.3472(3) 0.189(2) Uani 1 1 d D . .
F11 F 0.0585(10) 0.8725(6) 0.3373(7) 0.223(5) Uani 1 1 d . . .
F12 F -0.0709(13) 0.7700(10) 0.2806(8) 0.321(9) Uani 1 1 d . . .
F13 F 0.1412(10) 0.7907(7) 0.4167(7) 0.208(5) Uani 1 1 d . . .
F14 F -0.0590(9) 0.7910(8) 0.3857(7) 0.242(6) Uani 1 1 d D . .
F15 F 0.0089(9) 0.6938(7) 0.3532(5) 0.194(5) Uani 1 1 d . . .
F16 F 0.1226(9) 0.7673(7) 0.3038(7) 0.210(5) Uani 1 1 d . . .
P21 P 0.6075(5) 1.2604(4) 0.1456(3) 0.1633(19) Uani 1 1 d DU . .
F21 F 0.5873(15) 1.1817(8) 0.1787(9) 0.343(9) Uani 1 1 d D A .
F22 F 0.6127(7) 1.3366(6) 0.1055(5) 0.210(5) Uani 1 1 d D A .
F23 F 0.4646(16) 1.2467(11) 0.1135(15) 0.200(13) Uani 0.5 1 d PD A 1
F24 F 0.7519(14) 1.2636(12) 0.1668(10) 0.155(4) Uani 0.5 1 d PD A 1
F25 F 0.6135(17) 1.1967(12) 0.0813(9) 0.165(4) Uani 0.5 1 d PDU A 1
F26 F 0.6073(19) 1.3148(13) 0.2036(10) 0.174(4) Uani 0.5 1 d PDU A 1
F23' F 0.7062(17) 1.2414(13) 0.1213(10) 0.158(4) Uani 0.5 1 d PDU A 2
F24' F 0.5041(16) 1.2979(13) 0.1835(10) 0.158(5) Uani 0.5 1 d PDU A 2
F25' F 0.7020(16) 1.2975(11) 0.2205(8) 0.155(4) Uani 0.5 1 d PDU A 2
F26' F 0.501(2) 1.2185(16) 0.0998(11) 0.175(5) Uani 0.5 1 d PDU A 2
C301 C 0.0577(12) 0.9379(10) 0.4828(7) 0.157(7) Uani 1 1 d D . .
H301 H 0.0967 0.8953 0.4712 0.189 Uiso 1 1 calc R . .
C302 C -0.0485(13) 0.9493(12) 0.4364(8) 0.152(7) Uani 1 1 d D . .
H302 H -0.0801 0.9158 0.394 0.183 Uiso 1 1 calc R . .
C303 C 0.1093(15) 0.9861(11) 0.5454(7) 0.146(7) Uani 1 1 d D . .
H303 H 0.1822 0.977 0.5752 0.175 Uiso 1 1 calc R . .
C401 C 0.411(2) 0.9724(18) 0.9687(13) 0.22(2) Uiso 0.5 1 d PG . .
H401 H 0.4737 0.9475 0.9598 0.261 Uiso 0.5 1 calc PR . .
C402 C 0.4357(19) 1.0495(17) 1.0044(13) 0.187(16) Uiso 0.5 1 d PG . .
H402 H 0.5155 1.0773 1.0198 0.225 Uiso 0.5 1 calc PR . .
C403 C 0.344(3) 1.0860(14) 1.0175(13) 0.26(2) Uiso 0.5 1 d PG . .
H403 H 0.3608 1.1387 1.0419 0.307 Uiso 0.5 1 calc PR . .
C404 C 0.227(2) 1.045(2) 0.9950(14) 0.209(19) Uiso 0.5 1 d PG . .
H404 H 0.1643 1.0703 1.004 0.25 Uiso 0.5 1 calc PR . .
C405 C 0.2022(18) 0.9683(19) 0.9593(13) 0.197(18) Uiso 0.5 1 d PG . .
H405 H 0.1225 0.9405 0.9439 0.236 Uiso 0.5 1 calc PR . .
C406 C 0.294(3) 0.9318(14) 0.9462(12) 0.207(19) Uiso 0.5 1 d PG . .
H406 H 0.2772 0.8791 0.9218 0.249 Uiso 0.5 1 calc PR . .
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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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 3.296 '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
C1 Ru1 C101 100.2(4) . .
C1 Ru1 C104 124.5(4) . .
C101 Ru1 C104 60.3(4) . .
C1 Ru1 C103 157.4(4) . .
C101 Ru1 C103 60.5(4) . .
C104 Ru1 C103 37.5(4) . .
C1 Ru1 C105 96.1(4) . .
C101 Ru1 C105 36.1(4) . .
C104 Ru1 C105 36.3(3) . .
C103 Ru1 C105 61.5(4) . .
C1 Ru1 P1 84.9(3) . .
C101 Ru1 P1 118.4(3) . .
C104 Ru1 P1 150.6(3) . .
C103 Ru1 P1 113.8(3) . .
C105 Ru1 P1 154.4(3) . .
C1 Ru1 C102 131.9(4) . .
C101 Ru1 C102 35.9(4) . .
C104 Ru1 C102 61.1(4) . .
C103 Ru1 C102 36.4(4) . .
C105 Ru1 C102 60.8(4) . .
P1 Ru1 C102 99.8(3) . .
C1 Ru1 P2 91.3(3) . .
C101 Ru1 P2 156.5(3) . .
C104 Ru1 P2 96.4(3) . .
C103 Ru1 P2 103.0(3) . .
C105 Ru1 P2 122.7(3) . .
P1 Ru1 P2 82.77(11) . .
C102 Ru1 P2 136.8(3) . .
C6 Ru2 C202 126.8(4) . .
C6 Ru2 C204 129.0(4) . .
C202 Ru2 C204 60.1(4) . .
C6 Ru2 C205 98.1(4) . .
C202 Ru2 C205 59.2(4) . .
C204 Ru2 C205 36.4(3) . .
C6 Ru2 C203 156.0(4) . .
C202 Ru2 C203 36.6(4) . .
C204 Ru2 C203 35.4(4) . .
C205 Ru2 C203 59.4(4) . .
C6 Ru2 C201 97.1(4) . .
C202 Ru2 C201 35.3(4) . .
C204 Ru2 C201 60.6(4) . .
C205 Ru2 C201 36.0(3) . .
C203 Ru2 C201 60.1(4) . .
C6 Ru2 P4 91.5(3) . .
C202 Ru2 P4 141.3(3) . .
C204 Ru2 P4 93.1(3) . .
C205 Ru2 P4 116.0(3) . .
C203 Ru2 P4 105.5(3) . .
C201 Ru2 P4 151.6(3) . .
C6 Ru2 P3 94.7(3) . .
C202 Ru2 P3 97.1(3) . .
C204 Ru2 P3 136.3(3) . .
C205 Ru2 P3 156.1(3) . .
C203 Ru2 P3 103.8(3) . .
C201 Ru2 P3 122.4(3) . .
P4 Ru2 P3 83.58(10) . .
C2 C1 Ru1 174.3(9) . .
C1 C2 C3 174.6(9) . .
C2 C3 C4 133.5(9) . .
C2 C3 C6 136.5(9) . .
C4 C3 C6 89.9(7) . .
C41 C4 C5 138.6(8) . .
C41 C4 C3 132.8(8) . .
C5 C4 C3 88.5(8) . .
C7 C5 C4 132.2(9) . .
C7 C5 C6 133.9(9) . .
C4 C5 C6 93.8(7) . .
C5 C6 C3 85.4(7) . .
C5 C6 Ru2 142.4(6) . .
C3 C6 Ru2 129.0(6) . .
C8 C7 C5 177.6(12) . .
C7 C8 C81 175.7(11) . .
C4 C41 C46 122.8(9) . .
C4 C41 C42 119.6(9) . .
C46 C41 C42 117.5(10) . .
C43 C42 C41 122.3(10) . .
C43 C42 H42 118.8 . .
C41 C42 H42 118.8 . .
C42 C43 C44 119.5(13) . .
C42 C43 H43 120.2 . .
C44 C43 H43 120.2 . .
C43 C44 C45 119.7(13) . .
C43 C44 H44 120.1 . .
C45 C44 H44 120.1 . .
C46 C45 C44 120.6(11) . .
C46 C45 H45 119.7 . .
C44 C45 H45 119.7 . .
C45 C46 C41 119.9(10) . .
C45 C46 H46 120.1 . .
C41 C46 H46 120 . .
C82 C81 C86 121.3(9) . .
C82 C81 C8 121.6(9) . .
C86 C81 C8 117.1(9) . .
C83 C82 C81 119.4(10) . .
C83 C82 H82 120.3 . .
C81 C82 H82 120.3 . .
C84 C83 C82 120.2(10) . .
C84 C83 H83 119.9 . .
C82 C83 H83 119.9 . .
C85 C84 C83 120.6(9) . .
C85 C84 H84 119.7 . .
C83 C84 H84 119.7 . .
C84 C85 C86 121.9(11) . .
C84 C85 H85 119 . .
C86 C85 H85 119.1 . .
C81 C86 C85 116.6(10) . .
C81 C86 H86 121.7 . .
C85 C86 H86 121.7 . .
C10 P1 C121 103.6(5) . .
C10 P1 C111 103.4(5) . .
C121 P1 C111 101.8(4) . .
C10 P1 Ru1 109.9(4) . .
C121 P1 Ru1 115.9(4) . .
C111 P1 Ru1 120.3(4) . .
C116 C111 C112 119.3(10) . .
C116 C111 P1 120.5(8) . .
C112 C111 P1 119.9(10) . .
C113 C112 C111 120.9(14) . .
C113 C112 H112 119.5 . .
C111 C112 H112 119.5 . .
C114 C113 C112 118.1(13) . .
C114 C113 H113 120.9 . .
C112 C113 H113 121 . .
C113 C114 C115 122.8(12) . .
C113 C114 H114 118.6 . .
C115 C114 H114 118.6 . .
C114 C115 C116 118.8(13) . .
C114 C115 H115 120.6 . .
C116 C115 H115 120.6 . .
C111 C116 C115 120.0(12) . .
C111 C116 H116 120 . .
C115 C116 H116 120 . .
C122 C121 C126 121.9(10) . .
C122 C121 P1 118.3(9) . .
C126 C121 P1 119.9(9) . .
C121 C122 C123 119.5(11) . .
C121 C122 H122 120.3 . .
C123 C122 H122 120.2 . .
C124 C123 C122 118.6(11) . .
C124 C123 H123 120.7 . .
C122 C123 H123 120.7 . .
C125 C124 C123 121.1(12) . .
C125 C124 H124 119.4 . .
C123 C124 H124 119.5 . .
C124 C125 C126 122.1(13) . .
C124 C125 H125 119 . .
C126 C125 H125 119 . .
C121 C126 C125 116.9(12) . .
C121 C126 H126 121.6 . .
C125 C126 H126 121.5 . .
C20 C10 P1 106.2(8) . .
C20 C10 H10A 110.5 . .
P1 C10 H10A 110.5 . .
C20 C10 H10B 110.5 . .
P1 C10 H10B 110.5 . .
H10A C10 H10B 108.7 . .
C10 C20 P2 113.2(10) . .
C10 C20 H20A 108.9 . .
P2 C20 H20A 108.9 . .
C10 C20 H20B 108.9 . .
P2 C20 H20B 108.9 . .
H20A C20 H20B 107.8 . .
C221 P2 C211 102.2(4) . .
C221 P2 C20 109.1(6) . .
C211 P2 C20 101.3(5) . .
C221 P2 Ru1 117.4(4) . .
C211 P2 Ru1 116.5(4) . .
C20 P2 Ru1 109.0(4) . .
C216 C211 C212 116.9(10) . .
C216 C211 P2 120.3(7) . .
C212 C211 P2 121.6(8) . .
C213 C212 C211 124.2(11) . .
C213 C212 H212 117.9 . .
C211 C212 H212 117.9 . .
C214 C213 C212 116.8(12) . .
C214 C213 H213 121.6 . .
C212 C213 H213 121.6 . .
C213 C214 C215 120.4(11) . .
C213 C214 H214 119.8 . .
C215 C214 H214 119.8 . .
C214 C215 C216 121.4(11) . .
C214 C215 H215 119.3 . .
C216 C215 H215 119.3 . .
C211 C216 C215 119.5(10) . .
C211 C216 H216 120.2 . .
C215 C216 H216 120.3 . .
C226 C221 C222 121.6(11) . .
C226 C221 P2 121.2(8) . .
C222 C221 P2 117.2(10) . .
C223 C222 C221 119.3(14) . .
C223 C222 H222 120.3 . .
C221 C222 H222 120.4 . .
C222 C223 C224 118.9(13) . .
C222 C223 H223 120.6 . .
C224 C223 H223 120.6 . .
C225 C224 C223 121.3(11) . .
C225 C224 H224 119.3 . .
C223 C224 H224 119.4 . .
C224 C225 C226 118.1(13) . .
C224 C225 H225 121 . .
C226 C225 H225 120.9 . .
C221 C226 C225 120.8(11) . .
C221 C226 H226 119.6 . .
C225 C226 H226 119.6 . .
C311 P3 C321 100.3(5) . .
C311 P3 C30 105.0(5) . .
C321 P3 C30 105.9(4) . .
C311 P3 Ru2 112.3(3) . .
C321 P3 Ru2 120.6(3) . .
C30 P3 Ru2 111.3(4) . .
C316 C311 C312 116.8(13) . .
C316 C311 P3 118.3(9) . .
C312 C311 P3 124.8(12) . .
C313 C312 C311 119.7(15) . .
C313 C312 H312 120.1 . .
C311 C312 H312 120.1 . .
C314 C313 C312 124.4(15) . .
C314 C313 H313 117.8 . .
C312 C313 H313 117.8 . .
C313 C314 C315 119.2(16) . .
C313 C314 H314 120.4 . .
C315 C314 H314 120.4 . .
C314 C315 C316 117.9(16) . .
C314 C315 H315 121 . .
C316 C315 H315 121 . .
C311 C316 C315 121.8(13) . .
C311 C316 H316 119.1 . .
C315 C316 H316 119.1 . .
C322 C321 C326 119.1(8) . .
C322 C321 P3 120.0(7) . .
C326 C321 P3 120.8(7) . .
C321 C322 C323 119.0(10) . .
C321 C322 H322 120.5 . .
C323 C322 H322 120.5 . .
C324 C323 C322 119.8(11) . .
C324 C323 H323 120.1 . .
C322 C323 H323 120.1 . .
C325 C324 C323 121.0(11) . .
C325 C324 H324 119.5 . .
C323 C324 H324 119.5 . .
C324 C325 C326 121.6(11) . .
C324 C325 H325 119.2 . .
C326 C325 H325 119.2 . .
C325 C326 C321 119.3(10) . .
C325 C326 H326 120.4 . .
C321 C326 H326 120.3 . .
C40 C30 P3 111.2(7) . .
C40 C30 H30A 109.4 . .
P3 C30 H30A 109.4 . .
C40 C30 H30B 109.4 . .
P3 C30 H30B 109.4 . .
H30A C30 H30B 108 . .
C30 C40 P4 113.1(7) . .
C30 C40 H40A 109 . .
P4 C40 H40A 108.9 . .
C30 C40 H40B 109 . .
P4 C40 H40B 108.9 . .
H40A C40 H40B 107.8 . .
C411 P4 C421 105.8(5) . .
C411 P4 C40 103.9(4) . .
C421 P4 C40 105.8(5) . .
C411 P4 Ru2 113.9(4) . .
C421 P4 Ru2 115.8(3) . .
C40 P4 Ru2 110.7(4) . .
C416 C411 C412 116.2(10) . .
C416 C411 P4 123.1(8) . .
C412 C411 P4 120.7(7) . .
C411 C412 C413 123.2(11) . .
C411 C412 H412 118.4 . .
C413 C412 H412 118.4 . .
C414 C413 C412 119.3(12) . .
C414 C413 H413 120.4 . .
C412 C413 H413 120.3 . .
C413 C414 C415 118.6(12) . .
C413 C414 H414 120.7 . .
C415 C414 H414 120.7 . .
C414 C415 C416 120.5(12) . .
C414 C415 H415 119.7 . .
C416 C415 H415 119.7 . .
C411 C416 C415 122.1(12) . .
C411 C416 H416 119 . .
C415 C416 H416 118.9 . .
C422 C421 C426 116.9(12) . .
C422 C421 P4 119.7(9) . .
C426 C421 P4 123.4(9) . .
C423 C422 C421 120.3(11) . .
C423 C422 H422 119.9 . .
C421 C422 H422 119.9 . .
C422 C423 C424 120.3(12) . .
C422 C423 H423 119.9 . .
C424 C423 H423 119.8 . .
C425 C424 C423 122.5(14) . .
C425 C424 H424 118.8 . .
C423 C424 H424 118.8 . .
C426 C425 C424 118.1(12) . .
C426 C425 H425 121 . .
C424 C425 H425 120.9 . .
C425 C426 C421 121.9(11) . .
C425 C426 H426 119 . .
C421 C426 H426 119.1 . .
C102 C101 C105 111.0(10) . .
C102 C101 Ru1 73.7(6) . .
C105 C101 Ru1 73.3(6) . .
C102 C101 H101 124.5 . .
C105 C101 H101 124.5 . .
Ru1 C101 H101 120.1 . .
C101 C102 C103 106.9(10) . .
C101 C102 Ru1 70.3(6) . .
C103 C102 Ru1 70.3(5) . .
C101 C102 H102 126.6 . .
C103 C102 H102 126.5 . .
Ru1 C102 H102 124.4 . .
C102 C103 C104 107.3(10) . .
C102 C103 Ru1 73.3(6) . .
C104 C103 Ru1 71.2(5) . .
C102 C103 H103 126.4 . .
C104 C103 H103 126.3 . .
Ru1 C103 H103 120.9 . .
C105 C104 C103 108.2(9) . .
C105 C104 Ru1 73.0(6) . .
C103 C104 Ru1 71.2(6) . .
C105 C104 H104 125.9 . .
C103 C104 H104 125.9 . .
Ru1 C104 H104 121.6 . .
C101 C105 C104 106.6(9) . .
C101 C105 Ru1 70.6(7) . .
C104 C105 Ru1 70.7(6) . .
C101 C105 H105 126.7 . .
C104 C105 H105 126.7 . .
Ru1 C105 H105 123.6 . .
C202 C201 C205 106.9(9) . .
C202 C201 Ru2 71.1(6) . .
C205 C201 Ru2 71.6(5) . .
C202 C201 H201 126.6 . .
C205 C201 H201 126.5 . .
Ru2 C201 H201 122.4 . .
C201 C202 C203 109.4(11) . .
C201 C202 Ru2 73.6(6) . .
C203 C202 Ru2 72.7(6) . .
C201 C202 H202 125.3 . .
C203 C202 H202 125.3 . .
Ru2 C202 H202 120.1 . .
C204 C203 C202 107.7(11) . .
C204 C203 Ru2 72.0(6) . .
C202 C203 Ru2 70.8(6) . .
C204 C203 H203 126.2 . .
C202 C203 H203 126.2 . .
Ru2 C203 H203 122.7 . .
C203 C204 C205 107.2(11) . .
C203 C204 Ru2 72.5(6) . .
C205 C204 Ru2 71.9(5) . .
C203 C204 H204 126.4 . .
C205 C204 H204 126.4 . .
Ru2 C204 H204 121 . .
C201 C205 C204 108.8(10) . .
C201 C205 Ru2 72.4(5) . .
C204 C205 Ru2 71.7(5) . .
C201 C205 H205 125.6 . .
C204 C205 H205 125.6 . .
Ru2 C205 H205 122 . .
F11 P11 F14 98.4(8) . .
F11 P11 F15 176.5(9) . .
F14 P11 F15 84.7(7) . .
F11 P11 F12 90.5(8) . .
F14 P11 F12 87.5(8) . .
F15 P11 F12 88.0(8) . .
F11 P11 F16 88.0(7) . .
F14 P11 F16 173.0(8) . .
F15 P11 F16 88.9(7) . .
F12 P11 F16 89.5(9) . .
F11 P11 F13 95.1(8) . .
F14 P11 F13 93.2(8) . .
F15 P11 F13 86.4(6) . .
F12 P11 F13 174.2(9) . .
F16 P11 F13 89.2(7) . .
F26' P21 F23' 108.4(14) . .
F26' P21 F21 77.8(11) . .
F26 P21 F21 95.9(11) . .
F23' P21 F21 97.0(11) . .
F26' P21 F22 95.2(11) . .
F26 P21 F22 87.1(10) . .
F23' P21 F22 85.8(9) . .
F21 P21 F22 173.0(8) . .
F26 P21 F23 94.3(12) . .
F21 P21 F23 86.2(10) . .
F22 P21 F23 87.3(9) . .
F26 P21 F24 95.6(11) . .
F21 P21 F24 92.8(9) . .
F22 P21 F24 93.2(7) . .
F23 P21 F24 170.2(13) . .
F26' P21 F25' 157.1(13) . .
F23' P21 F25' 89.5(10) . .
F21 P21 F25' 86.0(9) . .
F22 P21 F25' 100.5(8) . .
F26 P21 F25 177.3(12) . .
F21 P21 F25 83.0(10) . .
F22 P21 F25 94.2(8) . .
F23 P21 F25 88.1(11) . .
F24 P21 F25 82.1(10) . .
F26' P21 F24' 80.8(12) . .
F23' P21 F24' 170.3(12) . .
F21 P21 F24' 87.9(9) . .
F22 P21 F24' 90.3(8) . .
F25' P21 F24' 82.4(10) . .
C303 C301 C302 123.4(16) . .
C303 C301 H301 118.4 . .
C302 C301 H301 118.3 . .
C301 C302 C303 118.4(16) . 2_576
C301 C302 H302 120.9 . .
C303 C302 H302 120.8 2_576 .
C301 C303 C302 118.3(15) . 2_576
C301 C303 H303 120.8 . .
C302 C303 H303 120.9 2_576 .
C402 C401 C406 120 . .
C402 C401 H401 120 . .
C406 C401 H401 120 . .
C401 C402 C403 120.00(5) . .
C401 C402 H402 120 . .
C403 C402 H402 120 . .
C402 C403 C404 120 . .
C402 C403 H403 120 . .
C404 C403 H403 120 . .
C405 C404 C403 120 . .
C405 C404 H404 120 . .
C403 C404 H404 120 . .
C404 C405 C406 120 . .
C404 C405 H405 120 . .
C406 C405 H405 120 . .
C405 C406 C401 120 . .
C405 C406 H406 120 . .
C401 C406 H406 120 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 C1 1.891(8) .
Ru1 C101 2.226(11) .
Ru1 C104 2.231(10) .
Ru1 C103 2.231(9) .
Ru1 C105 2.260(12) .
Ru1 P1 2.268(3) .
Ru1 C102 2.270(9) .
Ru1 P2 2.280(3) .
Ru2 C6 1.920(9) .
Ru2 C202 2.241(10) .
Ru2 C204 2.260(9) .
Ru2 C205 2.262(8) .
Ru2 C203 2.266(10) .
Ru2 C201 2.272(9) .
Ru2 P4 2.283(3) .
Ru2 P3 2.286(3) .
C1 C2 1.271(11) .
C2 C3 1.341(11) .
C3 C4 1.475(13) .
C3 C6 1.510(12) .
C4 C41 1.386(14) .
C4 C5 1.419(13) .
C5 C7 1.413(11) .
C5 C6 1.468(12) .
C7 C8 1.185(12) .
C8 C81 1.455(12) .
C41 C46 1.406(13) .
C41 C42 1.408(14) .
C42 C43 1.349(16) .
C42 H42 0.95 .
C43 C44 1.382(15) .
C43 H43 0.95 .
C44 C45 1.397(17) .
C44 H44 0.95 .
C45 C46 1.371(15) .
C45 H45 0.95 .
C46 H46 0.95 .
C81 C82 1.382(14) .
C81 C86 1.388(14) .
C82 C83 1.383(12) .
C82 H82 0.95 .
C83 C84 1.355(14) .
C83 H83 0.95 .
C84 C85 1.345(15) .
C84 H84 0.95 .
C85 C86 1.409(13) .
C85 H85 0.95 .
C86 H86 0.95 .
P1 C10 1.832(11) .
P1 C121 1.852(11) .
P1 C111 1.860(10) .
C111 C116 1.342(15) .
C111 C112 1.379(15) .
C112 C113 1.378(15) .
C112 H112 0.95 .
C113 C114 1.334(17) .
C113 H113 0.95 .
C114 C115 1.349(17) .
C114 H114 0.95 .
C115 C116 1.395(15) .
C115 H115 0.95 .
C116 H116 0.95 .
C121 C122 1.381(14) .
C121 C126 1.382(16) .
C122 C123 1.407(14) .
C122 H122 0.95 .
C123 C124 1.387(16) .
C123 H123 0.95 .
C124 C125 1.337(16) .
C124 H124 0.95 .
C125 C126 1.414(15) .
C125 H125 0.95 .
C126 H126 0.95 .
C10 C20 1.461(15) .
C10 H10A 0.99 .
C10 H10B 0.99 .
C20 P2 1.847(14) .
C20 H20A 0.99 .
C20 H20B 0.99 .
P2 C221 1.826(12) .
P2 C211 1.837(9) .
C211 C216 1.361(9) .
C211 C212 1.389(10) .
C212 C213 1.371(10) .
C212 H212 0.95 .
C213 C214 1.365(10) .
C213 H213 0.95 .
C214 C215 1.370(10) .
C214 H214 0.95 .
C215 C216 1.383(9) .
C215 H215 0.95 .
C216 H216 0.95 .
C221 C226 1.366(17) .
C221 C222 1.385(15) .
C222 C223 1.380(16) .
C222 H222 0.95 .
C223 C224 1.431(19) .
C223 H223 0.95 .
C224 C225 1.372(16) .
C224 H224 0.95 .
C225 C226 1.403(14) .
C225 H225 0.95 .
C226 H226 0.95 .
P3 C311 1.777(14) .
P3 C321 1.823(8) .
P3 C30 1.871(10) .
C311 C316 1.370(17) .
C311 C312 1.397(15) .
C312 C313 1.364(19) .
C312 H312 0.95 .
C313 C314 1.30(2) .
C313 H313 0.95 .
C314 C315 1.385(18) .
C314 H314 0.95 .
C315 C316 1.427(17) .
C315 H315 0.95 .
C316 H316 0.95 .
C321 C322 1.393(13) .
C321 C326 1.414(12) .
C322 C323 1.418(13) .
C322 H322 0.95 .
C323 C324 1.370(16) .
C323 H323 0.95 .
C324 C325 1.339(16) .
C324 H324 0.95 .
C325 C326 1.378(14) .
C325 H325 0.95 .
C326 H326 0.95 .
C30 C40 1.470(14) .
C30 H30A 0.99 .
C30 H30B 0.99 .
C40 P4 1.831(9) .
C40 H40A 0.99 .
C40 H40B 0.99 .
P4 C411 1.817(9) .
P4 C421 1.827(12) .
C411 C416 1.346(10) .
C411 C412 1.368(10) .
C412 C413 1.376(9) .
C412 H412 0.95 .
C413 C414 1.359(10) .
C413 H413 0.95 .
C414 C415 1.363(10) .
C414 H414 0.95 .
C415 C416 1.384(10) .
C415 H415 0.95 .
C416 H416 0.95 .
C421 C422 1.390(14) .
C421 C426 1.416(14) .
C422 C423 1.345(16) .
C422 H422 0.95 .
C423 C424 1.353(15) .
C423 H423 0.95 .
C424 C425 1.350(17) .
C424 H424 0.95 .
C425 C426 1.342(17) .
C425 H425 0.95 .
C426 H426 0.95 .
C101 C102 1.388(15) .
C101 C105 1.391(15) .
C101 H101 0.95 .
C102 C103 1.408(14) .
C102 H102 0.95 .
C103 C104 1.435(14) .
C103 H103 0.95 .
C104 C105 1.400(13) .
C104 H104 0.95 .
C105 H105 0.95 .
C201 C202 1.369(15) .
C201 C205 1.400(14) .
C201 H201 0.95 .
C202 C203 1.414(15) .
C202 H202 0.95 .
C203 C204 1.377(17) .
C203 H203 0.95 .
C204 C205 1.412(13) .
C204 H204 0.95 .
C205 H205 0.95 .
P11 F11 1.498(10) .
P11 F14 1.511(9) .
P11 F15 1.537(12) .
P11 F12 1.545(13) .
P11 F16 1.593(12) .
P11 F13 1.621(12) .
P21 F26' 1.41(2) .
P21 F26 1.44(2) .
P21 F23' 1.446(18) .
P21 F21 1.546(13) .
P21 F22 1.571(9) .
P21 F23 1.614(19) .
P21 F24 1.634(17) .
P21 F25' 1.651(17) .
P21 F25 1.653(19) .
P21 F24' 1.767(19) .
C301 C303 1.398(11) .
C301 C302 1.399(10) .
C301 H301 0.95 .
C302 C303 1.46(2) 2_576
C302 H302 0.95 .
C303 C302 1.46(2) 2_576
C303 H303 0.95 .
C401 C402 1.39 .
C401 C406 1.39 .
C401 H401 0.95 .
C402 C403 1.39 .
C402 H402 0.95 .
C403 C404 1.39 .
C403 H403 0.95 .
C404 C405 1.39 .
C404 H404 0.95 .
C405 C406 1.39 .
C405 H405 0.95 .
C406 H406 0.95 .
