#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/46/4074688.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_4074688
loop_
_publ_author_name
'Paul, Frédéric'
'Ellis, Benjamin G.'
'Bruce, Michael I.'
'Toupet, Loic'
'Roisnel, Thierry'
'Costuas, Karine'
'Halet, Jean-François'
'Lapinte, Claude'
_publ_section_title
;
 Bonding and Substituent Effects in Electron-Rich Mononuclear Ruthenium
 σ-Arylacetylides of the Formula
 [(η2-dppe)(η5-C5Me5)Ru(C⋮C)-1,4-(C6H4)X][PF6]n(n= 0, 1; X = NO2,
 CN, F, H, OMe, NH2)
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              649
_journal_paper_doi               10.1021/om050799t
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C46.5 H49 F P2 Ru'
_chemical_formula_weight         789.87
_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_method           SHELXL-97
_cell_angle_alpha                91.458(2)
_cell_angle_beta                 104.1740(10)
_cell_angle_gamma                118.6730(10)
_cell_formula_units_Z            2
_cell_length_a                   11.9933(3)
_cell_length_b                   12.0696(3)
_cell_length_c                   15.8540(3)
_cell_measurement_temperature    120(1)
_cell_volume                     1924.46(8)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Nonius (1999)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'PLATON_(Spek, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97_(Altomare & al., 1998)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 19.24
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  Nonius_KappaCCD
_diffrn_measurement_method       'Area detector scans (see text)'
_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  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16712
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    0.528
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             822
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.685
_refine_diff_density_min         -1.262
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       0.0074(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         8864
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.181
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0732P)²+2.9422P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1180
_refine_ls_wR_factor_ref         0.1236
_reflns_number_gt                7823
_reflns_number_total             8864
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om050799tsi20051117_123459.cif
_cod_data_source_block           fp420
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C46.50 H49 F P2 Ru'
_cod_database_code               4074688
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
C45 C 0.5000 0.5000 0.5000 0.090(4) Uani 1 2 d S
C46 C 0.6811(12) 0.7112(9) 0.4952(5) 0.063(3) Uani 0.50 1 d P
C47 C 0.5749(15) 0.6587(16) 0.4892(6) 0.088(5) Uani 0.50 1 d P
C48 C 0.5830(15) 0.5609(15) 0.4941(7) 0.078(4) Uani 0.50 1 d P
Ru1 Ru 0.80844(2) 0.29628(2) 0.248338(13) 0.02211(9) Uani 1 1 d .
P1 P 0.58928(7) 0.15468(7) 0.21952(5) 0.02578(16) Uani 1 1 d .
P2 P 0.81041(7) 0.13171(7) 0.17725(5) 0.02333(15) Uani 1 1 d .
F1 F 0.4286(3) 0.3366(3) -0.28834(14) 0.0598(6) Uani 1 1 d .
C1 C 0.9699(3) 0.5022(3) 0.28770(19) 0.0313(6) Uani 1 1 d .
C2 C 1.0249(3) 0.4264(3) 0.3222(2) 0.0313(6) Uani 1 1 d .
C3 C 0.9564(3) 0.3588(3) 0.38383(18) 0.0299(6) Uani 1 1 d .
C4 C 0.8606(3) 0.3950(3) 0.38650(18) 0.0286(6) Uani 1 1 d .
C5 C 0.8653(3) 0.4814(3) 0.32582(19) 0.0291(6) Uani 1 1 d .
C6 C 1.0134(4) 0.5934(3) 0.2240(2) 0.0508(10) Uani 1 1 d .
H6A H 0.9594 0.6329 0.2121 0.076 Uiso 1 1 calc R
H6B H 1.0035 0.5473 0.1699 0.076 Uiso 1 1 calc R
H6C H 1.1048 0.6583 0.2493 0.076 Uiso 1 1 calc R
C7 C 1.1460(3) 0.4296(4) 0.3084(3) 0.0509(10) Uani 1 1 d .
H7A H 1.1612 0.3680 0.3387 0.076 Uiso 1 1 calc R
H7B H 1.2218 0.5136 0.3313 0.076 Uiso 1 1 calc R
H7C H 1.1323 0.4092 0.2465 0.076 Uiso 1 1 calc R
C8 C 0.9963(4) 0.2817(4) 0.4445(2) 0.0487(9) Uani 1 1 d .
H8A H 1.0624 0.2703 0.4280 0.073 Uiso 1 1 calc R
H8B H 0.9198 0.1995 0.4400 0.073 Uiso 1 1 calc R
H8C H 1.0320 0.3261 0.5042 0.073 Uiso 1 1 calc R
C9 C 0.7816(4) 0.3618(3) 0.4518(2) 0.0435(8) Uani 1 1 d .
H9A H 0.7237 0.3970 0.4404 0.065 Uiso 1 1 calc R
H9B H 0.8412 0.3969 0.5106 0.065 Uiso 1 1 calc R
H9C H 0.7297 0.2704 0.4461 0.065 Uiso 1 1 calc R
C10 C 0.7880(4) 0.5498(4) 0.3095(3) 0.0477(9) Uani 1 1 d .
H10A H 0.8119 0.6019 0.2651 0.071 Uiso 1 1 calc R
H10B H 0.8078 0.6032 0.3632 0.071 Uiso 1 1 calc R
H10C H 0.6946 0.4883 0.2898 0.071 Uiso 1 1 calc R
C11 C 0.5369(3) 0.0397(3) 0.1193(2) 0.0298(6) Uani 1 1 d .
H11A H 0.4488 -0.0324 0.1121 0.036 Uiso 1 1 calc R
H11B H 0.5346 0.0807 0.0675 0.036 Uiso 1 1 calc R
C12 C 0.6380(3) -0.0058(3) 0.1303(2) 0.0298(6) Uani 1 1 d .
H12A H 0.6293 -0.0459 0.0734 0.036 Uiso 1 1 calc R
H12B H 0.6204 -0.0690 0.1692 0.036 Uiso 1 1 calc R
C13 C 0.5284(3) 0.0465(3) 0.2973(2) 0.0330(6) Uani 1 1 d .
C14 C 0.6180(3) 0.0349(3) 0.3648(2) 0.0354(7) Uani 1 1 d .
H14 H 0.7084 0.0853 0.3715 0.043 Uiso 1 1 calc R
C15 C 0.5768(4) -0.0502(4) 0.4232(3) 0.0475(9) Uani 1 1 d .
H15 H 0.6388 -0.0568 0.4680 0.057 Uiso 1 1 calc R
C16 C 0.4416(5) -0.1250(4) 0.4133(3) 0.0544(10) Uani 1 1 d .
H16 H 0.4128 -0.1826 0.4516 0.065 Uiso 1 1 calc R
C17 C 0.3514(4) -0.1144(4) 0.3481(3) 0.0548(10) Uani 1 1 d .
H17 H 0.2613 -0.1640 0.3429 0.066 Uiso 1 1 calc R
C18 C 0.3919(3) -0.0301(3) 0.2888(3) 0.0443(8) Uani 1 1 d .
H18 H 0.3291 -0.0245 0.2440 0.053 Uiso 1 1 calc R
C19 C 0.4734(3) 0.2155(3) 0.1984(2) 0.0306(6) Uani 1 1 d .
C20 C 0.4569(3) 0.2700(4) 0.2692(2) 0.0401(7) Uani 1 1 d .
H20 H 0.4995 0.2690 0.3264 0.048 Uiso 1 1 calc R
C21 C 0.3775(4) 0.3262(4) 0.2556(3) 0.0439(8) Uani 1 1 d .
H21 H 0.3684 0.3632 0.3037 0.053 Uiso 1 1 calc R
C22 C 0.3125(3) 0.3273(3) 0.1711(3) 0.0393(7) Uani 1 1 d .
H22 H 0.2588 0.3640 0.1620 0.047 Uiso 1 1 calc R
C23 C 0.3281(3) 0.2734(4) 0.1006(3) 0.0427(8) Uani 1 1 d .
H23 H 0.2835 0.2728 0.0435 0.051 Uiso 1 1 calc R
C24 C 0.4096(3) 0.2199(3) 0.1136(2) 0.0380(7) Uani 1 1 d .
H24 H 0.4216 0.1867 0.0651 0.046 Uiso 1 1 calc R
C25 C 0.8798(3) 0.1612(3) 0.08324(18) 0.0275(5) Uani 1 1 d .
C26 C 0.9547(3) 0.2856(3) 0.0691(2) 0.0324(6) Uani 1 1 d .
H26 H 0.9678 0.3542 0.1064 0.039 Uiso 1 1 calc R
C27 C 1.0103(4) 0.3084(4) -0.0007(2) 0.0397(7) Uani 1 1 d .
H27 H 1.0609 0.3920 -0.0092 0.048 Uiso 1 1 calc R
C28 C 0.9905(4) 0.2069(4) -0.0573(2) 0.0427(8) Uani 1 1 d .
H28 H 1.0272 0.2223 -0.1040 0.051 Uiso 1 1 calc R
C29 C 0.9158(4) 0.0826(4) -0.0441(2) 0.0424(8) Uani 1 1 d .
H29 H 0.9016 0.0143 -0.0823 0.051 Uiso 1 1 calc R
C30 C 0.8619(3) 0.0595(3) 0.0261(2) 0.0347(6) Uani 1 1 d .
H30 H 0.8136 -0.0242 0.0354 0.042 Uiso 1 1 calc R
C31 C 0.8981(3) 0.0554(3) 0.23940(19) 0.0271(5) Uani 1 1 d .
C32 C 1.0268(3) 0.0898(3) 0.2382(2) 0.0329(6) Uani 1 1 d .
H32 H 1.0656 0.1464 0.2017 0.039 Uiso 1 1 calc R
C33 C 1.0973(4) 0.0406(4) 0.2907(3) 0.0437(8) Uani 1 1 d .
H33 H 1.1830 0.0648 0.2892 0.052 Uiso 1 1 calc R
C34 C 1.0414(4) -0.0444(4) 0.3453(3) 0.0482(9) Uani 1 1 d .
H34 H 1.0889 -0.0773 0.3803 0.058 Uiso 1 1 calc R
C35 C 0.9143(4) -0.0795(4) 0.3469(3) 0.0444(8) Uani 1 1 d .
H35 H 0.8761 -0.1367 0.3833 0.053 Uiso 1 1 calc R
C36 C 0.8426(3) -0.0307(3) 0.2950(2) 0.0354(7) Uani 1 1 d .
H36 H 0.7571 -0.0553 0.2970 0.042 Uiso 1 1 calc R
C37 C 0.7408(3) 0.3269(3) 0.12699(19) 0.0272(5) Uani 1 1 d .
C38 C 0.6983(3) 0.3448(3) 0.0544(2) 0.0316(6) Uani 1 1 d .
C39 C 0.6341(3) 0.3489(3) -0.03444(19) 0.0310(6) Uani 1 1 d .
C40 C 0.6656(3) 0.3164(3) -0.1074(2) 0.0351(6) Uani 1 1 d .
H40 H 0.7335 0.2971 -0.0985 0.042 Uiso 1 1 calc R
C41 C 0.5965(4) 0.3126(3) -0.1930(2) 0.0387(7) Uani 1 1 d .
H41 H 0.6173 0.2908 -0.2413 0.046 Uiso 1 1 calc R
C42 C 0.4970(4) 0.3419(3) -0.2043(2) 0.0409(7) Uani 1 1 d .
C43 C 0.4642(4) 0.3765(4) -0.1358(2) 0.0439(8) Uani 1 1 d .
H43 H 0.3971 0.3971 -0.1459 0.053 Uiso 1 1 calc R
C44 C 0.5330(4) 0.3803(3) -0.0507(2) 0.0386(7) Uani 1 1 d .
H44 H 0.5118 0.4041 -0.0032 0.046 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C48 C45 C48 179.996(5) . 2_666
C48 C45 C47 135.7(8) . 2_666
C48 C45 C47 44.3(8) 2_666 2_666
C48 C45 C47 44.3(8) . .
C48 C45 C47 135.7(8) 2_666 .
C47 C45 C47 180.0(7) 2_666 .
C47 C46 C48 49.6(8) . .
C46 C47 C48 87.9(10) . .
C46 C47 C45 119.7(8) . .
C48 C47 C45 32.3(8) . .
C45 C48 C47 103.4(13) . .
C45 C48 C46 145.0(12) . .
C47 C48 C46 42.5(9) . .
C45 C48 C48 0.002(2) . 2_666
C47 C48 C48 103.4(13) . 2_666
C46 C48 C48 145.0(12) . 2_666
C37 Ru1 C5 98.70(11) . .
C37 Ru1 C1 90.96(11) . .
C5 Ru1 C1 37.65(11) . .
C37 Ru1 C2 117.62(12) . .
C5 Ru1 C2 62.35(11) . .
C1 Ru1 C2 36.65(12) . .
C37 Ru1 C4 134.06(11) . .
C5 Ru1 C4 37.12(11) . .
C1 Ru1 C4 61.74(11) . .
C2 Ru1 C4 61.74(11) . .
C37 Ru1 C3 152.54(11) . .
C5 Ru1 C3 62.17(11) . .
C1 Ru1 C3 61.74(11) . .
C2 Ru1 C3 37.35(11) . .
C4 Ru1 C3 36.70(11) . .
C37 Ru1 P1 80.24(8) . .
C5 Ru1 P1 111.58(8) . .
C1 Ru1 P1 146.58(9) . .
C2 Ru1 P1 161.23(9) . .
C4 Ru1 P1 102.20(7) . .
C3 Ru1 P1 123.91(8) . .
C37 Ru1 P2 85.76(8) . .
C5 Ru1 P2 164.59(8) . .
C1 Ru1 P2 128.10(9) . .
C2 Ru1 P2 102.49(8) . .
C4 Ru1 P2 140.14(8) . .
C3 Ru1 P2 108.02(8) . .
P1 Ru1 P2 83.65(3) . .
C19 P1 C13 101.09(14) . .
C19 P1 C11 105.31(13) . .
C13 P1 C11 101.45(14) . .
C19 P1 Ru1 118.33(10) . .
C13 P1 Ru1 120.34(11) . .
C11 P1 Ru1 108.23(10) . .
C25 P2 C31 100.08(13) . .
C25 P2 C12 104.24(14) . .
C31 P2 C12 102.47(13) . .
C25 P2 Ru1 117.85(10) . .
C31 P2 Ru1 119.57(9) . .
C12 P2 Ru1 110.52(10) . .
C2 C1 C5 108.6(3) . .
C2 C1 C6 127.0(3) . .
C5 C1 C6 124.4(3) . .
C2 C1 Ru1 72.14(16) . .
C5 C1 Ru1 70.56(15) . .
C6 C1 Ru1 124.6(2) . .
C1 C2 C3 107.8(3) . .
C1 C2 C7 126.5(3) . .
C3 C2 C7 125.2(3) . .
C1 C2 Ru1 71.21(16) . .
C3 C2 Ru1 71.46(15) . .
C7 C2 Ru1 129.7(2) . .
C4 C3 C2 107.7(3) . .
C4 C3 C8 126.5(3) . .
C2 C3 C8 125.1(3) . .
C4 C3 Ru1 71.58(15) . .
C2 C3 Ru1 71.19(16) . .
C8 C3 Ru1 130.2(2) . .
C3 C4 C5 108.7(3) . .
C3 C4 C9 124.9(3) . .
C5 C4 C9 125.8(3) . .
C3 C4 Ru1 71.72(16) . .
C5 C4 Ru1 70.28(15) . .
C9 C4 Ru1 130.4(2) . .
C4 C5 C1 107.1(3) . .
C4 C5 C10 127.9(3) . .
C1 C5 C10 124.7(3) . .
C4 C5 Ru1 72.59(16) . .
C1 C5 Ru1 71.79(16) . .
C10 C5 Ru1 125.4(2) . .
C1 C6 H6A 109.5 . .
C1 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C1 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C2 C7 H7A 109.5 . .
C2 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C2 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C3 C8 H8A 109.5 . .
C3 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C3 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C4 C9 H9A 109.5 . .
C4 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C4 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C5 C10 H10A 109.5 . .
C5 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C5 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C12 C11 P1 107.46(19) . .
C12 C11 H11A 110.2 . .
P1 C11 H11A 110.2 . .
C12 C11 H11B 110.2 . .
P1 C11 H11B 110.2 . .
H11A C11 H11B 108.5 . .
C11 C12 P2 110.5(2) . .
C11 C12 H12A 109.6 . .
P2 C12 H12A 109.6 . .
C11 C12 H12B 109.6 . .
P2 C12 H12B 109.6 . .
H12A C12 H12B 108.1 . .
C14 C13 C18 118.1(3) . .
C14 C13 P1 119.5(2) . .
C18 C13 P1 122.3(3) . .
C13 C14 C15 121.9(3) . .
C13 C14 H14 119.0 . .
C15 C14 H14 119.0 . .
C14 C15 C16 118.9(4) . .
C14 C15 H15 120.5 . .
C16 C15 H15 120.5 . .
C17 C16 C15 120.4(4) . .
C17 C16 H16 119.8 . .
C15 C16 H16 119.8 . .
C16 C17 C18 121.0(4) . .
C16 C17 H17 119.5 . .
C18 C17 H17 119.5 . .
C17 C18 C13 119.7(4) . .
C17 C18 H18 120.2 . .
C13 C18 H18 120.2 . .
C20 C19 C24 118.1(3) . .
C20 C19 P1 119.2(2) . .
C24 C19 P1 122.4(2) . .
C19 C20 C21 120.9(3) . .
C19 C20 H20 119.6 . .
C21 C20 H20 119.6 . .
C22 C21 C20 120.3(3) . .
C22 C21 H21 119.8 . .
C20 C21 H21 119.8 . .
C23 C22 C21 119.2(3) . .
C23 C22 H22 120.4 . .
C21 C22 H22 120.4 . .
C22 C23 C24 120.8(3) . .
C22 C23 H23 119.6 . .
C24 C23 H23 119.6 . .
C23 C24 C19 120.6(3) . .
C23 C24 H24 119.7 . .
C19 C24 H24 119.7 . .
C26 C25 C30 118.6(3) . .
C26 C25 P2 120.4(2) . .
C30 C25 P2 121.0(2) . .
C25 C26 C27 120.5(3) . .
C25 C26 H26 119.7 . .
C27 C26 H26 119.7 . .
C28 C27 C26 120.3(3) . .
C28 C27 H27 119.8 . .
C26 C27 H27 119.8 . .
C29 C28 C27 119.7(3) . .
C29 C28 H28 120.2 . .
C27 C28 H28 120.2 . .
C28 C29 C30 120.2(3) . .
C28 C29 H29 119.9 . .
C30 C29 H29 119.9 . .
C29 C30 C25 120.6(3) . .
C29 C30 H30 119.7 . .
C25 C30 H30 119.7 . .
C32 C31 C36 118.0(3) . .
C32 C31 P2 120.7(2) . .
C36 C31 P2 121.1(2) . .
C33 C32 C31 120.9(3) . .
C33 C32 H32 119.6 . .
C31 C32 H32 119.6 . .
C34 C33 C32 120.7(3) . .
C34 C33 H33 119.7 . .
C32 C33 H33 119.7 . .
C35 C34 C33 119.1(3) . .
C35 C34 H34 120.4 . .
C33 C34 H34 120.4 . .
C34 C35 C36 120.9(3) . .
C34 C35 H35 119.5 . .
C36 C35 H35 119.5 . .
C35 C36 C31 120.5(3) . .
C35 C36 H36 119.7 . .
C31 C36 H36 119.7 . .
C38 C37 Ru1 178.9(3) . .
C37 C38 C39 172.6(3) . .
C40 C39 C44 117.7(3) . .
C40 C39 C38 121.7(3) . .
C44 C39 C38 120.5(3) . .
C41 C40 C39 120.8(3) . .
C41 C40 H40 119.6 . .
C39 C40 H40 119.6 . .
C42 C41 C40 118.4(3) . .
C42 C41 H41 120.8 . .
C40 C41 H41 120.8 . .
C43 C42 F1 118.7(3) . .
C43 C42 C41 123.1(3) . .
F1 C42 C41 118.2(3) . .
C42 C43 C44 118.4(3) . .
C42 C43 H43 120.8 . .
C44 C43 H43 120.8 . .
C43 C44 C39 121.4(3) . .
C43 C44 H44 119.3 . .
C39 C44 H44 119.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C45 C48 0.942(16) .
C45 C48 0.942(16) 2_666
C45 C47 1.716(16) 2_666
C45 C47 1.716(16) .
C46 C47 1.094(16) .
C46 C48 1.618(18) .
C47 C48 1.233(17) .
C48 C48 1.88(3) 2_666
Ru1 C37 2.014(3) .
Ru1 C5 2.226(3) .
Ru1 C1 2.242(3) .
Ru1 C2 2.254(3) .
Ru1 C4 2.256(3) .
Ru1 C3 2.258(3) .
Ru1 P1 2.2583(7) .
Ru1 P2 2.2715(7) .
P1 C19 1.830(3) .
P1 C13 1.834(3) .
P1 C11 1.846(3) .
P2 C25 1.841(3) .
P2 C31 1.842(3) .
P2 C12 1.864(3) .
F1 C42 1.365(4) .
C1 C2 1.414(4) .
C1 C5 1.442(4) .
C1 C6 1.506(4) .
C2 C3 1.445(4) .
C2 C7 1.503(4) .
C3 C4 1.421(4) .
C3 C8 1.506(4) .
C4 C5 1.427(4) .
C4 C9 1.505(4) .
C5 C10 1.496(4) .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 C12 1.530(4) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C14 1.382(5) .
C13 C18 1.409(4) .
C14 C15 1.393(5) .
C14 H14 0.9300 .
C15 C16 1.390(6) .
C15 H15 0.9300 .
C16 C17 1.359(7) .
C16 H16 0.9300 .
C17 C18 1.398(6) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 C20 1.388(4) .
C19 C24 1.391(5) .
C20 C21 1.393(5) .
C20 H20 0.9300 .
C21 C22 1.378(5) .
C21 H21 0.9300 .
C22 C23 1.375(5) .
C22 H22 0.9300 .
C23 C24 1.388(5) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25 C26 1.391(4) .
C25 C30 1.404(4) .
C26 C27 1.394(4) .
C26 H26 0.9300 .
C27 C28 1.387(5) .
C27 H27 0.9300 .
C28 C29 1.384(5) .
C28 H28 0.9300 .
C29 C30 1.388(5) .
C29 H29 0.9300 .
C30 H30 0.9300 .
C31 C32 1.398(4) .
C31 C36 1.403(4) .
C32 C33 1.387(5) .
C32 H32 0.9300 .
C33 C34 1.385(5) .
C33 H33 0.9300 .
C34 C35 1.381(5) .
C34 H34 0.9300 .
C35 C36 1.389(5) .
C35 H35 0.9300 .
C36 H36 0.9300 .
C37 C38 1.209(4) .
C38 C39 1.445(4) .
C39 C40 1.404(4) .
C39 C44 1.404(4) .
C40 C41 1.392(4) .
C40 H40 0.9300 .
C41 C42 1.373(5) .
C41 H41 0.9300 .
C42 C43 1.362(5) .
C43 C44 1.386(5) .
C43 H43 0.9300 .
C44 H44 0.9300 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C48 C46 C47 C45 5.8(6) . .
C48 C45 C47 C46 -10.9(12) . .
C48 C45 C47 C46 169.1(12) 2_666 .
C47 C45 C47 C46 -127(6) 2_666 .
C48 C45 C47 C48 179.996(10) 2_666 .
C47 C45 C47 C48 -116(8) 2_666 .
C48 C45 C48 C47 -130(13) 2_666 .
C47 C45 C48 C47 179.998(5) 2_666 .
C48 C45 C48 C46 -119(11) 2_666 .
C47 C45 C48 C46 -168.9(12) 2_666 .
C47 C45 C48 C46 11.1(12) . .
C47 C45 C48 C48 -50(11) 2_666 2_666
C47 C45 C48 C48 130(11) . 2_666
C46 C47 C48 C45 170.6(10) . .
C45 C47 C48 C46 -170.6(10) . .
C46 C47 C48 C48 170.6(10) . 2_666
C45 C47 C48 C48 -0.002(7) . 2_666
C47 C46 C48 C45 -16.2(17) . .
C47 C46 C48 C48 -16.2(17) . 2_666
C37 Ru1 P1 C19 -60.01(14) . .
C5 Ru1 P1 C19 35.56(15) . .
C1 Ru1 P1 C19 16.71(19) . .
C2 Ru1 P1 C19 102.8(3) . .
C4 Ru1 P1 C19 73.21(14) . .
C3 Ru1 P1 C19 105.74(15) . .
P2 Ru1 P1 C19 -146.78(12) . .
C37 Ru1 P1 C13 175.33(14) . .
C5 Ru1 P1 C13 -89.10(14) . .
C1 Ru1 P1 C13 -107.95(18) . .
C2 Ru1 P1 C13 -21.9(3) . .
C4 Ru1 P1 C13 -51.45(14) . .
C3 Ru1 P1 C13 -18.92(15) . .
P2 Ru1 P1 C13 88.56(12) . .
C37 Ru1 P1 C11 59.55(14) . .
C5 Ru1 P1 C11 155.12(14) . .
C1 Ru1 P1 C11 136.27(18) . .
C2 Ru1 P1 C11 -137.6(3) . .
C4 Ru1 P1 C11 -167.23(13) . .
C3 Ru1 P1 C11 -134.70(14) . .
P2 Ru1 P1 C11 -27.22(11) . .
C37 Ru1 P2 C25 44.92(13) . .
C5 Ru1 P2 C25 -62.7(3) . .
C1 Ru1 P2 C25 -42.98(15) . .
C2 Ru1 P2 C25 -72.44(13) . .
C4 Ru1 P2 C25 -133.00(15) . .
C3 Ru1 P2 C25 -110.80(13) . .
P1 Ru1 P2 C25 125.55(11) . .
C37 Ru1 P2 C31 166.76(14) . .
C5 Ru1 P2 C31 59.2(3) . .
C1 Ru1 P2 C31 78.86(15) . .
C2 Ru1 P2 C31 49.39(14) . .
C4 Ru1 P2 C31 -11.17(16) . .
C3 Ru1 P2 C31 11.03(14) . .
P1 Ru1 P2 C31 -112.62(11) . .
C37 Ru1 P2 C12 -74.73(14) . .
C5 Ru1 P2 C12 177.7(3) . .
C1 Ru1 P2 C12 -162.63(15) . .
C2 Ru1 P2 C12 167.90(14) . .
C4 Ru1 P2 C12 107.34(16) . .
C3 Ru1 P2 C12 129.55(14) . .
P1 Ru1 P2 C12 5.90(11) . .
C37 Ru1 C1 C2 -138.94(19) . .
C5 Ru1 C1 C2 118.0(3) . .
C4 Ru1 C1 C2 79.74(19) . .
C3 Ru1 C1 C2 37.85(18) . .
P1 Ru1 C1 C2 147.46(15) . .
P2 Ru1 C1 C2 -53.6(2) . .
C37 Ru1 C1 C5 103.05(18) . .
C2 Ru1 C1 C5 -118.0(3) . .
C4 Ru1 C1 C5 -38.26(17) . .
C3 Ru1 C1 C5 -80.15(18) . .
P1 Ru1 C1 C5 29.5(2) . .
P2 Ru1 C1 C5 -171.58(13) . .
C37 Ru1 C1 C6 -15.9(3) . .
C5 Ru1 C1 C6 -118.9(4) . .
C2 Ru1 C1 C6 123.1(4) . .
C4 Ru1 C1 C6 -157.2(4) . .
C3 Ru1 C1 C6 160.9(4) . .
P1 Ru1 C1 C6 -89.5(3) . .
P2 Ru1 C1 C6 69.5(3) . .
C5 C1 C2 C3 -1.0(3) . .
C6 C1 C2 C3 177.2(3) . .
Ru1 C1 C2 C3 -62.50(19) . .
C5 C1 C2 C7 -172.6(3) . .
C6 C1 C2 C7 5.7(5) . .
Ru1 C1 C2 C7 125.9(3) . .
C5 C1 C2 Ru1 61.47(19) . .
C6 C1 C2 Ru1 -120.3(3) . .
C37 Ru1 C2 C1 47.8(2) . .
C5 Ru1 C2 C1 -37.51(17) . .
C4 Ru1 C2 C1 -79.75(19) . .
C3 Ru1 C2 C1 -117.0(3) . .
P1 Ru1 C2 C1 -113.0(3) . .
P2 Ru1 C2 C1 139.57(16) . .
C37 Ru1 C2 C3 164.83(17) . .
C5 Ru1 C2 C3 79.49(19) . .
C1 Ru1 C2 C3 117.0(3) . .
C4 Ru1 C2 C3 37.25(17) . .
P1 Ru1 C2 C3 4.0(4) . .
P2 Ru1 C2 C3 -103.43(16) . .
C37 Ru1 C2 C7 -74.4(4) . .
C5 Ru1 C2 C7 -159.8(4) . .
C1 Ru1 C2 C7 -122.2(4) . .
C4 Ru1 C2 C7 158.0(4) . .
C3 Ru1 C2 C7 120.7(4) . .
P1 Ru1 C2 C7 124.8(3) . .
P2 Ru1 C2 C7 17.3(4) . .
C1 C2 C3 C4 -0.3(3) . .
C7 C2 C3 C4 171.4(3) . .
Ru1 C2 C3 C4 -62.68(19) . .
C1 C2 C3 C8 -171.2(3) . .
C7 C2 C3 C8 0.5(5) . .
Ru1 C2 C3 C8 126.5(3) . .
C1 C2 C3 Ru1 62.34(19) . .
C7 C2 C3 Ru1 -126.0(3) . .
C37 Ru1 C3 C4 86.7(3) . .
C5 Ru1 C3 C4 36.83(17) . .
C1 Ru1 C3 C4 79.72(19) . .
C2 Ru1 C3 C4 116.9(3) . .
P1 Ru1 C3 C4 -61.58(19) . .
P2 Ru1 C3 C4 -156.09(15) . .
C37 Ru1 C3 C2 -30.2(3) . .
C5 Ru1 C3 C2 -80.03(19) . .
C1 Ru1 C3 C2 -37.14(18) . .
C4 Ru1 C3 C2 -116.9(3) . .
P1 Ru1 C3 C2 -178.44(14) . .
P2 Ru1 C3 C2 87.04(17) . .
C37 Ru1 C3 C8 -150.6(3) . .
C5 Ru1 C3 C8 159.5(4) . .
C1 Ru1 C3 C8 -157.6(4) . .
C2 Ru1 C3 C8 -120.4(4) . .
C4 Ru1 C3 C8 122.7(4) . .
P1 Ru1 C3 C8 61.1(4) . .
P2 Ru1 C3 C8 -33.4(3) . .
C2 C3 C4 C5 1.6(3) . .
C8 C3 C4 C5 172.3(3) . .
Ru1 C3 C4 C5 -60.83(19) . .
C2 C3 C4 C9 -170.6(3) . .
C8 C3 C4 C9 0.1(5) . .
Ru1 C3 C4 C9 127.0(3) . .
C2 C3 C4 Ru1 62.42(19) . .
C8 C3 C4 Ru1 -126.9(3) . .
C37 Ru1 C4 C3 -140.16(19) . .
C5 Ru1 C4 C3 -118.5(3) . .
C1 Ru1 C4 C3 -79.74(19) . .
C2 Ru1 C4 C3 -37.91(18) . .
P1 Ru1 C4 C3 131.69(16) . .
P2 Ru1 C4 C3 37.0(2) . .
C37 Ru1 C4 C5 -21.6(2) . .
C1 Ru1 C4 C5 38.81(17) . .
C2 Ru1 C4 C5 80.64(19) . .
C3 Ru1 C4 C5 118.5(2) . .
P1 Ru1 C4 C5 -109.76(16) . .
P2 Ru1 C4 C5 155.51(14) . .
C37 Ru1 C4 C9 99.2(3) . .
C5 Ru1 C4 C9 120.8(4) . .
C1 Ru1 C4 C9 159.6(4) . .
C2 Ru1 C4 C9 -158.6(4) . .
C3 Ru1 C4 C9 -120.7(4) . .
P1 Ru1 C4 C9 11.0(3) . .
P2 Ru1 C4 C9 -83.7(3) . .
C3 C4 C5 C1 -2.2(3) . .
C9 C4 C5 C1 169.9(3) . .
Ru1 C4 C5 C1 -63.94(19) . .
C3 C4 C5 C10 -176.5(3) . .
C9 C4 C5 C10 -4.4(5) . .
Ru1 C4 C5 C10 121.7(3) . .
C3 C4 C5 Ru1 61.74(19) . .
C9 C4 C5 Ru1 -126.2(3) . .
C2 C1 C5 C4 2.0(3) . .
C6 C1 C5 C4 -176.3(3) . .
Ru1 C1 C5 C4 64.47(19) . .
C2 C1 C5 C10 176.6(3) . .
C6 C1 C5 C10 -1.8(5) . .
Ru1 C1 C5 C10 -121.0(3) . .
C2 C1 C5 Ru1 -62.5(2) . .
C6 C1 C5 Ru1 119.2(3) . .
C37 Ru1 C5 C4 164.47(17) . .
C1 Ru1 C5 C4 -115.3(2) . .
C2 Ru1 C5 C4 -78.83(18) . .
C3 Ru1 C5 C4 -36.42(17) . .
P1 Ru1 C5 C4 81.59(17) . .
P2 Ru1 C5 C4 -89.6(3) . .
C37 Ru1 C5 C1 -80.18(18) . .
C2 Ru1 C5 C1 36.51(17) . .
C4 Ru1 C5 C1 115.3(2) . .
C3 Ru1 C5 C1 78.93(19) . .
P1 Ru1 C5 C1 -163.07(15) . .
P2 Ru1 C5 C1 25.7(4) . .
C37 Ru1 C5 C10 40.0(3) . .
C1 Ru1 C5 C10 120.1(4) . .
C2 Ru1 C5 C10 156.7(3) . .
C4 Ru1 C5 C10 -124.5(4) . .
C3 Ru1 C5 C10 -160.9(3) . .
P1 Ru1 C5 C10 -42.9(3) . .
P2 Ru1 C5 C10 145.9(3) . .
C19 P1 C11 C12 175.3(2) . .
C13 P1 C11 C12 -79.7(2) . .
Ru1 P1 C11 C12 47.8(2) . .
P1 C11 C12 P2 -42.8(3) . .
C25 P2 C12 C11 -106.0(2) . .
C31 P2 C12 C11 150.0(2) . .
Ru1 P2 C12 C11 21.5(2) . .
C19 P1 C13 C14 -144.5(3) . .
C11 P1 C13 C14 107.2(3) . .
Ru1 P1 C13 C14 -12.0(3) . .
C19 P1 C13 C18 38.1(3) . .
C11 P1 C13 C18 -70.2(3) . .
Ru1 P1 C13 C18 170.6(2) . .
C18 C13 C14 C15 0.5(5) . .
P1 C13 C14 C15 -177.0(3) . .
C13 C14 C15 C16 -0.3(5) . .
C14 C15 C16 C17 -0.5(6) . .
C15 C16 C17 C18 1.0(6) . .
C16 C17 C18 C13 -0.8(6) . .
C14 C13 C18 C17 0.0(5) . .
P1 C13 C18 C17 177.5(3) . .
C13 P1 C19 C20 53.7(3) . .
C11 P1 C19 C20 159.0(3) . .
Ru1 P1 C19 C20 -80.0(3) . .
C13 P1 C19 C24 -132.2(3) . .
C11 P1 C19 C24 -27.0(3) . .
Ru1 P1 C19 C24 94.1(3) . .
C24 C19 C20 C21 0.7(5) . .
P1 C19 C20 C21 175.0(3) . .
C19 C20 C21 C22 0.8(6) . .
C20 C21 C22 C23 -0.7(6) . .
C21 C22 C23 C24 -0.9(6) . .
C22 C23 C24 C19 2.4(6) . .
C20 C19 C24 C23 -2.2(5) . .
P1 C19 C24 C23 -176.4(3) . .
C31 P2 C25 C26 -117.2(2) . .
C12 P2 C25 C26 137.0(2) . .
Ru1 P2 C25 C26 14.1(3) . .
C31 P2 C25 C30 60.8(3) . .
C12 P2 C25 C30 -45.0(3) . .
Ru1 P2 C25 C30 -167.9(2) . .
C30 C25 C26 C27 0.2(4) . .
P2 C25 C26 C27 178.3(2) . .
C25 C26 C27 C28 0.6(5) . .
C26 C27 C28 C29 -0.4(5) . .
C27 C28 C29 C30 -0.6(5) . .
C28 C29 C30 C25 1.5(5) . .
C26 C25 C30 C29 -1.3(5) . .
P2 C25 C30 C29 -179.3(3) . .
C25 P2 C31 C32 32.2(3) . .
C12 P2 C31 C32 139.3(3) . .
Ru1 P2 C31 C32 -98.1(2) . .
C25 P2 C31 C36 -153.2(3) . .
C12 P2 C31 C36 -46.0(3) . .
Ru1 P2 C31 C36 76.5(3) . .
C36 C31 C32 C33 -0.3(5) . .
P2 C31 C32 C33 174.5(3) . .
C31 C32 C33 C34 0.3(6) . .
C32 C33 C34 C35 -0.1(6) . .
C33 C34 C35 C36 -0.1(6) . .
C34 C35 C36 C31 0.2(6) . .
C32 C31 C36 C35 0.1(5) . .
P2 C31 C36 C35 -174.7(3) . .
C5 Ru1 C37 C38 -81(14) . .
C1 Ru1 C37 C38 -118(14) . .
C2 Ru1 C37 C38 -144(14) . .
C4 Ru1 C37 C38 -68(14) . .
C3 Ru1 C37 C38 -124(14) . .
P1 Ru1 C37 C38 29(14) . .
P2 Ru1 C37 C38 114(14) . .
Ru1 C37 C38 C39 -59(15) . .
C37 C38 C39 C40 -88(3) . .
C37 C38 C39 C44 89(3) . .
C44 C39 C40 C41 -1.5(5) . .
C38 C39 C40 C41 175.6(3) . .
C39 C40 C41 C42 0.2(5) . .
C40 C41 C42 C43 1.1(5) . .
C40 C41 C42 F1 -179.3(3) . .
F1 C42 C43 C44 179.3(3) . .
C41 C42 C43 C44 -1.1(6) . .
C42 C43 C44 C39 -0.3(6) . .
C40 C39 C44 C43 1.5(5) . .
C38 C39 C44 C43 -175.6(3) . .
