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#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/70/4327048.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_4327048
loop_
_publ_author_name
'Ramesh Vadavi'
'Eamonn D. Conrad'
'D. Ian Arbuckle'
'T. Stanley Cameron'
'Ernest Essoun'
'Manuel A.S. Aquino'
_publ_contact_author_address
;
Department of Chemistry
St. Francis Xavier University
P.O. Box 5000
Antigonish, Nova Scotia
B2G 2W5, Canada
;
_publ_contact_author_email       maquino@stfx.ca
_publ_contact_author_fax         +902-867-2414
_publ_contact_author_name        'Manuel A.S. Aquino'
_publ_contact_author_phone       +902-867-5336
_publ_section_title
;
 Chiral Induction via the Disassembly of Diruthenium(II,III) Tetraacetate
 by Chiral Diphosphines
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11862
_journal_page_last               11864
_journal_paper_doi               10.1021/ic202013m
_journal_volume                  50
_journal_year                    2011
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C58 H59 O2 P4 Ru, F6 P'
_chemical_formula_sum            'C58 H59 F6 O2 P5 Ru'
_chemical_formula_weight         1158.03
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2005-07-19
_audit_creation_method           'by teXsan for Windows v1.06'
_cell_angle_alpha                90
_cell_angle_beta                 121.69(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.865(8)
_cell_length_b                   19.038(8)
_cell_length_c                   12.292(7)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      19.7
_cell_measurement_theta_min      19.1
_cell_volume                     2761(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction
;
teXsan for Windows version 1.06 (MSC, 1997-1999)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
SIR92 (Altomare, et. al. 1994)
;
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       ω-2θ
_diffrn_orient_matrix_UB_11      0.01490
_diffrn_orient_matrix_UB_12      -0.04970
_diffrn_orient_matrix_UB_13      0.03094
_diffrn_orient_matrix_UB_21      0.07946
_diffrn_orient_matrix_UB_22      0.01288
_diffrn_orient_matrix_UB_23      0.06720
_diffrn_orient_matrix_UB_31      -0.02548
_diffrn_orient_matrix_UB_32      0.01110
_diffrn_orient_matrix_UB_33      0.06056
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_sigmaI/netI    0.0864
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4334
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        30.07
_diffrn_reflns_theta_max         30.07
_diffrn_reflns_theta_min         2.89
_diffrn_standards_decay_%        -4.31
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.490
_exptl_absorpt_correction_T_max  0.9572
_exptl_absorpt_correction_T_min  0.8510
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
North,Phillips & Matthews, (1968)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_description       needle
_exptl_crystal_F_000             1192.00
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.680
_refine_diff_density_min         -0.992
_refine_diff_density_rms         0.092
_refine_ls_abs_structure_details
;
Flack H D (1983), Acta Cryst. A39, 876-881
;
_refine_ls_abs_structure_Flack   0.01(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         4180
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[σ²(Fo²)+(0.0690P)²+0.0000P] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1059
_refine_ls_wR_factor_ref         0.1245
_reflns_number_gt                2774
_reflns_number_total             4180
_reflns_threshold_expression     I>2.00σ(I)
_cod_data_source_file            ic202013m_si_002.cif
_cod_data_source_block           '_aquino60'
_cod_original_sg_symbol_Hall     'C 2y '
_cod_original_sg_symbol_H-M      'C 2 '
_cod_original_formula_sum        'C58 H59 F6 O2 P5 Ru '
_cod_database_code               4327048
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, 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
_atom_site_disorder_group
Ru1 Ru 0.5000 0.65009(2) 0.5000 0.02656(16) Uani 1 2 d S .
P1 P 0.50859(11) 0.66133(8) 0.31211(12) 0.0312(3) Uani 1 1 d . .
P2 P 0.36357(11) 0.56586(8) 0.37772(14) 0.0304(3) Uani 1 1 d . .
P3 P 0.0000 0.89038(16) 0.0000 0.0708(9) Uani 1 2 d SD .
F1A F 0.028(2) 0.8590(15) -0.097(2) 0.175(10) Uani 0.50 1 d PD 1
F2A F -0.065(2) 0.9590(8) -0.011(3) 0.163(9) Uani 0.50 1 d PD 1
F3A F -0.0724(13) 0.8234(6) -0.010(3) 0.120(5) Uani 0.50 1 d PD 1
F1B F 0.0259(19) 0.9213(14) -0.1016(17) 0.143(7) Uani 0.50 1 d PD 2
F2B F -0.1147(14) 0.9264(14) -0.099(2) 0.160(9) Uani 0.50 1 d PD 2
F3B F -0.1083(11) 0.8591(13) -0.1200(15) 0.131(6) Uani 0.50 1 d PD 2
O1 O 0.5924(3) 0.7501(2) 0.5553(4) 0.0381(9) Uani 1 1 d . .
C1 C 0.5000 0.7850(5) 0.5000 0.043(2) Uani 1 2 d S .
C2 C 0.5000 0.8637(5) 0.5000 0.070(3) Uani 1 2 d S .
H2A H 0.5775 0.8807 0.5463 0.105 Uiso 0.50 1 calc PR .
H2B H 0.4609 0.8807 0.5411 0.105 Uiso 0.50 1 calc PR .
H2C H 0.4615 0.8807 0.4126 0.105 Uiso 0.50 1 calc PR .
C3 C 0.4904(5) 0.7505(3) 0.2431(5) 0.0417(13) Uani 1 1 d D .
C4 C 0.3855(6) 0.7842(4) 0.1900(7) 0.0554(17) Uani 1 1 d D .
H4 H 0.3267 0.7627 0.1947 0.066 Uiso 1 1 calc R .
C5 C 0.3673(6) 0.8494(4) 0.1303(8) 0.064(2) Uani 1 1 d D .
H5 H 0.2963 0.8715 0.0940 0.077 Uiso 1 1 calc R .
C6 C 0.4542(7) 0.8812(4) 0.1250(9) 0.074(3) Uani 1 1 d D .
H6 H 0.4423 0.9250 0.0845 0.089 Uiso 1 1 calc R .
C7 C 0.5580(7) 0.8490(4) 0.1785(10) 0.083(3) Uani 1 1 d D .
H7 H 0.6174 0.8715 0.1766 0.100 Uiso 1 1 calc R .
C8 C 0.5756(6) 0.7838(4) 0.2354(8) 0.064(2) Uani 1 1 d D .
H8 H 0.6464 0.7617 0.2694 0.076 Uiso 1 1 calc R .
C9 C 0.6385(4) 0.6311(3) 0.3232(5) 0.0331(12) Uani 1 1 d D .
C10 C 0.7376(4) 0.6604(4) 0.4223(5) 0.0436(15) Uani 1 1 d D .
H10 H 0.7337 0.6945 0.4752 0.052 Uiso 1 1 calc R .
C11 C 0.8424(5) 0.6400(4) 0.4442(6) 0.0554(19) Uani 1 1 d D .
H11 H 0.9091 0.6609 0.5102 0.066 Uiso 1 1 calc R .
C12 C 0.8477(6) 0.5888(5) 0.3681(7) 0.063(2) Uani 1 1 d D .
H12 H 0.9183 0.5743 0.3826 0.076 Uiso 1 1 calc R .
C13 C 0.7490(5) 0.5589(4) 0.2704(6) 0.0564(18) Uani 1 1 d D .
H13 H 0.7531 0.5235 0.2197 0.068 Uiso 1 1 calc R .
C14 C 0.6439(5) 0.5803(4) 0.2464(6) 0.0479(15) Uani 1 1 d D .
H14 H 0.5771 0.5605 0.1786 0.057 Uiso 1 1 calc R .
C15 C 0.3829(5) 0.6173(3) 0.1805(5) 0.0370(12) Uani 1 1 d . .
H15 H 0.3182 0.6467 0.1655 0.044 Uiso 1 1 calc R .
C16 C 0.3649(5) 0.5469(3) 0.2279(5) 0.0366(12) Uani 1 1 d . .
H16 H 0.4307 0.5163 0.2510 0.044 Uiso 1 1 calc R .
C17 C 0.3737(6) 0.6148(4) 0.0496(5) 0.0481(15) Uani 1 1 d . .
H17A H 0.4146 0.5743 0.0466 0.072 Uiso 1 1 calc R .
H17B H 0.4060 0.6573 0.0382 0.072 Uiso 1 1 calc R .
H17C H 0.2946 0.6113 -0.0181 0.072 Uiso 1 1 calc R .
C18 C 0.2574(5) 0.5101(4) 0.1225(6) 0.0495(16) Uani 1 1 d . .
H18A H 0.1935 0.5420 0.0901 0.074 Uiso 1 1 calc R .
H18B H 0.2428 0.4686 0.1575 0.074 Uiso 1 1 calc R .
H18C H 0.2680 0.4965 0.0535 0.074 Uiso 1 1 calc R .
C19 C 0.3582(5) 0.4774(3) 0.4329(5) 0.0417(13) Uani 1 1 d D .
C20 C 0.3738(6) 0.4158(3) 0.3841(7) 0.0554(19) Uani 1 1 d D .
H20 H 0.3907 0.4183 0.3195 0.067 Uiso 1 1 calc R .
C21 C 0.3651(7) 0.3506(4) 0.4282(8) 0.072(3) Uani 1 1 d D .
H21 H 0.3759 0.3094 0.3940 0.086 Uiso 1 1 calc R .
C22 C 0.3406(8) 0.3472(4) 0.5227(8) 0.081(3) Uani 1 1 d D .
H22 H 0.3344 0.3031 0.5529 0.097 Uiso 1 1 calc R .
C23 C 0.3247(9) 0.4072(4) 0.5741(8) 0.082(3) Uani 1 1 d D .
H23 H 0.3087 0.4043 0.6394 0.098 Uiso 1 1 calc R .
C24 C 0.3327(7) 0.4718(4) 0.5280(6) 0.062(2) Uani 1 1 d D .
H24 H 0.3207 0.5129 0.5617 0.074 Uiso 1 1 calc R .
C25 C 0.2160(4) 0.5953(3) 0.3057(5) 0.0366(12) Uani 1 1 d D .
C26 C 0.1275(5) 0.5487(4) 0.2761(7) 0.0489(16) Uani 1 1 d D .
H26 H 0.1437 0.5012 0.2990 0.059 Uiso 1 1 calc R .
C27 C 0.0159(5) 0.5719(4) 0.2132(8) 0.065(2) Uani 1 1 d D .
H27 H -0.0426 0.5403 0.1955 0.078 Uiso 1 1 calc R .
C28 C -0.0090(5) 0.6411(4) 0.1769(8) 0.072(2) Uani 1 1 d D .
H28 H -0.0848 0.6563 0.1326 0.086 Uiso 1 1 calc R .
C29 C 0.0771(5) 0.6886(4) 0.2051(8) 0.065(2) Uani 1 1 d D .
H29 H 0.0597 0.7358 0.1802 0.078 Uiso 1 1 calc R .
C30 C 0.1898(5) 0.6657(3) 0.2709(6) 0.0415(15) Uani 1 1 d D .
H30 H 0.2484 0.6980 0.2918 0.050 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'
O O 0.0106 0.0060 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
-2 0 3
-1 -1 2
-2 -2 3
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Ru1 O1 59.6(2) . 2_656
O1 Ru1 P2 160.35(11) . .
O1 Ru1 P2 104.69(13) 2_656 .
O1 Ru1 P2 104.69(13) . 2_656
O1 Ru1 P2 160.35(11) 2_656 2_656
P2 Ru1 P2 92.94(8) . 2_656
O1 Ru1 P1 84.48(12) . .
O1 Ru1 P1 86.58(12) 2_656 .
P2 Ru1 P1 82.73(6) . .
P2 Ru1 P1 104.49(6) 2_656 .
O1 Ru1 P1 86.58(12) . 2_656
O1 Ru1 P1 84.48(12) 2_656 2_656
P2 Ru1 P1 104.49(6) . 2_656
P2 Ru1 P1 82.73(6) 2_656 2_656
P1 Ru1 P1 169.70(7) . 2_656
C9 P1 C15 111.3(3) . .
C9 P1 C3 102.4(2) . .
C15 P1 C3 100.1(3) . .
C9 P1 Ru1 116.63(17) . .
C15 P1 Ru1 107.72(19) . .
C3 P1 Ru1 117.5(2) . .
C19 P2 C25 102.0(3) . .
C19 P2 C16 102.0(3) . .
C25 P2 C16 99.6(3) . .
C19 P2 Ru1 124.85(19) . .
C25 P2 Ru1 114.95(18) . .
C16 P2 Ru1 109.95(19) . .
F1A P3 F1A 135(2) . 2
F1A P3 F3A 92.1(15) . .
F1A P3 F3A 49.1(11) 2 .
F2A P3 F1A 91.2(13) 2 .
F2A P3 F1A 128.7(17) . .
F2A P3 F2A 65(2) 2 .
F2A P3 F3A 175.9(12) 2 .
F2A P3 F3A 110.8(11) . .
F3A P3 F3A 73.2(12) . 2
F1B P3 F1B 136(2) 2 .
F2B P3 F1B 83.9(12) 2 .
F2B P3 F1B 77.3(12) . .
F2B P3 F2B 128(2) 2 .
F2B P3 F3B 168.2(15) 2 .
F2B P3 F3B 49.8(11) . .
F3B P3 F1B 84.3(13) . .
F3B P3 F1B 112.4(11) 2 .
F3B P3 F3B 135(2) . 2
F1A P3 F1B 44.5(12) . .
F1A P3 F1B 178.6(19) 2 .
F1A P3 F2B 97.5(17) . .
F1A P3 F2B 101.9(13) 2 .
F1A P3 F3B 68.5(10) . .
F1A P3 F3B 94.3(13) 2 .
F2A P3 F1B 52.6(12) 2 .
F2A P3 F1B 88.9(14) . .
F2A P3 F2B 90.1(17) 2 .
F2A P3 F2B 42.2(10) . .
F2A P3 F3B 128.7(17) 2 .
F2A P3 F3B 90.8(13) . .
F1B P3 F3A 87.7(12) 2 .
F1B P3 F3A 129.5(15) . .
F2B P3 F3A 138.9(16) 2 .
F2B P3 F3A 87.2(12) . .
F3B P3 F3A 50.9(9) . .
F3B P3 F3A 91.2(13) 2 .
C1 O1 Ru1 91.6(4) . .
O1 C1 O1 117.2(8) 2_656 .
O1 C1 C2 121.4(4) 2_656 .
O1 C1 C2 121.4(4) . .
O1 C1 Ru1 58.6(4) 2_656 .
O1 C1 Ru1 58.6(4) . .
C2 C1 Ru1 180.000(2) . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C8 C3 C4 118.3(6) . .
C8 C3 P1 122.2(5) . .
C4 C3 P1 119.4(5) . .
C5 C4 C3 120.6(7) . .
C5 C4 H4 119.7 . .
C3 C4 H4 119.7 . .
C6 C5 C4 119.6(7) . .
C6 C5 H5 120.2 . .
C4 C5 H5 120.2 . .
C7 C6 C5 120.2(7) . .
C7 C6 H6 119.9 . .
C5 C6 H6 119.9 . .
C6 C7 C8 120.4(7) . .
C6 C7 H7 119.8 . .
C8 C7 H7 119.8 . .
C7 C8 C3 120.9(7) . .
C7 C8 H8 119.5 . .
C3 C8 H8 119.5 . .
C14 C9 C10 119.8(5) . .
C14 C9 P1 125.2(4) . .
C10 C9 P1 115.0(4) . .
C11 C10 C9 120.8(6) . .
C11 C10 H10 119.6 . .
C9 C10 H10 119.6 . .
C12 C11 C10 119.3(6) . .
C12 C11 H11 120.3 . .
C10 C11 H11 120.3 . .
C11 C12 C13 119.9(6) . .
C11 C12 H12 120.0 . .
C13 C12 H12 120.0 . .
C12 C13 C14 120.9(7) . .
C12 C13 H13 119.6 . .
C14 C13 H13 119.6 . .
C9 C14 C13 119.3(6) . .
C9 C14 H14 120.4 . .
C13 C14 H14 120.4 . .
C16 C15 C17 115.3(5) . .
C16 C15 P1 109.4(4) . .
C17 C15 P1 116.8(4) . .
C16 C15 H15 104.6 . .
C17 C15 H15 104.6 . .
P1 C15 H15 104.6 . .
C15 C16 C18 110.9(5) . .
C15 C16 P2 106.9(4) . .
C18 C16 P2 114.1(4) . .
C15 C16 H16 108.3 . .
C18 C16 H16 108.3 . .
P2 C16 H16 108.3 . .
C15 C17 H17A 109.5 . .
C15 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C15 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C16 C18 H18A 109.5 . .
C16 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C16 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C20 C19 C24 117.7(6) . .
C20 C19 P2 124.9(5) . .
C24 C19 P2 117.3(5) . .
C21 C20 C19 121.6(7) . .
C21 C20 H20 119.2 . .
C19 C20 H20 119.2 . .
C22 C21 C20 119.0(8) . .
C22 C21 H21 120.5 . .
C20 C21 H21 120.5 . .
C21 C22 C23 121.2(7) . .
C21 C22 H22 119.4 . .
C23 C22 H22 119.4 . .
C22 C23 C24 118.9(7) . .
C22 C23 H23 120.6 . .
C24 C23 H23 120.6 . .
C23 C24 C19 121.5(7) . .
C23 C24 H24 119.3 . .
C19 C24 H24 119.3 . .
C30 C25 C26 118.6(5) . .
C30 C25 P2 119.0(4) . .
C26 C25 P2 122.3(4) . .
C27 C26 C25 120.7(6) . .
C27 C26 H26 119.6 . .
C25 C26 H26 119.6 . .
C28 C27 C26 120.1(6) . .
C28 C27 H27 119.9 . .
C26 C27 H27 119.9 . .
C27 C28 C29 120.4(6) . .
C27 C28 H28 119.8 . .
C29 C28 H28 119.8 . .
C28 C29 C30 119.6(7) . .
C28 C29 H29 120.2 . .
C30 C29 H29 120.2 . .
C25 C30 C29 120.5(6) . .
C25 C30 H30 119.7 . .
C29 C30 H30 119.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 O1 2.193(4) .
Ru1 O1 2.193(4) 2_656
Ru1 P2 2.3284(16) .
Ru1 P2 2.3284(16) 2_656
Ru1 P1 2.3839(18) .
Ru1 P1 2.3839(18) 2_656
P1 C9 1.826(5) .
P1 C15 1.842(6) .
P1 C3 1.855(6) .
P2 C19 1.832(6) .
P2 C25 1.839(5) .
P2 C16 1.886(6) .
P3 F2A 1.552(9) 2
P3 F1A 1.554(9) 2
P3 F2B 1.566(9) 2
P3 F3B 1.568(8) 2
P3 F1B 1.583(9) 2
P3 F3A 1.588(8) 2
O1 C1 1.277(6) .
C1 O1 1.277(6) 2_656
C1 C2 1.499(13) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C2 H2C 0.9700 .
C3 C8 1.387(7) .
C3 C4 1.398(7) .
C4 C5 1.396(7) .
C4 H4 0.9400 .
C5 C6 1.382(8) .
C5 H5 0.9400 .
C6 C7 1.371(8) .
C6 H6 0.9400 .
C7 C8 1.383(7) .
C7 H7 0.9400 .
C8 H8 0.9400 .
C9 C14 1.381(7) .
C9 C10 1.388(6) .
C10 C11 1.387(7) .
C10 H10 0.9400 .
C11 C12 1.379(8) .
C11 H11 0.9400 .
C12 C13 1.383(8) .
C12 H12 0.9400 .
C13 C14 1.387(7) .
C13 H13 0.9400 .
C14 H14 0.9400 .
C15 C16 1.534(8) .
C15 C17 1.546(8) .
C15 H15 0.9900 .
C16 C18 1.537(8) .
C16 H16 0.9900 .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C17 H17C 0.9700 .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C18 H18C 0.9700 .
C19 C20 1.385(7) .
C19 C24 1.392(7) .
C20 C21 1.384(8) .
C20 H20 0.9400 .
C21 C22 1.373(8) .
C21 H21 0.9400 .
C22 C23 1.378(8) .
C22 H22 0.9400 .
C23 C24 1.383(7) .
C23 H23 0.9400 .
C24 H24 0.9400 .
C25 C30 1.395(7) .
C25 C26 1.398(6) .
C26 C27 1.389(7) .
C26 H26 0.9400 .
C27 C28 1.375(8) .
C27 H27 0.9400 .
C28 C29 1.387(8) .
C28 H28 0.9400 .
C29 C30 1.400(7) .
C29 H29 0.9400 .
C30 H30 0.9400 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C13 H13 F2B 0.94 2.51 3.183(17) 128.6 4_545
C17 H17A F2A 0.97 2.37 3.277(14) 155.9 3_545
C30 H30 O1 0.94 2.24 3.080(8) 147.8 2_656
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
O1 Ru1 P1 C9 83.6(2) . .
O1 Ru1 P1 C9 143.4(2) 2_656 .
P2 Ru1 P1 C9 -111.32(19) . .
P2 Ru1 P1 C9 -20.15(19) 2_656 .
P1 Ru1 P1 C9 113.56(18) 2_656 .
C1 Ru1 P1 C9 113.56(18) . .
O1 Ru1 P1 C15 -150.5(2) . .
O1 Ru1 P1 C15 -90.7(2) 2_656 .
P2 Ru1 P1 C15 14.6(2) . .
P2 Ru1 P1 C15 105.7(2) 2_656 .
P1 Ru1 P1 C15 -120.5(2) 2_656 .
C1 Ru1 P1 C15 -120.6(2) . .
O1 Ru1 P1 C3 -38.5(2) . .
O1 Ru1 P1 C3 21.3(2) 2_656 .
P2 Ru1 P1 C3 126.6(2) . .
P2 Ru1 P1 C3 -142.3(2) 2_656 .
P1 Ru1 P1 C3 -8.6(2) 2_656 .
C1 Ru1 P1 C3 -8.6(2) . .
O1 Ru1 P2 C19 -178.1(4) . .
O1 Ru1 P2 C19 -143.4(3) 2_656 .
P2 Ru1 P2 C19 27.9(2) 2_656 .
P1 Ru1 P2 C19 132.1(3) . .
P1 Ru1 P2 C19 -55.4(3) 2_656 .
C1 Ru1 P2 C19 -152.1(2) . .
O1 Ru1 P2 C25 -51.0(4) . .
O1 Ru1 P2 C25 -16.3(3) 2_656 .
P2 Ru1 P2 C25 154.9(2) 2_656 .
P1 Ru1 P2 C25 -100.8(2) . .
P1 Ru1 P2 C25 71.7(2) 2_656 .
C1 Ru1 P2 C25 -25.1(2) . .
O1 Ru1 P2 C16 60.4(4) . .
O1 Ru1 P2 C16 95.1(2) 2_656 .
P2 Ru1 P2 C16 -93.6(2) 2_656 .
P1 Ru1 P2 C16 10.6(2) . .
P1 Ru1 P2 C16 -176.9(2) 2_656 .
C1 Ru1 P2 C16 86.4(2) . .
O1 Ru1 O1 C1 0.0 2_656 .
P2 Ru1 O1 C1 39.7(5) . .
P2 Ru1 O1 C1 -167.17(16) 2_656 .
P1 Ru1 O1 C1 89.3(2) . .
P1 Ru1 O1 C1 -85.6(2) 2_656 .
Ru1 O1 C1 O1 0.0 . 2_656
Ru1 O1 C1 C2 180.0 . .
C9 P1 C3 C8 -12.4(6) . .
C15 P1 C3 C8 -127.0(6) . .
Ru1 P1 C3 C8 116.8(6) . .
C9 P1 C3 C4 163.9(5) . .
C15 P1 C3 C4 49.3(6) . .
Ru1 P1 C3 C4 -66.9(6) . .
C8 C3 C4 C5 0.4(11) . .
P1 C3 C4 C5 -176.0(6) . .
C3 C4 C5 C6 -0.7(13) . .
C4 C5 C6 C7 -0.3(15) . .
C5 C6 C7 C8 1.7(17) . .
C6 C7 C8 C3 -2.0(16) . .
C4 C3 C8 C7 0.9(12) . .
P1 C3 C8 C7 177.2(7) . .
C15 P1 C9 C14 -1.8(6) . .
C3 P1 C9 C14 -108.0(6) . .
Ru1 P1 C9 C14 122.3(5) . .
C15 P1 C9 C10 -178.4(4) . .
C3 P1 C9 C10 75.4(5) . .
Ru1 P1 C9 C10 -54.3(5) . .
C14 C9 C10 C11 0.9(9) . .
P1 C9 C10 C11 177.7(5) . .
C9 C10 C11 C12 -1.5(11) . .
C10 C11 C12 C13 0.6(12) . .
C11 C12 C13 C14 0.9(13) . .
C10 C9 C14 C13 0.6(10) . .
P1 C9 C14 C13 -175.8(5) . .
C12 C13 C14 C9 -1.5(11) . .
C9 P1 C15 C16 85.2(4) . .
C3 P1 C15 C16 -167.1(4) . .
Ru1 P1 C15 C16 -43.8(4) . .
C9 P1 C15 C17 -48.1(6) . .
C3 P1 C15 C17 59.6(5) . .
Ru1 P1 C15 C17 -177.1(4) . .
C17 C15 C16 C18 -48.7(7) . .
P1 C15 C16 C18 177.3(4) . .
C17 C15 C16 P2 -173.6(4) . .
P1 C15 C16 P2 52.4(5) . .
C19 P2 C16 C15 -173.7(4) . .
C25 P2 C16 C15 81.7(4) . .
Ru1 P2 C16 C15 -39.4(4) . .
C19 P2 C16 C18 63.3(5) . .
C25 P2 C16 C18 -41.3(5) . .
Ru1 P2 C16 C18 -162.4(4) . .
C25 P2 C19 C20 113.4(6) . .
C16 P2 C19 C20 10.7(6) . .
Ru1 P2 C19 C20 -114.3(5) . .
C25 P2 C19 C24 -64.3(6) . .
C16 P2 C19 C24 -167.0(5) . .
Ru1 P2 C19 C24 68.0(6) . .
C24 C19 C20 C21 -0.3(10) . .
P2 C19 C20 C21 -178.0(6) . .
C19 C20 C21 C22 -0.1(12) . .
C20 C21 C22 C23 -0.1(13) . .
C21 C22 C23 C24 0.7(14) . .
C22 C23 C24 C19 -1.1(14) . .
C20 C19 C24 C23 0.9(11) . .
P2 C19 C24 C23 178.8(7) . .
C19 P2 C25 C30 169.5(5) . .
C16 P2 C25 C30 -85.9(5) . .
Ru1 P2 C25 C30 31.5(6) . .
C19 P2 C25 C26 -15.1(6) . .
C16 P2 C25 C26 89.5(6) . .
Ru1 P2 C25 C26 -153.1(5) . .
C30 C25 C26 C27 0.1(10) . .
P2 C25 C26 C27 -175.2(6) . .
C25 C26 C27 C28 1.3(13) . .
C26 C27 C28 C29 -1.5(14) . .
C27 C28 C29 C30 0.1(14) . .
C26 C25 C30 C29 -1.5(10) . .
P2 C25 C30 C29 174.0(5) . .
C28 C29 C30 C25 1.4(12) . .
