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#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/77/2227770.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_2227770
loop_
_publ_author_name
'Oudenhoven, Tracey A.'
'Walder, Brennan J.'
'Golen, James A.'
'Rheingold, Arnold L.'
'D'Acchioli, Jason S.'
_publ_section_title
;
 Benzoyldicarbonyl(η⁵-indenyl)ruthenium(II)
;
_journal_coeditor_code           LH5113
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1160
_journal_paper_doi               10.1107/S1600536810033180
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Ru (C9 H7) (C7 H5 O) (C O)2]'
_chemical_formula_moiety         'C18 H12 O3 Ru'
_chemical_formula_sum            'C18 H12 O3 Ru'
_chemical_formula_weight         377.35
_chemical_name_systematic
;
Benzoyldicarbonyl(η⁵-indenyl)ruthenium(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.150(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.531(3)
_cell_length_b                   8.731(2)
_cell_length_c                   15.158(4)
_cell_measurement_reflns_used    5236
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.12
_cell_measurement_theta_min      2.66
_cell_volume                     1450.1(6)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2006)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0443
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11223
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.06
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    1.090
_exptl_absorpt_correction_T_max  0.8988
_exptl_absorpt_correction_T_min  0.7357
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.065
_refine_diff_density_min         -0.631
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3332
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0372P)²+1.0480P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0762
_refine_ls_wR_factor_ref         0.0836
_reflns_number_gt                2730
_reflns_number_total             3332
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            lh5113.cif
_cod_data_source_block           I
_cod_original_cell_volume        1450.2(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2227770
_cod_database_fobs_code          2227770
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru Ru1 0.44803(2) 0.32604(3) 0.139849(16) 0.01609(9) Uani d . 1 . .
O O1 0.2399(2) 0.5526(3) 0.07196(17) 0.0285(5) Uani d . 1 . .
O O2 0.4145(2) 0.2330(3) 0.32314(17) 0.0328(6) Uani d . 1 . .
O O3 0.67033(18) 0.4987(3) 0.20243(16) 0.0239(5) Uani d . 1 . .
C C1 0.4696(3) 0.2829(4) 0.0000(2) 0.0214(7) Uani d . 1 . .
H H1A 0.4618 0.3618 -0.0494 0.026 Uiso calc R 1 . .
C C2 0.5797(3) 0.2380(4) 0.0669(2) 0.0229(7) Uani d . 1 . .
H H2A 0.6621 0.2819 0.0736 0.027 Uiso calc R 1 . .
C C3 0.5550(3) 0.1181(4) 0.1223(2) 0.0208(6) Uani d . 1 . .
H H3A 0.6170 0.0622 0.1732 0.025 Uiso calc R 1 . .
C C4 0.4273(3) 0.0737(4) 0.0800(2) 0.0193(6) Uani d . 1 . .
C C5 0.3748(3) 0.1751(3) 0.0039(2) 0.0203(7) Uani d . 1 . .
C C6 0.2508(3) 0.1615(4) -0.0498(2) 0.0238(7) Uani d . 1 . .
H H6A 0.2153 0.2294 -0.0999 0.029 Uiso calc R 1 . .
C C7 0.1830(3) 0.0471(4) -0.0273(2) 0.0270(7) Uani d . 1 . .
H H7A 0.0996 0.0354 -0.0628 0.032 Uiso calc R 1 . .
C C8 0.2350(3) -0.0538(4) 0.0478(2) 0.0248(7) Uani d . 1 . .
H H8A 0.1859 -0.1325 0.0609 0.030 Uiso calc R 1 . .
C C9 0.3538(3) -0.0408(3) 0.1020(2) 0.0216(7) Uani d . 1 . .
H H9A 0.3866 -0.1073 0.1534 0.026 Uiso calc R 1 . .
C C10 0.3210(3) 0.4708(4) 0.1019(2) 0.0216(7) Uani d . 1 . .
C C11 0.4272(3) 0.2735(4) 0.2550(2) 0.0205(7) Uani d . 1 . .
C C12 0.5661(3) 0.4974(3) 0.2068(2) 0.0179(6) Uani d . 1 . .
C C13 0.5309(3) 0.6283(3) 0.2604(2) 0.0170(6) Uani d . 1 . .
C C14 0.4295(3) 0.6266(4) 0.2918(2) 0.0184(6) Uani d . 1 . .
H H14A 0.3732 0.5441 0.2752 0.022 Uiso calc R 1 . .
C C15 0.4098(3) 0.7448(4) 0.3472(2) 0.0206(7) Uani d . 1 . .
H H15A 0.3418 0.7409 0.3699 0.025 Uiso calc R 1 . .
C C16 0.4894(3) 0.8680(4) 0.3694(2) 0.0234(7) Uani d . 1 . .
H H16A 0.4760 0.9487 0.4071 0.028 Uiso calc R 1 . .
C C17 0.5889(3) 0.8731(4) 0.3362(2) 0.0215(7) Uani d . 1 . .
H H17A 0.6425 0.9587 0.3503 0.026 Uiso calc R 1 . .
C C18 0.6106(3) 0.7542(4) 0.2827(2) 0.0190(6) Uani d . 1 . .
H H18A 0.6795 0.7580 0.2611 0.023 Uiso calc R 1 . .
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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C10 Ru1 C11 . . 97.72(13) ?
C10 Ru1 C12 . . 89.69(13) ?
C11 Ru1 C12 . . 88.61(13) ?
C10 Ru1 C1 . . 97.41(13) ?
C11 Ru1 C1 . . 156.27(13) ?
C12 Ru1 C1 . . 109.65(11) ?
C10 Ru1 C3 . . 154.88(13) ?
C11 Ru1 C3 . . 98.33(12) ?
C12 Ru1 C3 . . 109.88(12) ?
C1 Ru1 C3 . . 61.82(12) ?
C10 Ru1 C2 . . 130.72(13) ?
C11 Ru1 C2 . . 131.54(13) ?
C12 Ru1 C2 . . 92.65(12) ?
C1 Ru1 C2 . . 36.43(12) ?
C3 Ru1 C2 . . 36.67(12) ?
C10 Ru1 C4 . . 122.10(12) ?
C11 Ru1 C4 . . 95.82(12) ?
C12 Ru1 C4 . . 146.71(11) ?
C1 Ru1 C4 . . 60.58(11) ?
C3 Ru1 C4 . . 36.83(11) ?
C2 Ru1 C4 . . 60.11(11) ?
C10 Ru1 C5 . . 94.31(12) ?
C11 Ru1 C5 . . 123.70(12) ?
C12 Ru1 C5 . . 146.36(11) ?
C1 Ru1 C5 . . 36.72(11) ?
C3 Ru1 C5 . . 60.65(11) ?
C2 Ru1 C5 . . 59.98(11) ?
C4 Ru1 C5 . . 35.16(10) ?
C2 C1 C5 . . 108.0(3) ?
C2 C1 Ru1 . . 72.91(18) ?
C5 C1 Ru1 . . 76.37(17) ?
C2 C1 H1A . . 125.5 ?
C5 C1 H1A . . 125.5 ?
Ru1 C1 H1A . . 125.5 ?
C1 C2 C3 . . 109.1(3) ?
C1 C2 Ru1 . . 70.65(17) ?
C3 C2 Ru1 . . 71.08(17) ?
C1 C2 H2A . . 125.4 ?
C3 C2 H2A . . 125.4 ?
Ru1 C2 H2A . . 125.4 ?
C2 C3 C4 . . 107.1(3) ?
C2 C3 Ru1 . . 72.25(18) ?
C4 C3 Ru1 . . 75.67(17) ?
C2 C3 H3A . . 126.0 ?
C4 C3 H3A . . 126.0 ?
Ru1 C3 H3A . . 126.0 ?
C9 C4 C5 . . 119.6(3) ?
C9 C4 C3 . . 132.7(3) ?
C5 C4 C3 . . 107.7(3) ?
C9 C4 Ru1 . . 124.3(2) ?
C5 C4 Ru1 . . 72.53(17) ?
C3 C4 Ru1 . . 67.50(16) ?
C6 C5 C4 . . 120.7(3) ?
C6 C5 C1 . . 131.9(3) ?
C4 C5 C1 . . 107.4(3) ?
C6 C5 Ru1 . . 124.7(2) ?
C4 C5 Ru1 . . 72.31(18) ?
C1 C5 Ru1 . . 66.91(16) ?
C7 C6 C5 . . 118.0(3) ?
C7 C6 H6A . . 121.0 ?
C5 C6 H6A . . 121.0 ?
C6 C7 C8 . . 121.3(3) ?
C6 C7 H7A . . 119.4 ?
C8 C7 H7A . . 119.4 ?
C9 C8 C7 . . 121.8(3) ?
C9 C8 H8A . . 119.1 ?
C7 C8 H8A . . 119.1 ?
C8 C9 C4 . . 118.6(3) ?
C8 C9 H9A . . 120.7 ?
C4 C9 H9A . . 120.7 ?
O1 C10 Ru1 . . 174.3(3) ?
O2 C11 Ru1 . . 176.0(3) ?
O3 C12 C13 . . 116.7(3) ?
O3 C12 Ru1 . . 119.2(2) ?
C13 C12 Ru1 . . 124.1(2) ?
C14 C13 C18 . . 118.8(3) ?
C14 C13 C12 . . 124.3(3) ?
C18 C13 C12 . . 116.8(3) ?
C13 C14 C15 . . 120.7(3) ?
C13 C14 H14A . . 119.7 ?
C15 C14 H14A . . 119.7 ?
C16 C15 C14 . . 120.1(3) ?
C16 C15 H15A . . 120.0 ?
C14 C15 H15A . . 120.0 ?
C15 C16 C17 . . 119.8(3) ?
C15 C16 H16A . . 120.1 ?
C17 C16 H16A . . 120.1 ?
C18 C17 C16 . . 120.5(3) ?
C18 C17 H17A . . 119.8 ?
C16 C17 H17A . . 119.8 ?
C17 C18 C13 . . 120.2(3) ?
C17 C18 H18A . . 119.9 ?
C13 C18 H18A . . 119.9 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1 C10 . 1.884(3) ?
Ru1 C11 . 1.891(3) ?
Ru1 C12 . 2.064(3) ?
Ru1 C1 . 2.243(3) ?
Ru1 C3 . 2.257(3) ?
Ru1 C2 . 2.272(3) ?
Ru1 C4 . 2.367(3) ?
Ru1 C5 . 2.369(3) ?
O1 C10 . 1.152(4) ?
O2 C11 . 1.144(4) ?
O3 C12 . 1.225(3) ?
C1 C2 . 1.412(5) ?
C1 C5 . 1.458(4) ?
C1 H1A . 1.0000 ?
C2 C3 . 1.425(5) ?
C2 H2A . 1.0000 ?
C3 C4 . 1.464(4) ?
C3 H3A . 1.0000 ?
C4 C9 . 1.416(4) ?
C4 C5 . 1.431(4) ?
C5 C6 . 1.413(5) ?
C6 C7 . 1.376(5) ?
C6 H6A . 0.9500 ?
C7 C8 . 1.416(5) ?
C7 H7A . 0.9500 ?
C8 C9 . 1.365(5) ?
C8 H8A . 0.9500 ?
C9 H9A . 0.9500 ?
C12 C13 . 1.528(4) ?
C13 C14 . 1.393(4) ?
C13 C18 . 1.405(4) ?
C14 C15 . 1.394(4) ?
C14 H14A . 0.9500 ?
C15 C16 . 1.386(5) ?
C15 H15A . 0.9500 ?
C16 C17 . 1.389(4) ?
C16 H16A . 0.9500 ?
C17 C18 . 1.387(4) ?
C17 H17A . 0.9500 ?
C18 H18A . 0.9500 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C17 H17A O3 2_655 0.95 2.55 3.204(4) 126 y
C9 H9A Cg 1_545 0.95 2.72 3.657(3) 169 y
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C10 Ru1 C1 C2 . . . . 158.7(2) ?
C11 Ru1 C1 C2 . . . . -72.1(4) ?
C12 Ru1 C1 C2 . . . . 66.4(2) ?
C3 Ru1 C1 C2 . . . . -36.26(19) ?
C4 Ru1 C1 C2 . . . . -78.5(2) ?
C5 Ru1 C1 C2 . . . . -114.0(3) ?
C10 Ru1 C1 C5 . . . . -87.27(19) ?
C11 Ru1 C1 C5 . . . . 41.9(4) ?
C12 Ru1 C1 C5 . . . . -179.61(18) ?
C3 Ru1 C1 C5 . . . . 77.78(19) ?
C2 Ru1 C1 C5 . . . . 114.0(3) ?
C4 Ru1 C1 C5 . . . . 35.54(17) ?
C5 C1 C2 C3 . . . . -8.0(3) ?
Ru1 C1 C2 C3 . . . . 60.9(2) ?
C5 C1 C2 Ru1 . . . . -69.0(2) ?
C10 Ru1 C2 C1 . . . . -28.4(3) ?
C11 Ru1 C2 C1 . . . . 149.2(2) ?
C12 Ru1 C2 C1 . . . . -120.3(2) ?
C3 Ru1 C2 C1 . . . . 119.2(3) ?
C4 Ru1 C2 C1 . . . . 79.9(2) ?
C5 Ru1 C2 C1 . . . . 39.09(18) ?
C10 Ru1 C2 C3 . . . . -147.6(2) ?
C11 Ru1 C2 C3 . . . . 30.0(3) ?
C12 Ru1 C2 C3 . . . . 120.5(2) ?
C1 Ru1 C2 C3 . . . . -119.2(3) ?
C4 Ru1 C2 C3 . . . . -39.30(18) ?
C5 Ru1 C2 C3 . . . . -80.1(2) ?
C1 C2 C3 C4 . . . . 7.6(3) ?
Ru1 C2 C3 C4 . . . . 68.2(2) ?
C1 C2 C3 Ru1 . . . . -60.7(2) ?
C10 Ru1 C3 C2 . . . . 73.1(3) ?
C11 Ru1 C3 C2 . . . . -157.7(2) ?
C12 Ru1 C3 C2 . . . . -66.2(2) ?
C1 Ru1 C3 C2 . . . . 36.03(19) ?
C4 Ru1 C3 C2 . . . . 113.7(3) ?
C5 Ru1 C3 C2 . . . . 78.1(2) ?
C10 Ru1 C3 C4 . . . . -40.6(4) ?
C11 Ru1 C3 C4 . . . . 88.60(19) ?
C12 Ru1 C3 C4 . . . . -179.86(17) ?
C1 Ru1 C3 C4 . . . . -77.63(19) ?
C2 Ru1 C3 C4 . . . . -113.7(3) ?
C5 Ru1 C3 C4 . . . . -35.53(16) ?
C2 C3 C4 C9 . . . . 177.5(3) ?
Ru1 C3 C4 C9 . . . . -116.6(3) ?
C2 C3 C4 C5 . . . . -4.2(3) ?
Ru1 C3 C4 C5 . . . . 61.7(2) ?
C2 C3 C4 Ru1 . . . . -65.9(2) ?
C10 Ru1 C4 C9 . . . . -71.8(3) ?
C11 Ru1 C4 C9 . . . . 31.1(3) ?
C12 Ru1 C4 C9 . . . . 127.5(3) ?
C1 Ru1 C4 C9 . . . . -151.4(3) ?
C3 Ru1 C4 C9 . . . . 127.3(3) ?
C2 Ru1 C4 C9 . . . . 166.4(3) ?
C5 Ru1 C4 C9 . . . . -114.3(3) ?
C10 Ru1 C4 C5 . . . . 42.6(2) ?
C11 Ru1 C4 C5 . . . . 145.47(19) ?
C12 Ru1 C4 C5 . . . . -118.2(2) ?
C1 Ru1 C4 C5 . . . . -37.12(18) ?
C3 Ru1 C4 C5 . . . . -118.4(2) ?
C2 Ru1 C4 C5 . . . . -79.28(19) ?
C10 Ru1 C4 C3 . . . . 160.97(18) ?
C11 Ru1 C4 C3 . . . . -96.13(19) ?
C12 Ru1 C4 C3 . . . . 0.2(3) ?
C1 Ru1 C4 C3 . . . . 81.28(19) ?
C2 Ru1 C4 C3 . . . . 39.12(18) ?
C5 Ru1 C4 C3 . . . . 118.4(2) ?
C9 C4 C5 C6 . . . . -0.4(4) ?
C3 C4 C5 C6 . . . . -179.0(3) ?
Ru1 C4 C5 C6 . . . . -120.4(3) ?
C9 C4 C5 C1 . . . . 178.0(3) ?
C3 C4 C5 C1 . . . . -0.6(3) ?
Ru1 C4 C5 C1 . . . . 57.92(19) ?
C9 C4 C5 Ru1 . . . . 120.0(3) ?
C3 C4 C5 Ru1 . . . . -58.55(19) ?
C2 C1 C5 C6 . . . . -176.7(3) ?
Ru1 C1 C5 C6 . . . . 116.7(3) ?
C2 C1 C5 C4 . . . . 5.3(3) ?
Ru1 C1 C5 C4 . . . . -61.4(2) ?
C2 C1 C5 Ru1 . . . . 66.6(2) ?
C10 Ru1 C5 C6 . . . . -29.4(3) ?
C11 Ru1 C5 C6 . . . . 72.8(3) ?
C12 Ru1 C5 C6 . . . . -125.4(3) ?
C1 Ru1 C5 C6 . . . . -126.0(4) ?
C3 Ru1 C5 C6 . . . . 152.7(3) ?
C2 Ru1 C5 C6 . . . . -164.8(3) ?
C4 Ru1 C5 C6 . . . . 115.5(3) ?
C10 Ru1 C5 C4 . . . . -144.92(18) ?
C11 Ru1 C5 C4 . . . . -42.7(2) ?
C12 Ru1 C5 C4 . . . . 119.1(2) ?
C1 Ru1 C5 C4 . . . . 118.5(3) ?
C3 Ru1 C5 C4 . . . . 37.23(17) ?
C2 Ru1 C5 C4 . . . . 79.68(19) ?
C10 Ru1 C5 C1 . . . . 96.6(2) ?
C11 Ru1 C5 C1 . . . . -161.14(19) ?
C12 Ru1 C5 C1 . . . . 0.7(3) ?
C3 Ru1 C5 C1 . . . . -81.2(2) ?
C2 Ru1 C5 C1 . . . . -38.78(19) ?
C4 Ru1 C5 C1 . . . . -118.5(3) ?
C4 C5 C6 C7 . . . . -0.8(4) ?
C1 C5 C6 C7 . . . . -178.7(3) ?
Ru1 C5 C6 C7 . . . . -89.7(3) ?
C5 C6 C7 C8 . . . . 0.5(5) ?
C6 C7 C8 C9 . . . . 1.0(5) ?
C7 C8 C9 C4 . . . . -2.1(4) ?
C5 C4 C9 C8 . . . . 1.8(4) ?
C3 C4 C9 C8 . . . . 180.0(3) ?
Ru1 C4 C9 C8 . . . . 90.1(3) ?
C11 Ru1 C10 O1 . . . . -128(3) ?
C12 Ru1 C10 O1 . . . . 143(3) ?
C1 Ru1 C10 O1 . . . . 34(3) ?
C3 Ru1 C10 O1 . . . . 1(3) ?
C2 Ru1 C10 O1 . . . . 50(3) ?
C4 Ru1 C10 O1 . . . . -26(3) ?
C5 Ru1 C10 O1 . . . . -3(3) ?
C10 Ru1 C11 O2 . . . . 128(4) ?
C12 Ru1 C11 O2 . . . . -142(4) ?
C1 Ru1 C11 O2 . . . . -1(4) ?
C3 Ru1 C11 O2 . . . . -32(4) ?
C2 Ru1 C11 O2 . . . . -50(4) ?
C4 Ru1 C11 O2 . . . . 5(4) ?
C5 Ru1 C11 O2 . . . . 28(4) ?
C10 Ru1 C12 O3 . . . . -139.5(3) ?
C11 Ru1 C12 O3 . . . . 122.8(3) ?
C1 Ru1 C12 O3 . . . . -41.7(3) ?
C3 Ru1 C12 O3 . . . . 24.5(3) ?
C2 Ru1 C12 O3 . . . . -8.7(3) ?
C4 Ru1 C12 O3 . . . . 24.3(4) ?
C5 Ru1 C12 O3 . . . . -42.1(4) ?
C10 Ru1 C12 C13 . . . . 38.8(2) ?
C11 Ru1 C12 C13 . . . . -59.0(2) ?
C1 Ru1 C12 C13 . . . . 136.5(2) ?
C3 Ru1 C12 C13 . . . . -157.3(2) ?
C2 Ru1 C12 C13 . . . . 169.5(2) ?
C4 Ru1 C12 C13 . . . . -157.5(2) ?
C5 Ru1 C12 C13 . . . . 136.1(2) ?
O3 C12 C13 C14 . . . . -163.6(3) ?
Ru1 C12 C13 C14 . . . . 18.1(4) ?
O3 C12 C13 C18 . . . . 13.1(4) ?
Ru1 C12 C13 C18 . . . . -165.1(2) ?
C18 C13 C14 C15 . . . . -2.4(5) ?
C12 C13 C14 C15 . . . . 174.3(3) ?
C13 C14 C15 C16 . . . . 2.0(5) ?
C14 C15 C16 C17 . . . . -0.1(5) ?
C15 C16 C17 C18 . . . . -1.4(5) ?
C16 C17 C18 C13 . . . . 0.9(5) ?
C14 C13 C18 C17 . . . . 0.9(5) ?
C12 C13 C18 C17 . . . . -176.0(3) ?
