#------------------------------------------------------------------------------
#$Date: 2022-02-04 20:32:48 +0100 (vie 04 de feb de 2022) $
#$Revision: 272655 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/89/7708936.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_7708936
loop_
_publ_author_name
'Kosaka, Wataru'
'Watanabe, Yudai'
'Aliyah, Kinanti Hantiyana'
'Miyasaka, Hitoshi'
_publ_section_title
;
 Role of intramolecular hydrogen bonding in the redox chemistry of
 hydroxybenzoate-bridged paddlewheel diruthenium(II,II) complexes.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              85
_journal_page_last               94
_journal_paper_doi               10.1039/d1dt03791a
_journal_volume                  51
_journal_year                    2021
_chemical_formula_moiety         'C40 H32 F12 O14 Ru2'
_chemical_formula_sum            'C40 H32 F12 O14 Ru2'
_chemical_formula_weight         1166.79
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-07-03
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2021-11-09 deposited with the CCDC.	2021-11-25 downloaded from the CCDC.
;
_cell_angle_alpha                110.185(4)
_cell_angle_beta                 92.607(4)
_cell_angle_gamma                96.466(4)
_cell_formula_units_Z            1
_cell_length_a                   9.5745(4)
_cell_length_b                   10.7072(4)
_cell_length_c                   10.8653(4)
_cell_measurement_reflns_used    6261
_cell_measurement_temperature    93
_cell_measurement_theta_max      31.2130
_cell_measurement_theta_min      3.0550
_cell_volume                     1034.55(8)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 28.626
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  70.00   0.50    7.00    --  -20.00  45.00   0.00  360
  2  ω   -110.00  70.00   0.50    7.00    --  -20.00  45.00  90.00  360
;
_diffrn_measurement_device       'AFC10: Fixed Chi 2 circle'
_diffrn_measurement_device_type  Rigaku_Saturn724
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0258654000
_diffrn_orient_matrix_UB_12      -0.0010881000
_diffrn_orient_matrix_UB_13      -0.0626317000
_diffrn_orient_matrix_UB_21      -0.0606867000
_diffrn_orient_matrix_UB_22      0.0269067000
_diffrn_orient_matrix_UB_23      0.0273204000
_diffrn_orient_matrix_UB_31      0.0353926000
_diffrn_orient_matrix_UB_32      0.0659654000
_diffrn_orient_matrix_UB_33      0.0144345000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8630
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.758
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.854
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.873
_exptl_crystal_description       block
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.382
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.031
_refine_diff_density_max         0.914
_refine_diff_density_min         -1.055
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         4591
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0473P)²+0.6111P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0836
_refine_ls_wR_factor_ref         0.0862
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4195
_reflns_number_total             4591
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03791a2.cif
_cod_data_source_block           26-oh_hetero
_cod_depositor_comments
'Adding full bibliography for 7708935--7708941.cif.'
_cod_original_cell_volume        1034.55(7)
_cod_database_code               7708936
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         Ru2C36O18H36
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 84.36
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.96
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5A), C6(H6A), C7(H7), C13(H13), C14(H14), C15(H15)
2.c Idealised tetrahedral OH refined as rotating group:
 O5(H5), O6(H6)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.813
_oxdiff_exptl_absorpt_empirical_full_min 0.479
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5915(2) 0.7665(2) 0.4565(2) 0.0237(5) Uani 1 1 d . . . . .
C2 C 0.6408(3) 0.6316(2) 0.4268(2) 0.0260(5) Uani 1 1 d . . . . .
C3 C 0.5907(3) 0.5239(3) 0.3099(3) 0.0309(5) Uani 1 1 d . . . . .
C4 C 0.4842(3) 0.5414(3) 0.2139(3) 0.0372(6) Uani 1 1 d . . . . .
C5 C 0.6382(3) 0.4013(3) 0.2827(3) 0.0409(6) Uani 1 1 d . . . . .
H5A H 0.6030 0.3295 0.2036 0.049 Uiso 1 1 calc R U . . .
C6 C 0.7354(3) 0.3811(3) 0.3683(3) 0.0442(7) Uani 1 1 d . . . . .
H6A H 0.7669 0.2958 0.3484 0.053 Uiso 1 1 calc R U . . .
C7 C 0.7876(3) 0.4856(3) 0.4844(3) 0.0405(6) Uani 1 1 d . . . . .
H7 H 0.8554 0.4723 0.5437 0.049 Uiso 1 1 calc R U . . .
C8 C 0.7400(3) 0.6100(3) 0.5130(3) 0.0314(5) Uani 1 1 d . . . . .
C9 C 0.7971(3) 0.7199(3) 0.6400(3) 0.0393(6) Uani 1 1 d . . . . .
C10 C 0.2787(2) 0.8670(2) 0.3245(2) 0.0252(5) Uani 1 1 d . . . . .
C11 C 0.1612(3) 0.7880(3) 0.2279(3) 0.0284(5) Uani 1 1 d . . . . .
C12 C 0.1699(3) 0.7588(3) 0.0914(3) 0.0368(6) Uani 1 1 d . . . . .
C13 C 0.0589(3) 0.6867(3) 0.0006(3) 0.0446(7) Uani 1 1 d . . . . .
H13 H 0.0663 0.6686 -0.0906 0.054 Uiso 1 1 calc R U . . .
C14 C -0.0636(3) 0.6408(3) 0.0437(3) 0.0469(8) Uani 1 1 d . . . . .
H14 H -0.1409 0.5923 -0.0187 0.056 Uiso 1 1 calc R U . . .
C15 C -0.0755(3) 0.6643(3) 0.1756(3) 0.0463(7) Uani 1 1 d . . . . .
H15 H -0.1601 0.6314 0.2035 0.056 Uiso 1 1 calc R U . . .
C16 C 0.0363(3) 0.7358(3) 0.2671(3) 0.0378(6) Uani 1 1 d . . . . .
C17 C 0.8432(3) 1.0146(3) 0.2630(3) 0.0378(6) Uani 1 1 d . . . . .
H17A H 0.8514 0.9310 0.2809 0.045 Uiso 1 1 calc R U . . .
H17B H 0.8991 1.0910 0.3341 0.045 Uiso 1 1 calc R U . . .
C18 C 0.8930(4) 1.0042(4) 0.1309(3) 0.0485(8) Uani 1 1 d . . . . .
H18A H 0.9745 0.9534 0.1121 0.058 Uiso 1 1 calc R U . . .
H18B H 0.9194 1.0941 0.1255 0.058 Uiso 1 1 calc R U . . .
C19 C 0.7646(4) 0.9293(3) 0.0387(3) 0.0540(9) Uani 1 1 d . . . . .
H19A H 0.7604 0.9550 -0.0405 0.065 Uiso 1 1 calc R U . . .
H19B H 0.7651 0.8310 0.0108 0.065 Uiso 1 1 calc R U . . .
C20 C 0.6434(4) 0.9706(6) 0.1178(3) 0.0852(16) Uani 1 1 d . . . . .
H20A H 0.5953 1.0329 0.0870 0.102 Uiso 1 1 calc R U . . .
H20B H 0.5744 0.8909 0.1077 0.102 Uiso 1 1 calc R U . . .
F1 F 0.5412(2) 0.61081(18) 0.14302(17) 0.0531(5) Uani 1 1 d . . . . .
F2 F 0.4228(2) 0.42310(17) 0.12716(16) 0.0489(5) Uani 1 1 d . . . . .
F3 F 0.38039(18) 0.60585(18) 0.27351(17) 0.0464(4) Uani 1 1 d . . . . .
F4 F 0.7101(2) 0.7298(2) 0.73402(17) 0.0614(6) Uani 1 1 d . . . . .
F5 F 0.9212(2) 0.6980(2) 0.6853(2) 0.0662(6) Uani 1 1 d . . . . .
F6 F 0.81980(17) 0.84138(15) 0.63010(16) 0.0388(4) Uani 1 1 d . . . . .
O1 O 0.63252(17) 0.83263(16) 0.38554(15) 0.0240(3) Uani 1 1 d . . . . .
O2 O 0.51300(17) 0.80359(16) 0.54919(16) 0.0241(3) Uani 1 1 d . . . . .
O3 O 0.38893(18) 0.91416(17) 0.28491(16) 0.0257(3) Uani 1 1 d . . . . .
O4 O 0.26888(17) 0.88607(17) 0.44640(16) 0.0259(3) Uani 1 1 d . . . . .
O5 O 0.2892(2) 0.7983(2) 0.04283(19) 0.0499(6) Uani 1 1 d . . . . .
H5 H 0.3510 0.8402 0.1053 0.075 Uiso 1 1 calc R U . . .
O6 O 0.0188(2) 0.7553(3) 0.3949(2) 0.0568(7) Uani 1 1 d . . . . .
H6 H 0.0911 0.8022 0.4421 0.085 Uiso 1 1 calc R U . . .
O7 O 0.69672(18) 1.03570(17) 0.25327(16) 0.0269(4) Uani 1 1 d . . . . .
Ru1 Ru 0.56093(2) 1.01459(2) 0.41791(2) 0.02118(8) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C2 116.5(2) . . ?
O1 C1 O2 125.8(2) . . ?
O2 C1 C2 117.7(2) . . ?
C3 C2 C1 121.0(2) . . ?
C8 C2 C1 121.0(2) . . ?
C8 C2 C3 118.0(2) . . ?
C2 C3 C4 120.2(2) . . ?
C5 C3 C2 120.5(3) . . ?
C5 C3 C4 119.2(2) . . ?
F1 C4 C3 112.5(2) . . ?
F1 C4 F2 106.3(2) . . ?
F1 C4 F3 107.0(2) . . ?
F2 C4 C3 111.8(2) . . ?
F3 C4 C3 112.2(2) . . ?
F3 C4 F2 106.7(2) . . ?
C3 C5 H5A 119.5 . . ?
C6 C5 C3 121.0(3) . . ?
C6 C5 H5A 119.5 . . ?
C5 C6 H6A 120.1 . . ?
C5 C6 C7 119.9(3) . . ?
C7 C6 H6A 120.1 . . ?
C6 C7 H7 120.2 . . ?
C6 C7 C8 119.6(3) . . ?
C8 C7 H7 120.2 . . ?
C2 C8 C9 120.9(2) . . ?
C7 C8 C2 121.0(2) . . ?
C7 C8 C9 118.1(2) . . ?
F4 C9 C8 111.9(2) . . ?
F4 C9 F5 106.9(2) . . ?
F4 C9 F6 106.4(2) . . ?
F5 C9 C8 111.4(3) . . ?
F6 C9 C8 113.7(2) . . ?
F6 C9 F5 106.1(2) . . ?
O3 C10 C11 119.2(2) . . ?
O3 C10 O4 121.5(2) . . ?
O4 C10 C11 119.3(2) . . ?
C12 C11 C10 121.3(2) . . ?
C16 C11 C10 121.3(2) . . ?
C16 C11 C12 117.4(2) . . ?
C13 C12 C11 121.5(3) . . ?
O5 C12 C11 121.9(2) . . ?
O5 C12 C13 116.6(3) . . ?
C12 C13 H13 120.4 . . ?
C12 C13 C14 119.3(3) . . ?
C14 C13 H13 120.4 . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.2(3) . . ?
C15 C14 H14 119.4 . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.7(3) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 C11 121.0(3) . . ?
O6 C16 C11 121.9(2) . . ?
O6 C16 C15 117.1(3) . . ?
H17A C17 H17B 108.9 . . ?
C18 C17 H17A 110.8 . . ?
C18 C17 H17B 110.8 . . ?
O7 C17 H17A 110.8 . . ?
O7 C17 H17B 110.8 . . ?
O7 C17 C18 104.7(2) . . ?
C17 C18 H18A 111.4 . . ?
C17 C18 H18B 111.4 . . ?
C17 C18 C19 102.1(3) . . ?
H18A C18 H18B 109.2 . . ?
C19 C18 H18A 111.4 . . ?
C19 C18 H18B 111.4 . . ?
C18 C19 H19A 110.9 . . ?
C18 C19 H19B 110.9 . . ?
H19A C19 H19B 108.9 . . ?
C20 C19 C18 104.2(3) . . ?
C20 C19 H19A 110.9 . . ?
C20 C19 H19B 110.9 . . ?
C19 C20 H20A 110.0 . . ?
C19 C20 H20B 110.0 . . ?
H20A C20 H20B 108.4 . . ?
O7 C20 C19 108.4(3) . . ?
O7 C20 H20A 110.0 . . ?
O7 C20 H20B 110.0 . . ?
C1 O1 Ru1 117.77(15) . . ?
C1 O2 Ru1 116.88(15) . 2_676 ?
C10 O3 Ru1 119.79(14) . . ?
C10 O4 Ru1 119.71(15) . 2_676 ?
C12 O5 H5 109.5 . . ?
C16 O6 H6 109.5 . . ?
C17 O7 Ru1 117.31(14) . . ?
C20 O7 C17 107.0(2) . . ?
C20 O7 Ru1 119.93(17) . . ?
O1 Ru1 O2 179.39(6) . 2_676 ?
O1 Ru1 O3 88.48(7) . . ?
O1 Ru1 O4 91.32(7) . 2_676 ?
O1 Ru1 O7 87.01(6) . . ?
O1 Ru1 Ru1 89.55(5) . 2_676 ?
O2 Ru1 O7 93.49(6) 2_676 . ?
O2 Ru1 Ru1 89.96(5) 2_676 2_676 ?
O3 Ru1 O2 91.15(7) . 2_676 ?
O3 Ru1 O4 178.92(6) . 2_676 ?
O3 Ru1 O7 92.39(6) . . ?
O3 Ru1 Ru1 89.47(5) . 2_676 ?
O4 Ru1 O2 89.04(7) 2_676 2_676 ?
O4 Ru1 O7 88.67(6) 2_676 . ?
O4 Ru1 Ru1 89.46(5) 2_676 2_676 ?
Ru1 Ru1 O7 176.04(4) 2_676 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.503(3) . ?
C1 O1 1.262(3) . ?
C1 O2 1.264(3) . ?
C2 C3 1.408(4) . ?
C2 C8 1.396(3) . ?
C3 C4 1.498(4) . ?
C3 C5 1.377(4) . ?
C4 F1 1.336(3) . ?
C4 F2 1.340(3) . ?
C4 F3 1.337(4) . ?
C5 H5A 0.9500 . ?
C5 C6 1.372(4) . ?
C6 H6A 0.9500 . ?
C6 C7 1.391(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.394(4) . ?
C8 C9 1.501(4) . ?
C9 F4 1.331(4) . ?
C9 F5 1.341(3) . ?
C9 F6 1.336(3) . ?
C10 C11 1.466(3) . ?
C10 O3 1.275(3) . ?
C10 O4 1.278(3) . ?
C11 C12 1.415(4) . ?
C11 C16 1.408(4) . ?
C12 C13 1.376(4) . ?
C12 O5 1.365(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.383(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.380(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.384(4) . ?
C16 O6 1.351(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.504(4) . ?
C17 O7 1.451(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.507(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.492(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 O7 1.434(4) . ?
O1 Ru1 2.0589(16) . ?
O2 Ru1 2.0669(16) 2_676 ?
O3 Ru1 2.0661(16) . ?
O4 Ru1 2.0662(16) 2_676 ?
O5 H5 0.8400 . ?
O6 H6 0.8400 . ?
O7 Ru1 2.3164(16) . ?
Ru1 O2 2.0669(16) 2_676 ?
Ru1 O4 2.0661(16) 2_676 ?
Ru1 Ru1 2.2656(3) 2_676 ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -1.4(4) . . . . ?
C1 C2 C3 C5 179.0(2) . . . . ?
C1 C2 C8 C7 -178.8(2) . . . . ?
C1 C2 C8 C9 1.9(4) . . . . ?
C2 C1 O1 Ru1 177.58(14) . . . . ?
C2 C1 O2 Ru1 -177.18(15) . . . 2_676 ?
C2 C3 C4 F1 76.2(3) . . . . ?
C2 C3 C4 F2 -164.3(2) . . . . ?
C2 C3 C4 F3 -44.5(3) . . . . ?
C2 C3 C5 C6 -0.2(4) . . . . ?
C2 C8 C9 F4 81.9(3) . . . . ?
C2 C8 C9 F5 -158.5(2) . . . . ?
C2 C8 C9 F6 -38.7(4) . . . . ?
C3 C2 C8 C7 -0.2(4) . . . . ?
C3 C2 C8 C9 -179.5(2) . . . . ?
C3 C5 C6 C7 -0.2(5) . . . . ?
C4 C3 C5 C6 -179.8(3) . . . . ?
C5 C3 C4 F1 -104.2(3) . . . . ?
C5 C3 C4 F2 15.3(4) . . . . ?
C5 C3 C4 F3 135.1(3) . . . . ?
C5 C6 C7 C8 0.4(4) . . . . ?
C6 C7 C8 C2 -0.2(4) . . . . ?
C6 C7 C8 C9 179.1(3) . . . . ?
C7 C8 C9 F4 -97.4(3) . . . . ?
C7 C8 C9 F5 22.2(4) . . . . ?
C7 C8 C9 F6 142.0(3) . . . . ?
C8 C2 C3 C4 180.0(2) . . . . ?
C8 C2 C3 C5 0.4(4) . . . . ?
C10 C11 C12 C13 -178.8(3) . . . . ?
C10 C11 C12 O5 2.4(4) . . . . ?
C10 C11 C16 C15 178.3(3) . . . . ?
C10 C11 C16 O6 -0.3(4) . . . . ?
C11 C10 O3 Ru1 -175.79(16) . . . . ?
C11 C10 O4 Ru1 175.57(16) . . . 2_676 ?
C11 C12 C13 C14 -0.5(5) . . . . ?
C12 C11 C16 C15 -2.9(4) . . . . ?
C12 C11 C16 O6 178.4(3) . . . . ?
C12 C13 C14 C15 -1.1(5) . . . . ?
C13 C14 C15 C16 0.5(5) . . . . ?
C14 C15 C16 C11 1.5(5) . . . . ?
C14 C15 C16 O6 -179.8(3) . . . . ?
C16 C11 C12 C13 2.4(4) . . . . ?
C16 C11 C12 O5 -176.3(2) . . . . ?
C17 C18 C19 C20 30.5(4) . . . . ?
C18 C17 O7 C20 29.6(3) . . . . ?
C18 C17 O7 Ru1 167.79(18) . . . . ?
C18 C19 C20 O7 -13.6(5) . . . . ?
C19 C20 O7 C17 -9.9(4) . . . . ?
C19 C20 O7 Ru1 -146.8(2) . . . . ?
O1 C1 C2 C3 -69.3(3) . . . . ?
O1 C1 C2 C8 109.3(3) . . . . ?
O1 C1 O2 Ru1 2.6(3) . . . 2_676 ?
O2 C1 C2 C3 110.5(3) . . . . ?
O2 C1 C2 C8 -70.9(3) . . . . ?
O2 C1 O1 Ru1 -2.2(3) . . . . ?
O3 C10 C11 C12 2.4(4) . . . . ?
O3 C10 C11 C16 -178.9(2) . . . . ?
O3 C10 O4 Ru1 -3.7(3) . . . 2_676 ?
O4 C10 C11 C12 -176.9(2) . . . . ?
O4 C10 C11 C16 1.8(4) . . . . ?
O4 C10 O3 Ru1 3.5(3) . . . . ?
O5 C12 C13 C14 178.3(3) . . . . ?
O7 C17 C18 C19 -37.1(3) . . . . ?
