#------------------------------------------------------------------------------
#$Date: 2022-02-04 21:32:48 +0200 (Fri, 04 Feb 2022) $
#$Revision: 272655 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/89/7708937.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_7708937
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      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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                90
_cell_angle_beta                 101.954(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.5640(3)
_cell_length_b                   21.2804(5)
_cell_length_c                   9.1600(2)
_cell_measurement_reflns_used    16957
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.1410
_cell_measurement_theta_min      2.0270
_cell_volume                     2205.27(9)
_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  (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.626
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.994
_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    8.00    --  -20.00  45.00   0.00  360
  2  ω   -110.00  70.00   0.50    8.00    --  -20.00  45.00  90.00  360
;
_diffrn_measurement_device       'AFC10: Fixed Chi 2 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0412397000
_diffrn_orient_matrix_UB_12      -0.0087484000
_diffrn_orient_matrix_UB_13      0.0655165000
_diffrn_orient_matrix_UB_21      -0.0467239000
_diffrn_orient_matrix_UB_22      -0.0120909000
_diffrn_orient_matrix_UB_23      0.0310952000
_diffrn_orient_matrix_UB_31      0.0069492000
_diffrn_orient_matrix_UB_32      -0.0297901000
_diffrn_orient_matrix_UB_33      -0.0317556000
_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  0.0160
_diffrn_reflns_av_unetI/netI     0.0118
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            17129
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         2.628
_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    0.801
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83572
_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    1.757
_exptl_crystal_description       plate
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.213
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         5018
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0222
_refine_ls_R_factor_gt           0.0210
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0266P)²+1.3844P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0534
_refine_ls_wR_factor_ref         0.0541
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4782
_reflns_number_total             5018
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03791a2.cif
_cod_data_source_block           hetero_23-oh
_cod_depositor_comments
'Adding full bibliography for 7708935--7708941.cif.'
_cod_database_code               7708937
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         Ru2C40O14F12H32
_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 91.17
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.00
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 C20-C19 \\sim C20-C19A
 with sigma of 0.02
 C17-C19 \\sim C17-C19A
 with sigma of 0.04
 C17-C18 \\sim C17-C18A
 with sigma of 0.02
 C18-C19 \\sim C18A-C19A
 with sigma of 0.02
 C20-C18 \\sim C20-C18A
 with sigma of 0.04
3. Others
 Sof(H20C)=Sof(H20D)=Sof(H17C)=Sof(H17D)=Sof(C19A)=Sof(H19C)=Sof(H19D)=
 Sof(C18A)=Sof(H18C)=Sof(H18D)=1-FVAR(1)
 Sof(H20A)=Sof(H20B)=Sof(H17A)=Sof(H17B)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(C19)=
 Sof(H19A)=Sof(H19B)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C20(H20C,H20D), C17(H17A,H17B), C17(H17C,H17D), C18(H18A,
 H18B), C19(H19A,H19B), C19A(H19C,H19D), C18A(H18C,H18D)
4.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C14(H14), C16(H16), C6(H6A), C15(H15), C5(H5A)
4.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 1.757
_oxdiff_exptl_absorpt_empirical_full_min 0.635
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Ru1 Ru 0.48890(2) 0.45974(2) 0.57707(2) 0.01571(5) Uani 1 1 d . . . . .
O4 O 0.55424(9) 0.47612(5) 0.27232(11) 0.0194(2) Uani 1 1 d . . . . .
O5 O 0.61918(10) 0.45214(5) 0.02383(11) 0.0223(2) Uani 1 1 d . . . . .
H5 H 0.5915 0.4741 0.0818 0.033 Uiso 1 1 calc R U . . .
O1 O 0.66595(9) 0.46662(5) 0.67685(11) 0.0196(2) Uani 1 1 d . . . . .
O7 O 0.45594(10) 0.37608(5) 0.72396(12) 0.0253(2) Uani 1 1 d . . . . .
O2 O 0.68786(9) 0.54638(5) 0.52455(12) 0.0209(2) Uani 1 1 d . . . . .
O3 O 0.53442(10) 0.39723(5) 0.42729(11) 0.0210(2) Uani 1 1 d . . . . .
F5 F 0.71327(10) 0.59217(6) 0.84360(14) 0.0469(3) Uani 1 1 d . . . . .
O6 O 0.74725(10) 0.37300(5) -0.11519(12) 0.0267(2) Uani 1 1 d . . . . .
H6 H 0.7102 0.4044 -0.1492 0.040 Uiso 1 1 calc R U . . .
F1 F 0.81470(10) 0.43227(6) 0.44671(12) 0.0428(3) Uani 1 1 d . . . . .
F2 F 0.98651(10) 0.39116(6) 0.50834(14) 0.0486(3) Uani 1 1 d . . . . .
F3 F 0.85020(13) 0.36469(6) 0.62291(15) 0.0555(3) Uani 1 1 d . . . . .
F4 F 0.80043(12) 0.65459(6) 0.71744(16) 0.0559(3) Uani 1 1 d . . . . .
F6 F 0.86531(12) 0.64423(7) 0.95328(16) 0.0635(4) Uani 1 1 d . . . . .
C1 C 0.72653(13) 0.50822(7) 0.62813(15) 0.0200(3) Uani 1 1 d . . . . .
C12 C 0.64729(13) 0.39453(7) 0.08602(15) 0.0199(3) Uani 1 1 d . . . . .
C10 C 0.56412(13) 0.41822(7) 0.31150(16) 0.0200(3) Uani 1 1 d . . . . .
C3 C 0.93488(15) 0.46550(8) 0.67407(19) 0.0276(3) Uani 1 1 d . . . . .
C11 C 0.61789(14) 0.37459(7) 0.21902(16) 0.0217(3) Uani 1 1 d . . . . .
C8 C 0.89897(15) 0.56033(8) 0.80019(18) 0.0289(3) Uani 1 1 d . . . . .
C2 C 0.85567(13) 0.51154(7) 0.70122(17) 0.0235(3) Uani 1 1 d . . . . .
C7 C 1.01664(16) 0.56203(10) 0.8721(2) 0.0361(4) Uani 1 1 d . . . . .
H7 H 1.0443 0.5947 0.9376 0.043 Uiso 1 1 calc R U . . .
C14 C 0.74711(15) 0.29631(8) 0.06959(17) 0.0279(3) Uani 1 1 d . . . . .
H14 H 0.7916 0.2704 0.0208 0.033 Uiso 1 1 calc R U . . .
C16 C 0.65238(16) 0.31472(7) 0.27479(18) 0.0292(3) Uani 1 1 d . . . . .
H16 H 0.6319 0.3010 0.3625 0.035 Uiso 1 1 calc R U . . .
C13 C 0.71210(14) 0.35461(7) 0.01119(16) 0.0223(3) Uani 1 1 d . . . . .
C6 C 1.09299(15) 0.51533(10) 0.8467(2) 0.0402(4) Uani 1 1 d . . . . .
H6A H 1.1717 0.5160 0.8967 0.048 Uiso 1 1 calc R U . . .
C15 C 0.71654(17) 0.27586(8) 0.20077(18) 0.0326(4) Uani 1 1 d . . . . .
H15 H 0.7393 0.2361 0.2384 0.039 Uiso 1 1 calc R U . . .
C5 C 1.05248(16) 0.46781(9) 0.7474(2) 0.0372(4) Uani 1 1 d . . . . .
H5A H 1.1045 0.4369 0.7292 0.045 Uiso 1 1 calc R U . . .
C4 C 0.89620(16) 0.41311(9) 0.5643(2) 0.0330(4) Uani 1 1 d . . . . .
C9 C 0.81938(17) 0.61264(9) 0.8283(2) 0.0391(4) Uani 1 1 d . . . . .
C20 C 0.37164(17) 0.37946(8) 0.8189(2) 0.0340(4) Uani 1 1 d D . . . .
H20A H 0.2941 0.3918 0.7636 0.041 Uiso 0.577(9) 1 calc R U P A 1
H20B H 0.3971 0.4084 0.9011 0.041 Uiso 0.577(9) 1 calc R U P A 1
H20C H 0.3184 0.4146 0.7903 0.041 Uiso 0.423(9) 1 calc R U P A 2
H20D H 0.4118 0.3850 0.9220 0.041 Uiso 0.423(9) 1 calc R U P A 2
C17 C 0.4445(3) 0.31503(9) 0.6544(3) 0.0704(9) Uani 1 1 d D . . . .
H17A H 0.5215 0.2952 0.6676 0.084 Uiso 0.577(9) 1 calc R U P A 1
H17B H 0.4127 0.3193 0.5482 0.084 Uiso 0.577(9) 1 calc R U P A 1
H17C H 0.5197 0.3001 0.6366 0.084 Uiso 0.423(9) 1 calc R U P A 2
H17D H 0.3869 0.3154 0.5609 0.084 Uiso 0.423(9) 1 calc R U P A 2
C18 C 0.3625(6) 0.2749(4) 0.7252(7) 0.0443(15) Uani 0.577(9) 1 d D . P A 1
H18A H 0.3905 0.2319 0.7404 0.053 Uiso 0.577(9) 1 calc R U P A 1
H18B H 0.2824 0.2750 0.6667 0.053 Uiso 0.577(9) 1 calc R U P A 1
C19 C 0.3720(5) 0.31021(16) 0.8743(5) 0.0377(12) Uani 0.577(9) 1 d D . P A 1
H19A H 0.4446 0.3000 0.9444 0.045 Uiso 0.577(9) 1 calc R U P A 1
H19B H 0.3050 0.3016 0.9197 0.045 Uiso 0.577(9) 1 calc R U P A 1
C19A C 0.3047(8) 0.3191(3) 0.8003(13) 0.064(3) Uani 0.423(9) 1 d D . P A 2
H19C H 0.2384 0.3204 0.7158 0.077 Uiso 0.423(9) 1 calc R U P A 2
H19D H 0.2769 0.3078 0.8897 0.077 Uiso 0.423(9) 1 calc R U P A 2
C18A C 0.4021(11) 0.2751(4) 0.7725(15) 0.065(3) Uani 0.423(9) 1 d D . P A 2
H18C H 0.3713 0.2346 0.7335 0.078 Uiso 0.423(9) 1 calc R U P A 2
H18D H 0.4635 0.2690 0.8612 0.078 Uiso 0.423(9) 1 calc R U P A 2
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
Ru1 Ru1 O7 176.53(3) 3_666 . ?
O4 Ru1 Ru1 89.47(3) 3_666 3_666 ?
O4 Ru1 O7 91.62(4) 3_666 . ?
O1 Ru1 Ru1 89.56(3) . 3_666 ?
O1 Ru1 O4 90.69(4) . 3_666 ?
O1 Ru1 O7 93.72(4) . . ?
O2 Ru1 Ru1 89.77(3) 3_666 3_666 ?
O2 Ru1 O4 89.39(4) 3_666 3_666 ?
O2 Ru1 O1 179.33(4) 3_666 . ?
O2 Ru1 O7 86.94(4) 3_666 . ?
O3 Ru1 Ru1 89.75(3) . 3_666 ?
O3 Ru1 O4 178.88(4) . 3_666 ?
O3 Ru1 O1 88.50(4) . . ?
O3 Ru1 O7 89.20(4) . . ?
O3 Ru1 O2 91.41(4) . 3_666 ?
C10 O4 Ru1 117.79(9) . 3_666 ?
C12 O5 H5 109.5 . . ?
C1 O1 Ru1 117.60(9) . . ?
C20 O7 Ru1 121.91(10) . . ?
C20 O7 C17 107.54(13) . . ?
C17 O7 Ru1 116.63(11) . . ?
C1 O2 Ru1 117.56(9) . 3_666 ?
C10 O3 Ru1 118.92(9) . . ?
C13 O6 H6 109.5 . . ?
O1 C1 C2 116.49(12) . . ?
O2 C1 O1 125.50(14) . . ?
O2 C1 C2 118.01(13) . . ?
O5 C12 C11 123.91(13) . . ?
O5 C12 C13 116.50(13) . . ?
C11 C12 C13 119.57(13) . . ?
O4 C10 C11 117.85(12) . . ?
O3 C10 O4 123.46(13) . . ?
O3 C10 C11 118.64(13) . . ?
C2 C3 C4 121.51(15) . . ?
C5 C3 C2 120.11(17) . . ?
C5 C3 C4 118.38(16) . . ?
C12 C11 C10 121.08(13) . . ?
C12 C11 C16 119.50(14) . . ?
C16 C11 C10 118.99(13) . . ?
C2 C8 C9 120.75(15) . . ?
C7 C8 C2 120.79(17) . . ?
C7 C8 C9 118.45(16) . . ?
C3 C2 C1 120.92(14) . . ?
C3 C2 C8 118.35(15) . . ?
C8 C2 C1 120.72(14) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 C8 120.05(18) . . ?
C6 C7 H7 120.0 . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.68(14) . . ?
C15 C14 H14 119.7 . . ?
C11 C16 H16 119.7 . . ?
C15 C16 C11 120.53(15) . . ?
C15 C16 H16 119.7 . . ?
O6 C13 C12 121.70(13) . . ?
O6 C13 C14 118.25(13) . . ?
C14 C13 C12 119.96(14) . . ?
C7 C6 H6A 120.1 . . ?
C5 C6 C7 119.90(17) . . ?
C5 C6 H6A 120.1 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.73(15) . . ?
C16 C15 H15 120.1 . . ?
C3 C5 H5A 119.6 . . ?
C6 C5 C3 120.76(18) . . ?
C6 C5 H5A 119.6 . . ?
F1 C4 C3 111.95(14) . . ?
F2 C4 F1 105.86(14) . . ?
F2 C4 C3 111.50(15) . . ?
F3 C4 F1 106.76(15) . . ?
F3 C4 F2 107.13(15) . . ?
F3 C4 C3 113.20(14) . . ?
F5 C9 F6 106.53(16) . . ?
F5 C9 C8 112.66(16) . . ?
F4 C9 F5 106.74(16) . . ?
F4 C9 F6 106.74(17) . . ?
F4 C9 C8 112.03(16) . . ?
F6 C9 C8 111.74(16) . . ?
O7 C20 H20A 111.5 . . ?
O7 C20 H20B 111.5 . . ?
O7 C20 H20C 110.4 . . ?
O7 C20 H20D 110.4 . . ?
O7 C20 C19 101.17(19) . . ?
O7 C20 C19A 106.8(3) . . ?
H20A C20 H20B 109.4 . . ?
H20C C20 H20D 108.6 . . ?
C19 C20 H20A 111.5 . . ?
C19 C20 H20B 111.5 . . ?
C19A C20 H20C 110.4 . . ?
C19A C20 H20D 110.4 . . ?
O7 C17 H17A 109.9 . . ?
O7 C17 H17B 109.9 . . ?
O7 C17 H17C 111.4 . . ?
O7 C17 H17D 111.4 . . ?
O7 C17 C18 109.1(3) . . ?
O7 C17 C18A 101.6(5) . . ?
H17A C17 H17B 108.3 . . ?
H17C C17 H17D 109.3 . . ?
C18 C17 H17A 109.9 . . ?
C18 C17 H17B 109.9 . . ?
C18A C17 H17C 111.4 . . ?
C18A C17 H17D 111.4 . . ?
C17 C18 H18A 111.8 . . ?
C17 C18 H18B 111.8 . . ?
C17 C18 C19 99.7(4) . . ?
H18A C18 H18B 109.6 . . ?
C19 C18 H18A 111.8 . . ?
C19 C18 H18B 111.8 . . ?
C20 C19 H19A 111.7 . . ?
C20 C19 H19B 111.7 . . ?
C18 C19 C20 100.2(4) . . ?
C18 C19 H19A 111.7 . . ?
C18 C19 H19B 111.7 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19A H19C 111.9 . . ?
C20 C19A H19D 111.9 . . ?
C20 C19A C18A 99.5(7) . . ?
H19C C19A H19D 109.6 . . ?
C18A C19A H19C 111.9 . . ?
C18A C19A H19D 111.9 . . ?
C17 C18A H18C 112.3 . . ?
C17 C18A H18D 112.3 . . ?
C19A C18A C17 97.6(6) . . ?
C19A C18A H18C 112.3 . . ?
C19A C18A H18D 112.3 . . ?
H18C C18A H18D 109.9 . . ?
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
Ru1 Ru1 2.2684(2) 3_666 ?
Ru1 O4 2.0736(10) 3_666 ?
Ru1 O1 2.0672(10) . ?
Ru1 O7 2.3103(10) . ?
Ru1 O2 2.0673(11) 3_666 ?
Ru1 O3 2.0561(10) . ?
O4 Ru1 2.0736(10) 3_666 ?
O4 C10 1.2819(17) . ?
O5 H5 0.8200 . ?
O5 C12 1.3624(17) . ?
O1 C1 1.2662(18) . ?
O7 C20 1.4360(19) . ?
O7 C17 1.441(2) . ?
O2 Ru1 2.0673(11) 3_666 ?
O2 C1 1.2584(18) . ?
O3 C10 1.2623(17) . ?
F5 C9 1.336(2) . ?
O6 H6 0.8200 . ?
O6 C13 1.3614(17) . ?
F1 C4 1.339(2) . ?
F2 C4 1.3390(19) . ?
F3 C4 1.323(2) . ?
F4 C9 1.336(2) . ?
F6 C9 1.339(2) . ?
C1 C2 1.506(2) . ?
C12 C11 1.397(2) . ?
C12 C13 1.402(2) . ?
C10 C11 1.4779(19) . ?
C3 C2 1.398(2) . ?
C3 C5 1.387(2) . ?
C3 C4 1.506(3) . ?
C11 C16 1.399(2) . ?
C8 C2 1.401(2) . ?
C8 C7 1.384(2) . ?
C8 C9 1.500(3) . ?
C7 H7 0.9300 . ?
C7 C6 1.381(3) . ?
C14 H14 0.9300 . ?
C14 C13 1.378(2) . ?
C14 C15 1.391(2) . ?
C16 H16 0.9300 . ?
C16 C15 1.379(2) . ?
C6 H6A 0.9300 . ?
C6 C5 1.376(3) . ?
C15 H15 0.9300 . ?
C5 H5A 0.9300 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C20 H20D 0.9700 . ?
C20 C19 1.558(4) . ?
C20 C19A 1.490(6) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C17 H17D 0.9700 . ?
C17 C18 1.518(7) . ?
C17 C18A 1.534(8) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.543(7) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19A H19C 0.9700 . ?
C19A H19D 0.9700 . ?
C19A C18A 1.527(11) . ?
C18A H18C 0.9700 . ?
C18A H18D 0.9700 . ?
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
Ru1 O4 C10 O3 9.46(19) 3_666 . . . ?
Ru1 O4 C10 C11 -167.87(10) 3_666 . . . ?
Ru1 O1 C1 O2 0.71(19) . . . . ?
Ru1 O1 C1 C2 -179.08(9) . . . . ?
Ru1 O7 C20 C19 172.9(2) . . . . ?
Ru1 O7 C20 C19A 136.4(5) . . . . ?
Ru1 O7 C17 C18 -149.7(3) . . . . ?
Ru1 O7 C17 C18A -170.3(5) . . . . ?
Ru1 O2 C1 O1 -0.80(19) 3_666 . . . ?
Ru1 O2 C1 C2 178.98(10) 3_666 . . . ?
Ru1 O3 C10 O4 -8.62(19) . . . . ?
Ru1 O3 C10 C11 168.68(10) . . . . ?
O4 C10 C11 C12 -5.6(2) . . . . ?
O4 C10 C11 C16 166.79(15) . . . . ?
O5 C12 C11 C10 -6.7(2) . . . . ?
O5 C12 C11 C16 -179.09(14) . . . . ?
O5 C12 C13 O6 1.4(2) . . . . ?
O5 C12 C13 C14 177.98(14) . . . . ?
O1 C1 C2 C3 72.90(18) . . . . ?
O1 C1 C2 C8 -105.99(17) . . . . ?
O7 C20 C19 C18 -46.7(5) . . . . ?
O7 C20 C19A C18A 32.6(10) . . . . ?
O7 C17 C18 C19 -21.2(6) . . . . ?
O7 C17 C18A C19A 47.9(10) . . . . ?
O2 C1 C2 C3 -106.90(17) . . . . ?
O2 C1 C2 C8 74.20(19) . . . . ?
O3 C10 C11 C12 176.94(14) . . . . ?
O3 C10 C11 C16 -10.7(2) . . . . ?
C12 C11 C16 C15 1.0(3) . . . . ?
C10 C11 C16 C15 -171.51(16) . . . . ?
C11 C12 C13 O6 -177.09(14) . . . . ?
C11 C12 C13 C14 -0.5(2) . . . . ?
C11 C16 C15 C14 -0.1(3) . . . . ?
C8 C7 C6 C5 1.4(3) . . . . ?
C2 C3 C5 C6 -0.4(3) . . . . ?
C2 C3 C4 F1 35.5(2) . . . . ?
C2 C3 C4 F2 153.93(15) . . . . ?
C2 C3 C4 F3 -85.2(2) . . . . ?
C2 C8 C7 C6 0.0(3) . . . . ?
C2 C8 C9 F5 42.6(2) . . . . ?
C2 C8 C9 F4 -77.8(2) . . . . ?
C2 C8 C9 F6 162.50(16) . . . . ?
C7 C8 C2 C1 177.34(15) . . . . ?
C7 C8 C2 C3 -1.6(2) . . . . ?
C7 C8 C9 F5 -138.60(17) . . . . ?
C7 C8 C9 F4 101.04(19) . . . . ?
C7 C8 C9 F6 -18.7(3) . . . . ?
C7 C6 C5 C3 -1.2(3) . . . . ?
C13 C12 C11 C10 171.62(14) . . . . ?
C13 C12 C11 C16 -0.7(2) . . . . ?
C13 C14 C15 C16 -1.2(3) . . . . ?
C15 C14 C13 O6 178.18(15) . . . . ?
C15 C14 C13 C12 1.5(3) . . . . ?
C5 C3 C2 C1 -177.18(15) . . . . ?
C5 C3 C2 C8 1.7(2) . . . . ?
C5 C3 C4 F1 -143.59(16) . . . . ?
C5 C3 C4 F2 -25.2(2) . . . . ?
C5 C3 C4 F3 95.68(19) . . . . ?
C4 C3 C2 C1 3.7(2) . . . . ?
C4 C3 C2 C8 -177.38(14) . . . . ?
C4 C3 C5 C6 178.78(17) . . . . ?
C9 C8 C2 C1 -3.9(2) . . . . ?
C9 C8 C2 C3 177.18(16) . . . . ?
C9 C8 C7 C6 -178.76(18) . . . . ?
C20 O7 C17 C18 -8.5(4) . . . . ?
C20 O7 C17 C18A -29.1(6) . . . . ?
C20 C19A C18A C17 -48.1(11) . . . . ?
C17 O7 C20 C19 34.3(3) . . . . ?
C17 O7 C20 C19A -2.2(5) . . . . ?
C17 C18 C19 C20 40.2(6) . . . . ?
