#------------------------------------------------------------------------------
#$Date: 2025-01-29 01:59:31 +0200 (Wed, 29 Jan 2025) $
#$Revision: 297509 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/79/7717928.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_7717928
loop_
_publ_author_name
'Kosaka, Wataru'
'Watanabe, Yudai'
'Kitayama, Taku'
'Itoh, Chisa'
'Miyasaka, Hitoshi'
_publ_section_title
;
 Introduction of substituents for tuning the redox properties of
 benzoate-bridged paddlewheel diruthenium(II,II) complexes: what does the
 OH group bring?
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1838
_journal_page_last               1849
_journal_paper_doi               10.1039/d4dt03020f
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C42 H36 F12 O14 Ru2'
_chemical_formula_sum            'C42 H36 F12 O14 Ru2'
_chemical_formula_weight         1194.85
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-01-29
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-10-28 deposited with the CCDC.	2024-12-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 126.003(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.8874(17)
_cell_length_b                   9.9299(4)
_cell_length_c                   23.6731(19)
_cell_measurement_reflns_used    9025
_cell_measurement_temperature    102
_cell_measurement_theta_max      29.2710
_cell_measurement_theta_min      2.1050
_cell_volume                     4542.7(8)
_computing_cell_refinement       'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      102
_diffrn_detector                 'Rigaku HyPix-6000 area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.844
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -53.00  93.00   0.50    3.81    --   16.03  -2.00 -96.00  292
  2  ω     65.00  90.00   0.50    3.81    --   16.03 179.00-150.00   50
  3  ω     -6.00  64.00   0.50    3.81    --   16.03  57.00 -60.00  140
  4  ω     15.00  65.00   0.50    3.81    --   16.03 -99.00-120.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-Custom'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0142641000
_diffrn_orient_matrix_UB_12      0.0022371000
_diffrn_orient_matrix_UB_13      0.0191388000
_diffrn_orient_matrix_UB_21      -0.0338403000
_diffrn_orient_matrix_UB_22      -0.0005905000
_diffrn_orient_matrix_UB_23      -0.0316929000
_diffrn_orient_matrix_UB_31      -0.0001774000
_diffrn_orient_matrix_UB_32      -0.0713585000
_diffrn_orient_matrix_UB_33      0.0008310000
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0713
_diffrn_reflns_av_unetI/netI     0.0843
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.844
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            13914
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.844
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.618
_diffrn_reflns_theta_min         1.922
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              micromax007
_exptl_absorpt_coefficient_mu    0.780
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.89a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark orange'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_description       block
_exptl_crystal_F_000             2384
_exptl_crystal_size_max          0.314
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.086
_refine_diff_density_max         1.542
_refine_diff_density_min         -1.675
_refine_diff_density_rms         0.147
_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     318
_refine_ls_number_reflns         5390
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0560
_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)+(0.0672P)²+13.0726P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1363
_refine_ls_wR_factor_ref         0.1457
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4258
_reflns_number_total             5390
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03020f2.cif
_cod_data_source_block           tk249_hete-ru2(2-oh-4-ome)_auto
_cod_original_cell_volume        4542.7(7)
_cod_database_code               7717928
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Ru C H O F'
_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.
;
_shelx_estimated_absorpt_t_max   0.936
_shelx_estimated_absorpt_t_min   0.792
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5A), C6(H6), C7(H7), C13(H13), C16(H16), C17(H17)
2.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C)
2.d Idealised tetrahedral OH refined as rotating group:
 O5(H5)
;
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 2.177
_oxdiff_exptl_absorpt_empirical_full_min 0.185
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.29941(2) 0.69083(2) 0.52135(2) 0.01691(12) Uani 1 1 d . . . . .
F1 F 0.42511(17) 1.1808(3) 0.70989(17) 0.0466(8) Uani 1 1 d . . . . .
F2 F 0.33896(15) 1.0827(3) 0.61811(15) 0.0460(8) Uani 1 1 d . . . . .
F3 F 0.43952(16) 0.9904(3) 0.67770(17) 0.0488(8) Uani 1 1 d . . . . .
F4 F 0.27212(17) 0.6372(3) 0.76889(16) 0.0528(9) Uani 1 1 d . . . . .
F5 F 0.2694(2) 0.6221(3) 0.6778(2) 0.0639(11) Uani 1 1 d . . . . .
F6 F 0.19824(15) 0.7505(3) 0.6778(2) 0.0698(13) Uani 1 1 d . . . . .
O1 O 0.33889(13) 0.7564(2) 0.62147(14) 0.0206(6) Uani 1 1 d . . . . .
O2 O 0.23998(13) 0.8693(2) 0.57989(14) 0.0212(6) Uani 1 1 d . . . . .
O3 O 0.34142(13) 0.8580(2) 0.50823(15) 0.0202(6) Uani 1 1 d . . . . .
O4 O 0.24410(13) 0.9754(2) 0.46605(15) 0.0219(6) Uani 1 1 d . . . . .
O5 O 0.44629(18) 0.9675(3) 0.5225(2) 0.0482(11) Uani 1 1 d . . . . .
H5 H 0.421696 0.902681 0.518659 0.072 Uiso 1 1 calc R U . . .
O6 O 0.43531(14) 1.4153(3) 0.46127(17) 0.0287(7) Uani 1 1 d . . . . .
O7 O 0.40552(13) 0.5787(2) 0.57649(15) 0.0210(6) Uani 1 1 d . . . . .
C1 C 0.3004(2) 0.8314(4) 0.6281(2) 0.0220(9) Uani 1 1 d . . . . .
C2 C 0.33135(19) 0.8825(4) 0.7012(2) 0.0236(9) Uani 1 1 d . . . . .
C3 C 0.3776(2) 0.9904(4) 0.7282(2) 0.0271(10) Uani 1 1 d . . . . .
C4 C 0.3954(2) 1.0603(4) 0.6837(3) 0.0352(11) Uani 1 1 d . . . . .
C5 C 0.4085(2) 1.0358(5) 0.7966(3) 0.0338(11) Uani 1 1 d . . . . .
H5A H 0.440840 1.107760 0.814861 0.041 Uiso 1 1 calc R U . . .
C6 C 0.3917(2) 0.9758(5) 0.8372(3) 0.0353(11) Uani 1 1 d . . . . .
H6 H 0.412663 1.006603 0.883600 0.042 Uiso 1 1 calc R U . . .
C7 C 0.3444(2) 0.8709(4) 0.8111(2) 0.0322(11) Uani 1 1 d . . . . .
H7 H 0.332240 0.831254 0.838972 0.039 Uiso 1 1 calc R U . . .
C8 C 0.3147(2) 0.8237(4) 0.7431(2) 0.0270(10) Uani 1 1 d . . . . .
C9 C 0.2638(2) 0.7093(4) 0.7171(3) 0.0325(11) Uani 1 1 d . . . . .
C10 C 0.30552(18) 0.9666(3) 0.4840(2) 0.0188(8) Uani 1 1 d . . . . .
C11 C 0.33925(19) 1.0853(3) 0.4782(2) 0.0196(8) Uani 1 1 d . . . . .
C12 C 0.4080(2) 1.0813(4) 0.4993(2) 0.0241(9) Uani 1 1 d . . . . .
C13 C 0.4383(2) 1.1938(4) 0.4939(3) 0.0271(10) Uani 1 1 d . . . . .
H13 H 0.485004 1.190178 0.509259 0.032 Uiso 1 1 calc R U . . .
C14 C 0.4008(2) 1.3129(3) 0.4662(2) 0.0229(9) Uani 1 1 d . . . . .
C15 C 0.3975(2) 1.5365(4) 0.4268(2) 0.0271(10) Uani 1 1 d . . . . .
H15A H 0.382769 1.578342 0.453625 0.041 Uiso 1 1 calc R U . . .
H15B H 0.356691 1.514706 0.379811 0.041 Uiso 1 1 calc R U . . .
H15C H 0.427189 1.599141 0.423590 0.041 Uiso 1 1 calc R U . . .
C16 C 0.3323(2) 1.3207(3) 0.4449(2) 0.0227(9) Uani 1 1 d . . . . .
H16 H 0.306775 1.402053 0.426256 0.027 Uiso 1 1 calc R U . . .
C17 C 0.3023(2) 1.2072(3) 0.4516(2) 0.0224(9) Uani 1 1 d . . . . .
H17 H 0.256204 1.212066 0.437949 0.027 Uiso 1 1 calc R U . . .
C18 C 0.4176(2) 0.4643(4) 0.6203(2) 0.0246(9) Uani 1 1 d . . . . .
H18A H 0.389421 0.386005 0.591705 0.030 Uiso 1 1 calc R U . . .
H18B H 0.406448 0.486651 0.653368 0.030 Uiso 1 1 calc R U . . .
C19 C 0.4939(2) 0.4354(4) 0.6587(3) 0.0340(11) Uani 1 1 d . . . . .
H19A H 0.503060 0.383867 0.629080 0.041 Uiso 1 1 calc R U . . .
H19B H 0.512267 0.384605 0.702283 0.041 Uiso 1 1 calc R U . . .
C20 C 0.5253(2) 0.5765(5) 0.6742(3) 0.0380(12) Uani 1 1 d . . . . .
H20A H 0.534638 0.612664 0.717941 0.046 Uiso 1 1 calc R U . . .
H20B H 0.568918 0.576217 0.678075 0.046 Uiso 1 1 calc R U . . .
C21 C 0.4695(2) 0.6582(4) 0.6111(2) 0.0291(10) Uani 1 1 d . . . . .
H21A H 0.463161 0.746393 0.626226 0.035 Uiso 1 1 calc R U . . .
H21B H 0.482412 0.674088 0.578927 0.035 Uiso 1 1 calc R U . . .
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 174.12(8) 7_566 . ?
O1 Ru1 Ru1 90.10(7) . 7_566 ?
O1 Ru1 O2 178.32(10) . 7_566 ?
O1 Ru1 O7 84.04(10) . . ?
O2 Ru1 Ru1 89.30(7) 7_566 7_566 ?
O2 Ru1 O7 96.55(10) 7_566 . ?
O3 Ru1 Ru1 89.25(7) . 7_566 ?
O3 Ru1 O1 89.12(11) . . ?
O3 Ru1 O2 89.31(11) . 7_566 ?
O3 Ru1 O4 179.14(10) . 7_566 ?
O3 Ru1 O7 90.21(9) . . ?
O4 Ru1 Ru1 89.90(7) 7_566 7_566 ?
O4 Ru1 O1 90.87(11) 7_566 . ?
O4 Ru1 O2 90.69(11) 7_566 7_566 ?
O4 Ru1 O7 90.64(9) 7_566 . ?
C1 O1 Ru1 116.9(2) . . ?
C1 O2 Ru1 117.3(3) . 7_566 ?
C10 O3 Ru1 119.2(2) . . ?
C10 O4 Ru1 118.6(2) . 7_566 ?
C12 O5 H5 109.5 . . ?
C14 O6 C15 117.7(3) . . ?
C18 O7 Ru1 117.9(2) . . ?
C18 O7 C21 108.5(3) . . ?
C21 O7 Ru1 119.0(2) . . ?
O1 C1 C2 116.0(3) . . ?
O2 C1 O1 126.3(4) . . ?
O2 C1 C2 117.7(4) . . ?
C3 C2 C1 120.2(4) . . ?
C8 C2 C1 121.4(4) . . ?
C8 C2 C3 118.4(4) . . ?
C2 C3 C4 120.2(4) . . ?
C2 C3 C5 120.8(5) . . ?
C5 C3 C4 118.9(4) . . ?
F1 C4 F2 106.5(4) . . ?
F1 C4 C3 112.0(4) . . ?
F2 C4 C3 112.2(4) . . ?
F3 C4 F1 106.0(4) . . ?
F3 C4 F2 106.3(4) . . ?
F3 C4 C3 113.3(4) . . ?
C3 C5 H5A 120.1 . . ?
C6 C5 C3 119.8(4) . . ?
C6 C5 H5A 120.1 . . ?
C5 C6 H6 119.7 . . ?
C5 C6 C7 120.6(5) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 120.2 . . ?
C6 C7 C8 119.6(5) . . ?
C8 C7 H7 120.2 . . ?
C2 C8 C7 120.8(4) . . ?
C2 C8 C9 121.6(4) . . ?
C7 C8 C9 117.6(4) . . ?
F4 C9 F5 105.8(4) . . ?
F4 C9 F6 106.7(4) . . ?
F4 C9 C8 112.4(4) . . ?
F5 C9 C8 112.7(5) . . ?
F6 C9 F5 105.7(4) . . ?
F6 C9 C8 112.9(4) . . ?
O3 C10 C11 117.0(3) . . ?
O4 C10 O3 123.0(3) . . ?
O4 C10 C11 120.0(3) . . ?
C12 C11 C10 122.0(3) . . ?
C12 C11 C17 118.4(3) . . ?
C17 C11 C10 119.6(3) . . ?
O5 C12 C11 122.6(4) . . ?
O5 C12 C13 116.7(4) . . ?
C13 C12 C11 120.7(3) . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.3(4) . . ?
C14 C13 H13 119.8 . . ?
O6 C14 C13 114.9(4) . . ?
O6 C14 C16 124.5(3) . . ?
C13 C14 C16 120.5(4) . . ?
O6 C15 H15A 109.5 . . ?
O6 C15 H15B 109.5 . . ?
O6 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16 120.6 . . ?
C17 C16 C14 118.9(3) . . ?
C17 C16 H16 120.6 . . ?
C11 C17 H17 119.4 . . ?
C16 C17 C11 121.2(4) . . ?
C16 C17 H17 119.4 . . ?
O7 C18 H18A 110.9 . . ?
O7 C18 H18B 110.9 . . ?
O7 C18 C19 104.0(3) . . ?
H18A C18 H18B 109.0 . . ?
C19 C18 H18A 110.9 . . ?
C19 C18 H18B 110.9 . . ?
C18 C19 H19A 111.2 . . ?
C18 C19 H19B 111.2 . . ?
C18 C19 C20 102.6(3) . . ?
H19A C19 H19B 109.2 . . ?
C20 C19 H19A 111.2 . . ?
C20 C19 H19B 111.2 . . ?
C19 C20 H20A 111.1 . . ?
C19 C20 H20B 111.1 . . ?
H20A C20 H20B 109.1 . . ?
C21 C20 C19 103.2(3) . . ?
C21 C20 H20A 111.1 . . ?
C21 C20 H20B 111.1 . . ?
O7 C21 C20 106.6(3) . . ?
O7 C21 H21A 110.4 . . ?
O7 C21 H21B 110.4 . . ?
C20 C21 H21A 110.4 . . ?
C20 C21 H21B 110.4 . . ?
H21A C21 H21B 108.6 . . ?
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 2.2735(6) 7_566 ?
Ru1 O1 2.074(3) . ?
Ru1 O2 2.082(3) 7_566 ?
Ru1 O3 2.056(3) . ?
Ru1 O4 2.063(3) 7_566 ?
Ru1 O7 2.341(2) . ?
F1 C4 1.343(5) . ?
F2 C4 1.347(6) . ?
F3 C4 1.338(6) . ?
F4 C9 1.330(6) . ?
F5 C9 1.334(6) . ?
F6 C9 1.331(6) . ?
O1 C1 1.263(5) . ?
O2 C1 1.262(5) . ?
O3 C10 1.284(4) . ?
O4 C10 1.268(5) . ?
O5 H5 0.8400 . ?
O5 C12 1.351(5) . ?
O6 C14 1.357(5) . ?
O6 C15 1.437(4) . ?
O7 C18 1.447(4) . ?
O7 C21 1.469(5) . ?
C1 C2 1.514(6) . ?
C2 C3 1.395(5) . ?
C2 C8 1.394(7) . ?
C3 C4 1.516(7) . ?
C3 C5 1.403(7) . ?
C5 H5A 0.9500 . ?
C5 C6 1.376(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.386(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.404(7) . ?
C8 C9 1.507(6) . ?
C10 C11 1.479(5) . ?
C11 C12 1.408(5) . ?
C11 C17 1.410(5) . ?
C12 C13 1.377(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.393(5) . ?
C14 C16 1.403(6) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16 0.9500 . ?
C16 C17 1.393(5) . ?
C17 H17 0.9500 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.511(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.529(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.525(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
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 O1 C1 O2 0.8(5) . . . . ?
Ru1 O1 C1 C2 -177.7(3) . . . . ?
Ru1 O2 C1 O1 -2.6(5) 7_566 . . . ?
Ru1 O2 C1 C2 175.9(3) 7_566 . . . ?
Ru1 O3 C10 O4 -1.7(5) . . . . ?
Ru1 O3 C10 C11 177.7(3) . . . . ?
Ru1 O4 C10 O3 1.7(5) 7_566 . . . ?
Ru1 O4 C10 C11 -177.7(3) 7_566 . . . ?
Ru1 O7 C18 C19 -168.5(3) . . . . ?
Ru1 O7 C21 C20 146.4(3) . . . . ?
O1 C1 C2 C3 79.0(5) . . . . ?
O1 C1 C2 C8 -101.0(5) . . . . ?
O2 C1 C2 C3 -99.7(5) . . . . ?
O2 C1 C2 C8 80.4(5) . . . . ?
O3 C10 C11 C12 -1.1(6) . . . . ?
O3 C10 C11 C17 179.6(4) . . . . ?
O4 C10 C11 C12 178.3(4) . . . . ?
O4 C10 C11 C17 -1.0(6) . . . . ?
O5 C12 C13 C14 175.8(4) . . . . ?
O6 C14 C16 C17 178.7(4) . . . . ?
O7 C18 C19 C20 38.9(5) . . . . ?
C1 C2 C3 C4 2.1(6) . . . . ?
C1 C2 C3 C5 -177.8(4) . . . . ?
C1 C2 C8 C7 179.2(4) . . . . ?
C1 C2 C8 C9 -1.7(6) . . . . ?
C2 C3 C4 F1 163.6(4) . . . . ?
C2 C3 C4 F2 43.9(6) . . . . ?
C2 C3 C4 F3 -76.5(5) . . . . ?
C2 C3 C5 C6 -1.7(7) . . . . ?
C2 C8 C9 F4 158.0(4) . . . . ?
C2 C8 C9 F5 38.6(6) . . . . ?
C2 C8 C9 F6 -81.2(6) . . . . ?
C3 C2 C8 C7 -0.7(6) . . . . ?
C3 C2 C8 C9 178.3(4) . . . . ?
C3 C5 C6 C7 -0.1(7) . . . . ?
C4 C3 C5 C6 178.4(4) . . . . ?
C5 C3 C4 F1 -16.5(6) . . . . ?
C5 C3 C4 F2 -136.2(4) . . . . ?
C5 C3 C4 F3 103.4(5) . . . . ?
C5 C6 C7 C8 1.4(7) . . . . ?
C6 C7 C8 C2 -1.0(6) . . . . ?
C6 C7 C8 C9 179.9(4) . . . . ?
C7 C8 C9 F4 -22.9(6) . . . . ?
C7 C8 C9 F5 -142.3(4) . . . . ?
C7 C8 C9 F6 97.9(5) . . . . ?
C8 C2 C3 C4 -178.0(4) . . . . ?
C8 C2 C3 C5 2.1(6) . . . . ?
C10 C11 C12 O5 3.7(7) . . . . ?
C10 C11 C12 C13 -179.3(4) . . . . ?
C10 C11 C17 C16 -179.6(4) . . . . ?
C11 C12 C13 C14 -1.3(7) . . . . ?
C12 C11 C17 C16 1.1(7) . . . . ?
C12 C13 C14 O6 -177.7(4) . . . . ?
C12 C13 C14 C16 1.5(7) . . . . ?
C13 C14 C16 C17 -0.4(7) . . . . ?
C14 C16 C17 C11 -1.0(7) . . . . ?
C15 O6 C14 C13 174.0(4) . . . . ?
C15 O6 C14 C16 -5.2(6) . . . . ?
C17 C11 C12 O5 -177.0(4) . . . . ?
C17 C11 C12 C13 0.0(7) . . . . ?
C18 O7 C21 C20 7.9(5) . . . . ?
C18 C19 C20 C21 -33.5(5) . . . . ?
C19 C20 C21 O7 16.5(5) . . . . ?
C21 O7 C18 C19 -29.4(4) . . . . ?
