#------------------------------------------------------------------------------
#$Date: 2022-02-04 21:32:48 +0200 (Fri, 04 Feb 2022) $
#$Revision: 272655 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/89/7708939.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_7708939
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         '2(C20 H16 F6 O7 Ru), 2(C4 H8 O)'
_chemical_formula_sum            'C48 H48 F12 O16 Ru2'
_chemical_formula_weight         1311.00
_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
_audit_creation_date             2020-10-28
_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                99.3040(10)
_cell_angle_beta                 99.0110(10)
_cell_angle_gamma                96.6480(10)
_cell_formula_units_Z            2
_cell_length_a                   9.2767(2)
_cell_length_b                   11.2427(2)
_cell_length_c                   25.2696(4)
_cell_measurement_reflns_used    18421
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.5480
_cell_measurement_theta_min      1.8460
_cell_volume                     2541.67(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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 28.626
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.957
_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    5.00    --  -20.00  45.00   0.00  360
  2  ω   -110.00  70.00   0.50    5.00    --  -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      -0.0254608000
_diffrn_orient_matrix_UB_12      -0.0085099000
_diffrn_orient_matrix_UB_13      -0.0285088000
_diffrn_orient_matrix_UB_21      0.0258544000
_diffrn_orient_matrix_UB_22      -0.0572210000
_diffrn_orient_matrix_UB_23      -0.0034303000
_diffrn_orient_matrix_UB_31      -0.0693163000
_diffrn_orient_matrix_UB_32      -0.0287745000
_diffrn_orient_matrix_UB_33      0.0033551000
_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  0.0161
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            20134
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.544
_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    0.708
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87367
_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    1.713
_exptl_crystal_description       block
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.219
_exptl_crystal_size_min          0.095
_refine_diff_density_max         2.553
_refine_diff_density_min         -3.593
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     707
_refine_ls_number_reflns         11151
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0557
_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)+(0.0366P)²+14.4974P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1248
_refine_ls_wR_factor_ref         0.1267
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10447
_reflns_number_total             11151
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03791a2.cif
_cod_data_source_block           ru_25-oh2_hetero
_cod_depositor_comments
'Adding full bibliography for 7708935--7708941.cif.'
_cod_database_code               7708939
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.936
_shelx_estimated_absorpt_t_min   0.805
_reflns_odcompleteness_completeness 83.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.38
_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. Restrained distances
 O14_1-C39_1
 2.35 with sigma of 0.02
3. Rigid bond restraints
 O14_1, C37_1, C38_1, C39_1, C40_1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 1A
5. Rigid body (RIGU) restrains
 O14_1, C37_1, C38_1, C39_1, C40_1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C41(H41A,
 H41B), C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B),
 C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B), C37(H37A,H37B), C38(H38A,H38B),
  C39(H39A,H39B), C40(H40A,H40B)
6.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C13(H13), C14(H14), C16(H16), C25(H25), C26(H26),
 C27(H27), C33(H33), C34(H34), C36(H36)
6.c Idealised tetrahedral OH refined as rotating group:
 O5(H5A), O6(H6A), O12(H12), O13(H13A)
;
_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 1.626
_oxdiff_exptl_absorpt_empirical_full_min 0.659
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 0.6022(4) 0.7936(3) 0.51023(14) 0.0179(6) Uani 1 1 d . . . . .
C2 C 0.6570(4) 0.6748(3) 0.51731(14) 0.0184(7) Uani 1 1 d . . . . .
C3 C 0.7370(4) 0.6183(3) 0.48048(15) 0.0209(7) Uani 1 1 d . . . . .
C4 C 0.7676(4) 0.6729(4) 0.43189(16) 0.0262(8) Uani 1 1 d . . . . .
C5 C 0.7873(4) 0.5088(3) 0.48724(16) 0.0243(7) Uani 1 1 d . . . . .
H5 H 0.840673 0.472080 0.462572 0.029 Uiso 1 1 calc R U . . .
C6 C 0.7581(4) 0.4545(3) 0.53061(17) 0.0265(8) Uani 1 1 d . . . . .
H6 H 0.791530 0.381195 0.534943 0.032 Uiso 1 1 calc R U . . .
C7 C 0.6792(4) 0.5092(3) 0.56748(16) 0.0240(7) Uani 1 1 d . . . . .
H7 H 0.659540 0.472486 0.596542 0.029 Uiso 1 1 calc R U . . .
C8 C 0.6294(4) 0.6189(3) 0.56115(15) 0.0199(7) Uani 1 1 d . . . . .
C9 C 0.5496(4) 0.6777(3) 0.60364(15) 0.0231(7) Uani 1 1 d . . . . .
C10 C 0.3240(4) 0.9513(3) 0.56968(14) 0.0173(6) Uani 1 1 d . . . . .
C11 C 0.2264(4) 0.9112(3) 0.60639(15) 0.0197(7) Uani 1 1 d . . . . .
C12 C 0.0935(4) 0.8321(4) 0.58572(16) 0.0260(8) Uani 1 1 d . . . . .
C13 C 0.0047(5) 0.7973(4) 0.62211(18) 0.0324(9) Uani 1 1 d . . . . .
H13 H -0.084306 0.746385 0.608799 0.039 Uiso 1 1 calc R U . . .
C14 C 0.0475(5) 0.8376(4) 0.67732(18) 0.0304(9) Uani 1 1 d . . . . .
H14 H -0.013696 0.814488 0.700851 0.037 Uiso 1 1 calc R U . . .
C15 C 0.1810(5) 0.9124(4) 0.69843(16) 0.0274(8) Uani 1 1 d . . . . .
C16 C 0.2694(4) 0.9493(3) 0.66279(16) 0.0239(7) Uani 1 1 d . . . . .
H16 H 0.358330 1.000095 0.676591 0.029 Uiso 1 1 calc R U . . .
C17 C 0.1009(4) 0.8994(4) 0.37981(16) 0.0256(8) Uani 1 1 d . . . . .
H17A H 0.098917 0.975828 0.403622 0.031 Uiso 1 1 calc R U . . .
H17B H 0.004129 0.850867 0.372899 0.031 Uiso 1 1 calc R U . . .
C18 C 0.1487(5) 0.9209(4) 0.32707(17) 0.0304(8) Uani 1 1 d . . . . .
H18A H 0.221833 0.993026 0.333219 0.037 Uiso 1 1 calc R U . . .
H18B H 0.065212 0.929892 0.300410 0.037 Uiso 1 1 calc R U . . .
C19 C 0.2143(7) 0.8062(5) 0.3084(2) 0.0465(13) Uani 1 1 d . . . . .
H19A H 0.146302 0.751966 0.278935 0.056 Uiso 1 1 calc R U . . .
H19B H 0.306285 0.826820 0.295978 0.056 Uiso 1 1 calc R U . . .
C20 C 0.2404(5) 0.7472(3) 0.35853(16) 0.0273(8) Uani 1 1 d . . . . .
H20A H 0.173545 0.671695 0.353548 0.033 Uiso 1 1 calc R U . . .
H20B H 0.340968 0.729841 0.365361 0.033 Uiso 1 1 calc R U . . .
F1 F 0.7961(3) 0.7947(2) 0.44264(10) 0.0283(5) Uani 1 1 d . . . . .
F2 F 0.6535(3) 0.6441(2) 0.39018(10) 0.0361(6) Uani 1 1 d . . . . .
F3 F 0.8841(3) 0.6333(2) 0.41305(11) 0.0402(6) Uani 1 1 d . . . . .
F4 F 0.4391(3) 0.7325(2) 0.58212(10) 0.0279(5) Uani 1 1 d . . . . .
F5 F 0.6396(3) 0.7629(2) 0.64134(10) 0.0344(5) Uani 1 1 d . . . . .
F6 F 0.4890(3) 0.5973(2) 0.63014(10) 0.0322(5) Uani 1 1 d . . . . .
O1 O 0.4955(3) 0.7890(2) 0.47178(10) 0.0183(5) Uani 1 1 d . . . . .
O2 O 0.6657(3) 0.8877(2) 0.54363(10) 0.0177(5) Uani 1 1 d . . . . .
O3 O 0.2777(3) 0.9165(2) 0.51862(10) 0.0186(5) Uani 1 1 d . . . . .
O4 O 0.4479(3) 1.0156(2) 0.58995(10) 0.0185(5) Uani 1 1 d . . . . .
O5 O 0.0446(3) 0.7872(3) 0.53192(13) 0.0403(8) Uani 1 1 d . . . . .
H5A H 0.104344 0.813027 0.514249 0.060 Uiso 1 1 calc R U . . .
O6 O 0.2171(4) 0.9478(3) 0.75369(12) 0.0376(7) Uani 1 1 d . . . . .
H6A H 0.306976 0.964372 0.762641 0.056 Uiso 1 1 calc R U . . .
O7 O 0.2134(3) 0.8341(2) 0.40320(10) 0.0232(5) Uani 1 1 d . . . . .
Ru1 Ru 0.41344(3) 0.94980(2) 0.46420(2) 0.01443(8) Uani 1 1 d . . . . .
C21 C 0.0690(6) 0.2802(5) -0.02950(18) 0.0435(13) Uani 1 1 d . . . . .
C22 C 0.1082(7) 0.1560(5) -0.04929(19) 0.0481(13) Uani 1 1 d . . . . .
C23 C 0.1782(10) 0.0902(6) -0.0137(2) 0.077(2) Uani 1 1 d . . . . .
C24 C 0.2085(15) 0.1390(9) 0.0461(3) 0.111(4) Uani 1 1 d . . . . .
C25 C 0.2169(14) -0.0217(7) -0.0332(3) 0.106(4) Uani 1 1 d . . . . .
H25 H 0.260857 -0.066166 -0.008772 0.127 Uiso 1 1 calc R U . . .
C26 C 0.1911(12) -0.0684(6) -0.0883(3) 0.089(3) Uani 1 1 d . . . . .
H26 H 0.220761 -0.142305 -0.101071 0.107 Uiso 1 1 calc R U . . .
C27 C 0.1216(8) -0.0049(5) -0.1240(2) 0.0547(15) Uani 1 1 d . . . . .
H27 H 0.103967 -0.035947 -0.161173 0.066 Uiso 1 1 calc R U . . .
C28 C 0.0774(6) 0.1048(4) -0.10514(18) 0.0415(11) Uani 1 1 d . . . . .
C29 C -0.0025(6) 0.1701(5) -0.14519(18) 0.0405(11) Uani 1 1 d . . . . .
C30 C 0.0194(5) 0.4667(4) 0.10279(18) 0.0361(10) Uani 1 1 d . . . . .
C31 C 0.0306(5) 0.4481(4) 0.15983(17) 0.0299(9) Uani 1 1 d . . . . .
C32 C -0.0889(5) 0.3909(4) 0.17810(18) 0.0303(9) Uani 1 1 d . . . . .
C33 C -0.0718(5) 0.3733(4) 0.2318(2) 0.0396(11) Uani 1 1 d . . . . .
H33 H -0.149676 0.332308 0.243885 0.048 Uiso 1 1 calc R U . . .
C34 C 0.0598(5) 0.4159(4) 0.2675(2) 0.0373(10) Uani 1 1 d . . . . .
H34 H 0.068829 0.405362 0.303553 0.045 Uiso 1 1 calc R U . . .
C35 C 0.1787(5) 0.4743(4) 0.24970(19) 0.0324(9) Uani 1 1 d . . . . .
C36 C 0.1638(5) 0.4900(4) 0.19625(18) 0.0330(9) Uani 1 1 d . . . . .
H36 H 0.243115 0.528872 0.184177 0.040 Uiso 1 1 calc R U . . .
F7 F 0.1194(7) 0.2062(5) 0.06581(15) 0.110(2) Uani 1 1 d . . . . .
F8 F 0.3448(7) 0.2118(5) 0.05996(15) 0.111(2) Uani 1 1 d . . . . .
F9 F 0.2249(8) 0.0503(5) 0.07559(16) 0.121(2) Uani 1 1 d . . . . .
F10 F 0.0520(4) 0.2891(3) -0.13702(11) 0.0456(7) Uani 1 1 d . . . . .
F11 F -0.1459(4) 0.1637(3) -0.14304(13) 0.0591(9) Uani 1 1 d . . . . .
F12 F 0.0061(4) 0.1238(3) -0.19663(10) 0.0472(7) Uani 1 1 d . . . . .
O8 O 0.1733(4) 0.3671(3) -0.01383(12) 0.0438(9) Uani 1 1 d . . . . .
O9 O -0.0658(4) 0.2881(3) -0.03107(13) 0.0475(10) Uani 1 1 d . . . . .
O10 O 0.1335(4) 0.5128(3) 0.08788(12) 0.0439(9) Uani 1 1 d . . . . .
O11 O -0.1056(3) 0.4344(3) 0.07096(12) 0.0386(8) Uani 1 1 d . . . . .
O12 O -0.2240(3) 0.3519(3) 0.14587(14) 0.0380(7) Uani 1 1 d . . . . .
H12 H -0.222446 0.368706 0.115560 0.057 Uiso 1 1 calc R U . . .
O13 O 0.3050(4) 0.5136(3) 0.28734(14) 0.0398(7) Uani 1 1 d . . . . .
H13A H 0.369529 0.543309 0.272620 0.060 Uiso 1 1 calc R U . . .
Ru2 Ru 0.12083(4) 0.53971(4) 0.00888(2) 0.04127(13) Uani 1 1 d . . . . .
C41 C 0.6242(5) 0.9499(5) 0.7625(2) 0.0405(11) Uani 1 1 d . . . . .
H41A H 0.682223 1.030282 0.770284 0.049 Uiso 1 1 calc R U . . .
H41B H 0.588062 0.928029 0.723517 0.049 Uiso 1 1 calc R U . . .
C42 C 0.7157(6) 0.8577(6) 0.7817(2) 0.0513(13) Uani 1 1 d . . . . .
H42A H 0.767568 0.823206 0.753795 0.062 Uiso 1 1 calc R U . . .
H42B H 0.786536 0.893359 0.814539 0.062 Uiso 1 1 calc R U . . .
C43 C 0.6010(8) 0.7637(5) 0.7927(3) 0.0639(17) Uani 1 1 d . . . . .
H43A H 0.643026 0.717971 0.819249 0.077 Uiso 1 1 calc R U . . .
H43B H 0.553841 0.707679 0.759574 0.077 Uiso 1 1 calc R U . . .
C44 C 0.4940(7) 0.8418(8) 0.8152(4) 0.085(3) Uani 1 1 d . . . . .
H44A H 0.394225 0.798328 0.805492 0.101 Uiso 1 1 calc R U . . .
H44B H 0.519663 0.863208 0.854557 0.101 Uiso 1 1 calc R U . . .
O15 O 0.5047(4) 0.9482(3) 0.79157(14) 0.0432(8) Uani 1 1 d . . . . .
C45 C 0.5816(5) 0.7416(4) 0.2670(2) 0.0395(10) Uani 1 1 d . . . . .
H45A H 0.560660 0.762911 0.303520 0.047 Uiso 1 1 calc R U . . .
H45B H 0.538042 0.795088 0.244603 0.047 Uiso 1 1 calc R U . . .
C46 C 0.7429(6) 0.7527(5) 0.2683(3) 0.0592(16) Uani 1 1 d . . . . .
H46A H 0.772797 0.813146 0.247309 0.071 Uiso 1 1 calc R U . . .
H46B H 0.795049 0.778477 0.305602 0.071 Uiso 1 1 calc R U . . .
C47 C 0.7778(9) 0.6391(6) 0.2463(6) 0.125(5) Uani 1 1 d . . . . .
H47A H 0.861844 0.619307 0.269469 0.150 Uiso 1 1 calc R U . . .
H47B H 0.802003 0.640427 0.210371 0.150 Uiso 1 1 calc R U . . .
C48 C 0.6466(7) 0.5480(6) 0.2426(4) 0.078(2) Uani 1 1 d . . . . .
H48A H 0.631203 0.489152 0.208948 0.094 Uiso 1 1 calc R U . . .
H48B H 0.658409 0.505045 0.273038 0.094 Uiso 1 1 calc R U . . .
O16 O 0.5240(4) 0.6162(3) 0.24421(16) 0.0481(9) Uani 1 1 d . . . . .
O14_1 O 0.3698(5) 0.6191(6) 0.02934(19) 0.0914(18) Uani 1 1 d D U . . .
C37_1 C 0.4902(13) 0.5709(13) 0.0773(4) 0.133(4) Uani 1 1 d . U . . .
H37A_1 H 0.445836 0.510492 0.095549 0.160 Uiso 1 1 calc R U . . .
H37B_1 H 0.579714 0.548950 0.065444 0.160 Uiso 1 1 calc R U . . .
C38_1 C 0.5028(14) 0.7130(16) 0.1086(4) 0.160(5) Uani 1 1 d . U . . .
H38A_1 H 0.437706 0.717069 0.135120 0.192 Uiso 1 1 calc R U . . .
H38B_1 H 0.602960 0.740730 0.127944 0.192 Uiso 1 1 calc R U . . .
C39_1 C 0.4612(14) 0.7982(12) 0.0678(5) 0.151(4) Uani 1 1 d D U . . .
H39A_1 H 0.380238 0.839544 0.077460 0.181 Uiso 1 1 calc R U . . .
H39B_1 H 0.544889 0.859077 0.068439 0.181 Uiso 1 1 calc R U . . .
C40_1 C 0.4199(12) 0.7252(10) 0.0162(5) 0.118(3) Uani 1 1 d . U . . .
H40A_1 H 0.343117 0.755613 -0.006306 0.142 Uiso 1 1 calc R U . . .
H40B_1 H 0.503337 0.718213 -0.002296 0.142 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
O1 C1 C2 116.8(3) . . ?
O2 C1 C2 117.0(3) . . ?
O2 C1 O1 126.2(3) . . ?
C3 C2 C1 120.8(3) . . ?
C3 C2 C8 118.5(3) . . ?
C8 C2 C1 120.7(3) . . ?
C2 C3 C4 120.9(3) . . ?
C5 C3 C2 120.6(3) . . ?
C5 C3 C4 118.5(3) . . ?
F1 C4 C3 113.4(3) . . ?
F1 C4 F2 106.1(3) . . ?
F1 C4 F3 106.6(3) . . ?
F2 C4 C3 112.2(3) . . ?
F3 C4 C3 111.6(3) . . ?
F3 C4 F2 106.6(3) . . ?
C3 C5 H5 119.9 . . ?
C6 C5 C3 120.2(3) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 120.1(3) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 120.1(4) . . ?
C8 C7 H7 120.0 . . ?
C2 C8 C9 121.1(3) . . ?
C7 C8 C2 120.7(3) . . ?
C7 C8 C9 118.2(3) . . ?
F4 C9 C8 112.4(3) . . ?
F5 C9 C8 112.1(3) . . ?
F5 C9 F4 106.7(3) . . ?
F6 C9 C8 112.2(3) . . ?
F6 C9 F4 106.2(3) . . ?
F6 C9 F5 106.8(3) . . ?
O3 C10 C11 116.8(3) . . ?
O4 C10 C11 119.4(3) . . ?
O4 C10 O3 123.8(3) . . ?
C12 C11 C10 121.1(3) . . ?
C16 C11 C10 119.4(3) . . ?
C16 C11 C12 119.4(3) . . ?
C13 C12 C11 118.9(4) . . ?
O5 C12 C11 123.8(3) . . ?
O5 C12 C13 117.3(4) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.8(4) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 H14 119.6 . . ?
C13 C14 C15 120.9(4) . . ?
C15 C14 H14 119.6 . . ?
C16 C15 C14 119.0(4) . . ?
O6 C15 C14 117.7(4) . . ?
O6 C15 C16 123.2(4) . . ?
C11 C16 H16 119.5 . . ?
C15 C16 C11 120.9(4) . . ?
C15 C16 H16 119.5 . . ?
H17A C17 H17B 109.1 . . ?
C18 C17 H17A 111.1 . . ?
C18 C17 H17B 111.1 . . ?
O7 C17 H17A 111.1 . . ?
O7 C17 H17B 111.1 . . ?
O7 C17 C18 103.1(3) . . ?
C17 C18 H18A 111.1 . . ?
C17 C18 H18B 111.1 . . ?
C17 C18 C19 103.4(3) . . ?
H18A C18 H18B 109.0 . . ?
C19 C18 H18A 111.1 . . ?
C19 C18 H18B 111.1 . . ?
C18 C19 H19A 110.8 . . ?
C18 C19 H19B 110.8 . . ?
H19A C19 H19B 108.8 . . ?
C20 C19 C18 104.9(3) . . ?
C20 C19 H19A 110.8 . . ?
C20 C19 H19B 110.8 . . ?
C19 C20 H20A 110.5 . . ?
C19 C20 H20B 110.5 . . ?
H20A C20 H20B 108.7 . . ?
O7 C20 C19 105.9(3) . . ?
O7 C20 H20A 110.5 . . ?
O7 C20 H20B 110.5 . . ?
C1 O1 Ru1 117.0(2) . . ?
C1 O2 Ru1 117.3(2) . 2_676 ?
C10 O3 Ru1 120.1(2) . . ?
C10 O4 Ru1 116.5(2) . 2_676 ?
C12 O5 H5A 109.5 . . ?
C15 O6 H6A 109.5 . . ?
C17 O7 Ru1 117.0(2) . . ?
C20 O7 C17 105.9(3) . . ?
C20 O7 Ru1 119.0(2) . . ?
O1 Ru1 O2 179.09(10) . 2_676 ?
O1 Ru1 O4 90.51(10) . 2_676 ?
O1 Ru1 O7 87.64(9) . . ?
O1 Ru1 Ru1 90.06(7) . 2_676 ?
O2 Ru1 O7 92.93(9) 2_676 . ?
O2 Ru1 Ru1 89.51(7) 2_676 2_676 ?
O3 Ru1 O1 89.49(10) . . ?
O3 Ru1 O2 91.29(10) . 2_676 ?
O3 Ru1 O4 179.36(10) . 2_676 ?
O3 Ru1 O7 81.25(10) . . ?
O3 Ru1 Ru1 88.20(7) . 2_676 ?
O4 Ru1 O2 88.70(10) 2_676 2_676 ?
O4 Ru1 O7 99.39(10) 2_676 . ?
O4 Ru1 Ru1 91.16(7) 2_676 2_676 ?
Ru1 Ru1 O7 169.22(7) 2_676 . ?
O8 C21 C22 117.4(5) . . ?
O8 C21 O9 125.7(5) . . ?
O9 C21 C22 116.9(4) . . ?
C23 C22 C21 121.7(5) . . ?
C23 C22 C28 117.8(5) . . ?
C28 C22 C21 120.5(5) . . ?
C22 C23 C24 119.7(7) . . ?
C25 C23 C22 120.4(6) . . ?
C25 C23 C24 119.9(8) . . ?
F7 C24 C23 118.3(9) . . ?
F7 C24 F8 104.5(7) . . ?
F7 C24 F9 108.2(7) . . ?
F8 C24 C23 109.3(8) . . ?
F9 C24 C23 112.0(8) . . ?
F9 C24 F8 103.2(9) . . ?
C23 C25 H25 119.5 . . ?
C26 C25 C23 121.0(7) . . ?
C26 C25 H25 119.5 . . ?
C25 C26 H26 120.3 . . ?
C27 C26 C25 119.4(7) . . ?
C27 C26 H26 120.3 . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.5(5) . . ?
C28 C27 H27 119.8 . . ?
C22 C28 C29 120.1(5) . . ?
C27 C28 C22 120.8(5) . . ?
C27 C28 C29 119.1(4) . . ?
F10 C29 C28 112.5(4) . . ?
F11 C29 C28 112.4(4) . . ?
F11 C29 F10 106.7(4) . . ?
F11 C29 F12 106.3(4) . . ?
F12 C29 C28 112.1(4) . . ?
F12 C29 F10 106.4(4) . . ?
O10 C30 C31 118.4(4) . . ?
O10 C30 O11 123.3(4) . . ?
O11 C30 C31 118.2(4) . . ?
C32 C31 C30 121.4(4) . . ?
C32 C31 C36 119.5(4) . . ?
C36 C31 C30 119.1(4) . . ?
C33 C32 C31 119.1(4) . . ?
O12 C32 C31 123.2(4) . . ?
O12 C32 C33 117.7(4) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.8(4) . . ?
C34 C33 H33 119.6 . . ?
C33 C34 H34 119.8 . . ?
C33 C34 C35 120.3(4) . . ?
C35 C34 H34 119.8 . . ?
C36 C35 C34 119.3(4) . . ?
O13 C35 C34 116.9(4) . . ?
O13 C35 C36 123.8(4) . . ?
C31 C36 H36 119.6 . . ?
C35 C36 C31 120.9(4) . . ?
C35 C36 H36 119.6 . . ?
C21 O8 Ru2 117.9(4) . . ?
C21 O9 Ru2 117.0(3) . 2_565 ?
C30 O10 Ru2 119.2(3) . . ?
C30 O11 Ru2 118.1(3) . 2_565 ?
C32 O12 H12 109.5 . . ?
C35 O13 H13A 109.5 . . ?
O8 Ru2 O9 179.31(14) . 2_565 ?
O8 Ru2 O11 89.86(13) . 2_565 ?
O8 Ru2 Ru2 89.32(9) . 2_565 ?
O8 Ru2 O14_1 90.28(19) . . ?
O9 Ru2 Ru2 90.05(10) 2_565 2_565 ?
O9 Ru2 O14_1 90.36(19) 2_565 . ?
O10 Ru2 O8 90.02(14) . . ?
O10 Ru2 O9 90.25(14) . 2_565 ?
O10 Ru2 O11 179.32(12) . 2_565 ?
O10 Ru2 Ru2 89.76(9) . 2_565 ?
O10 Ru2 O14_1 88.70(15) . . ?
O11 Ru2 O9 89.86(14) 2_565 2_565 ?
O11 Ru2 Ru2 89.56(8) 2_565 2_565 ?
O11 Ru2 O14_1 91.97(15) 2_565 . ?
Ru2 Ru2 O14_1 178.41(14) 2_565 . ?
H41A C41 H41B 108.7 . . ?
C42 C41 H41A 110.6 . . ?
C42 C41 H41B 110.6 . . ?
O15 C41 H41A 110.6 . . ?
O15 C41 H41B 110.6 . . ?
O15 C41 C42 105.8(4) . . ?
C41 C42 H42A 111.3 . . ?
C41 C42 H42B 111.3 . . ?
H42A C42 H42B 109.2 . . ?
C43 C42 C41 102.2(5) . . ?
C43 C42 H42A 111.3 . . ?
C43 C42 H42B 111.3 . . ?
C42 C43 H43A 111.4 . . ?
C42 C43 H43B 111.4 . . ?
C42 C43 C44 101.9(5) . . ?
H43A C43 H43B 109.3 . . ?
C44 C43 H43A 111.4 . . ?
C44 C43 H43B 111.4 . . ?
C43 C44 H44A 110.4 . . ?
C43 C44 H44B 110.4 . . ?
H44A C44 H44B 108.6 . . ?
O15 C44 C43 106.6(5) . . ?
O15 C44 H44A 110.4 . . ?
O15 C44 H44B 110.4 . . ?
C44 O15 C41 109.6(4) . . ?
H45A C45 H45B 108.7 . . ?
C46 C45 H45A 110.5 . . ?
C46 C45 H45B 110.5 . . ?
O16 C45 H45A 110.5 . . ?
O16 C45 H45B 110.5 . . ?
O16 C45 C46 105.9(4) . . ?
C45 C46 H46A 109.9 . . ?
C45 C46 H46B 109.9 . . ?
H46A C46 H46B 108.3 . . ?
C47 C46 C45 108.8(5) . . ?
C47 C46 H46A 109.9 . . ?
C47 C46 H46B 109.9 . . ?
C46 C47 H47A 110.3 . . ?
C46 C47 H47B 110.3 . . ?
C46 C47 C48 107.2(6) . . ?
H47A C47 H47B 108.5 . . ?
C48 C47 H47A 110.3 . . ?
C48 C47 H47B 110.3 . . ?
C47 C48 H48A 110.6 . . ?
C47 C48 H48B 110.6 . . ?
H48A C48 H48B 108.7 . . ?
O16 C48 C47 105.7(5) . . ?
O16 C48 H48A 110.6 . . ?
O16 C48 H48B 110.6 . . ?
C45 O16 C48 108.3(4) . . ?
C37_1 O14_1 Ru2 121.7(5) . . ?
C40_1 O14_1 Ru2 121.5(7) . . ?
C40_1 O14_1 C37_1 114.3(7) . . ?
O14_1 C37_1 H37A_1 114.9 . . ?
O14_1 C37_1 H37B_1 114.9 . . ?
H37A_1 C37_1 H37B_1 112.0 . . ?
C38_1 C37_1 O14_1 82.3(8) . . ?
C38_1 C37_1 H37A_1 114.9 . . ?
C38_1 C37_1 H37B_1 114.9 . . ?
C37_1 C38_1 H38A_1 109.3 . . ?
C37_1 C38_1 H38B_1 109.3 . . ?
H38A_1 C38_1 H38B_1 108.0 . . ?
C39_1 C38_1 C37_1 111.6(8) . . ?
C39_1 C38_1 H38A_1 109.3 . . ?
C39_1 C38_1 H38B_1 109.3 . . ?
C38_1 C39_1 H39A_1 110.3 . . ?
C38_1 C39_1 H39B_1 110.3 . . ?
H39A_1 C39_1 H39B_1 108.6 . . ?
C40_1 C39_1 C38_1 107.0(11) . . ?
C40_1 C39_1 H39A_1 110.3 . . ?
C40_1 C39_1 H39B_1 110.3 . . ?
O14_1 C40_1 C39_1 100.7(10) . . ?
O14_1 C40_1 H40A_1 111.6 . . ?
O14_1 C40_1 H40B_1 111.6 . . ?
C39_1 C40_1 H40A_1 111.6 . . ?
C39_1 C40_1 H40B_1 111.6 . . ?
H40A_1 C40_1 H40B_1 109.4 . . ?
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 1.510(5) . ?
C1 O1 1.263(4) . ?
C1 O2 1.261(4) . ?
C2 C3 1.398(5) . ?
C2 C8 1.401(5) . ?
C3 C4 1.510(5) . ?
C3 C5 1.393(5) . ?
C4 F1 1.339(4) . ?
C4 F2 1.341(5) . ?
C4 F3 1.340(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.385(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.383(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.391(5) . ?
C8 C9 1.507(5) . ?
C9 F4 1.343(4) . ?
C9 F5 1.339(4) . ?
C9 F6 1.333(4) . ?
C10 C11 1.479(5) . ?
C10 O3 1.276(4) . ?
C10 O4 1.268(4) . ?
C11 C12 1.406(5) . ?
C11 C16 1.399(5) . ?
C12 C13 1.398(6) . ?
C12 O5 1.357(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.375(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.390(6) . ?
C15 C16 1.389(5) . ?
C15 O6 1.365(5) . ?
C16 H16 0.9300 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.515(6) . ?
C17 O7 1.449(4) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.526(6) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.522(6) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 O7 1.442(4) . ?
O1 Ru1 2.066(2) . ?
O2 Ru1 2.073(2) 2_676 ?
O3 Ru1 2.054(2) . ?
O4 Ru1 2.071(2) 2_676 ?
O5 H5A 0.8200 . ?
O6 H6A 0.8200 . ?
O7 Ru1 2.326(3) . ?
Ru1 Ru1 2.2662(5) 2_676 ?
C21 C22 1.510(8) . ?
C21 O8 1.258(5) . ?
C21 O9 1.259(6) . ?
C22 C23 1.386(10) . ?
C22 C28 1.406(6) . ?
C23 C24 1.492(8) . ?
C23 C25 1.384(11) . ?
C24 F7 1.286(14) . ?
C24 F8 1.386(11) . ?
C24 F9 1.348(10) . ?
C25 H25 0.9300 . ?
C25 C26 1.379(10) . ?
C26 H26 0.9300 . ?
C26 C27 1.367(9) . ?
C27 H27 0.9300 . ?
C27 C28 1.380(8) . ?
C28 C29 1.498(8) . ?
C29 F10 1.346(6) . ?
C29 F11 1.334(6) . ?
C29 F12 1.338(5) . ?
C30 C31 1.479(6) . ?
C30 O10 1.262(5) . ?
C30 O11 1.280(6) . ?
C31 C32 1.395(6) . ?
C31 C36 1.402(6) . ?
C32 C33 1.391(7) . ?
C32 O12 1.365(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.383(7) . ?
C34 H34 0.9300 . ?
C34 C35 1.390(6) . ?
C35 C36 1.378(6) . ?
C35 O13 1.366(6) . ?
C36 H36 0.9300 . ?
O8 Ru2 2.069(4) . ?
O9 Ru2 2.072(4) 2_565 ?
O10 Ru2 2.054(3) . ?
O11 Ru2 2.070(3) 2_565 ?
O12 H12 0.8200 . ?
O13 H13A 0.8200 . ?
Ru2 Ru2 2.2619(7) 2_565 ?
Ru2 O14_1 2.323(4) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.507(8) . ?
C41 O15 1.423(6) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.501(9) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.515(10) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 O15 1.421(7) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C46 1.482(7) . ?
C45 O16 1.439(6) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C47 1.403(8) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 C48 1.477(9) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 O16 1.446(7) . ?
O14_1 C37_1 1.713(13) . ?
O14_1 C40_1 1.340(12) . ?
C37_1 H37A_1 0.9700 . ?
C37_1 H37B_1 0.9700 . ?
C37_1 C38_1 1.646(19) . ?
C38_1 H38A_1 0.9700 . ?
C38_1 H38B_1 0.9700 . ?
C38_1 C39_1 1.551(19) . ?
C39_1 H39A_1 0.9700 . ?
C39_1 H39B_1 0.9700 . ?
C39_1 C40_1 1.395(14) . ?
C40_1 H40A_1 0.9700 . ?
C40_1 H40B_1 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
C1 C2 C3 C4 -1.5(5) . . . . ?
C1 C2 C3 C5 180.0(3) . . . . ?
C1 C2 C8 C7 179.7(3) . . . . ?
C1 C2 C8 C9 -2.4(5) . . . . ?
C2 C1 O1 Ru1 177.1(2) . . . . ?
C2 C1 O2 Ru1 -178.0(2) . . . 2_676 ?
C2 C3 C4 F1 37.8(5) . . . . ?
C2 C3 C4 F2 -82.3(4) . . . . ?
C2 C3 C4 F3 158.2(3) . . . . ?
C2 C3 C5 C6 0.2(6) . . . . ?
C2 C8 C9 F4 38.6(5) . . . . ?
C2 C8 C9 F5 -81.6(4) . . . . ?
C2 C8 C9 F6 158.2(3) . . . . ?
C3 C2 C8 C7 -0.6(5) . . . . ?
C3 C2 C8 C9 177.3(3) . . . . ?
C3 C5 C6 C7 -0.2(6) . . . . ?
C4 C3 C5 C6 -178.4(4) . . . . ?
C5 C3 C4 F1 -143.6(3) . . . . ?
C5 C3 C4 F2 96.3(4) . . . . ?
C5 C3 C4 F3 -23.2(5) . . . . ?
C5 C6 C7 C8 -0.1(6) . . . . ?
C6 C7 C8 C2 0.6(6) . . . . ?
C6 C7 C8 C9 -177.4(3) . . . . ?
C7 C8 C9 F4 -143.4(3) . . . . ?
C7 C8 C9 F5 96.4(4) . . . . ?
C7 C8 C9 F6 -23.8(5) . . . . ?
C8 C2 C3 C4 178.8(3) . . . . ?
C8 C2 C3 C5 0.2(5) . . . . ?
C10 C11 C12 C13 -179.7(4) . . . . ?
C10 C11 C12 O5 -0.2(6) . . . . ?
C10 C11 C16 C15 -179.4(3) . . . . ?
C11 C10 O3 Ru1 -172.9(2) . . . . ?
C11 C10 O4 Ru1 173.1(2) . . . 2_676 ?
C11 C12 C13 C14 -1.3(6) . . . . ?
C12 C11 C16 C15 -1.6(6) . . . . ?
C12 C13 C14 C15 -0.9(6) . . . . ?
C13 C14 C15 C16 1.9(6) . . . . ?
C13 C14 C15 O6 -179.3(4) . . . . ?
C14 C15 C16 C11 -0.7(6) . . . . ?
C16 C11 C12 C13 2.6(6) . . . . ?
C16 C11 C12 O5 -178.0(4) . . . . ?
C17 C18 C19 C20 -16.2(5) . . . . ?
C18 C17 O7 C20 -41.9(4) . . . . ?
C18 C17 O7 Ru1 93.2(3) . . . . ?
C18 C19 C20 O7 -8.6(5) . . . . ?
C19 C20 O7 C17 31.6(4) . . . . ?
C19 C20 O7 Ru1 -102.6(4) . . . . ?
O1 C1 C2 C3 72.6(4) . . . . ?
O1 C1 C2 C8 -107.7(4) . . . . ?
O1 C1 O2 Ru1 1.0(5) . . . 2_676 ?
O2 C1 C2 C3 -108.3(4) . . . . ?
O2 C1 C2 C8 71.4(4) . . . . ?
O2 C1 O1 Ru1 -1.9(5) . . . . ?
O3 C10 C11 C12 4.0(5) . . . . ?
O3 C10 C11 C16 -178.3(3) . . . . ?
O3 C10 O4 Ru1 -5.7(4) . . . 2_676 ?
O4 C10 C11 C12 -174.9(3) . . . . ?
O4 C10 C11 C16 2.9(5) . . . . ?
O4 C10 O3 Ru1 5.9(4) . . . . ?
O5 C12 C13 C14 179.1(4) . . . . ?
O6 C15 C16 C11 -179.4(4) . . . . ?
O7 C17 C18 C19 35.1(4) . . . . ?
C21 C22 C23 C24 3.6(11) . . . . ?
C21 C22 C23 C25 -178.0(7) . . . . ?
C21 C22 C28 C27 175.6(5) . . . . ?
C21 C22 C28 C29 -3.5(7) . . . . ?
C22 C21 O8 Ru2 176.3(3) . . . . ?
C22 C21 O9 Ru2 -176.0(3) . . . 2_565 ?
C22 C23 C24 F7 30.3(12) . . . . ?
C22 C23 C24 F8 -89.1(11) . . . . ?
C22 C23 C24 F9 157.2(9) . . . . ?
C22 C23 C25 C26 2.1(15) . . . . ?
C22 C28 C29 F10 46.3(6) . . . . ?
C22 C28 C29 F11 -74.2(6) . . . . ?
C22 C28 C29 F12 166.1(4) . . . . ?
C23 C22 C28 C27 -2.9(8) . . . . ?
C23 C22 C28 C29 178.0(6) . . . . ?
C23 C25 C26 C27 -2.4(16) . . . . ?
C24 C23 C25 C26 -179.5(10) . . . . ?
C25 C23 C24 F7 -148.2(9) . . . . ?
C25 C23 C24 F8 92.5(11) . . . . ?
C25 C23 C24 F9 -21.3(15) . . . . ?
C25 C26 C27 C28 0.0(13) . . . . ?
C26 C27 C28 C22 2.7(10) . . . . ?
C26 C27 C28 C29 -178.2(7) . . . . ?
C27 C28 C29 F10 -132.8(5) . . . . ?
C27 C28 C29 F11 106.7(5) . . . . ?
C27 C28 C29 F12 -13.0(7) . . . . ?
C28 C22 C23 C24 -177.9(7) . . . . ?
C28 C22 C23 C25 0.5(11) . . . . ?
C30 C31 C32 C33 178.6(4) . . . . ?
C30 C31 C32 O12 -2.0(6) . . . . ?
C30 C31 C36 C35 -179.9(4) . . . . ?
C31 C30 O10 Ru2 -179.9(3) . . . . ?
C31 C30 O11 Ru2 -179.9(3) . . . 2_565 ?
C31 C32 C33 C34 2.6(7) . . . . ?
C32 C31 C36 C35 0.7(6) . . . . ?
C32 C33 C34 C35 -1.8(7) . . . . ?
C33 C34 C35 C36 0.4(7) . . . . ?
C33 C34 C35 O13 -179.9(4) . . . . ?
C34 C35 C36 C31 0.1(6) . . . . ?
C36 C31 C32 C33 -2.0(6) . . . . ?
C36 C31 C32 O12 177.4(4) . . . . ?
O8 C21 C22 C23 71.4(7) . . . . ?
O8 C21 C22 C28 -107.1(6) . . . . ?
O8 C21 O9 Ru2 2.7(6) . . . 2_565 ?
O9 C21 C22 C23 -109.8(7) . . . . ?
O9 C21 C22 C28 71.7(6) . . . . ?
O9 C21 O8 Ru2 -2.4(6) . . . . ?
O10 C30 C31 C32 -176.1(4) . . . . ?
O10 C30 C31 C36 4.5(6) . . . . ?
O10 C30 O11 Ru2 -0.3(6) . . . 2_565 ?
O11 C30 C31 C32 3.5(6) . . . . ?
O11 C30 C31 C36 -175.9(4) . . . . ?
O11 C30 O10 Ru2 0.5(6) . . . . ?
O12 C32 C33 C34 -176.8(4) . . . . ?
O13 C35 C36 C31 -179.6(4) . . . . ?
Ru2 O14_1 C37_1 C38_1 -115.6(7) . . . . ?
Ru2 O14_1 C40_1 C39_1 110.7(8) . . . . ?
C41 C42 C43 C44 -36.5(6) . . . . ?
C42 C41 O15 C44 -15.6(6) . . . . ?
C42 C43 C44 O15 28.3(7) . . . . ?
C43 C44 O15 C41 -8.1(8) . . . . ?
O15 C41 C42 C43 32.9(5) . . . . ?
C45 C46 C47 C48 -13.1(12) . . . . ?
C46 C45 O16 C48 11.8(7) . . . . ?
C46 C47 C48 O16 20.2(12) . . . . ?
C47 C48 O16 C45 -19.6(9) . . . . ?
O16 C45 C46 C47 1.1(9) . . . . ?
O14_1 C37_1 C38_1 C39_1 -24.0(10) . . . . ?
C37_1 O14_1 C40_1 C39_1 -52.1(11) . . . . ?
C37_1 C38_1 C39_1 C40_1 2.2(15) . . . . ?
C38_1 C39_1 C40_1 O14_1 28.1(13) . . . . ?
C40_1 O14_1 C37_1 C38_1 47.1(10) . . . . ?
