#------------------------------------------------------------------------------
#$Date: 2025-01-29 01:59:31 +0200 (Wed, 29 Jan 2025) $
#$Revision: 297509 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/79/7717932.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_7717932
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         'C36 H32 Br4 O14 Ru2, 4(C4 H8 O)'
_chemical_formula_sum            'C52 H64 Br4 O18 Ru2'
_chemical_formula_weight         1498.81
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-01-12
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2024-10-28 deposited with the CCDC.	2024-12-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.0102(6)
_cell_length_b                   18.1666(4)
_cell_length_c                   18.4141(5)
_cell_measurement_reflns_used    25096
_cell_measurement_temperature    102.15
_cell_measurement_theta_max      31.5750
_cell_measurement_theta_min      1.5790
_cell_volume                     5690.3(3)
_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      102.15
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.626
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_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      -0.0230825000
_diffrn_orient_matrix_UB_12      -0.0156901000
_diffrn_orient_matrix_UB_13      0.0280678000
_diffrn_orient_matrix_UB_21      -0.0240231000
_diffrn_orient_matrix_UB_22      0.0319662000
_diffrn_orient_matrix_UB_23      0.0006031000
_diffrn_orient_matrix_UB_31      -0.0251343000
_diffrn_orient_matrix_UB_32      -0.0159829000
_diffrn_orient_matrix_UB_33      -0.0263452000
_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  0.0404
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            44345
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.500
_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    3.410
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79313
_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    1.750
_exptl_crystal_description       block
_exptl_crystal_F_000             2992
_exptl_crystal_size_max          0.269
_exptl_crystal_size_mid          0.242
_exptl_crystal_size_min          0.146
_refine_diff_density_max         0.859
_refine_diff_density_min         -1.034
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.210
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         6528
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.211
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0432
_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)+(0.0341P)²+17.5929P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1030
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5859
_reflns_number_total             6528
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03020f2.cif
_cod_data_source_block           ru2_3-br-4-oh_homo
_cod_database_code               7717932
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         Ru2C40O14Br4H32
_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 92.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.43
_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
 C24-C25 \\sim C24-C25A
 with sigma of 0.02
 C25-C26 \\sim C25A-C26
 with sigma of 0.02
 C16-O7 \\sim C16A-O7
 with sigma of 0.04
 C15-C16 \\sim C15A-C16A
 with sigma of 0.02
 C15-O7 \\sim C15A-O7
 with sigma of 0.02
 C16-C17 \\sim C16A-C17A
 with sigma of 0.02
 C17-O7 \\sim C17A-O7
 with sigma of 0.04
 C17-C18 \\sim C17A-C18A
 with sigma of 0.02
 C16-C18 \\sim C16A-C18A
 with sigma of 0.04
 C18-O7 \\sim C18A-O7
 with sigma of 0.02
 C15-C17 \\sim C15A-C17A
 with sigma of 0.04
3. Others
 Sof(H24C)=Sof(H24D)=Sof(C25A)=Sof(H25C)=Sof(H25D)=Sof(H26C)=Sof(H26D)=1-FVAR(1)
 Sof(H24A)=Sof(H24B)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H26A)=Sof(H26B)=FVAR(1)
 Sof(C15A)=Sof(H15C)=Sof(H15D)=Sof(C16A)=Sof(H16C)=Sof(H16D)=Sof(C17A)=
 Sof(H17C)=Sof(H17D)=Sof(C18A)=Sof(H18C)=Sof(H18D)=1-FVAR(2)
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(C17)=Sof(H17A)=
 Sof(H17B)=Sof(C18)=Sof(H18A)=Sof(H18B)=FVAR(2)
4.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C15A(H15C,H15D), C16(H16A,H16B), C16A(H16C,H16D), C17(H17A,
 H17B), C17A(H17C,H17D), C18(H18A,H18B), C18A(H18C,H18D), C19(H19A,H19B),
 C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B),
  C24(H24C,H24D), C25(H25A,H25B), C25A(H25C,H25D), C26(H26A,H26B), C26(H26C,
 H26D)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C7(H7), C10(H10), C13(H13), C14(H14)
4.c Idealised tetrahedral OH refined as rotating group:
 O3(H3A), O6(H6A)
;
_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 1.663
_oxdiff_exptl_absorpt_empirical_full_min 0.490
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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
Br1 Br 0.55742(3) 0.40981(3) 0.45842(2) 0.03700(12) Uani 1 1 d . . . . .
Br2 Br 0.85082(4) 0.86263(2) 0.66026(3) 0.04713(15) Uani 1 1 d . . . . .
C1 C 0.8539(2) 0.50529(19) 0.45012(19) 0.0202(7) Uani 1 1 d . . . . .
C2 C 0.7723(2) 0.51073(19) 0.42282(19) 0.0215(7) Uani 1 1 d . . . . .
C3 C 0.7133(2) 0.4652(2) 0.4486(2) 0.0240(8) Uani 1 1 d . . . . .
H3 H 0.724680 0.429273 0.484528 0.029 Uiso 1 1 calc R U . . .
C4 C 0.6376(2) 0.4724(2) 0.4218(2) 0.0253(8) Uani 1 1 d . . . . .
C5 C 0.6193(3) 0.5240(2) 0.3682(2) 0.0300(9) Uani 1 1 d . . . . .
C6 C 0.6797(3) 0.5692(2) 0.3432(2) 0.0344(10) Uani 1 1 d . . . . .
H6 H 0.668754 0.605140 0.307163 0.041 Uiso 1 1 calc R U . . .
C7 C 0.7550(3) 0.5626(2) 0.3698(2) 0.0281(8) Uani 1 1 d . . . . .
H7 H 0.795355 0.593672 0.351692 0.034 Uiso 1 1 calc R U . . .
C8 C 0.9531(2) 0.5934(2) 0.60176(19) 0.0210(7) Uani 1 1 d . . . . .
C9 C 0.9186(2) 0.6442(2) 0.6555(2) 0.0224(7) Uani 1 1 d . . . . .
C10 C 0.9062(2) 0.7172(2) 0.6377(2) 0.0260(8) Uani 1 1 d . . . . .
H10 H 0.925003 0.735888 0.592727 0.031 Uiso 1 1 calc R U . . .
C11 C 0.8669(2) 0.7626(2) 0.6845(2) 0.0268(8) Uani 1 1 d . . . . .
C12 C 0.8392(2) 0.7374(2) 0.7510(2) 0.0277(8) Uani 1 1 d . . . . .
C13 C 0.8546(3) 0.6645(2) 0.7703(2) 0.0303(9) Uani 1 1 d . . . . .
H13 H 0.838406 0.646652 0.816427 0.036 Uiso 1 1 calc R U . . .
C14 C 0.8934(3) 0.6180(2) 0.7226(2) 0.0298(9) Uani 1 1 d . . . . .
H14 H 0.902772 0.568183 0.735734 0.036 Uiso 1 1 calc R U . . .
C15 C 0.9914(7) 0.7003(6) 0.3707(7) 0.033(3) Uani 0.492(11) 1 d D . P A 1
H15A H 0.970619 0.724469 0.414893 0.040 Uiso 0.492(11) 1 calc R U P A 1
H15B H 0.947177 0.677651 0.343802 0.040 Uiso 0.492(11) 1 calc R U P A 1
C15A C 0.9967(7) 0.6852(11) 0.3433(8) 0.057(6) Uani 0.508(11) 1 d D . P A 2
H15C H 0.971909 0.726206 0.370323 0.068 Uiso 0.508(11) 1 calc R U P A 2
H15D H 0.954762 0.651911 0.325625 0.068 Uiso 0.508(11) 1 calc R U P A 2
C16 C 1.0352(5) 0.7554(4) 0.3231(5) 0.033(2) Uani 0.492(11) 1 d D . P A 1
H16A H 0.998771 0.784864 0.292928 0.039 Uiso 0.492(11) 1 calc R U P A 1
H16B H 1.068789 0.788664 0.352217 0.039 Uiso 0.492(11) 1 calc R U P A 1
C16A C 1.0435(6) 0.7142(7) 0.2811(6) 0.036(3) Uani 0.508(11) 1 d D . P A 2
H16C H 1.027098 0.764838 0.268381 0.044 Uiso 0.508(11) 1 calc R U P A 2
H16D H 1.037819 0.682272 0.237829 0.044 Uiso 0.508(11) 1 calc R U P A 2
C17 C 1.0838(10) 0.7028(6) 0.2774(6) 0.045(4) Uani 0.492(11) 1 d D . P A 1
H17A H 1.057037 0.692338 0.230800 0.054 Uiso 0.492(11) 1 calc R U P A 1
H17B H 1.136159 0.724149 0.266995 0.054 Uiso 0.492(11) 1 calc R U P A 1
C17A C 1.1287(5) 0.7130(4) 0.3098(5) 0.025(2) Uani 0.508(11) 1 d D . P A 2
H17C H 1.167073 0.707679 0.269738 0.030 Uiso 0.508(11) 1 calc R U P A 2
H17D H 1.140965 0.757966 0.337910 0.030 Uiso 0.508(11) 1 calc R U P A 2
C18 C 1.0917(7) 0.6333(4) 0.3221(5) 0.035(3) Uani 0.492(11) 1 d D . P A 1
H18A H 1.068892 0.590863 0.295806 0.042 Uiso 0.492(11) 1 calc R U P A 1
H18B H 1.147750 0.622813 0.332251 0.042 Uiso 0.492(11) 1 calc R U P A 1
C18A C 1.1277(5) 0.6453(5) 0.3581(5) 0.027(2) Uani 0.508(11) 1 d D . P A 2
H18C H 1.136541 0.599957 0.329374 0.032 Uiso 0.508(11) 1 calc R U P A 2
H18D H 1.168301 0.648687 0.396431 0.032 Uiso 0.508(11) 1 calc R U P A 2
C19 C 0.3963(3) 0.4496(3) 0.2571(3) 0.0471(12) Uani 1 1 d . . . . .
H19A H 0.432185 0.419904 0.226617 0.057 Uiso 1 1 calc R U . . .
H19B H 0.393584 0.500030 0.236946 0.057 Uiso 1 1 calc R U . . .
C20 C 0.3183(4) 0.4164(4) 0.2588(3) 0.0654(17) Uani 1 1 d . . . . .
H20A H 0.321297 0.362423 0.252105 0.079 Uiso 1 1 calc R U . . .
H20B H 0.284076 0.437539 0.220601 0.079 Uiso 1 1 calc R U . . .
C21 C 0.2878(3) 0.4357(4) 0.3343(3) 0.0584(15) Uani 1 1 d . . . . .
H21A H 0.259524 0.483339 0.333980 0.070 Uiso 1 1 calc R U . . .
H21B H 0.252349 0.396932 0.353024 0.070 Uiso 1 1 calc R U . . .
C22 C 0.3619(3) 0.4404(3) 0.3787(3) 0.0472(12) Uani 1 1 d . . . . .
H22A H 0.358636 0.481828 0.413464 0.057 Uiso 1 1 calc R U . . .
H22B H 0.369922 0.394266 0.406346 0.057 Uiso 1 1 calc R U . . .
O1 O 0.90323(16) 0.55041(13) 0.42516(14) 0.0228(5) Uani 1 1 d . . . . .
O2 O 0.86986(15) 0.45544(13) 0.49702(13) 0.0210(5) Uani 1 1 d . . . . .
O3 O 0.54780(19) 0.53521(19) 0.33939(19) 0.0403(8) Uani 1 1 d . . . . .
H3A H 0.519803 0.497714 0.346001 0.060 Uiso 1 1 calc R U . . .
O4 O 0.98179(16) 0.62019(14) 0.54441(13) 0.0215(5) Uani 1 1 d . . . . .
O5 O 0.95012(16) 0.52471(14) 0.61594(13) 0.0223(5) Uani 1 1 d . . . . .
O6 O 0.79926(19) 0.78407(16) 0.79463(16) 0.0331(7) Uani 1 1 d . . . . .
H6A H 0.780613 0.760674 0.830005 0.050 Uiso 1 1 calc R U . . .
O7 O 1.04951(16) 0.64629(14) 0.38896(14) 0.0240(6) Uani 1 1 d D . . . .
O8 O 0.4235(2) 0.4514(3) 0.3304(2) 0.0620(12) Uani 1 1 d . . . . .
Ru1 Ru 1.01644(2) 0.54802(2) 0.46387(2) 0.01703(8) Uani 1 1 d . . . . .
C23 C 0.6587(3) 0.7190(3) 0.9175(3) 0.0520(14) Uani 1 1 d . . . . .
H23A H 0.641214 0.668084 0.928011 0.062 Uiso 1 1 calc R U . . .
H23B H 0.633249 0.735825 0.872159 0.062 Uiso 1 1 calc R U . . .
C24 C 0.6386(4) 0.7694(4) 0.9796(3) 0.0670(19) Uani 1 1 d D . . . .
H24A H 0.608558 0.742444 1.017173 0.080 Uiso 0.497(19) 1 calc R U P B 1
H24B H 0.606159 0.811103 0.962140 0.080 Uiso 0.497(19) 1 calc R U P B 1
H24C H 0.586334 0.758244 1.000589 0.080 Uiso 0.503(19) 1 calc R U P B 2
H24D H 0.640984 0.821918 0.965346 0.080 Uiso 0.503(19) 1 calc R U P B 2
C25 C 0.7169(7) 0.7978(6) 1.0111(7) 0.064(5) Uani 0.497(19) 1 d D . P B 1
H25A H 0.726335 0.849660 0.997121 0.077 Uiso 0.497(19) 1 calc R U P B 1
H25B H 0.717529 0.793820 1.064701 0.077 Uiso 0.497(19) 1 calc R U P B 1
C25A C 0.7054(7) 0.7480(9) 1.0304(5) 0.061(5) Uani 0.503(19) 1 d D . P B 2
H25C H 0.697241 0.698452 1.051481 0.073 Uiso 0.503(19) 1 calc R U P B 2
H25D H 0.711931 0.784254 1.070131 0.073 Uiso 0.503(19) 1 calc R U P B 2
C26 C 0.7754(4) 0.7491(3) 0.9785(3) 0.0543(14) Uani 1 1 d D . . . .
H26A H 0.824801 0.776393 0.969494 0.065 Uiso 0.497(19) 1 calc R U P B 1
H26B H 0.786872 0.707517 1.011503 0.065 Uiso 0.497(19) 1 calc R U P B 1
H26C H 0.796078 0.799710 0.972687 0.065 Uiso 0.503(19) 1 calc R U P B 2
H26D H 0.818087 0.716801 0.996211 0.065 Uiso 0.503(19) 1 calc R U P B 2
O9 O 0.7437(2) 0.72205(19) 0.91085(17) 0.0454(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'
Br Br -0.2901 2.4595 '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 117.2(3) . . ?
O1 C1 O2 124.4(3) . . ?
O2 C1 C2 118.4(3) . . ?
C3 C2 C1 121.6(3) . . ?
C3 C2 C7 119.5(4) . . ?
C7 C2 C1 118.9(3) . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.7(4) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 Br1 119.0(3) . . ?
C3 C4 C5 121.5(4) . . ?
C5 C4 Br1 119.5(3) . . ?
C6 C5 C4 117.7(4) . . ?
O3 C5 C4 125.7(4) . . ?
O3 C5 C6 116.7(4) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 C5 121.2(4) . . ?
C7 C6 H6 119.4 . . ?
C2 C7 H7 119.8 . . ?
C6 C7 C2 120.5(4) . . ?
C6 C7 H7 119.8 . . ?
O4 C8 C9 118.3(3) . . ?
O4 C8 O5 124.4(3) . . ?
O5 C8 C9 117.3(3) . . ?
C10 C9 C8 120.1(3) . . ?
C10 C9 C14 119.5(4) . . ?
C14 C9 C8 120.2(3) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.2(4) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 Br2 120.0(3) . . ?
C10 C11 C12 121.5(4) . . ?
C12 C11 Br2 118.4(3) . . ?
C11 C12 C13 118.3(4) . . ?
O6 C12 C11 119.2(4) . . ?
O6 C12 C13 122.6(4) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.4(4) . . ?
C14 C13 H13 119.8 . . ?
C9 C14 H14 120.0 . . ?
C13 C14 C9 120.0(4) . . ?
C13 C14 H14 120.0 . . ?
H15A C15 H15B 108.9 . . ?
C16 C15 H15A 110.9 . . ?
C16 C15 H15B 110.9 . . ?
O7 C15 H15A 110.9 . . ?
O7 C15 H15B 110.9 . . ?
O7 C15 C16 104.3(8) . . ?
H15C C15A H15D 108.6 . . ?
C16A C15A H15C 110.3 . . ?
C16A C15A H15D 110.3 . . ?
O7 C15A H15C 110.3 . . ?
O7 C15A H15D 110.3 . . ?
O7 C15A C16A 107.0(9) . . ?
C15 C16 H16A 111.8 . . ?
C15 C16 H16B 111.8 . . ?
H16A C16 H16B 109.5 . . ?
C17 C16 C15 99.9(8) . . ?
C17 C16 H16A 111.8 . . ?
C17 C16 H16B 111.8 . . ?
C15A C16A H16C 111.1 . . ?
C15A C16A H16D 111.1 . . ?
C15A C16A C17A 103.5(8) . . ?
H16C C16A H16D 109.0 . . ?
C17A C16A H16C 111.1 . . ?
C17A C16A H16D 111.1 . . ?
C16 C17 H17A 110.6 . . ?
C16 C17 H17B 110.6 . . ?
H17A C17 H17B 108.7 . . ?
C18 C17 C16 105.8(7) . . ?
C18 C17 H17A 110.6 . . ?
C18 C17 H17B 110.6 . . ?
C16A C17A H17C 111.4 . . ?
C16A C17A H17D 111.4 . . ?
H17C C17A H17D 109.3 . . ?
C18A C17A C16A 101.7(7) . . ?
C18A C17A H17C 111.4 . . ?
C18A C17A H17D 111.4 . . ?
C17 C18 H18A 110.4 . . ?
C17 C18 H18B 110.4 . . ?
H18A C18 H18B 108.6 . . ?
O7 C18 C17 106.5(6) . . ?
O7 C18 H18A 110.4 . . ?
O7 C18 H18B 110.4 . . ?
C17A C18A H18C 111.1 . . ?
C17A C18A H18D 111.1 . . ?
H18C C18A H18D 109.1 . . ?
O7 C18A C17A 103.3(6) . . ?
O7 C18A H18C 111.1 . . ?
O7 C18A H18D 111.1 . . ?
H19A C19 H19B 108.6 . . ?
C20 C19 H19A 110.4 . . ?
C20 C19 H19B 110.4 . . ?
O8 C19 H19A 110.4 . . ?
O8 C19 H19B 110.4 . . ?
O8 C19 C20 106.6(5) . . ?
C19 C20 H20A 111.1 . . ?
C19 C20 H20B 111.1 . . ?
C19 C20 C21 103.5(5) . . ?
H20A C20 H20B 109.0 . . ?
C21 C20 H20A 111.1 . . ?
C21 C20 H20B 111.1 . . ?
C20 C21 H21A 111.2 . . ?
C20 C21 H21B 111.2 . . ?
H21A C21 H21B 109.1 . . ?
C22 C21 C20 103.0(5) . . ?
C22 C21 H21A 111.2 . . ?
C22 C21 H21B 111.2 . . ?
C21 C22 H22A 110.3 . . ?
C21 C22 H22B 110.3 . . ?
H22A C22 H22B 108.6 . . ?
O8 C22 C21 107.0(4) . . ?
O8 C22 H22A 110.3 . . ?
O8 C22 H22B 110.3 . . ?
C1 O1 Ru1 118.9(2) . . ?
C1 O2 Ru1 117.1(2) . 5_766 ?
C5 O3 H3A 109.5 . . ?
C8 O4 Ru1 117.8(2) . . ?
C8 O5 Ru1 118.1(2) . 5_766 ?
C12 O6 H6A 109.5 . . ?
C15 O7 C18 104.7(6) . . ?
C15 O7 Ru1 119.9(5) . . ?
C15A O7 C18A 110.8(6) . . ?
C15A O7 Ru1 125.5(6) . . ?
C18 O7 Ru1 120.0(3) . . ?
C18A O7 Ru1 116.5(3) . . ?
C22 O8 C19 111.0(4) . . ?
O1 Ru1 O2 179.46(10) . 5_766 ?
O1 Ru1 O4 88.18(10) . . ?
O1 Ru1 O5 91.43(10) . 5_766 ?
O1 Ru1 O7 90.27(10) . . ?
O1 Ru1 Ru1 89.35(7) . 5_766 ?
O2 Ru1 O4 92.07(10) 5_766 . ?
O2 Ru1 O7 90.21(10) 5_766 . ?
O2 Ru1 Ru1 90.17(7) 5_766 5_766 ?
O4 Ru1 O7 90.44(10) . . ?
O4 Ru1 Ru1 89.81(7) . 5_766 ?
O5 Ru1 O2 88.32(10) 5_766 5_766 ?
O5 Ru1 O4 179.30(11) 5_766 . ?
O5 Ru1 O7 90.14(10) 5_766 . ?
O5 Ru1 Ru1 89.61(7) 5_766 5_766 ?
Ru1 Ru1 O7 179.54(7) 5_766 . ?
H23A C23 H23B 108.8 . . ?
C24 C23 H23A 110.6 . . ?
C24 C23 H23B 110.6 . . ?
O9 C23 H23A 110.6 . . ?
O9 C23 H23B 110.6 . . ?
O9 C23 C24 105.6(5) . . ?
C23 C24 H24A 110.3 . . ?
C23 C24 H24B 110.3 . . ?
C23 C24 H24C 112.1 . . ?
C23 C24 H24D 112.1 . . ?
C23 C24 C25 107.0(6) . . ?
C23 C24 C25A 98.1(6) . . ?
H24A C24 H24B 108.6 . . ?
H24C C24 H24D 109.8 . . ?
C25 C24 H24A 110.3 . . ?
C25 C24 H24B 110.3 . . ?
C25A C24 H24C 112.1 . . ?
C25A C24 H24D 112.1 . . ?
C24 C25 H25A 111.1 . . ?
C24 C25 H25B 111.1 . . ?
H25A C25 H25B 109.1 . . ?
C26 C25 C24 103.4(7) . . ?
C26 C25 H25A 111.1 . . ?
C26 C25 H25B 111.1 . . ?
C24 C25A H25C 111.6 . . ?
C24 C25A H25D 111.6 . . ?
C24 C25A C26 101.1(7) . . ?
H25C C25A H25D 109.4 . . ?
C26 C25A H25C 111.6 . . ?
C26 C25A H25D 111.6 . . ?
C25 C26 H26A 110.1 . . ?
C25 C26 H26B 110.1 . . ?
C25A C26 H26C 110.9 . . ?
C25A C26 H26D 110.9 . . ?
H26A C26 H26B 108.4 . . ?
H26C C26 H26D 108.9 . . ?
O9 C26 C25 107.9(7) . . ?
O9 C26 C25A 104.2(6) . . ?
O9 C26 H26A 110.1 . . ?
O9 C26 H26B 110.1 . . ?
O9 C26 H26C 110.9 . . ?
O9 C26 H26D 110.9 . . ?
C26 O9 C23 108.2(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
Br1 C4 1.900(4) . ?
Br2 C11 1.892(4) . ?
C1 C2 1.480(5) . ?
C1 O1 1.260(4) . ?
C1 O2 1.280(4) . ?
C2 C3 1.384(5) . ?
C2 C7 1.388(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(6) . ?
C4 C5 1.396(6) . ?
C5 C6 1.393(6) . ?
C5 O3 1.342(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.375(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.475(5) . ?
C8 O4 1.262(4) . ?
C8 O5 1.275(4) . ?
C9 C10 1.382(5) . ?
C9 C14 1.392(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.368(5) . ?
C11 C12 1.389(6) . ?
C12 C13 1.396(6) . ?
C12 O6 1.352(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.385(5) . ?
C14 H14 0.9500 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.525(12) . ?
C15 O7 1.433(10) . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
C15A C16A 1.492(13) . ?
C15A O7 1.419(11) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.516(11) . ?
C16A H16C 0.9900 . ?
C16A H16D 0.9900 . ?
C16A C17A 1.542(11) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.513(11) . ?
C17A H17C 0.9900 . ?
C17A H17D 0.9900 . ?
C17A C18A 1.517(9) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 O7 1.444(8) . ?
C18A H18C 0.9900 . ?
C18A H18D 0.9900 . ?
C18A O7 1.447(8) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.457(8) . ?
C19 O8 1.426(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.524(9) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.504(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 O8 1.388(6) . ?
O1 Ru1 2.054(3) . ?
O2 Ru1 2.065(3) 5_766 ?
O3 H3A 0.8400 . ?
O4 Ru1 2.065(2) . ?
O5 Ru1 2.056(2) 5_766 ?
O6 H6A 0.8400 . ?
O7 Ru1 2.325(2) . ?
Ru1 Ru1 2.2642(5) 5_766 ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.504(8) . ?
C23 O9 1.451(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 H24C 0.9900 . ?
C24 H24D 0.9900 . ?
C24 C25 1.543(14) . ?
C24 C25A 1.524(12) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.459(12) . ?
C25A H25C 0.9900 . ?
C25A H25D 0.9900 . ?
C25A C26 1.527(12) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 H26C 0.9900 . ?
C26 H26D 0.9900 . ?
C26 O9 1.443(6) . ?
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
Br1 C4 C5 C6 179.5(3) . . . . ?
Br1 C4 C5 O3 1.0(6) . . . . ?
Br2 C11 C12 C13 -176.8(3) . . . . ?
Br2 C11 C12 O6 2.6(5) . . . . ?
C1 C2 C3 C4 179.8(3) . . . . ?
C1 C2 C7 C6 -180.0(4) . . . . ?
C2 C1 O1 Ru1 177.7(2) . . . . ?
C2 C1 O2 Ru1 -178.1(2) . . . 5_766 ?
C2 C3 C4 Br1 -179.5(3) . . . . ?
C2 C3 C4 C5 0.9(6) . . . . ?
C3 C2 C7 C6 0.4(6) . . . . ?
C3 C4 C5 C6 -0.9(6) . . . . ?
C3 C4 C5 O3 -179.5(4) . . . . ?
C4 C5 C6 C7 0.7(7) . . . . ?
C5 C6 C7 C2 -0.5(7) . . . . ?
C7 C2 C3 C4 -0.6(6) . . . . ?
C8 C9 C10 C11 173.2(4) . . . . ?
C8 C9 C14 C13 -174.2(4) . . . . ?
C9 C8 O4 Ru1 -172.1(2) . . . . ?
C9 C8 O5 Ru1 171.6(2) . . . 5_766 ?
C9 C10 C11 Br2 179.5(3) . . . . ?
C9 C10 C11 C12 0.7(6) . . . . ?
C10 C9 C14 C13 1.5(6) . . . . ?
C10 C11 C12 C13 2.0(6) . . . . ?
C10 C11 C12 O6 -178.6(4) . . . . ?
C11 C12 C13 C14 -2.9(6) . . . . ?
C12 C13 C14 C9 1.2(7) . . . . ?
C14 C9 C10 C11 -2.4(6) . . . . ?
C15 C16 C17 C18 -24.4(14) . . . . ?
C15A C16A C17A C18A 34.0(13) . . . . ?
C16 C15 O7 C18 -42.7(10) . . . . ?
C16 C15 O7 Ru1 178.9(6) . . . . ?
C16 C17 C18 O7 0.2(14) . . . . ?
C16A C15A O7 C18A -2.8(16) . . . . ?
C16A C15A O7 Ru1 -151.8(8) . . . . ?
C16A C17A C18A O7 -35.5(9) . . . . ?
C17 C18 O7 C15 26.1(12) . . . . ?
C17 C18 O7 Ru1 164.5(8) . . . . ?
C17A C18A O7 C15A 24.8(12) . . . . ?
C17A C18A O7 Ru1 176.9(5) . . . . ?
C19 C20 C21 C22 -29.3(7) . . . . ?
C20 C19 O8 C22 -15.8(7) . . . . ?
C20 C21 C22 O8 20.6(7) . . . . ?
C21 C22 O8 C19 -3.7(7) . . . . ?
O1 C1 C2 C3 -177.9(3) . . . . ?
O1 C1 C2 C7 2.5(5) . . . . ?
O1 C1 O2 Ru1 2.1(5) . . . 5_766 ?
O2 C1 C2 C3 2.2(5) . . . . ?
O2 C1 C2 C7 -177.4(3) . . . . ?
O2 C1 O1 Ru1 -2.4(5) . . . . ?
O3 C5 C6 C7 179.4(4) . . . . ?
O4 C8 C9 C10 10.8(5) . . . . ?
O4 C8 C9 C14 -173.5(4) . . . . ?
O4 C8 O5 Ru1 -6.7(5) . . . 5_766 ?
O5 C8 C9 C10 -167.6(4) . . . . ?
O5 C8 C9 C14 8.0(5) . . . . ?
O5 C8 O4 Ru1 6.2(5) . . . . ?
O6 C12 C13 C14 177.7(4) . . . . ?
O7 C15 C16 C17 41.1(12) . . . . ?
O7 C15A C16A C17A -20.1(16) . . . . ?
O8 C19 C20 C21 27.9(6) . . . . ?
C23 C24 C25 C26 -13.5(10) . . . . ?
C23 C24 C25A C26 46.2(9) . . . . ?
C24 C23 O9 C26 19.8(6) . . . . ?
C24 C25 C26 O9 26.0(9) . . . . ?
C24 C25A C26 O9 -36.0(10) . . . . ?
C25 C26 O9 C23 -29.7(7) . . . . ?
C25A C26 O9 C23 10.5(7) . . . . ?
O9 C23 C24 C25 -3.5(8) . . . . ?
O9 C23 C24 C25A -41.1(8) . . . . ?
